Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610484/Gau-11916.inp" -scrdir="/scratch/webmo-5066/610484/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11917. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C12H4 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.42293 0.06673 0.00473 C 1.48969 -1.35618 -0.00406 C 0.06676 -1.42291 -0.00878 C -1.22936 -2.25452 -0.01796 C -2.24034 -2.90318 -0.02511 H -3.15772 -3.4918 -0.0316 C 2.32134 -2.65229 -0.00973 C 2.97003 -3.66326 -0.01415 H 3.55867 -4.58065 -0.01817 C 2.12958 1.43499 0.0155 C 2.68076 2.50223 0.02391 H 3.18092 3.47068 0.03154 C -0.83165 1.29612 0.00567 C -1.48034 2.30709 0.01009 H -2.06898 3.22447 0.01411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,4) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(5,6) 1.2012 estimate D2E/DX2 ! ! R10 R(6,7) 1.09 estimate D2E/DX2 ! ! R11 R(8,9) 1.2012 estimate D2E/DX2 ! ! R12 R(9,10) 1.09 estimate D2E/DX2 ! ! R13 R(11,12) 1.2012 estimate D2E/DX2 ! ! R14 R(12,13) 1.09 estimate D2E/DX2 ! ! R15 R(14,15) 1.2012 estimate D2E/DX2 ! ! R16 R(15,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,14) 150.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 90.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 150.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 90.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 150.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,3) 90.0 estimate D2E/DX2 ! ! A11 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,5) 150.0 estimate D2E/DX2 ! ! A13 L(4,5,6,16,-1) 180.0 estimate D2E/DX2 ! ! A14 L(5,6,7,16,-1) 180.0 estimate D2E/DX2 ! ! A15 L(3,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A16 L(8,9,10,7,-1) 180.0 estimate D2E/DX2 ! ! A17 L(2,11,12,15,-1) 180.0 estimate D2E/DX2 ! ! A18 L(11,12,13,16,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,14,15,12,-1) 180.0 estimate D2E/DX2 ! ! A20 L(14,15,16,13,-1) 180.0 estimate D2E/DX2 ! ! A21 L(4,5,6,16,-2) 180.0 estimate D2E/DX2 ! ! A22 L(5,6,7,16,-2) 180.0 estimate D2E/DX2 ! ! A23 L(3,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! A24 L(8,9,10,7,-2) 180.0 estimate D2E/DX2 ! ! A25 L(2,11,12,15,-2) 180.0 estimate D2E/DX2 ! ! A26 L(11,12,13,16,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,14,15,12,-2) 180.0 estimate D2E/DX2 ! ! A28 L(14,15,16,13,-2) 180.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,4,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,1) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.422928 0.066731 0.004725 3 6 0 1.489688 -1.356176 -0.004059 4 6 0 0.066760 -1.422908 -0.008785 5 6 0 -1.229362 -2.254524 -0.017957 6 6 0 -2.240336 -2.903184 -0.025112 7 1 0 -3.157721 -3.491796 -0.031604 8 6 0 2.321342 -2.652294 -0.009730 9 6 0 2.970032 -3.663265 -0.014153 10 1 0 3.558670 -4.580647 -0.018166 11 6 0 2.129575 1.434991 0.015504 12 6 0 2.680760 2.502233 0.023912 13 1 0 3.180919 3.470676 0.031541 14 6 0 -0.831654 1.296117 0.005670 15 6 0 -1.480344 2.307089 0.010093 16 1 0 -2.068982 3.224470 0.014107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.014547 1.424500 0.000000 4 C 1.424500 2.014547 1.424500 0.000000 5 C 2.567982 3.524682 2.863643 1.540000 0.000000 6 C 3.667181 4.716015 4.038163 2.741200 1.201200 7 H 4.707955 5.800585 5.114688 3.831200 2.291200 8 C 3.524682 2.863643 1.540000 2.567982 3.572923 9 C 4.716015 4.038163 2.741200 3.667181 4.429387 10 H 5.800585 5.114688 3.831200 4.707955 5.323165 11 C 2.567982 1.540000 2.863643 3.524682 4.989599 12 C 3.667181 2.741200 4.038163 4.716015 6.157722 13 H 4.707955 3.831200 5.114688 5.800585 7.227098 14 C 1.540000 2.567982 3.524682 2.863643 3.572923 15 C 2.741200 3.667181 4.716015 4.038163 4.568598 16 H 3.831200 4.707955 5.800585 5.114688 5.543047 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 4.568598 5.543047 0.000000 9 C 5.265527 6.130176 1.201200 0.000000 10 H 6.036754 6.804093 2.291200 1.090000 0.000000 11 C 6.157722 7.227098 4.091858 5.167152 6.183149 12 C 7.310139 8.367755 5.167152 6.172398 7.137204 13 H 8.367755 9.415857 6.183150 7.137204 8.060333 14 C 4.429387 5.323165 5.052877 6.248894 7.335657 15 C 5.265527 6.036754 6.248894 7.446580 8.534246 16 H 6.130176 6.804093 7.335657 8.534246 9.622440 11 12 13 14 15 11 C 0.000000 12 C 1.201200 0.000000 13 H 2.291200 1.090000 0.000000 14 C 2.964500 3.713772 4.564003 0.000000 15 C 3.713772 4.165700 4.804349 1.201200 0.000000 16 H 4.564003 4.804349 5.255700 2.291200 1.090000 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208666 -0.778752 -0.000000 2 6 0 -1.024987 -0.066502 -0.000000 3 6 0 -0.312737 1.167152 0.000000 4 6 0 0.920916 0.454902 0.000000 5 6 0 2.460916 0.454902 0.000000 6 6 0 3.662116 0.454902 0.000000 7 1 0 4.752116 0.454902 0.000000 8 6 0 -0.312737 2.707152 0.000000 9 6 0 -0.312737 3.908352 0.000000 10 1 0 -0.312737 4.998352 0.000000 11 6 0 -2.358666 -0.836502 -0.000000 12 6 0 -3.398936 -1.437102 -0.000000 13 1 0 -4.342904 -1.982102 -0.000000 14 6 0 0.208666 -2.318752 -0.000000 15 6 0 0.208666 -3.519952 -0.000000 16 1 0 0.208666 -4.609952 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1020166 0.7778690 0.4559983 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 483.7040383960 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= 188 RedAO= T EigKep= 7.62D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -459.176716034 A.U. after 18 cycles NFock= 18 Conv=0.75D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.27270 -10.26259 -10.25502 -10.24910 -10.22035 Alpha occ. eigenvalues -- -10.21560 -10.21164 -10.21025 -10.21002 -10.20178 Alpha occ. eigenvalues -- -10.19766 -10.19530 -0.93610 -0.77346 -0.77006 Alpha occ. eigenvalues -- -0.75647 -0.75461 -0.67845 -0.67769 -0.58985 Alpha occ. eigenvalues -- -0.58386 -0.53362 -0.52758 -0.50970 -0.50725 Alpha occ. eigenvalues -- -0.46575 -0.42656 -0.41980 -0.39942 -0.31751 Alpha occ. eigenvalues -- -0.31215 -0.29841 -0.29609 -0.29379 -0.28035 Alpha occ. eigenvalues -- -0.27920 -0.27532 -0.17302 Alpha virt. eigenvalues -- -0.13294 -0.01196 0.01418 0.02631 0.05230 Alpha virt. eigenvalues -- 0.05761 0.05994 0.08580 0.09719 0.09978 Alpha virt. eigenvalues -- 0.10188 0.10849 0.11001 0.13568 0.16941 Alpha virt. eigenvalues -- 0.19361 0.19577 0.22965 0.28944 0.32976 Alpha virt. eigenvalues -- 0.37093 0.42080 0.42421 0.43320 0.43792 Alpha virt. eigenvalues -- 0.44873 0.47590 0.48501 0.50185 0.50855 Alpha virt. eigenvalues -- 0.51361 0.52315 0.54847 0.56337 0.57360 Alpha virt. eigenvalues -- 0.58083 0.58136 0.60610 0.62307 0.62801 Alpha virt. eigenvalues -- 0.63545 0.66414 0.70727 0.70867 0.71393 Alpha virt. eigenvalues -- 0.72077 0.72823 0.73523 0.74063 0.76743 Alpha virt. eigenvalues -- 0.78682 0.80377 0.80534 0.80680 0.83435 Alpha virt. eigenvalues -- 0.86846 0.88401 0.89411 0.89460 0.93006 Alpha virt. eigenvalues -- 0.97259 0.99948 1.06334 1.11692 1.13584 Alpha virt. eigenvalues -- 1.14315 1.14736 1.15477 1.19292 1.21381 Alpha virt. eigenvalues -- 1.26079 1.27334 1.34278 1.36896 1.42119 Alpha virt. eigenvalues -- 1.49257 1.50763 1.52395 1.52633 1.53298 Alpha virt. eigenvalues -- 1.53415 1.53605 1.54532 1.54616 1.55247 Alpha virt. eigenvalues -- 1.55733 1.56480 1.59356 1.60697 1.65611 Alpha virt. eigenvalues -- 1.68321 1.70863 1.71179 1.71950 1.75476 Alpha virt. eigenvalues -- 1.77342 1.77997 1.84886 1.87439 1.88638 Alpha virt. eigenvalues -- 1.91693 1.92738 1.93219 1.93459 1.94172 Alpha virt. eigenvalues -- 1.95414 1.97272 1.98852 2.00482 2.09010 Alpha virt. eigenvalues -- 2.11250 2.13686 2.15047 2.17065 2.18522 Alpha virt. eigenvalues -- 2.21820 2.31205 2.31844 2.37446 2.42737 Alpha virt. eigenvalues -- 2.43906 2.49673 2.57136 2.58740 2.60647 Alpha virt. eigenvalues -- 2.63190 2.66276 2.69641 2.75460 2.83311 Alpha virt. eigenvalues -- 2.84799 2.88541 2.94162 3.09867 3.28221 Alpha virt. eigenvalues -- 3.35339 3.39843 3.53145 3.88327 4.02784 Alpha virt. eigenvalues -- 4.03114 4.11543 4.18058 4.20701 4.20917 Alpha virt. eigenvalues -- 4.24202 4.47146 4.73195 4.83277 5.21522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.695739 0.402306 0.110931 0.116724 -0.070280 -0.005827 2 C 0.402306 5.834214 0.169252 0.091338 0.032161 0.002214 3 C 0.110931 0.169252 5.996031 0.280635 -0.094683 -0.009962 4 C 0.116724 0.091338 0.280635 5.810396 0.199609 -0.293673 5 C -0.070280 0.032161 -0.094683 0.199609 4.715874 0.685068 6 C -0.005827 0.002214 -0.009962 -0.293673 0.685068 6.011030 7 H 0.000035 -0.000001 0.000006 0.002931 0.035833 0.324666 8 C 0.030799 -0.134029 0.144133 -0.092969 -0.013572 -0.001717 9 C 0.001464 -0.016492 -0.362331 -0.008710 -0.001993 -0.000213 10 H 0.000002 0.000023 0.003153 0.000016 0.000004 0.000000 11 C -0.091237 0.078005 -0.171769 0.056624 0.000303 0.000014 12 C -0.001912 -0.403855 -0.019574 0.003063 0.000009 0.000000 13 H -0.000028 0.003667 0.000044 -0.000002 -0.000000 0.000000 14 C 0.111240 -0.046760 0.046020 -0.120249 -0.013196 -0.002054 15 C -0.345851 0.003219 0.002061 -0.009963 -0.001298 -0.000206 16 H 0.003152 -0.000009 0.000001 0.000005 -0.000000 0.000000 7 8 9 10 11 12 1 C 0.000035 0.030799 0.001464 0.000002 -0.091237 -0.001912 2 C -0.000001 -0.134029 -0.016492 0.000023 0.078005 -0.403855 3 C 0.000006 0.144133 -0.362331 0.003153 -0.171769 -0.019574 4 C 0.002931 -0.092969 -0.008710 0.000016 0.056624 0.003063 5 C 0.035833 -0.013572 -0.001993 0.000004 0.000303 0.000009 6 C 0.324666 -0.001717 -0.000213 0.000000 0.000014 0.000000 7 H 0.408662 0.000000 0.000000 0.000000 -0.000000 -0.000000 8 C 0.000000 4.808439 0.647778 0.040050 -0.013254 -0.000748 9 C 0.000000 0.647778 6.203522 0.322946 -0.000757 -0.000022 10 H 0.000000 0.040050 0.322946 0.408786 0.000000 0.000000 11 C -0.000000 -0.013254 -0.000757 0.000000 4.861758 0.639898 12 C -0.000000 -0.000748 -0.000022 0.000000 0.639898 6.307524 13 H -0.000000 0.000001 0.000000 0.000000 0.045603 0.319013 14 C 0.000005 -0.000215 -0.000002 0.000000 -0.031546 -0.006333 15 C 0.000000 -0.000003 -0.000000 0.000000 -0.004967 -0.002862 16 H 0.000000 0.000000 0.000000 0.000000 0.000023 0.000020 13 14 15 16 1 C -0.000028 0.111240 -0.345851 0.003152 2 C 0.003667 -0.046760 0.003219 -0.000009 3 C 0.000044 0.046020 0.002061 0.000001 4 C -0.000002 -0.120249 -0.009963 0.000005 5 C -0.000000 -0.013196 -0.001298 -0.000000 6 C 0.000000 -0.002054 -0.000206 0.000000 7 H -0.000000 0.000005 0.000000 0.000000 8 C 0.000001 -0.000215 -0.000003 0.000000 9 C 0.000000 -0.000002 -0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.045603 -0.031546 -0.004967 0.000023 12 C 0.319013 -0.006333 -0.002862 0.000020 13 H 0.408734 0.000023 0.000029 0.000001 14 C 0.000023 4.790012 0.661915 0.039755 15 C 0.000029 0.661915 6.156079 0.322894 16 H 0.000001 0.039755 0.322894 0.412077 Mulliken charges: 1 1 C 0.042744 2 C -0.015253 3 C -0.093949 4 C -0.035775 5 C 0.526162 6 C -0.709340 7 H 0.227863 8 C 0.585308 9 C -0.785192 10 H 0.225019 11 C 0.631302 12 C -0.834221 13 H 0.222915 14 C 0.571386 15 C -0.781049 16 H 0.222080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042744 2 C -0.015253 3 C -0.093949 4 C -0.035775 5 C 0.526162 6 C -0.481477 8 C 0.585308 9 C -0.560173 11 C 0.631302 12 C -0.611306 14 C 0.571386 15 C -0.558968 Electronic spatial extent (au): = 2269.8717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6226 Y= -0.1775 Z= -0.0000 Tot= 0.6474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3294 YY= -50.1885 ZZ= -69.7269 XY= 2.8928 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0855 YY= 7.2264 ZZ= -12.3120 XY= 2.8928 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.2897 YYY= 5.6450 ZZZ= 0.0000 XYY= -12.2930 XXY= -17.1953 XXZ= -0.0000 XZZ= 0.5013 YZZ= 0.0558 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.0564 YYYY= -1011.9541 ZZZZ= -71.8937 XXXY= 28.3737 XXXZ= -0.0000 YYYX= -129.4855 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -503.8683 XXZZ= -272.9201 YYZZ= -319.7339 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -42.5449 N-N= 4.837040383960D+02 E-N=-2.030288887004D+03 KE= 4.540641128358D+02 Symmetry A' KE= 4.405623964652D+02 Symmetry A" KE= 1.350171637054D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042577782 0.175752380 0.001238784 2 6 -0.037878681 0.170822171 0.000964287 3 6 -0.026358117 -0.189216829 -0.001274761 4 6 -0.043843183 -0.095423950 -0.000735282 5 6 0.100842705 0.034151419 0.000520712 6 6 -0.033577519 -0.020325973 -0.000229935 7 1 0.013896789 0.010251636 0.000106780 8 6 -0.037293317 0.097074234 0.000500288 9 6 0.021619149 -0.032577920 -0.000140360 10 1 -0.010239781 0.014140090 0.000058332 11 6 -0.026348371 -0.102736646 -0.000728549 12 6 0.018865267 0.034340730 0.000273948 13 1 -0.009038631 -0.015111198 -0.000122777 14 6 0.038578170 -0.099508864 -0.000511779 15 6 -0.022094033 0.032603360 0.000139084 16 1 0.010291773 -0.014234640 -0.000058772 ------------------------------------------------------------------- Cartesian Forces: Max 0.189216829 RMS 0.058276454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092800563 RMS 0.031496851 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.00235 0.00235 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04718 0.04718 Eigenvalues --- 0.04718 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36874 Eigenvalues --- 0.36874 0.41790 0.41790 1.04222 1.04222 Eigenvalues --- 1.04222 1.04222 RFO step: Lambda=-1.29283123D-01 EMin= 2.34830092D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.07476432 RMS(Int)= 0.00124394 Iteration 2 RMS(Cart)= 0.00266866 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00001141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001141 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.05102 0.00000 -0.05155 -0.05152 2.64039 R2 2.69191 0.09280 0.00000 0.09450 0.09448 2.78640 R3 2.91018 -0.08275 0.00000 -0.11098 -0.11098 2.79920 R4 2.69191 0.08823 0.00000 0.08940 0.08941 2.78133 R5 2.91018 -0.08178 0.00000 -0.10967 -0.10967 2.80051 R6 2.69191 -0.05662 0.00000 -0.05780 -0.05783 2.63409 R7 2.91018 -0.08018 0.00000 -0.10753 -0.10753 2.80265 R8 2.91018 -0.08131 0.00000 -0.10905 -0.10905 2.80113 R9 2.26994 0.02200 0.00000 0.01044 0.01044 2.28038 R10 2.05980 -0.01723 0.00000 -0.02006 -0.02006 2.03974 R11 2.26994 0.02166 0.00000 0.01028 0.01028 2.28022 R12 2.05980 -0.01743 0.00000 -0.02029 -0.02029 2.03951 R13 2.26994 0.02160 0.00000 0.01025 0.01025 2.28019 R14 2.05980 -0.01757 0.00000 -0.02046 -0.02046 2.03934 R15 2.26994 0.02183 0.00000 0.01036 0.01036 2.28030 R16 2.05980 -0.01754 0.00000 -0.02042 -0.02042 2.03938 A1 1.57080 -0.00072 0.00000 -0.00039 -0.00038 1.57042 A2 2.09440 0.03034 0.00000 0.04413 0.04413 2.13852 A3 2.61799 -0.02962 0.00000 -0.04374 -0.04375 2.57424 A4 1.57080 -0.00136 0.00000 -0.00193 -0.00189 1.56891 A5 2.09440 0.03384 0.00000 0.04956 0.04954 2.14394 A6 2.61799 -0.03248 0.00000 -0.04763 -0.04765 2.57034 A7 1.57080 0.00306 0.00000 0.00382 0.00381 1.57461 A8 2.61799 -0.03015 0.00000 -0.04385 -0.04384 2.57415 A9 2.09440 0.02709 0.00000 0.04003 0.04003 2.13443 A10 1.57080 -0.00098 0.00000 -0.00150 -0.00155 1.56925 A11 2.09440 0.03118 0.00000 0.04573 0.04575 2.14015 A12 2.61799 -0.03020 0.00000 -0.04423 -0.04421 2.57378 A13 3.14159 -0.00719 0.00000 -0.02265 -0.02265 3.11894 A14 3.14159 -0.00231 0.00000 -0.00977 -0.00977 3.13182 A15 3.14159 -0.00288 0.00000 -0.00908 -0.00908 3.13251 A16 3.14159 -0.00202 0.00000 -0.00854 -0.00854 3.13305 A17 3.14159 -0.00247 0.00000 -0.00778 -0.00778 3.13381 A18 3.14159 -0.00226 0.00000 -0.00954 -0.00954 3.13205 A19 3.14159 -0.00198 0.00000 -0.00622 -0.00622 3.13537 A20 3.14159 -0.00201 0.00000 -0.00848 -0.00848 3.13312 A21 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A27 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A28 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.092801 0.000450 NO RMS Force 0.031497 0.000300 NO Maximum Displacement 0.212650 0.001800 NO RMS Displacement 0.074162 0.001200 NO Predicted change in Energy=-5.770680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011975 0.062168 0.000356 2 6 0 1.384430 0.110120 0.004883 3 6 0 1.432194 -1.360892 -0.004263 4 6 0 0.039218 -1.411412 -0.008795 5 6 0 -1.180743 -2.253322 -0.017803 6 6 0 -2.189172 -2.916046 -0.025039 7 1 0 -3.096935 -3.499992 -0.031472 8 6 0 2.269491 -2.585021 -0.009462 9 6 0 2.941637 -3.587109 -0.013757 10 1 0 3.535153 -4.488512 -0.017655 11 6 0 2.144823 1.382091 0.015216 12 6 0 2.755858 2.422525 0.023636 13 1 0 3.293449 3.358235 0.031171 14 6 0 -0.850895 1.282970 0.005529 15 6 0 -1.528098 2.281699 0.009788 16 1 0 -2.126160 3.180012 0.013653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397235 0.000000 3 C 2.027498 1.471816 0.000000 4 C 1.474497 2.030970 1.393900 0.000000 5 C 2.593808 3.488049 2.761169 1.482295 0.000000 6 C 3.689253 4.682863 3.941222 2.688849 1.206725 7 H 4.712427 5.754725 5.008942 3.768041 2.286080 8 C 3.494681 2.836781 1.483100 2.520214 3.466152 9 C 4.694810 4.011825 2.689711 3.627357 4.332784 10 H 5.769846 5.076764 3.768901 4.657272 5.218787 11 C 2.528675 1.481964 2.834110 3.498258 4.927140 12 C 3.637682 2.688566 4.008380 4.698964 6.112454 13 H 4.668065 3.767664 5.073035 5.774179 7.177072 14 C 1.481274 2.524333 3.493222 2.837640 3.551719 15 C 2.687943 3.632987 4.693826 4.011969 4.548389 16 H 3.767083 4.663535 5.769057 5.076470 5.515064 6 7 8 9 10 6 C 0.000000 7 H 1.079383 0.000000 8 C 4.470962 5.443913 0.000000 9 C 5.174520 6.039226 1.206639 0.000000 10 H 5.936379 6.705367 2.285879 1.079261 0.000000 11 C 6.104025 7.163305 3.969148 5.032763 6.033082 12 C 7.277090 8.326730 5.031219 6.012621 6.954958 13 H 8.332400 9.374230 6.030956 6.954393 7.850620 14 C 4.407228 5.284202 4.969748 6.172628 7.248997 15 C 5.239732 5.990902 6.173088 7.377126 8.454171 16 H 6.096507 6.750325 7.249683 8.454422 9.531931 11 12 13 14 15 11 C 0.000000 12 C 1.206622 0.000000 13 H 2.285768 1.079172 0.000000 14 C 2.997374 3.782537 4.634972 0.000000 15 C 3.781491 4.286292 4.940313 1.206682 0.000000 16 H 4.633986 4.940445 5.422567 2.285856 1.079194 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.850063 0.000000 2 6 0 -1.019792 0.105076 -0.000000 3 6 0 -0.011646 1.177401 -0.000000 4 6 0 1.007545 0.226503 0.000000 5 6 0 2.465105 -0.043156 0.000000 6 6 0 3.646417 -0.289502 0.000000 7 1 0 4.700865 -0.520167 0.000000 8 6 0 0.264251 2.634613 -0.000000 9 6 0 0.499475 3.818102 -0.000000 10 1 0 0.718900 4.874822 -0.000000 11 6 0 -2.457507 -0.254361 -0.000000 12 6 0 -3.625787 -0.556120 -0.000000 13 1 0 -4.668044 -0.835963 -0.000000 14 6 0 -0.272395 -2.306076 0.000000 15 6 0 -0.501671 -3.490776 0.000000 16 1 0 -0.715697 -4.548534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1086707 0.8019983 0.4653616 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 487.9121409393 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= 188 RedAO= T EigKep= 5.88D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994155 0.000000 0.000000 0.107966 Ang= 12.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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) = -459.236906896 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026610064 0.111077491 0.000782019 2 6 -0.017965993 0.107887728 0.000627043 3 6 -0.013503317 -0.125016594 -0.000830410 4 6 -0.043351559 -0.050911080 -0.000452665 5 6 0.068644854 0.022056214 0.000346932 6 6 -0.017977532 -0.010405558 -0.000120095 7 1 0.007940201 0.005620319 0.000059513 8 6 -0.021738709 0.064882398 0.000344023 9 6 0.011962064 -0.017114119 -0.000071905 10 1 -0.005832949 0.007861086 0.000032005 11 6 -0.017120964 -0.068317119 -0.000483256 12 6 0.011132358 0.017928061 0.000146900 13 1 -0.005413998 -0.008221181 -0.000068298 14 6 0.023111736 -0.066766336 -0.000351769 15 6 -0.012403301 0.017305693 0.000071781 16 1 0.005907044 -0.007867003 -0.000031818 ------------------------------------------------------------------- Cartesian Forces: Max 0.125016594 RMS 0.037438166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058046580 RMS 0.020826890 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.02D-02 DEPred=-5.77D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.522 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.73953. Iteration 1 RMS(Cart)= 0.12804380 RMS(Int)= 0.00380040 Iteration 2 RMS(Cart)= 0.00785490 RMS(Int)= 0.00005506 Iteration 3 RMS(Cart)= 0.00003115 RMS(Int)= 0.00005251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005251 ClnCor: largest displacement from symmetrization is 1.39D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 -0.02765 -0.08963 0.00000 -0.08950 2.55089 R2 2.78640 0.05250 0.16435 0.00000 0.16426 2.95066 R3 2.79920 -0.05666 -0.19305 0.00000 -0.19305 2.60615 R4 2.78133 0.04998 0.15554 0.00000 0.15563 2.93695 R5 2.80051 -0.05616 -0.19078 0.00000 -0.19078 2.60973 R6 2.63409 -0.03152 -0.10059 0.00000 -0.10071 2.53338 R7 2.80265 -0.05473 -0.18705 0.00000 -0.18705 2.61561 R8 2.80113 -0.05805 -0.18969 0.00000 -0.18969 2.61144 R9 2.28038 0.01102 0.01816 0.00000 0.01816 2.29854 R10 2.03974 -0.00972 -0.03490 0.00000 -0.03490 2.00484 R11 2.28022 0.01110 0.01788 0.00000 0.01788 2.29810 R12 2.03951 -0.00977 -0.03530 0.00000 -0.03530 2.00420 R13 2.28019 0.01127 0.01782 0.00000 0.01782 2.29801 R14 2.03934 -0.00983 -0.03559 0.00000 -0.03559 2.00375 R15 2.28030 0.01146 0.01802 0.00000 0.01802 2.29832 R16 2.03938 -0.00982 -0.03552 0.00000 -0.03552 2.00386 A1 1.57042 -0.00110 -0.00066 0.00000 -0.00062 1.56980 A2 2.13852 0.02635 0.07676 0.00000 0.07674 2.21527 A3 2.57424 -0.02525 -0.07610 0.00000 -0.07613 2.49812 A4 1.56891 -0.00025 -0.00328 0.00000 -0.00309 1.56582 A5 2.14394 0.02793 0.08618 0.00000 0.08608 2.23002 A6 2.57034 -0.02769 -0.08290 0.00000 -0.08299 2.48735 A7 1.57461 0.00123 0.00663 0.00000 0.00659 1.58120 A8 2.57415 -0.02594 -0.07627 0.00000 -0.07625 2.49790 A9 2.13443 0.02471 0.06964 0.00000 0.06966 2.20409 A10 1.56925 0.00012 -0.00269 0.00000 -0.00288 1.56637 A11 2.14015 0.02449 0.07959 0.00000 0.07969 2.21984 A12 2.57378 -0.02461 -0.07690 0.00000 -0.07681 2.49698 A13 3.11894 -0.00433 -0.03940 0.00000 -0.03940 3.07954 A14 3.13182 -0.00088 -0.01700 0.00000 -0.01700 3.11482 A15 3.13251 -0.00126 -0.01580 0.00000 -0.01580 3.11671 A16 3.13305 -0.00112 -0.01485 0.00000 -0.01485 3.11820 A17 3.13381 -0.00119 -0.01354 0.00000 -0.01354 3.12027 A18 3.13205 -0.00122 -0.01660 0.00000 -0.01660 3.11545 A19 3.13537 -0.00095 -0.01083 0.00000 -0.01083 3.12454 A20 3.13312 -0.00114 -0.01474 0.00000 -0.01474 3.11837 A21 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A24 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A27 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A28 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.058047 0.000450 NO RMS Force 0.020827 0.000300 NO Maximum Displacement 0.390235 0.001800 NO RMS Displacement 0.126388 0.001200 NO Predicted change in Energy=-4.763189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026779 0.168616 0.000984 2 6 0 1.322968 0.186530 0.005180 3 6 0 1.335892 -1.367555 -0.004596 4 6 0 -0.004472 -1.392616 -0.008809 5 6 0 -1.093341 -2.243484 -0.017476 6 6 0 -2.096343 -2.931528 -0.024856 7 1 0 -2.986934 -3.508022 -0.031190 8 6 0 2.175745 -2.467743 -0.009004 9 6 0 2.889373 -3.452436 -0.013065 10 1 0 3.491481 -4.325523 -0.016758 11 6 0 2.154250 1.289283 0.014659 12 6 0 2.865364 2.275707 0.023040 13 1 0 3.462728 3.151731 0.030379 14 6 0 -0.869892 1.259994 0.005327 15 6 0 -1.596903 2.234994 0.009285 16 1 0 -2.210862 3.099566 0.012889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349872 0.000000 3 C 2.053466 1.554169 0.000000 4 C 1.561422 2.063006 1.340605 0.000000 5 C 2.637446 3.426957 2.582362 1.381915 0.000000 6 C 3.727554 4.627621 3.771825 2.597005 1.216336 7 H 4.720299 5.676821 4.823809 3.656573 2.277046 8 C 3.435346 2.787937 1.384119 2.430894 3.276781 9 C 4.649318 3.961821 2.600020 3.552072 4.162163 10 H 5.707517 5.006151 3.660094 4.563298 5.035423 11 C 2.452135 1.381008 2.780084 3.442849 4.798783 12 C 3.578381 2.596915 3.951380 4.657636 6.008001 13 H 4.590914 3.656723 4.994857 5.716126 7.061756 14 C 1.379118 2.441508 3.430684 2.790249 3.510670 15 C 2.595242 3.566773 4.645411 3.961783 4.506779 16 H 3.655247 4.579715 5.703941 5.004831 5.458750 6 7 8 9 10 6 C 0.000000 7 H 1.060914 0.000000 8 C 4.297219 5.266492 0.000000 9 C 5.012869 5.876599 1.216101 0.000000 10 H 5.759086 6.529807 2.276525 1.060579 0.000000 11 C 5.990355 7.031928 3.757162 4.798445 5.771934 12 C 7.192784 8.228236 4.793425 5.728307 6.630976 13 H 8.240896 9.271151 5.765099 6.629151 7.477458 14 C 4.367373 5.217008 4.813744 6.028218 7.086611 15 C 5.190718 5.908981 6.029009 7.243896 8.302573 16 H 6.032299 6.653154 7.087858 8.303120 9.362133 11 12 13 14 15 11 C 0.000000 12 C 1.216054 0.000000 13 H 2.276197 1.060337 0.000000 14 C 3.024298 3.870934 4.727673 0.000000 15 C 3.868533 4.462474 5.142054 1.216218 0.000000 16 H 4.725603 5.142657 5.673856 2.276463 1.060398 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.924879 -0.000000 2 6 0 -1.030243 -0.052667 -0.000000 3 6 0 -0.020137 1.128489 0.000000 4 6 0 1.007716 0.267827 0.000000 5 6 0 2.387728 0.195333 0.000000 6 6 0 3.596094 0.056325 0.000000 7 1 0 4.646434 -0.093089 -0.000000 8 6 0 0.068121 2.509791 0.000000 9 6 0 0.175833 3.721112 0.000000 10 1 0 0.294455 4.775037 0.000000 11 6 0 -2.381183 -0.339274 -0.000000 12 6 0 -3.565108 -0.616959 -0.000000 13 1 0 -4.590750 -0.885983 -0.000000 14 6 0 -0.080016 -2.301673 -0.000000 15 6 0 -0.171269 -3.514463 -0.000000 16 1 0 -0.275360 -4.569739 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1275810 0.8477367 0.4839180 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 496.6883865311 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= 188 RedAO= T EigKep= 3.10D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999362 -0.000000 -0.000000 -0.035716 Ang= -4.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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) = -459.278781943 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004217873 0.003044542 0.000031986 2 6 0.004436710 -0.000676957 0.000009144 3 6 0.009946688 -0.014815858 -0.000063486 4 6 -0.035174644 0.022161165 0.000033569 5 6 -0.005788786 -0.015845213 -0.000117583 6 6 0.007082499 0.005645404 0.000057077 7 1 -0.003353835 -0.003098053 -0.000029711 8 6 0.021517131 -0.006805940 0.000022099 9 6 -0.004917300 0.007765386 0.000034170 10 1 0.002862225 -0.003728472 -0.000014890 11 6 0.021053046 0.006445331 0.000104386 12 6 -0.004771706 -0.007254497 -0.000060250 13 1 0.002981218 0.003810853 0.000033086 14 6 -0.021790153 0.006600501 -0.000024223 15 6 0.004621658 -0.007023881 -0.000030381 16 1 -0.002922624 0.003775686 0.000015006 ------------------------------------------------------------------- Cartesian Forces: Max 0.035174644 RMS 0.009456982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027414514 RMS 0.008946457 Search for a local minimum. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.00235 0.00235 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04718 0.04718 Eigenvalues --- 0.04740 0.20115 0.25000 0.25000 0.25000 Eigenvalues --- 0.25012 0.28515 0.28519 0.28519 0.33776 Eigenvalues --- 0.34813 0.34813 0.34813 0.35575 0.36453 Eigenvalues --- 0.37491 0.37733 0.48525 1.03734 1.04222 Eigenvalues --- 1.04222 1.04223 RFO step: Lambda=-1.46122830D-02 EMin= 2.34826416D-03 Quartic linear search produced a step of -0.04036. Iteration 1 RMS(Cart)= 0.17314062 RMS(Int)= 0.00552609 Iteration 2 RMS(Cart)= 0.01254966 RMS(Int)= 0.00001775 Iteration 3 RMS(Cart)= 0.00005880 RMS(Int)= 0.00000300 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 ClnCor: largest displacement from symmetrization is 3.63D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55089 0.02541 0.00361 0.04192 0.04552 2.59641 R2 2.95066 0.00467 -0.00663 0.03605 0.02942 2.98008 R3 2.60615 0.01494 0.00779 0.01518 0.02297 2.62912 R4 2.93695 0.00393 -0.00628 0.03290 0.02661 2.96356 R5 2.60973 0.01399 0.00770 0.01253 0.02023 2.62996 R6 2.53338 0.02741 0.00406 0.04499 0.04906 2.58243 R7 2.61561 0.01401 0.00755 0.01326 0.02081 2.63642 R8 2.61144 0.00981 0.00766 -0.00093 0.00673 2.61817 R9 2.29854 -0.00452 -0.00073 -0.00138 -0.00211 2.29643 R10 2.00484 0.00450 0.00141 0.00633 0.00773 2.01257 R11 2.29810 -0.00447 -0.00072 -0.00137 -0.00209 2.29600 R12 2.00420 0.00469 0.00142 0.00678 0.00821 2.01241 R13 2.29801 -0.00384 -0.00072 -0.00080 -0.00152 2.29649 R14 2.00375 0.00483 0.00144 0.00709 0.00853 2.01228 R15 2.29832 -0.00362 -0.00073 -0.00057 -0.00129 2.29702 R16 2.00386 0.00477 0.00143 0.00695 0.00839 2.01225 A1 1.56980 -0.00122 0.00002 -0.00485 -0.00483 1.56497 A2 2.21527 0.01952 -0.00310 0.08441 0.08132 2.29658 A3 2.49812 -0.01830 0.00307 -0.07956 -0.07649 2.42163 A4 1.56582 0.00191 0.00012 0.00598 0.00610 1.57192 A5 2.23002 0.01772 -0.00347 0.07949 0.07602 2.30604 A6 2.48735 -0.01963 0.00335 -0.08547 -0.08212 2.40523 A7 1.58120 -0.00169 -0.00027 -0.00487 -0.00514 1.57605 A8 2.49790 -0.01824 0.00308 -0.07967 -0.07659 2.42131 A9 2.20409 0.01993 -0.00281 0.08454 0.08173 2.28582 A10 1.56637 0.00100 0.00012 0.00374 0.00387 1.57024 A11 2.21984 0.01232 -0.00322 0.05815 0.05493 2.27477 A12 2.49698 -0.01331 0.00310 -0.06190 -0.05880 2.43817 A13 3.07954 0.00158 0.00159 0.01628 0.01787 3.09742 A14 3.11482 0.00156 0.00069 0.08317 0.08386 3.19868 A15 3.11671 0.00210 0.00064 0.02950 0.03014 3.14685 A16 3.11820 0.00048 0.00060 0.02206 0.02266 3.14086 A17 3.12027 0.00192 0.00055 0.02713 0.02768 3.14794 A18 3.11545 0.00063 0.00067 0.03020 0.03087 3.14632 A19 3.12454 0.00173 0.00044 0.02458 0.02502 3.14957 A20 3.11837 0.00039 0.00060 0.01721 0.01781 3.13618 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027415 0.000450 NO RMS Force 0.008946 0.000300 NO Maximum Displacement 0.691369 0.001800 NO RMS Displacement 0.179571 0.001200 NO Predicted change in Energy=-7.810638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078393 0.252974 0.001361 2 6 0 1.295263 0.224293 0.005334 3 6 0 1.264313 -1.343620 -0.004662 4 6 0 -0.102103 -1.323809 -0.008670 5 6 0 -1.171576 -2.204544 -0.017467 6 6 0 -2.142826 -2.934868 -0.025017 7 1 0 -2.956113 -3.622441 -0.031820 8 6 0 2.163655 -2.410186 -0.008678 9 6 0 2.951751 -3.334903 -0.012134 10 1 0 3.641910 -4.145910 -0.015169 11 6 0 2.250099 1.236750 0.014617 12 6 0 3.089464 2.115519 0.022706 13 1 0 3.828585 2.882042 0.029782 14 6 0 -0.979903 1.312644 0.005326 15 6 0 -1.774895 2.232152 0.008729 16 1 0 -2.466955 3.041422 0.011747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373962 0.000000 3 C 2.086147 1.568251 0.000000 4 C 1.576993 2.085533 1.366565 0.000000 5 C 2.689758 3.461945 2.583584 1.385476 0.000000 6 C 3.798015 4.669227 3.760463 2.600063 1.215219 7 H 4.827133 5.733494 4.796432 3.664645 2.279301 8 C 3.481279 2.773947 1.395133 2.512743 3.341576 9 C 4.696256 3.925830 2.610117 3.656575 4.275461 10 H 5.761173 4.960429 3.675039 4.688489 5.190236 11 C 2.527819 1.391713 2.762328 3.477047 4.852978 12 C 3.674895 2.606951 3.911210 4.692127 6.068033 13 H 4.709277 3.671777 4.942964 5.756819 7.132826 14 C 1.391271 2.522080 3.477404 2.778779 3.522480 15 C 2.606783 3.668431 4.692879 3.929809 4.477606 16 H 3.671618 4.700057 5.757710 4.964693 5.403612 6 7 8 9 10 6 C 0.000000 7 H 1.065007 0.000000 8 C 4.338356 5.261381 0.000000 9 C 5.110275 5.914890 1.214993 0.000000 10 H 5.910151 6.618777 2.279916 1.064923 0.000000 11 C 6.058198 7.121695 3.648035 4.625261 5.559771 12 C 7.272245 8.335236 4.619536 5.452273 6.285867 13 H 8.336498 9.399161 5.548076 6.278615 7.030575 14 C 4.403937 5.316187 4.872537 6.087520 7.152439 15 C 5.180214 5.972704 6.088004 7.302995 8.367917 16 H 5.985186 6.681934 7.152832 8.367823 9.432746 11 12 13 14 15 11 C 0.000000 12 C 1.215251 0.000000 13 H 2.280095 1.064851 0.000000 14 C 3.230907 4.147851 5.058178 0.000000 15 C 4.146256 4.865778 5.641080 1.215533 0.000000 16 H 5.050490 5.633046 6.297583 2.280359 1.064835 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.996993 -0.000000 2 6 0 -1.035585 -0.094034 -0.000000 3 6 0 -0.006265 1.089144 0.000000 4 6 0 1.029453 0.197634 0.000000 5 6 0 2.414892 0.187530 0.000000 6 6 0 3.628501 0.125011 0.000000 7 1 0 4.693491 0.130994 0.000000 8 6 0 -0.012276 2.484264 0.000000 9 6 0 -0.023904 3.699202 0.000000 10 1 0 -0.033314 4.764083 0.000000 11 6 0 -2.417544 -0.258516 -0.000000 12 6 0 -3.625165 -0.394475 -0.000000 13 1 0 -4.683883 -0.508601 -0.000000 14 6 0 0.012097 -2.388212 -0.000000 15 6 0 0.032357 -3.603576 -0.000000 16 1 0 0.044340 -4.668343 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0257373 0.8855316 0.4752459 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 491.9485780337 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= 188 RedAO= T EigKep= 2.75D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999973 -0.000000 0.000000 -0.007405 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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) = -459.288253204 A.U. after 21 cycles NFock= 21 Conv=0.87D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017730951 -0.000330307 0.000051545 2 6 -0.011796178 -0.000378015 -0.000038068 3 6 -0.008093743 -0.007109959 -0.000069386 4 6 -0.002658428 0.017431073 0.000102048 5 6 -0.002846929 -0.008047667 -0.000059438 6 6 0.003428096 0.000136289 0.000011230 7 1 -0.001701669 0.000189646 -0.000003949 8 6 0.007152393 0.002373539 0.000036625 9 6 -0.001707832 0.003049659 0.000014095 10 1 0.000523637 -0.001135379 -0.000005587 11 6 0.007499625 -0.000897719 0.000017015 12 6 -0.001822893 -0.003110508 -0.000025159 13 1 0.000544938 0.001194036 0.000009189 14 6 -0.007641770 -0.001348793 -0.000031633 15 6 0.002031087 -0.003099990 -0.000013435 16 1 -0.000641286 0.001084094 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.017730951 RMS 0.004971244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009931310 RMS 0.003467941 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.47D-03 DEPred=-7.81D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4853D-01 7.5476D-01 Trust test= 1.21D+00 RLast= 2.52D-01 DXMaxT set to 7.55D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.00235 0.00252 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04711 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04718 0.04719 Eigenvalues --- 0.04791 0.12044 0.24995 0.25000 0.25004 Eigenvalues --- 0.25046 0.28518 0.28519 0.28759 0.33194 Eigenvalues --- 0.34683 0.34813 0.34813 0.34813 0.36588 Eigenvalues --- 0.37485 0.37638 0.58029 1.03393 1.04222 Eigenvalues --- 1.04222 1.04241 RFO step: Lambda=-5.09185008D-03 EMin= 2.34828833D-03 Quartic linear search produced a step of 0.48108. Iteration 1 RMS(Cart)= 0.14203838 RMS(Int)= 0.03225704 Iteration 2 RMS(Cart)= 0.04803352 RMS(Int)= 0.00798338 Iteration 3 RMS(Cart)= 0.01284245 RMS(Int)= 0.00032411 Iteration 4 RMS(Cart)= 0.00034878 RMS(Int)= 0.00000219 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 5.56D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59641 -0.00551 0.02190 -0.02494 -0.00305 2.59336 R2 2.98008 -0.00352 0.01416 -0.00615 0.00801 2.98809 R3 2.62912 0.00149 0.01105 0.00146 0.01251 2.64163 R4 2.96356 -0.00328 0.01280 -0.00550 0.00730 2.97087 R5 2.62996 0.00222 0.00973 0.00537 0.01511 2.64506 R6 2.58243 -0.00210 0.02360 -0.01204 0.01157 2.59401 R7 2.63642 0.00057 0.01001 -0.00307 0.00694 2.64336 R8 2.61817 0.00577 0.00324 0.02429 0.02753 2.64570 R9 2.29643 -0.00158 -0.00102 -0.00128 -0.00229 2.29414 R10 2.01257 0.00118 0.00372 0.00340 0.00712 2.01969 R11 2.29600 -0.00223 -0.00101 -0.00223 -0.00324 2.29277 R12 2.01241 0.00120 0.00395 0.00348 0.00743 2.01984 R13 2.29649 -0.00227 -0.00073 -0.00232 -0.00305 2.29344 R14 2.01228 0.00124 0.00410 0.00360 0.00771 2.01998 R15 2.29702 -0.00243 -0.00062 -0.00255 -0.00317 2.29385 R16 2.01225 0.00124 0.00403 0.00362 0.00766 2.01990 A1 1.56497 0.00078 -0.00232 0.00357 0.00124 1.56621 A2 2.29658 0.00882 0.03912 0.05181 0.09093 2.38752 A3 2.42163 -0.00961 -0.03680 -0.05538 -0.09217 2.32946 A4 1.57192 0.00036 0.00293 0.00076 0.00369 1.57560 A5 2.30604 0.00833 0.03657 0.04935 0.08592 2.39196 A6 2.40523 -0.00869 -0.03951 -0.05011 -0.08961 2.31562 A7 1.57605 -0.00044 -0.00247 -0.00096 -0.00342 1.57263 A8 2.42131 -0.00949 -0.03685 -0.05583 -0.09268 2.32864 A9 2.28582 0.00993 0.03932 0.05678 0.09610 2.38191 A10 1.57024 -0.00070 0.00186 -0.00337 -0.00150 1.56874 A11 2.27477 0.00686 0.02643 0.04025 0.06668 2.34145 A12 2.43817 -0.00616 -0.02829 -0.03688 -0.06517 2.37300 A13 3.09742 -0.00072 0.00860 -0.01956 -0.01096 3.08645 A14 3.19868 -0.00250 0.04034 -0.48322 -0.44288 2.75580 A15 3.14685 0.00010 0.01450 0.00299 0.01749 3.16435 A16 3.14086 -0.00068 0.01090 -0.12616 -0.11526 3.02560 A17 3.14794 0.00004 0.01332 0.00122 0.01454 3.16248 A18 3.14632 -0.00088 0.01485 -0.16447 -0.14962 2.99671 A19 3.14957 0.00018 0.01204 0.00517 0.01721 3.16677 A20 3.13618 -0.00044 0.00857 -0.07851 -0.06994 3.06624 A21 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A24 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A25 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A27 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009931 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.587238 0.001800 NO RMS Displacement 0.168196 0.001200 NO Predicted change in Energy=-4.445235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091389 0.288220 0.001544 2 6 0 1.279981 0.236558 0.005366 3 6 0 1.228382 -1.334677 -0.004714 4 6 0 -0.143642 -1.292115 -0.008595 5 6 0 -1.179788 -2.233624 -0.017675 6 6 0 -2.121878 -2.999270 -0.025361 7 1 0 -3.143960 -3.311688 -0.030425 8 6 0 2.212252 -2.328981 -0.008018 9 6 0 3.085032 -3.171773 -0.010701 10 1 0 3.762821 -3.998238 -0.013870 11 6 0 2.339636 1.151014 0.014346 12 6 0 3.274789 1.924542 0.022060 13 1 0 3.991440 2.717618 0.029237 14 6 0 -1.073581 1.282897 0.004855 15 6 0 -1.947941 2.124875 0.007528 16 1 0 -2.659878 2.922156 0.010410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372348 0.000000 3 C 2.091800 1.572114 0.000000 4 C 1.581231 2.088956 1.372689 0.000000 5 C 2.746757 3.486085 2.570516 1.400043 0.000000 6 C 3.864091 4.695122 3.741061 2.613059 1.214005 7 H 4.720016 5.671207 4.798605 3.616776 2.240616 8 C 3.486631 2.729708 1.398805 2.573971 3.393394 9 C 4.696951 3.856837 2.611917 3.735967 4.366790 10 H 5.764450 4.909008 3.676686 4.752218 5.248167 11 C 2.579624 1.399707 2.722849 3.483687 4.882944 12 C 3.742877 2.613203 3.848507 4.693985 6.093864 13 H 4.751025 3.675356 4.904767 5.760060 7.159511 14 C 1.397890 2.575670 3.485802 2.737820 3.518197 15 C 2.611537 3.739683 4.696560 3.864140 4.425744 16 H 3.678972 4.768117 5.765363 4.908349 5.364096 6 7 8 9 10 6 C 0.000000 7 H 1.068776 0.000000 8 C 4.385690 5.445662 0.000000 9 C 5.209788 6.230594 1.213280 0.000000 10 H 5.968899 6.940839 2.278314 1.068855 0.000000 11 C 6.093566 7.070187 3.482397 4.386653 5.342382 12 C 7.305491 8.283792 4.384330 5.099952 5.942961 13 H 8.370093 9.341843 5.351174 5.958867 6.719884 14 C 4.408718 5.039636 4.882882 6.094128 7.161112 15 C 5.127202 5.566698 6.094612 7.306547 8.372919 16 H 5.945924 6.252745 7.163270 8.374987 9.441583 11 12 13 14 15 11 C 0.000000 12 C 1.213638 0.000000 13 H 2.276604 1.068929 0.000000 14 C 3.415777 4.395490 5.264357 0.000000 15 C 4.396791 5.226592 5.968925 1.213853 0.000000 16 H 5.303970 6.017943 6.654489 2.281126 1.068887 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035763 -0.141571 0.000000 2 6 0 0.000000 -1.041867 0.000000 3 6 0 -1.037041 0.139695 -0.000000 4 6 0 -0.007025 1.047077 -0.000000 5 6 0 0.104887 2.442640 -0.000000 6 6 0 0.268471 3.645573 -0.000000 7 1 0 0.800404 4.572573 -0.000000 8 6 0 -2.434862 0.192130 -0.000000 9 6 0 -3.648011 0.210015 -0.000000 10 1 0 -4.707744 0.349358 -0.000000 11 6 0 -0.147567 -2.433774 0.000000 12 6 0 -0.300698 -3.637712 0.000000 13 1 0 -0.281059 -4.706461 0.000000 14 6 0 2.432615 -0.195426 0.000000 15 6 0 3.646360 -0.211636 0.000000 16 1 0 4.711044 -0.306332 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9483924 0.9441656 0.4731372 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 490.5269700247 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= 188 RedAO= T EigKep= 3.00D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.746230 0.000000 0.000000 -0.665688 Ang= -83.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -459.285468778 A.U. after 20 cycles NFock= 20 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004215262 -0.003643762 -0.000010263 2 6 -0.002588740 -0.002655034 -0.000024599 3 6 -0.005311577 0.003312525 0.000004855 4 6 0.010532413 -0.004979601 0.000000408 5 6 0.007563644 0.009412929 0.000082327 6 6 -0.011511797 0.009702653 0.000026459 7 1 0.003596197 -0.010265215 -0.000053954 8 6 -0.004676100 0.004129694 0.000011938 9 6 -0.000511678 -0.005248337 -0.000034695 10 1 0.000980033 0.003136435 0.000022773 11 6 -0.006017862 -0.002717152 -0.000035363 12 6 -0.001407764 0.005674291 0.000031579 13 1 0.001487257 -0.003743571 -0.000019145 14 6 0.003560962 -0.003039492 -0.000008426 15 6 0.000084635 0.003427497 0.000021903 16 1 0.000005115 -0.002503861 -0.000015798 ------------------------------------------------------------------- Cartesian Forces: Max 0.011511797 RMS 0.004382683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021950214 RMS 0.004338548 Search for a local minimum. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 2.78D-03 DEPred=-4.45D-03 R=-6.26D-01 Trust test=-6.26D-01 RLast= 5.46D-01 DXMaxT set to 3.77D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.00235 0.01284 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.04013 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04719 0.04719 Eigenvalues --- 0.04784 0.09632 0.24994 0.25000 0.25036 Eigenvalues --- 0.25092 0.28518 0.28521 0.28812 0.32703 Eigenvalues --- 0.34456 0.34813 0.34813 0.34823 0.36619 Eigenvalues --- 0.37341 0.37674 0.58535 1.03482 1.04222 Eigenvalues --- 1.04224 1.04401 RFO step: Lambda=-9.82170548D-03 EMin= 2.34830043D-03 Quartic linear search produced a step of -0.63174. Maximum step size ( 0.377) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.14009290 RMS(Int)= 0.04381030 Iteration 2 RMS(Cart)= 0.05095256 RMS(Int)= 0.01718953 Iteration 3 RMS(Cart)= 0.03068389 RMS(Int)= 0.00205643 Iteration 4 RMS(Cart)= 0.00202421 RMS(Int)= 0.00000313 Iteration 5 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000255 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000255 ClnCor: largest displacement from symmetrization is 3.67D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59336 -0.00913 0.00193 -0.03173 -0.02980 2.56356 R2 2.98809 -0.00551 -0.00506 0.00112 -0.00393 2.98416 R3 2.64163 -0.00407 -0.00790 -0.00037 -0.00827 2.63336 R4 2.97087 -0.00370 -0.00461 0.00221 -0.00241 2.96846 R5 2.64506 -0.00501 -0.00954 0.00387 -0.00567 2.63939 R6 2.59401 -0.00897 -0.00731 -0.01177 -0.01908 2.57492 R7 2.64336 -0.00439 -0.00438 -0.00776 -0.01215 2.63121 R8 2.64570 -0.00569 -0.01739 0.02726 0.00987 2.65557 R9 2.29414 0.00650 0.00145 -0.00045 0.00100 2.29514 R10 2.01969 -0.00044 -0.00450 0.00594 0.00144 2.02114 R11 2.29277 0.00180 0.00204 -0.00300 -0.00096 2.29181 R12 2.01984 -0.00180 -0.00469 0.00523 0.00054 2.02038 R13 2.29344 0.00129 0.00193 -0.00309 -0.00116 2.29228 R14 2.01998 -0.00178 -0.00487 0.00551 0.00064 2.02062 R15 2.29385 0.00058 0.00201 -0.00354 -0.00153 2.29232 R16 2.01990 -0.00187 -0.00484 0.00544 0.00060 2.02050 A1 1.56621 0.00055 -0.00078 0.00427 0.00350 1.56971 A2 2.38752 -0.00090 -0.05745 0.10075 0.04330 2.43082 A3 2.32946 0.00035 0.05823 -0.10502 -0.04680 2.28266 A4 1.57560 -0.00049 -0.00233 0.00242 0.00009 1.57570 A5 2.39196 -0.00209 -0.05428 0.09463 0.04035 2.43231 A6 2.31562 0.00259 0.05661 -0.09705 -0.04044 2.27518 A7 1.57263 -0.00018 0.00216 -0.00278 -0.00062 1.57201 A8 2.32864 0.00076 0.05855 -0.10540 -0.04684 2.28180 A9 2.38191 -0.00058 -0.06071 0.10817 0.04747 2.42938 A10 1.56874 0.00013 0.00095 -0.00392 -0.00297 1.56577 A11 2.34145 -0.00329 -0.04212 0.07401 0.03189 2.37334 A12 2.37300 0.00317 0.04117 -0.07009 -0.02892 2.34408 A13 3.08645 0.01150 0.00692 0.02873 0.03565 3.12211 A14 2.75580 0.02195 0.27978 0.23430 0.51408 3.26988 A15 3.16435 0.00281 -0.01105 0.02280 0.01176 3.17610 A16 3.02560 0.00555 0.07282 0.05739 0.13020 3.15580 A17 3.16248 0.00400 -0.00918 0.02529 0.01610 3.17858 A18 2.99671 0.00730 0.09452 0.07614 0.17065 3.16736 A19 3.16677 0.00169 -0.01087 0.01962 0.00875 3.17552 A20 3.06624 0.00336 0.04418 0.03368 0.07787 3.14411 A21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A26 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A28 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.021950 0.000450 NO RMS Force 0.004339 0.000300 NO Maximum Displacement 0.790889 0.001800 NO RMS Displacement 0.189282 0.001200 NO Predicted change in Energy=-6.367563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110514 0.377064 0.002047 2 6 0 1.242649 0.280912 0.005533 3 6 0 1.139020 -1.286472 -0.004680 4 6 0 -0.220704 -1.198204 -0.008235 5 6 0 -1.265329 -2.138126 -0.017331 6 6 0 -2.183826 -2.932732 -0.025128 7 1 0 -2.896495 -3.730209 -0.032320 8 6 0 2.131791 -2.262745 -0.007843 9 6 0 3.025327 -3.082750 -0.010319 10 1 0 3.823227 -3.794373 -0.012400 11 6 0 2.364296 1.113148 0.014182 12 6 0 3.364501 1.799415 0.021541 13 1 0 4.261467 2.381434 0.027930 14 6 0 -1.099514 1.358772 0.005256 15 6 0 -1.988925 2.183645 0.007775 16 1 0 -2.774696 2.908735 0.009978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356579 0.000000 3 C 2.080560 1.570839 0.000000 4 C 1.579151 2.080715 1.362590 0.000000 5 C 2.767699 3.484569 2.550758 1.405268 0.000000 6 C 3.905651 4.697784 3.708355 2.619680 1.214536 7 H 4.963120 5.763942 4.717838 3.683950 2.279398 8 C 3.463614 2.694614 1.392378 2.582146 3.399418 9 C 4.669471 3.806890 2.604765 3.753429 4.393414 10 H 5.733709 4.823656 3.673500 4.805568 5.351316 11 C 2.581986 1.396705 2.694408 3.467719 4.872982 12 C 3.754889 2.609285 3.804754 4.673361 6.077917 13 H 4.809614 3.677766 4.817082 5.736286 7.139604 14 C 1.393514 2.578276 3.465320 2.703815 3.500900 15 C 2.606185 3.750129 4.671820 3.816251 4.382001 16 H 3.675226 4.800472 5.737347 4.836337 5.267803 6 7 8 9 10 6 C 0.000000 7 H 1.069540 0.000000 8 C 4.367349 5.238102 0.000000 9 C 5.211334 5.957152 1.212773 0.000000 10 H 6.068548 6.720058 2.281855 1.069139 0.000000 11 C 6.087373 7.150957 3.383962 4.247720 5.119859 12 C 7.292416 8.353425 4.245184 4.894036 5.612669 13 H 8.353741 9.412344 5.109325 5.602393 6.191468 14 C 4.426473 5.397062 4.853544 6.061491 7.126612 15 C 5.120194 5.983223 6.062255 7.271724 8.337759 16 H 5.871380 6.640196 7.128685 8.338979 9.405570 11 12 13 14 15 11 C 0.000000 12 C 1.213024 0.000000 13 H 2.282103 1.069268 0.000000 14 C 3.472520 4.485740 5.457699 0.000000 15 C 4.482917 5.367215 6.253554 1.213044 0.000000 16 H 5.443656 6.238627 7.055917 2.282245 1.069203 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001832 -1.079200 0.000000 2 6 0 -1.025264 -0.188754 0.000000 3 6 0 -0.000000 1.001359 -0.000000 4 6 0 1.033415 0.113268 -0.000000 5 6 0 2.433294 0.236214 -0.000000 6 6 0 3.645013 0.318881 -0.000000 7 1 0 4.693990 0.527601 -0.000000 8 6 0 -0.206248 2.378377 -0.000000 9 6 0 -0.427166 3.570860 -0.000000 10 1 0 -0.636834 4.619237 -0.000000 11 6 0 -2.421937 -0.179342 0.000000 12 6 0 -3.633801 -0.126312 0.000000 13 1 0 -4.700488 -0.052057 0.000000 14 6 0 0.198135 -2.458292 0.000000 15 6 0 0.412829 -3.652186 0.000000 16 1 0 0.604708 -4.704031 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9823717 0.9232453 0.4759456 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 491.8490706859 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= 188 RedAO= T EigKep= 2.60D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999746 0.000000 -0.000000 -0.022544 Ang= -2.58 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.761032 -0.000000 0.000000 0.648714 Ang= 80.89 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -459.289610472 A.U. after 19 cycles NFock= 19 Conv=0.37D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011528243 -0.006510274 -0.000075987 2 6 0.009663377 -0.003965034 0.000004187 3 6 0.002759752 0.007014991 0.000052652 4 6 -0.002412563 -0.005808581 -0.000043983 5 6 0.003232247 0.007679188 0.000058276 6 6 0.002289160 -0.004169073 -0.000019406 7 1 -0.000629576 0.003683534 0.000021360 8 6 -0.003442771 -0.002051333 -0.000023369 9 6 0.003803246 -0.002428433 -0.000003833 10 1 -0.001896161 0.001058611 0.000000950 11 6 -0.005281361 0.001825312 -0.000004447 12 6 0.003614690 0.000968250 0.000017049 13 1 -0.002251656 -0.000548682 -0.000010276 14 6 0.003324061 0.002300265 0.000024582 15 6 -0.002932403 0.002290957 0.000005599 16 1 0.001688203 -0.001339699 -0.000003355 ------------------------------------------------------------------- Cartesian Forces: Max 0.011528243 RMS 0.003574689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008448318 RMS 0.002575332 Search for a local minimum. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -1.36D-03 DEPred=-6.37D-03 R= 2.13D-01 Trust test= 2.13D-01 RLast= 3.75D-01 DXMaxT set to 3.77D-01 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.00235 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03050 0.04681 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04719 0.04719 Eigenvalues --- 0.06411 0.10733 0.24956 0.25000 0.25017 Eigenvalues --- 0.25050 0.28518 0.28520 0.29353 0.32871 Eigenvalues --- 0.34580 0.34813 0.34813 0.34817 0.36630 Eigenvalues --- 0.37260 0.37940 0.57385 1.03504 1.04222 Eigenvalues --- 1.04224 1.04329 RFO step: Lambda=-6.62239378D-04 EMin= 2.34799969D-03 Quartic linear search produced a step of -0.41176. Iteration 1 RMS(Cart)= 0.09606450 RMS(Int)= 0.00510283 Iteration 2 RMS(Cart)= 0.00637449 RMS(Int)= 0.00001526 Iteration 3 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 7.10D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56356 0.00524 0.01353 0.00219 0.01571 2.57928 R2 2.98416 -0.00398 -0.00168 -0.00759 -0.00927 2.97489 R3 2.63336 0.00081 -0.00175 0.00365 0.00190 2.63526 R4 2.96846 -0.00125 -0.00201 -0.00361 -0.00562 2.96284 R5 2.63939 -0.00181 -0.00388 -0.00018 -0.00406 2.63533 R6 2.57492 0.00160 0.00309 0.00102 0.00412 2.57904 R7 2.63121 0.00130 0.00214 0.00311 0.00525 2.63646 R8 2.65557 -0.00845 -0.01540 -0.00765 -0.02305 2.63252 R9 2.29514 -0.00094 0.00053 -0.00046 0.00007 2.29521 R10 2.02114 -0.00233 -0.00353 -0.00150 -0.00503 2.01611 R11 2.29181 0.00233 0.00173 0.00033 0.00206 2.29387 R12 2.02038 -0.00212 -0.00328 -0.00156 -0.00484 2.01553 R13 2.29228 0.00136 0.00173 -0.00013 0.00161 2.29389 R14 2.02062 -0.00219 -0.00344 -0.00160 -0.00503 2.01559 R15 2.29232 0.00156 0.00194 -0.00015 0.00179 2.29411 R16 2.02050 -0.00215 -0.00340 -0.00158 -0.00498 2.01552 A1 1.56971 -0.00040 -0.00195 -0.00001 -0.00196 1.56775 A2 2.43082 -0.00476 -0.05527 0.00717 -0.04810 2.38271 A3 2.28266 0.00516 0.05722 -0.00716 0.05006 2.33272 A4 1.57570 -0.00082 -0.00156 -0.00038 -0.00193 1.57376 A5 2.43231 -0.00534 -0.05199 0.00428 -0.04771 2.38459 A6 2.27518 0.00615 0.05355 -0.00390 0.04965 2.32483 A7 1.57201 -0.00026 0.00167 -0.00117 0.00050 1.57250 A8 2.28180 0.00491 0.05745 -0.00756 0.04988 2.33168 A9 2.42938 -0.00465 -0.05911 0.00874 -0.05038 2.37900 A10 1.56577 0.00147 0.00184 0.00156 0.00340 1.56917 A11 2.37334 -0.00478 -0.04059 0.00216 -0.03842 2.33492 A12 2.34408 0.00331 0.03874 -0.00372 0.03502 2.37910 A13 3.12211 -0.00257 -0.01017 -0.00272 -0.01288 3.10922 A14 3.26988 -0.00591 -0.02932 -0.13851 -0.16782 3.10206 A15 3.17610 -0.00031 -0.01204 0.00649 -0.00555 3.17055 A16 3.15580 -0.00095 -0.00615 0.04172 0.03557 3.19137 A17 3.17858 -0.00057 -0.01262 0.00601 -0.00660 3.17198 A18 3.16736 -0.00155 -0.00866 0.01237 0.00370 3.17107 A19 3.17552 0.00002 -0.01069 0.00730 -0.00339 3.17213 A20 3.14411 -0.00032 -0.00326 0.06113 0.05787 3.20197 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A25 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008448 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.330575 0.001800 NO RMS Displacement 0.098103 0.001200 NO Predicted change in Energy=-1.595836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095057 0.321535 0.001743 2 6 0 1.268030 0.251421 0.005423 3 6 0 1.192166 -1.314576 -0.004696 4 6 0 -0.171109 -1.250841 -0.008417 5 6 0 -1.222278 -2.164953 -0.017370 6 6 0 -2.164074 -2.931861 -0.025062 7 1 0 -3.017326 -3.572290 -0.031688 8 6 0 2.154839 -2.324382 -0.008162 9 6 0 3.017503 -3.178350 -0.010946 10 1 0 3.811889 -3.890059 -0.013038 11 6 0 2.329569 1.155766 0.014346 12 6 0 3.277065 1.914504 0.022004 13 1 0 4.128895 2.556367 0.028634 14 6 0 -1.056318 1.331810 0.005216 15 6 0 -1.919602 2.185337 0.007996 16 1 0 -2.721918 2.888085 0.010007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364894 0.000000 3 C 2.081788 1.567866 0.000000 4 C 1.574247 2.080409 1.364768 0.000000 5 C 2.730131 3.470017 2.559852 1.393068 0.000000 6 C 3.855663 4.681191 3.725637 2.607301 1.214572 7 H 4.868537 5.743381 4.776800 3.672958 2.281009 8 C 3.473184 2.724220 1.395156 2.561742 3.380891 9 C 4.683737 3.850228 2.608745 3.725929 4.359216 10 H 5.744734 4.860392 3.673708 4.778050 5.321545 11 C 2.564159 1.394555 2.719676 3.470686 4.862489 12 C 3.729499 2.608130 3.843758 4.680837 6.073517 13 H 4.778804 3.673943 4.858980 5.743364 7.136388 14 C 1.394522 2.563169 3.472626 2.730177 3.500772 15 C 2.608210 3.728409 4.683230 3.855492 4.405897 16 H 3.672554 4.782438 5.743051 4.861859 5.270946 6 7 8 9 10 6 C 0.000000 7 H 1.066880 0.000000 8 C 4.361459 5.320631 0.000000 9 C 5.187456 6.047709 1.213861 0.000000 10 H 6.052306 6.836629 2.279733 1.066575 0.000000 11 C 6.074790 7.137641 3.484604 4.388446 5.259123 12 C 7.286663 8.350279 4.385026 5.099570 5.829255 13 H 8.350149 9.414486 5.264975 5.841552 6.454350 14 C 4.405330 5.281772 4.866153 6.077650 7.139165 15 C 5.123141 5.861472 6.077737 7.290028 8.352297 16 H 5.846725 6.467261 7.138130 8.351230 9.414585 11 12 13 14 15 11 C 0.000000 12 C 1.213874 0.000000 13 H 2.280232 1.066605 0.000000 14 C 3.390472 4.372416 5.327900 0.000000 15 C 4.372128 5.203738 6.059901 1.213991 0.000000 16 H 5.340269 6.077484 6.858865 2.279526 1.066570 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001412 -1.045528 -0.000000 2 6 0 -1.028747 -0.146908 -0.000000 3 6 0 0.000000 1.036259 0.000000 4 6 0 1.031429 0.142533 0.000000 5 6 0 2.422859 0.210068 0.000000 6 6 0 3.637274 0.229658 0.000000 7 1 0 4.703862 0.204691 0.000000 8 6 0 -0.131253 2.425228 0.000000 9 6 0 -0.280391 3.629892 0.000000 10 1 0 -0.463936 4.680555 0.000000 11 6 0 -2.422278 -0.200353 -0.000000 12 6 0 -3.636113 -0.209997 -0.000000 13 1 0 -4.702471 -0.187036 -0.000000 14 6 0 0.128441 -2.433991 -0.000000 15 6 0 0.278339 -3.638693 -0.000000 16 1 0 0.473659 -4.687225 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9517955 0.9504815 0.4755690 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 491.8032427956 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= 188 RedAO= T EigKep= 2.35D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000000 -0.000000 0.009497 Ang= 1.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -459.290829149 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050060 -0.001574531 -0.000006768 2 6 -0.000310631 -0.000809961 -0.000006055 3 6 -0.000952881 0.000212939 -0.000001537 4 6 0.001655607 0.001929664 0.000017195 5 6 -0.001742111 -0.000477943 -0.000008288 6 6 -0.000528675 0.001800724 0.000009774 7 1 0.001046369 -0.000852518 -0.000002219 8 6 -0.000415315 0.000813071 0.000003879 9 6 0.001620814 0.001423758 0.000013895 10 1 -0.001067767 -0.001075306 -0.000010021 11 6 -0.000375523 0.000019412 -0.000001013 12 6 0.001000649 -0.000979443 -0.000003159 13 1 -0.000691761 0.000731694 0.000002529 14 6 0.000312226 -0.000726231 -0.000003642 15 6 -0.001830339 -0.001742319 -0.000016540 16 1 0.001229280 0.001306991 0.000011973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929664 RMS 0.000929727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613846 RMS 0.000977543 Search for a local minimum. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -1.22D-03 DEPred=-1.60D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 6.3467D-01 6.8030D-01 Trust test= 7.64D-01 RLast= 2.27D-01 DXMaxT set to 6.35D-01 ITU= 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.00643 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03072 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04719 0.04768 Eigenvalues --- 0.07747 0.11000 0.24643 0.24999 0.25046 Eigenvalues --- 0.25068 0.28516 0.28521 0.29472 0.32852 Eigenvalues --- 0.34668 0.34795 0.34813 0.34813 0.35217 Eigenvalues --- 0.36828 0.37579 0.57087 1.03535 1.04149 Eigenvalues --- 1.04223 1.04326 RFO step: Lambda=-2.93666976D-03 EMin= 2.34828639D-03 Quartic linear search produced a step of -0.19186. Iteration 1 RMS(Cart)= 0.13991384 RMS(Int)= 0.02967622 Iteration 2 RMS(Cart)= 0.05445215 RMS(Int)= 0.00389906 Iteration 3 RMS(Cart)= 0.00393680 RMS(Int)= 0.00000910 Iteration 4 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000807 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000807 ClnCor: largest displacement from symmetrization is 7.19D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57928 -0.00075 -0.00301 0.03028 0.02725 2.60653 R2 2.97489 -0.00248 0.00178 -0.03302 -0.03126 2.94364 R3 2.63526 -0.00064 -0.00037 0.01347 0.01310 2.64836 R4 2.96284 -0.00127 0.00108 -0.01694 -0.01585 2.94699 R5 2.63533 -0.00020 0.00078 -0.00275 -0.00197 2.63335 R6 2.57904 -0.00046 -0.00079 0.01291 0.01214 2.59117 R7 2.63646 -0.00075 -0.00101 0.01622 0.01522 2.65168 R8 2.63252 0.00062 0.00442 -0.04525 -0.04083 2.59169 R9 2.29521 -0.00100 -0.00001 -0.00172 -0.00174 2.29347 R10 2.01611 -0.00033 0.00096 -0.00959 -0.00862 2.00749 R11 2.29387 0.00015 -0.00039 0.00325 0.00286 2.29673 R12 2.01553 -0.00008 0.00093 -0.00917 -0.00824 2.00729 R13 2.29389 0.00009 -0.00031 0.00162 0.00131 2.29520 R14 2.01559 -0.00011 0.00097 -0.00952 -0.00855 2.00704 R15 2.29411 0.00012 -0.00034 0.00183 0.00149 2.29560 R16 2.01552 -0.00006 0.00095 -0.00934 -0.00838 2.00714 A1 1.56775 0.00048 0.00038 -0.00216 -0.00181 1.56594 A2 2.38271 0.00012 0.00923 -0.04124 -0.03200 2.35072 A3 2.33272 -0.00061 -0.00961 0.04340 0.03381 2.36653 A4 1.57376 -0.00039 0.00037 -0.00369 -0.00333 1.57044 A5 2.38459 -0.00020 0.00915 -0.04913 -0.03997 2.34462 A6 2.32483 0.00059 -0.00953 0.05282 0.04330 2.36812 A7 1.57250 -0.00008 -0.00009 -0.00259 -0.00266 1.56985 A8 2.33168 -0.00035 -0.00957 0.04271 0.03312 2.36480 A9 2.37900 0.00044 0.00967 -0.04012 -0.03047 2.34854 A10 1.56917 -0.00001 -0.00065 0.00844 0.00779 1.57696 A11 2.33492 -0.00067 0.00737 -0.04471 -0.03734 2.29758 A12 2.37910 0.00068 -0.00672 0.03627 0.02954 2.40865 A13 3.10922 0.00170 0.00247 0.01086 0.01333 3.12255 A14 3.10206 0.00264 0.03220 0.06008 0.09228 3.19434 A15 3.17055 -0.00159 0.00106 -0.00901 -0.00794 3.16261 A16 3.19137 -0.00305 -0.00682 -0.30740 -0.31422 2.87714 A17 3.17198 -0.00113 0.00127 -0.00482 -0.00356 3.16843 A18 3.17107 -0.00202 -0.00071 -0.23323 -0.23394 2.93713 A19 3.17213 -0.00193 0.00065 -0.01037 -0.00972 3.16242 A20 3.20197 -0.00361 -0.01110 -0.34026 -0.35136 2.85061 A21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A24 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003614 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.632981 0.001800 NO RMS Displacement 0.184712 0.001200 NO Predicted change in Energy=-1.963103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093735 0.267206 0.001404 2 6 0 1.284973 0.226529 0.005317 3 6 0 1.238454 -1.332224 -0.004668 4 6 0 -0.132080 -1.289996 -0.008547 5 6 0 -1.179115 -2.175745 -0.017308 6 6 0 -2.120427 -2.941790 -0.024993 7 1 0 -2.907866 -3.654818 -0.031878 8 6 0 2.191805 -2.361837 -0.008287 9 6 0 3.036099 -3.236077 -0.011255 10 1 0 3.548635 -4.166447 -0.015580 11 6 0 2.287813 1.194052 0.014461 12 6 0 3.184187 2.013578 0.022348 13 1 0 3.806184 2.874439 0.029667 14 6 0 -1.049471 1.292208 0.004987 15 6 0 -1.896221 2.163238 0.007927 16 1 0 -2.386959 3.105196 0.012392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379314 0.000000 3 C 2.081572 1.559479 0.000000 4 C 1.557706 2.075592 1.371190 0.000000 5 C 2.673277 3.441390 2.560532 1.371463 0.000000 6 C 3.795502 4.651443 3.724674 2.584999 1.213653 7 H 4.827288 5.713680 4.752594 3.646630 2.275181 8 C 3.483627 2.742657 1.403209 2.559157 3.376064 9 C 4.697767 3.880252 2.618440 3.718144 4.346535 10 H 5.737981 4.941947 3.656484 4.671369 5.129767 11 C 2.555579 1.393511 2.735616 3.467983 4.834887 12 C 3.714166 2.607844 3.870530 4.681045 6.049001 13 H 4.691250 3.656299 4.928532 5.731832 7.096462 14 C 1.401454 2.566184 3.481715 2.740359 3.470448 15 C 2.616092 3.724358 4.695168 3.877794 4.397915 16 H 3.648723 4.665818 5.730149 4.939902 5.417390 6 7 8 9 10 6 C 0.000000 7 H 1.062316 0.000000 8 C 4.351088 5.261083 0.000000 9 C 5.164935 5.958732 1.215375 0.000000 10 H 5.799840 6.476761 2.257799 1.062215 0.000000 11 C 6.044777 7.106952 3.557258 4.492954 5.506862 12 C 7.259260 8.321464 4.486649 5.251851 6.190878 13 H 8.303989 9.365546 5.479621 6.158986 7.045740 14 C 4.367447 5.284700 4.884475 6.098976 7.137221 15 C 5.110056 5.905488 6.098240 7.313054 8.349367 16 H 6.052973 6.780198 7.131196 8.343972 9.386632 11 12 13 14 15 11 C 0.000000 12 C 1.214567 0.000000 13 H 2.264814 1.062080 0.000000 14 C 3.338740 4.294710 5.107000 0.000000 15 C 4.294823 5.082632 5.746625 1.214779 0.000000 16 H 5.050344 5.677095 6.197465 2.252966 1.062134 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.017388 0.000000 2 6 0 -1.030081 -0.100088 -0.000000 3 6 0 0.007453 1.064170 -0.000000 4 6 0 1.030275 0.150936 0.000000 5 6 0 2.401726 0.156546 0.000000 6 6 0 3.615244 0.138401 0.000000 7 1 0 4.676801 0.178540 0.000000 8 6 0 -0.061118 2.465702 -0.000000 9 6 0 -0.146009 3.678109 -0.000000 10 1 0 0.059337 4.720286 -0.000000 11 6 0 -2.420235 -0.196750 -0.000000 12 6 0 -3.633701 -0.248461 -0.000000 13 1 0 -4.663534 -0.508188 -0.000000 14 6 0 0.073363 -2.416921 0.000000 15 6 0 0.162198 -3.628447 0.000000 16 1 0 -0.067296 -4.665491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9851806 0.9219923 0.4762698 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.2370786276 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= 188 RedAO= T EigKep= 3.12D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999934 0.000000 0.000000 0.011455 Ang= 1.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -459.285135253 A.U. after 19 cycles NFock= 19 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011163506 0.006662169 0.000075843 2 6 -0.012565388 0.004653782 -0.000008615 3 6 -0.000718880 -0.007233854 -0.000047861 4 6 0.013737244 0.011468290 0.000113982 5 6 -0.010289736 -0.013713991 -0.000117737 6 6 0.001435001 -0.000539862 0.000000931 7 1 -0.003373935 -0.001191642 -0.000017731 8 6 -0.003574842 0.008134957 0.000040565 9 6 -0.009906862 -0.002488853 -0.000045684 10 1 0.007793289 -0.000221142 0.000022176 11 6 0.001517650 -0.003838589 -0.000019653 12 6 -0.006995955 0.002980557 -0.000002337 13 1 0.006281670 0.000140796 0.000019890 14 6 0.004708676 -0.009418270 -0.000045240 15 6 0.009312064 0.004386232 0.000055869 16 1 -0.008523503 0.000219420 -0.000024396 ------------------------------------------------------------------- Cartesian Forces: Max 0.013737244 RMS 0.005913860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019312103 RMS 0.004934570 Search for a local minimum. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 8 7 DE= 5.69D-03 DEPred=-1.96D-03 R=-2.90D+00 Trust test=-2.90D+00 RLast= 5.48D-01 DXMaxT set to 3.17D-01 ITU= -1 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00235 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03042 0.03157 0.04714 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04719 0.06359 Eigenvalues --- 0.07892 0.10832 0.21959 0.24999 0.25039 Eigenvalues --- 0.25073 0.26581 0.28519 0.28525 0.32710 Eigenvalues --- 0.33481 0.34776 0.34813 0.34813 0.34895 Eigenvalues --- 0.36829 0.37456 0.51760 1.03517 1.04136 Eigenvalues --- 1.04228 1.04315 RFO step: Lambda=-2.12527100D-04 EMin= 2.34823254D-03 Quartic linear search produced a step of -0.81994. Iteration 1 RMS(Cart)= 0.12075712 RMS(Int)= 0.01778921 Iteration 2 RMS(Cart)= 0.02982613 RMS(Int)= 0.00124885 Iteration 3 RMS(Cart)= 0.00131536 RMS(Int)= 0.00000184 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000158 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 4.54D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60653 -0.01204 -0.02234 -0.00780 -0.03014 2.57638 R2 2.94364 0.00400 0.02563 -0.00059 0.02504 2.96868 R3 2.64836 -0.00727 -0.01074 -0.00661 -0.01735 2.63101 R4 2.94699 0.00191 0.01300 -0.00037 0.01262 2.95961 R5 2.63335 0.00008 0.00162 0.00019 0.00181 2.63516 R6 2.59117 -0.00619 -0.00995 -0.00377 -0.01372 2.57745 R7 2.65168 -0.00785 -0.01248 -0.00720 -0.01968 2.63200 R8 2.59169 0.01931 0.03348 0.01679 0.05027 2.64196 R9 2.29347 0.00260 0.00142 -0.00037 0.00105 2.29452 R10 2.00749 0.00330 0.00707 0.00144 0.00851 2.01600 R11 2.29673 0.00048 -0.00235 -0.00001 -0.00236 2.29437 R12 2.00729 0.00395 0.00676 0.00244 0.00920 2.01649 R13 2.29520 0.00158 -0.00107 0.00024 -0.00083 2.29437 R14 2.00704 0.00379 0.00701 0.00229 0.00930 2.01635 R15 2.29560 0.00275 -0.00122 0.00049 -0.00073 2.29486 R16 2.00714 0.00413 0.00687 0.00257 0.00945 2.01659 A1 1.56594 0.00210 0.00149 0.00254 0.00403 1.56997 A2 2.35072 0.00112 0.02624 0.00107 0.02731 2.37803 A3 2.36653 -0.00322 -0.02772 -0.00362 -0.03134 2.33519 A4 1.57044 -0.00010 0.00273 -0.00117 0.00155 1.57198 A5 2.34462 0.00329 0.03277 0.00245 0.03523 2.37985 A6 2.36812 -0.00319 -0.03550 -0.00128 -0.03678 2.33135 A7 1.56985 0.00092 0.00218 0.00110 0.00328 1.57313 A8 2.36480 -0.00265 -0.02716 -0.00289 -0.03005 2.33475 A9 2.34854 0.00173 0.02498 0.00179 0.02677 2.37531 A10 1.57696 -0.00291 -0.00639 -0.00247 -0.00885 1.56811 A11 2.29758 0.00525 0.03061 0.00299 0.03360 2.33118 A12 2.40865 -0.00234 -0.02422 -0.00052 -0.02475 2.38390 A13 3.12255 -0.00250 -0.01093 0.00295 -0.00798 3.11457 A14 3.19434 -0.00277 -0.07566 0.03418 -0.04148 3.15285 A15 3.16261 0.00567 0.00651 -0.00547 0.00104 3.16365 A16 2.87714 0.01349 0.25764 -0.00644 0.25120 3.12835 A17 3.16843 0.00366 0.00292 -0.00778 -0.00487 3.16356 A18 2.93713 0.01005 0.19181 -0.00500 0.18682 3.12394 A19 3.16242 0.00630 0.00797 -0.00691 0.00106 3.16348 A20 2.85061 0.01497 0.28809 -0.00609 0.28200 3.13262 A21 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A22 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019312 0.000450 NO RMS Force 0.004935 0.000300 NO Maximum Displacement 0.497641 0.001800 NO RMS Displacement 0.143696 0.001200 NO Predicted change in Energy=-5.356587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091920 0.313619 0.001703 2 6 0 1.269878 0.248427 0.005410 3 6 0 1.196876 -1.315996 -0.004691 4 6 0 -0.165709 -1.255572 -0.008431 5 6 0 -1.222842 -2.170434 -0.017407 6 6 0 -2.162087 -2.939890 -0.025107 7 1 0 -2.979655 -3.625196 -0.031908 8 6 0 2.156614 -2.325336 -0.008163 9 6 0 3.012435 -3.186537 -0.011013 10 1 0 3.754513 -3.953331 -0.013612 11 6 0 2.323811 1.161489 0.014364 12 6 0 3.258682 1.936123 0.022085 13 1 0 4.068128 2.631284 0.028923 14 6 0 -1.050489 1.323350 0.005180 15 6 0 -1.905659 2.185568 0.008039 16 1 0 -2.650300 2.949948 0.010614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363363 0.000000 3 C 2.077663 1.566158 0.000000 4 C 1.570958 2.079210 1.363930 0.000000 5 C 2.729445 3.473479 2.566176 1.398063 0.000000 6 C 3.856376 4.684515 3.730963 2.612036 1.214210 7 H 4.884098 5.750207 4.772479 3.678853 2.280995 8 C 3.467000 2.722267 1.392794 2.556869 3.383016 9 C 4.678490 3.851720 2.606763 3.718767 4.355464 10 H 5.744750 4.881449 3.673843 4.758789 5.287041 11 C 2.560234 1.394466 2.721815 3.469930 4.866360 12 C 3.722830 2.608436 3.850719 4.681271 6.078603 13 H 4.762174 3.675427 4.881212 5.747558 7.145138 14 C 1.392273 2.557257 3.466540 2.726511 3.498106 15 C 2.606508 3.719753 4.678338 3.856053 4.409267 16 H 3.673638 4.760886 5.744500 4.884665 5.315706 6 7 8 9 10 6 C 0.000000 7 H 1.066821 0.000000 8 C 4.362240 5.298250 0.000000 9 C 5.180416 6.008161 1.214127 0.000000 10 H 6.002779 6.742183 2.281158 1.067081 0.000000 11 C 6.078334 7.144316 3.490904 4.402292 5.311222 12 C 7.291260 8.357514 4.401762 5.128682 5.910397 13 H 8.358019 9.424356 5.312565 5.912962 6.592216 14 C 4.405881 5.311419 4.857839 6.070148 7.136650 15 C 5.131976 5.909318 6.070468 7.283373 8.350096 16 H 5.910146 6.583525 7.136904 8.350058 9.416872 11 12 13 14 15 11 C 0.000000 12 C 1.214126 0.000000 13 H 2.281042 1.067004 0.000000 14 C 3.378192 4.352554 5.283133 0.000000 15 C 4.351688 5.170381 5.990428 1.214390 0.000000 16 H 5.285866 5.995334 6.726005 2.281500 1.067133 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.038794 0.000000 2 6 0 -1.028816 -0.144202 -0.000000 3 6 0 -0.002561 1.038867 -0.000000 4 6 0 1.029826 0.147531 0.000000 5 6 0 2.426443 0.211102 0.000000 6 6 0 3.640446 0.233522 0.000000 7 1 0 4.706796 0.265231 0.000000 8 6 0 -0.130940 2.425732 -0.000000 9 6 0 -0.269483 3.631928 -0.000000 10 1 0 -0.377193 4.693559 -0.000000 11 6 0 -2.421806 -0.208342 -0.000000 12 6 0 -3.635581 -0.237536 -0.000000 13 1 0 -4.701658 -0.282014 -0.000000 14 6 0 0.127220 -2.425243 0.000000 15 6 0 0.264621 -3.631835 0.000000 16 1 0 0.375838 -4.693156 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9598245 0.9434175 0.4757751 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 491.9523332781 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= 188 RedAO= T EigKep= 2.34D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000140 Ang= -0.02 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999933 -0.000000 0.000000 -0.011593 Ang= -1.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -459.291150465 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286220 -0.001986048 -0.000013409 2 6 0.001275007 -0.000641210 -0.000000193 3 6 -0.000646147 0.000269114 -0.000000255 4 6 -0.002764846 0.000055226 -0.000008014 5 6 0.002107332 0.001703149 0.000017131 6 6 0.000388887 0.000208101 0.000002491 7 1 0.000188762 0.000232426 0.000002039 8 6 0.001294430 -0.001209917 -0.000003726 9 6 0.000066878 -0.000161183 -0.000000816 10 1 -0.000250963 0.000457638 0.000002131 11 6 0.000048433 0.000391971 0.000002622 12 6 -0.000138439 0.000184447 0.000000746 13 1 -0.000162739 -0.000488596 -0.000003578 14 6 -0.001527455 0.001604027 0.000005510 15 6 0.000053615 -0.000202107 -0.000001114 16 1 0.000353466 -0.000417037 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764846 RMS 0.000803536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433143 RMS 0.000637292 Search for a local minimum. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 8 7 9 DE= -3.21D-04 DEPred=-5.36D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.3370D-01 3.5696D-01 Trust test= 6.00D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.00237 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.02878 0.03108 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.04728 0.07473 Eigenvalues --- 0.08057 0.10975 0.21160 0.24997 0.25066 Eigenvalues --- 0.25106 0.28194 0.28524 0.28556 0.33044 Eigenvalues --- 0.33386 0.34790 0.34813 0.34813 0.35219 Eigenvalues --- 0.36786 0.37622 0.52875 1.03583 1.04164 Eigenvalues --- 1.04227 1.04292 RFO step: Lambda=-1.25563321D-04 EMin= 2.34829197D-03 Quartic linear search produced a step of -0.13391. Iteration 1 RMS(Cart)= 0.03288583 RMS(Int)= 0.00158683 Iteration 2 RMS(Cart)= 0.00158919 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 5.73D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57638 0.00110 0.00039 0.00215 0.00254 2.57892 R2 2.96868 -0.00134 0.00083 -0.00879 -0.00796 2.96072 R3 2.63101 0.00149 0.00057 0.00376 0.00433 2.63534 R4 2.95961 -0.00024 0.00043 -0.00309 -0.00266 2.95695 R5 2.63516 -0.00013 0.00002 -0.00096 -0.00094 2.63422 R6 2.57745 0.00044 0.00021 0.00064 0.00085 2.57831 R7 2.63200 0.00143 0.00060 0.00326 0.00386 2.63586 R8 2.64196 -0.00343 -0.00126 -0.01005 -0.01131 2.63065 R9 2.29452 -0.00073 0.00009 -0.00107 -0.00098 2.29354 R10 2.01600 -0.00029 0.00001 -0.00154 -0.00153 2.01448 R11 2.29437 -0.00034 -0.00007 0.00013 0.00006 2.29443 R12 2.01649 -0.00050 -0.00013 -0.00160 -0.00173 2.01476 R13 2.29437 -0.00043 -0.00006 -0.00016 -0.00022 2.29414 R14 2.01635 -0.00044 -0.00010 -0.00156 -0.00166 2.01469 R15 2.29486 -0.00073 -0.00010 -0.00029 -0.00039 2.29448 R16 2.01659 -0.00055 -0.00014 -0.00166 -0.00180 2.01479 A1 1.56997 -0.00022 -0.00030 0.00013 -0.00016 1.56980 A2 2.37803 0.00049 0.00063 0.00331 0.00394 2.38196 A3 2.33519 -0.00028 -0.00033 -0.00344 -0.00377 2.33142 A4 1.57198 -0.00001 0.00024 -0.00064 -0.00040 1.57158 A5 2.37985 0.00001 0.00063 0.00004 0.00068 2.38053 A6 2.33135 -0.00000 -0.00087 0.00060 -0.00028 2.33107 A7 1.57313 -0.00042 -0.00008 -0.00157 -0.00165 1.57147 A8 2.33475 -0.00025 -0.00041 -0.00336 -0.00377 2.33097 A9 2.37531 0.00067 0.00049 0.00494 0.00543 2.38074 A10 1.56811 0.00064 0.00014 0.00208 0.00222 1.57033 A11 2.33118 -0.00017 0.00050 -0.00095 -0.00045 2.33073 A12 2.38390 -0.00047 -0.00064 -0.00113 -0.00177 2.38213 A13 3.11457 -0.00006 -0.00072 0.00275 0.00203 3.11660 A14 3.15285 -0.00011 -0.00680 -0.01287 -0.01967 3.13318 A15 3.16365 0.00046 0.00092 0.00617 0.00709 3.17074 A16 3.12835 0.00028 0.00844 -0.01162 -0.00318 3.12517 A17 3.16356 0.00063 0.00113 0.00893 0.01006 3.17362 A18 3.12394 0.00053 0.00631 0.09504 0.10135 3.22530 A19 3.16348 0.00041 0.00116 0.00459 0.00575 3.16922 A20 3.13262 0.00008 0.00929 -0.08811 -0.07883 3.05379 A21 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A24 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A27 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A28 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D3 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003433 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.168567 0.001800 NO RMS Displacement 0.033091 0.001200 NO Predicted change in Energy=-7.174371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105883 0.311657 0.001648 2 6 0 1.257542 0.252650 0.005399 3 6 0 1.191142 -1.310660 -0.004675 4 6 0 -0.172042 -1.253660 -0.008438 5 6 0 -1.220722 -2.169123 -0.017392 6 6 0 -2.154676 -2.944180 -0.025112 7 1 0 -2.980690 -3.618007 -0.031866 8 6 0 2.160299 -2.313802 -0.008079 9 6 0 3.029006 -3.162052 -0.010809 10 1 0 3.779491 -3.919335 -0.013321 11 6 0 2.307526 1.169495 0.014366 12 6 0 3.247056 1.938285 0.022063 13 1 0 4.125699 2.542082 0.028534 14 6 0 -1.074613 1.314832 0.005054 15 6 0 -1.941851 2.164617 0.007797 16 1 0 -2.635008 2.974717 0.010817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364707 0.000000 3 C 2.077072 1.564752 0.000000 4 C 1.566747 2.076745 1.364380 0.000000 5 C 2.719834 3.465154 2.560119 1.392079 0.000000 6 C 3.846914 4.675884 3.723346 2.605567 1.213691 7 H 4.869076 5.739860 4.767470 3.671402 2.279685 8 C 3.468243 2.720630 1.394837 2.561975 3.384128 9 C 4.679139 3.846887 2.608723 3.726751 4.364188 10 H 5.744358 4.875042 3.674889 4.766598 5.297677 11 C 2.561365 1.393969 2.719897 3.467052 4.857562 12 C 3.726733 2.607644 3.844885 4.677571 6.069052 13 H 4.783493 3.669926 4.843175 5.734073 7.126133 14 C 1.394564 2.562651 3.467989 2.722492 3.487089 15 C 2.608500 3.727162 4.679033 3.849299 4.393399 16 H 3.672662 4.749909 5.744922 4.893439 5.334800 6 7 8 9 10 6 C 0.000000 7 H 1.066014 0.000000 8 C 4.360812 5.303893 0.000000 9 C 5.188278 6.027004 1.214161 0.000000 10 H 6.013768 6.766918 2.280251 1.066166 0.000000 11 C 6.069195 7.133550 3.486479 4.391295 5.297512 12 C 7.281442 8.346263 4.388871 5.105102 5.881875 13 H 8.339368 9.404845 5.238678 5.808737 6.470820 14 C 4.393931 5.288420 4.861256 6.073091 7.138569 15 C 5.113334 5.875330 6.073230 7.285819 8.351566 16 H 5.938464 6.601919 7.138891 8.351136 9.416705 11 12 13 14 15 11 C 0.000000 12 C 1.214008 0.000000 13 H 2.278146 1.066127 0.000000 14 C 3.385273 4.366441 5.343215 0.000000 15 C 4.364345 5.193860 6.079315 1.214184 0.000000 16 H 5.261890 5.972688 6.774559 2.278176 1.066180 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002684 -1.040785 0.000000 2 6 0 -1.026569 -0.144648 -0.000000 3 6 0 -0.000000 1.036285 0.000000 4 6 0 1.030316 0.141868 0.000000 5 6 0 2.421013 0.203877 0.000000 6 6 0 3.634471 0.227628 0.000000 7 1 0 4.700419 0.239522 0.000000 8 6 0 -0.132356 2.424829 -0.000000 9 6 0 -0.282739 3.629641 -0.000000 10 1 0 -0.397401 4.689623 -0.000000 11 6 0 -2.419147 -0.206924 -0.000000 12 6 0 -3.633057 -0.222299 -0.000000 13 1 0 -4.696495 -0.146626 -0.000000 14 6 0 0.134687 -2.429087 0.000000 15 6 0 0.282964 -3.634184 0.000000 16 1 0 0.319873 -4.699724 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9547781 0.9505099 0.4763196 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.1883718369 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= 188 RedAO= T EigKep= 2.39D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000611 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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. Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -459.290791944 A.U. after 20 cycles NFock= 20 Conv=0.50D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846170 -0.000488057 -0.000005642 2 6 -0.001298071 0.001987426 0.000008626 3 6 0.000615426 -0.000968047 -0.000004252 4 6 0.001071601 0.000699064 0.000007656 5 6 -0.000583742 -0.000797653 -0.000006803 6 6 -0.000693834 0.000274992 -0.000000362 7 1 -0.000009500 -0.000519893 -0.000003312 8 6 0.000042089 0.000211894 0.000001466 9 6 -0.000642291 0.000234255 -0.000000463 10 1 0.000247592 -0.000061800 0.000000359 11 6 0.000308441 -0.000266375 -0.000000749 12 6 0.001851178 -0.002731042 -0.000011649 13 1 -0.001088550 0.002137756 0.000010209 14 6 0.000360376 -0.000405697 -0.000001472 15 6 0.002313125 0.001776465 0.000018216 16 1 -0.001647669 -0.001083289 -0.000011825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731042 RMS 0.000928957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004792003 RMS 0.000956243 Search for a local minimum. Step number 10 out of a maximum of 70 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 3 5 4 6 8 7 9 10 DE= 3.59D-04 DEPred=-7.17D-05 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.32D-01 DXMaxT set to 1.78D-01 ITU= -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02359 0.03036 0.03116 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.05731 0.07005 Eigenvalues --- 0.07978 0.09886 0.12894 0.25034 0.25082 Eigenvalues --- 0.25109 0.27006 0.28522 0.28535 0.33119 Eigenvalues --- 0.33779 0.34796 0.34813 0.34813 0.36168 Eigenvalues --- 0.36743 0.37952 0.53907 1.03282 1.04139 Eigenvalues --- 1.04218 1.04369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-8.44269525D-04. DidBck=T Rises=T En-DIIS coefs: 0.32143 0.67857 Iteration 1 RMS(Cart)= 0.03308999 RMS(Int)= 0.00174231 Iteration 2 RMS(Cart)= 0.00173240 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000007 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57892 -0.00015 -0.00172 0.00286 0.00114 2.58006 R2 2.96072 0.00031 0.00540 -0.01861 -0.01321 2.94751 R3 2.63534 -0.00051 -0.00294 0.00432 0.00138 2.63672 R4 2.95695 0.00061 0.00180 -0.00693 -0.00513 2.95183 R5 2.63422 0.00024 0.00064 -0.00210 -0.00147 2.63275 R6 2.57831 0.00017 -0.00058 0.00040 -0.00018 2.57813 R7 2.63586 -0.00052 -0.00262 0.00347 0.00085 2.63671 R8 2.63065 0.00166 0.00767 -0.01388 -0.00621 2.62444 R9 2.29354 0.00070 0.00067 -0.00208 -0.00141 2.29213 R10 2.01448 0.00034 0.00103 -0.00293 -0.00190 2.01258 R11 2.29443 -0.00040 -0.00004 0.00056 0.00051 2.29494 R12 2.01476 0.00022 0.00117 -0.00258 -0.00141 2.01335 R13 2.29414 0.00021 0.00015 0.00006 0.00021 2.29435 R14 2.01469 0.00031 0.00113 -0.00258 -0.00146 2.01323 R15 2.29448 0.00001 0.00026 -0.00005 0.00022 2.29469 R16 2.01479 0.00025 0.00122 -0.00263 -0.00141 2.01338 A1 1.56980 0.00021 0.00011 0.00126 0.00137 1.57117 A2 2.38196 -0.00047 -0.00267 0.00174 -0.00093 2.38103 A3 2.33142 0.00026 0.00256 -0.00300 -0.00044 2.33098 A4 1.57158 -0.00010 0.00027 -0.00209 -0.00182 1.56976 A5 2.38053 0.00052 -0.00046 -0.00359 -0.00405 2.37648 A6 2.33107 -0.00041 0.00019 0.00568 0.00587 2.33694 A7 1.57147 -0.00002 0.00112 -0.00244 -0.00132 1.57015 A8 2.33097 0.00003 0.00256 -0.00275 -0.00019 2.33079 A9 2.38074 -0.00001 -0.00368 0.00519 0.00150 2.38224 A10 1.57033 -0.00009 -0.00151 0.00327 0.00177 1.57209 A11 2.33073 0.00007 0.00030 -0.00470 -0.00440 2.32633 A12 2.38213 0.00002 0.00120 0.00143 0.00263 2.38476 A13 3.11660 0.00020 -0.00138 0.00593 0.00455 3.12116 A14 3.13318 0.00080 0.01335 0.01008 0.02343 3.15661 A15 3.17074 -0.00008 -0.00481 0.00834 0.00353 3.17427 A16 3.12517 0.00027 0.00216 -0.00293 -0.00077 3.12440 A17 3.17362 -0.00263 -0.00683 0.00605 -0.00078 3.17284 A18 3.22530 -0.00479 -0.06877 -0.04237 -0.11114 3.11415 A19 3.16922 0.00174 -0.00390 0.00941 0.00552 3.17474 A20 3.05379 0.00394 0.05349 0.02697 0.08046 3.13425 A21 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A25 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A28 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004792 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.144820 0.001800 NO RMS Displacement 0.033247 0.001200 NO Predicted change in Energy=-4.304129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089726 0.309533 0.001683 2 6 0 1.273896 0.241755 0.005380 3 6 0 1.194771 -1.318246 -0.004712 4 6 0 -0.167713 -1.248239 -0.008391 5 6 0 -1.224962 -2.148733 -0.017276 6 6 0 -2.164220 -2.916175 -0.024964 7 1 0 -2.978711 -3.602326 -0.031761 8 6 0 2.156138 -2.329474 -0.008191 9 6 0 3.021201 -3.181825 -0.010957 10 1 0 3.767150 -3.942532 -0.013505 11 6 0 2.325458 1.155608 0.014332 12 6 0 3.266294 1.922975 0.022025 13 1 0 4.073065 2.618717 0.028859 14 6 0 -1.051569 1.320319 0.005158 15 6 0 -1.917336 2.171766 0.007917 16 1 0 -2.671460 2.924391 0.010389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365310 0.000000 3 C 2.073557 1.562039 0.000000 4 C 1.559756 2.073285 1.364287 0.000000 5 C 2.707802 3.458213 2.558315 1.388792 0.000000 6 C 3.835287 4.668413 3.719759 2.601600 1.212943 7 H 4.863126 5.732627 4.757700 3.666604 2.277889 8 C 3.465308 2.718410 1.395285 2.563074 3.385940 9 C 4.676281 3.843728 2.609370 3.729334 4.370037 10 H 5.740713 4.870825 3.674791 4.768898 5.304613 11 C 2.559124 1.393194 2.720067 3.463365 4.850273 12 C 3.723772 2.606996 3.846743 4.674391 6.062320 13 H 4.760451 3.672308 4.877025 5.739245 7.127398 14 C 1.395293 2.563413 3.465281 2.716409 3.473455 15 C 2.609236 3.729465 4.676062 3.841599 4.375697 16 H 3.674630 4.770994 5.740029 4.866204 5.275387 6 7 8 9 10 6 C 0.000000 7 H 1.065010 0.000000 8 C 4.360044 5.290310 0.000000 9 C 5.192239 6.014665 1.214432 0.000000 10 H 6.019526 6.754460 2.279769 1.065421 0.000000 11 C 6.061201 7.125607 3.489265 4.392952 5.298139 12 C 7.273930 8.338581 4.395074 5.110787 5.886959 13 H 8.339163 9.403861 5.306654 5.895277 6.568513 14 C 4.380272 5.286557 4.859069 6.070998 7.135686 15 C 5.094033 5.870965 6.070800 7.283574 8.348562 16 H 5.862657 6.534081 7.135064 8.348216 9.413336 11 12 13 14 15 11 C 0.000000 12 C 1.214119 0.000000 13 H 2.279261 1.065356 0.000000 14 C 3.381054 4.359750 5.286612 0.000000 15 C 4.362788 5.189616 6.007088 1.214299 0.000000 16 H 5.300735 6.021618 6.751473 2.279719 1.065435 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.034105 0.000000 2 6 0 -1.027668 -0.135234 0.000000 3 6 0 0.001935 1.039451 -0.000000 4 6 0 1.027328 0.139536 -0.000000 5 6 0 2.415195 0.190242 -0.000000 6 6 0 3.627981 0.209752 -0.000000 7 1 0 4.692476 0.242871 -0.000000 8 6 0 -0.125040 2.428946 -0.000000 9 6 0 -0.275007 3.634083 -0.000000 10 1 0 -0.388373 4.693455 -0.000000 11 6 0 -2.419358 -0.199947 0.000000 12 6 0 -3.633336 -0.218419 0.000000 13 1 0 -4.697723 -0.263849 0.000000 14 6 0 0.127623 -2.423550 0.000000 15 6 0 0.278703 -3.628414 0.000000 16 1 0 0.403494 -4.686515 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9558349 0.9523727 0.4770503 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.5533347890 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= 188 RedAO= T EigKep= 2.32D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000352 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -459.291102546 A.U. after 21 cycles NFock= 21 Conv=0.29D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546810 0.003546136 0.000024050 2 6 -0.001239955 0.002383657 0.000011304 3 6 0.001240770 -0.002836308 -0.000014160 4 6 0.001801939 0.000444493 0.000008258 5 6 -0.001068316 -0.002215397 -0.000017223 6 6 -0.000959598 -0.000867890 -0.000008384 7 1 -0.001009710 -0.000537582 -0.000006449 8 6 0.000148705 0.000351195 0.000002668 9 6 -0.001488218 0.000882959 0.000001075 10 1 0.000668011 -0.000479213 -0.000001006 11 6 0.001185739 -0.000078398 0.000003091 12 6 -0.001195302 -0.000004081 -0.000003641 13 1 0.000898065 0.000267318 0.000004405 14 6 -0.000116034 -0.000545748 -0.000003798 15 6 0.001070132 -0.000954096 -0.000002789 16 1 -0.000483036 0.000642955 0.000002600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546136 RMS 0.001047850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004660430 RMS 0.000941835 Search for a local minimum. Step number 11 out of a maximum of 70 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 3 5 4 6 8 7 9 10 11 DE= -3.11D-04 DEPred=-4.30D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.0017D-01 4.2201D-01 Trust test= 7.22D-01 RLast= 1.41D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02936 0.03022 0.03200 0.04717 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.06003 0.07868 Eigenvalues --- 0.08058 0.10105 0.18013 0.25036 0.25109 Eigenvalues --- 0.25147 0.28026 0.28522 0.28641 0.33140 Eigenvalues --- 0.34233 0.34813 0.34813 0.34851 0.36585 Eigenvalues --- 0.37426 0.43306 0.53868 1.04044 1.04194 Eigenvalues --- 1.04451 1.06393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.77976994D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32856 0.27325 0.39819 Iteration 1 RMS(Cart)= 0.01214377 RMS(Int)= 0.00015552 Iteration 2 RMS(Cart)= 0.00015967 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.11D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58006 -0.00032 -0.00178 0.00000 -0.00178 2.57829 R2 2.94751 0.00301 0.01204 0.00000 0.01204 2.95955 R3 2.63672 -0.00095 -0.00265 0.00000 -0.00265 2.63407 R4 2.95183 0.00227 0.00450 0.00000 0.00450 2.95633 R5 2.63275 0.00079 0.00136 0.00000 0.00136 2.63411 R6 2.57813 0.00051 -0.00022 0.00000 -0.00022 2.57791 R7 2.63671 -0.00101 -0.00211 0.00000 -0.00211 2.63460 R8 2.62444 0.00466 0.00867 0.00000 0.00867 2.63311 R9 2.29213 0.00241 0.00134 0.00000 0.00134 2.29347 R10 2.01258 0.00112 0.00188 0.00000 0.00188 2.01446 R11 2.29494 -0.00087 -0.00037 0.00000 -0.00037 2.29457 R12 2.01335 0.00081 0.00163 0.00000 0.00163 2.01499 R13 2.29435 -0.00006 -0.00005 0.00000 -0.00005 2.29430 R14 2.01323 0.00085 0.00164 0.00000 0.00164 2.01487 R15 2.29469 -0.00064 0.00001 0.00000 0.00001 2.29470 R16 2.01338 0.00080 0.00166 0.00000 0.00166 2.01504 A1 1.57117 0.00020 -0.00085 0.00000 -0.00085 1.57032 A2 2.38103 -0.00010 -0.00094 0.00000 -0.00094 2.38009 A3 2.33098 -0.00010 0.00180 0.00000 0.00180 2.33278 A4 1.56976 0.00008 0.00138 0.00000 0.00138 1.57115 A5 2.37648 0.00048 0.00245 0.00000 0.00245 2.37893 A6 2.33694 -0.00056 -0.00383 0.00000 -0.00383 2.33311 A7 1.57015 0.00021 0.00154 0.00000 0.00154 1.57170 A8 2.33079 0.00004 0.00163 0.00000 0.00163 2.33242 A9 2.38224 -0.00025 -0.00317 0.00000 -0.00317 2.37907 A10 1.57209 -0.00049 -0.00207 0.00000 -0.00207 1.57002 A11 2.32633 0.00086 0.00313 0.00000 0.00313 2.32947 A12 2.38476 -0.00037 -0.00106 0.00000 -0.00106 2.38370 A13 3.12116 -0.00084 -0.00387 0.00000 -0.00387 3.11729 A14 3.15661 -0.00048 -0.00790 0.00000 -0.00790 3.14871 A15 3.17427 -0.00038 -0.00519 0.00000 -0.00519 3.16907 A16 3.12440 0.00029 0.00178 0.00000 0.00178 3.12618 A17 3.17284 -0.00013 -0.00349 0.00000 -0.00349 3.16936 A18 3.11415 0.00077 0.03427 0.00000 0.03427 3.14842 A19 3.17474 -0.00066 -0.00599 0.00000 -0.00599 3.16875 A20 3.13425 -0.00023 -0.02263 0.00000 -0.02263 3.11161 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A25 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A28 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004660 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.045892 0.001800 NO RMS Displacement 0.012156 0.001200 NO Predicted change in Energy=-6.194114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095049 0.311671 0.001681 2 6 0 1.267798 0.247321 0.005397 3 6 0 1.194587 -1.315352 -0.004694 4 6 0 -0.168139 -1.252717 -0.008420 5 6 0 -1.223018 -2.163025 -0.017360 6 6 0 -2.160826 -2.933355 -0.025062 7 1 0 -2.979708 -3.615818 -0.031849 8 6 0 2.157440 -2.323625 -0.008150 9 6 0 3.019837 -3.178396 -0.010940 10 1 0 3.765496 -3.940598 -0.013498 11 6 0 2.319872 1.161680 0.014354 12 6 0 3.257981 1.932336 0.022059 13 1 0 4.086436 2.603489 0.028803 14 6 0 -1.057476 1.319965 0.005138 15 6 0 -1.919445 2.175263 0.007932 16 1 0 -2.653511 2.948676 0.010597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364370 0.000000 3 C 2.076152 1.564420 0.000000 4 C 1.566127 2.076588 1.364170 0.000000 5 C 2.719706 3.466187 2.561938 1.393382 0.000000 6 C 3.846862 4.676868 3.725204 2.606842 1.213652 7 H 4.873146 5.741649 4.766300 3.672835 2.279643 8 C 3.466784 2.720554 1.394171 2.560305 3.384284 9 C 4.677953 3.847785 2.608162 3.724438 4.362665 10 H 5.743329 4.876220 3.674447 4.764264 5.295758 11 C 2.560179 1.393912 2.720720 3.466991 4.858677 12 C 3.724215 2.607753 3.847829 4.678010 6.070658 13 H 4.768436 3.673799 4.870445 5.742222 7.135271 14 C 1.393891 2.560754 3.466523 2.722093 3.486994 15 C 2.607956 3.724981 4.677793 3.849466 4.393905 16 H 3.674180 4.761723 5.743695 4.881509 5.308162 6 7 8 9 10 6 C 0.000000 7 H 1.066006 0.000000 8 C 4.361133 5.297227 0.000000 9 C 5.186475 6.015506 1.214236 0.000000 10 H 6.011320 6.753043 2.280455 1.066286 0.000000 11 C 6.070216 7.135276 3.489161 4.396231 5.303191 12 C 7.282900 8.348273 4.396055 5.116384 5.894928 13 H 8.347924 9.413493 5.291394 5.879576 6.552088 14 C 4.394203 5.297007 4.859178 6.071243 7.136871 15 C 5.114424 5.887475 6.071346 7.284129 8.350016 16 H 5.902736 6.572730 7.137420 8.350351 9.416280 11 12 13 14 15 11 C 0.000000 12 C 1.214091 0.000000 13 H 2.280301 1.066223 0.000000 14 C 3.381068 4.358721 5.301681 0.000000 15 C 4.358807 5.183140 6.021164 1.214304 0.000000 16 H 5.284686 5.998234 6.748805 2.280364 1.066315 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028209 -0.140666 0.000000 2 6 0 0.000000 -1.037489 0.000000 3 6 0 -1.028732 0.141121 -0.000000 4 6 0 -0.001796 1.039098 -0.000000 5 6 0 0.129539 2.426276 0.000000 6 6 0 0.273258 3.631389 0.000000 7 1 0 0.391955 4.690765 0.000000 8 6 0 -2.421552 0.202470 -0.000000 9 6 0 -3.635622 0.222551 -0.000000 10 1 0 -4.701363 0.256613 -0.000000 11 6 0 -0.126507 -2.425649 -0.000000 12 6 0 -0.270218 -3.631205 -0.000000 13 1 0 -0.403652 -4.689045 -0.000000 14 6 0 2.420736 -0.202325 0.000000 15 6 0 3.634862 -0.223083 0.000000 16 1 0 4.699996 -0.273261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9568645 0.9485104 0.4763346 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.2104944732 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= 188 RedAO= T EigKep= 2.33D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.753429 -0.000000 -0.000000 -0.657530 Ang= -82.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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) = -459.291164233 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173077 0.000219346 0.000000862 2 6 -0.000260106 0.001063372 0.000005929 3 6 0.000318354 -0.001086570 -0.000005900 4 6 -0.000240099 0.000363112 0.000001567 5 6 0.000355211 -0.000250134 -0.000000505 6 6 -0.000344263 -0.000126991 -0.000001843 7 1 -0.000256584 -0.000222960 -0.000002184 8 6 0.000578798 -0.000308350 -0.000000197 9 6 -0.000637911 0.000292660 -0.000000081 10 1 0.000185043 0.000007714 0.000000608 11 6 0.000583859 0.000122600 0.000002540 12 6 0.000027790 -0.000690049 -0.000004274 13 1 -0.000125901 0.000430561 0.000002338 14 6 -0.000592134 0.000392931 0.000000691 15 6 0.001018444 0.000067848 0.000003509 16 1 -0.000437424 -0.000275091 -0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086570 RMS 0.000381662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020614 RMS 0.000305497 Search for a local minimum. Step number 12 out of a maximum of 70 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 3 5 4 6 8 7 9 10 11 12 DE= -6.17D-05 DEPred=-6.19D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0482D-01 1.3977D-01 Trust test= 9.96D-01 RLast= 4.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00235 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02989 0.03027 0.03189 0.04717 0.04718 Eigenvalues --- 0.04718 0.04718 0.04718 0.07752 0.07868 Eigenvalues --- 0.08100 0.10845 0.18035 0.25036 0.25107 Eigenvalues --- 0.25156 0.27978 0.28523 0.28646 0.33276 Eigenvalues --- 0.34314 0.34813 0.34813 0.34853 0.36847 Eigenvalues --- 0.37473 0.43501 0.53728 1.04063 1.04181 Eigenvalues --- 1.04573 1.06435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-4.72506258D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.97307 0.74782 1.27912 Iteration 1 RMS(Cart)= 0.00616173 RMS(Int)= 0.00005500 Iteration 2 RMS(Cart)= 0.00005737 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 1.10D-07 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57829 0.00029 -0.00023 0.00045 0.00022 2.57851 R2 2.95955 0.00052 0.00084 0.00178 0.00262 2.96217 R3 2.63407 0.00014 -0.00038 0.00080 0.00042 2.63449 R4 2.95633 0.00081 0.00029 0.00222 0.00251 2.95883 R5 2.63411 0.00028 0.00010 0.00041 0.00051 2.63462 R6 2.57791 0.00039 -0.00007 0.00064 0.00057 2.57847 R7 2.63460 0.00009 -0.00034 0.00058 0.00024 2.63484 R8 2.63311 0.00058 0.00103 0.00038 0.00141 2.63452 R9 2.29347 0.00069 0.00010 0.00058 0.00068 2.29415 R10 2.01446 0.00034 0.00015 0.00076 0.00091 2.01537 R11 2.29457 -0.00053 -0.00001 -0.00048 -0.00049 2.29409 R12 2.01499 0.00012 0.00016 0.00012 0.00028 2.01527 R13 2.29430 -0.00024 0.00002 0.00002 0.00004 2.29434 R14 2.01487 0.00017 0.00016 0.00037 0.00053 2.01540 R15 2.29470 -0.00056 0.00003 -0.00043 -0.00039 2.29431 R16 2.01504 0.00010 0.00017 0.00011 0.00028 2.01533 A1 1.57032 0.00004 -0.00001 -0.00016 -0.00017 1.57015 A2 2.38009 0.00003 -0.00032 0.00209 0.00177 2.38186 A3 2.33278 -0.00007 0.00033 -0.00193 -0.00160 2.33117 A4 1.57115 -0.00001 0.00006 0.00023 0.00028 1.57143 A5 2.37893 0.00030 -0.00001 0.00219 0.00218 2.38111 A6 2.33311 -0.00030 -0.00005 -0.00242 -0.00247 2.33064 A7 1.57170 -0.00011 0.00016 -0.00040 -0.00024 1.57146 A8 2.33242 -0.00008 0.00032 -0.00185 -0.00153 2.33089 A9 2.37907 0.00018 -0.00048 0.00225 0.00177 2.38084 A10 1.57002 0.00008 -0.00021 0.00033 0.00012 1.57015 A11 2.32947 0.00023 0.00009 0.00193 0.00203 2.33149 A12 2.38370 -0.00030 0.00012 -0.00227 -0.00215 2.38155 A13 3.11729 -0.00024 -0.00023 -0.00408 -0.00431 3.11298 A14 3.14871 0.00001 0.00137 0.00194 0.00330 3.15202 A15 3.16907 0.00003 -0.00064 -0.00032 -0.00097 3.16810 A16 3.12618 0.00028 0.00028 0.01174 0.01202 3.13820 A17 3.16936 -0.00052 -0.00084 -0.00005 -0.00089 3.16847 A18 3.14842 -0.00083 -0.00717 -0.01209 -0.01926 3.12916 A19 3.16875 0.00042 -0.00056 -0.00022 -0.00077 3.16797 A20 3.11161 0.00102 0.00565 0.01265 0.01830 3.12992 A21 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A27 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A28 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.021047 0.001800 NO RMS Displacement 0.006160 0.001200 NO Predicted change in Energy=-2.350394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093314 0.313788 0.001700 2 6 0 1.269535 0.247010 0.005400 3 6 0 1.193925 -1.316878 -0.004706 4 6 0 -0.168989 -1.251864 -0.008418 5 6 0 -1.224055 -2.163102 -0.017364 6 6 0 -2.165133 -2.930002 -0.025054 7 1 0 -2.984787 -3.612290 -0.031842 8 6 0 2.156903 -2.325209 -0.008161 9 6 0 3.018318 -3.180603 -0.010958 10 1 0 3.772486 -3.934597 -0.013439 11 6 0 2.325428 1.157371 0.014343 12 6 0 3.265916 1.925151 0.022037 13 1 0 4.083614 2.609808 0.028835 14 6 0 -1.055885 1.322248 0.005157 15 6 0 -1.917038 2.178072 0.007957 16 1 0 -2.664649 2.938611 0.010499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364489 0.000000 3 C 2.077522 1.565747 0.000000 4 C 1.567513 2.077538 1.364469 0.000000 5 C 2.722852 3.468018 2.561813 1.394130 0.000000 6 C 3.849068 4.678812 3.726374 2.607876 1.214011 7 H 4.876047 5.744113 4.767734 3.674354 2.280468 8 C 3.468123 2.721014 1.394299 2.561609 3.384855 9 C 4.679015 3.847991 2.608049 3.725448 4.362692 10 H 5.743989 4.873495 3.674439 4.767840 5.301286 11 C 2.561660 1.394183 2.720765 3.468003 4.860594 12 C 3.725765 2.608059 3.847676 4.678988 6.072496 13 H 4.766463 3.674562 4.875478 5.744435 7.138218 14 C 1.394111 2.561975 3.467957 2.722650 3.489477 15 C 2.607981 3.726024 4.678987 3.849728 4.396209 16 H 3.674443 4.766817 5.744389 4.877372 5.301279 6 7 8 9 10 6 C 0.000000 7 H 1.066487 0.000000 8 C 4.364179 5.300388 0.000000 9 C 5.189525 6.018643 1.213978 0.000000 10 H 6.022016 6.764981 2.280409 1.066435 0.000000 11 C 6.072340 7.137939 3.486728 4.393034 5.293664 12 C 7.284986 8.350895 4.392765 5.111861 5.881710 13 H 8.351003 9.417031 5.297923 5.887724 6.551933 14 C 4.394653 5.298273 4.860672 6.072483 7.137782 15 C 5.114202 5.888120 6.072627 7.285155 8.350800 16 H 5.889940 6.558855 7.138313 8.351128 9.416913 11 12 13 14 15 11 C 0.000000 12 C 1.214110 0.000000 13 H 2.280571 1.066504 0.000000 14 C 3.385343 4.363684 5.298379 0.000000 15 C 4.363529 5.189140 6.016199 1.214095 0.000000 16 H 5.298462 6.016546 6.756293 2.280521 1.066465 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029344 -0.142492 -0.000000 2 6 0 0.000000 -1.038193 -0.000000 3 6 0 -1.028561 0.142326 0.000000 4 6 0 -0.000392 1.039345 0.000000 5 6 0 0.129587 2.427403 0.000000 6 6 0 0.277305 3.632394 0.000000 7 1 0 0.396032 4.692252 0.000000 8 6 0 -2.421549 0.202781 0.000000 9 6 0 -3.635354 0.223249 0.000000 10 1 0 -4.701570 0.244846 0.000000 11 6 0 -0.131182 -2.426191 -0.000000 12 6 0 -0.277864 -3.631408 -0.000000 13 1 0 -0.393540 -4.691621 -0.000000 14 6 0 2.422128 -0.203321 -0.000000 15 6 0 3.636042 -0.224282 -0.000000 16 1 0 4.702061 -0.255141 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9552355 0.9491027 0.4760796 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.0773732657 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= 188 RedAO= T EigKep= 2.34D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000203 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. 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) = -459.291185995 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111914 -0.000200022 -0.000001602 2 6 0.000054152 0.000254267 0.000001770 3 6 -0.000028184 -0.000403685 -0.000002635 4 6 0.000034251 0.000098927 0.000000728 5 6 -0.000084046 0.000115899 0.000000478 6 6 0.000059593 -0.000061062 -0.000000205 7 1 0.000022687 0.000032408 0.000000273 8 6 -0.000021450 -0.000009271 -0.000000123 9 6 0.000109894 0.000192441 0.000001548 10 1 -0.000095283 -0.000102329 -0.000000934 11 6 0.000222421 0.000217315 0.000002045 12 6 -0.000269496 -0.000058841 -0.000001187 13 1 0.000013994 -0.000094152 -0.000000552 14 6 -0.000074727 0.000164636 0.000000814 15 6 0.000204071 -0.000083813 0.000000088 16 1 -0.000035962 -0.000062718 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403685 RMS 0.000117423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294669 RMS 0.000086115 Search for a local minimum. Step number 13 out of a maximum of 70 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 3 5 4 6 8 7 9 10 11 12 13 DE= -2.18D-05 DEPred=-2.35D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.0482D-01 9.1557D-02 Trust test= 9.26D-01 RLast= 3.05D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.00285 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02970 0.03037 0.03359 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.04719 0.07533 0.07903 Eigenvalues --- 0.08285 0.11109 0.18093 0.24967 0.25097 Eigenvalues --- 0.25113 0.27928 0.28531 0.28642 0.33340 Eigenvalues --- 0.34373 0.34799 0.34813 0.34876 0.35324 Eigenvalues --- 0.37295 0.42349 0.53915 1.03519 1.04119 Eigenvalues --- 1.04312 1.06280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-3.77238982D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.05801 2.08900 -0.61789 -0.52913 0.00000 Iteration 1 RMS(Cart)= 0.00212348 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 7.32D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57851 -0.00001 -0.00165 0.00165 0.00000 2.57851 R2 2.96217 -0.00011 0.00435 -0.00469 -0.00033 2.96184 R3 2.63449 -0.00005 -0.00270 0.00266 -0.00005 2.63444 R4 2.95883 0.00024 0.00009 -0.00012 -0.00003 2.95880 R5 2.63462 0.00002 0.00030 -0.00019 0.00011 2.63473 R6 2.57847 -0.00000 -0.00088 0.00088 0.00000 2.57847 R7 2.63484 -0.00006 -0.00220 0.00214 -0.00006 2.63478 R8 2.63452 -0.00006 0.00533 -0.00571 -0.00038 2.63414 R9 2.29415 -0.00005 0.00015 -0.00016 -0.00001 2.29414 R10 2.01537 -0.00004 0.00030 -0.00031 -0.00001 2.01536 R11 2.29409 -0.00005 0.00031 -0.00033 -0.00002 2.29406 R12 2.01527 0.00000 0.00086 -0.00086 0.00000 2.01527 R13 2.29434 -0.00029 0.00002 -0.00047 -0.00045 2.29388 R14 2.01540 -0.00005 0.00061 -0.00081 -0.00020 2.01520 R15 2.29431 -0.00022 0.00050 -0.00077 -0.00027 2.29403 R16 2.01533 -0.00002 0.00089 -0.00101 -0.00012 2.01521 A1 1.57015 0.00007 -0.00010 0.00015 0.00005 1.57020 A2 2.38186 -0.00009 -0.00324 0.00306 -0.00019 2.38167 A3 2.33117 0.00002 0.00334 -0.00321 0.00013 2.33131 A4 1.57143 -0.00006 0.00036 -0.00041 -0.00005 1.57138 A5 2.38111 -0.00003 -0.00139 0.00126 -0.00013 2.38098 A6 2.33064 0.00009 0.00104 -0.00085 0.00018 2.33083 A7 1.57146 -0.00007 0.00130 -0.00137 -0.00007 1.57139 A8 2.33089 0.00003 0.00321 -0.00307 0.00014 2.33102 A9 2.38084 0.00005 -0.00451 0.00444 -0.00007 2.38077 A10 1.57015 0.00007 -0.00156 0.00162 0.00007 1.57021 A11 2.33149 -0.00005 -0.00064 0.00050 -0.00015 2.33134 A12 2.38155 -0.00002 0.00220 -0.00212 0.00008 2.38163 A13 3.11298 0.00015 0.00203 -0.00166 0.00038 3.11336 A14 3.15202 -0.00002 0.00023 -0.00083 -0.00060 3.15142 A15 3.16810 -0.00011 -0.00318 0.00273 -0.00045 3.16766 A16 3.13820 -0.00028 -0.00969 0.00302 -0.00667 3.13153 A17 3.16847 0.00007 -0.00357 0.00265 -0.00092 3.16755 A18 3.12916 0.00016 -0.00136 0.00585 0.00449 3.13365 A19 3.16797 0.00011 -0.00323 0.00344 0.00021 3.16819 A20 3.12992 0.00014 -0.00063 0.00354 0.00291 3.13283 A21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A24 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A27 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.009236 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-2.757721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092943 0.314112 0.001703 2 6 0 1.269924 0.247690 0.005405 3 6 0 1.194642 -1.316198 -0.004699 4 6 0 -0.168282 -1.251379 -0.008412 5 6 0 -1.223140 -2.162550 -0.017358 6 6 0 -2.163881 -2.929858 -0.025049 7 1 0 -2.983641 -3.612011 -0.031837 8 6 0 2.157670 -2.324437 -0.008154 9 6 0 3.018758 -3.180144 -0.010954 10 1 0 3.767599 -3.939429 -0.013484 11 6 0 2.325503 1.158502 0.014351 12 6 0 3.264796 1.927367 0.022048 13 1 0 4.084585 2.609354 0.028835 14 6 0 -1.055574 1.322482 0.005160 15 6 0 -1.916871 2.177955 0.007957 16 1 0 -2.666867 2.936057 0.010477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364490 0.000000 3 C 2.077457 1.565731 0.000000 4 C 1.567336 2.077459 1.364470 0.000000 5 C 2.722419 3.467729 2.561668 1.393929 0.000000 6 C 3.848746 4.678542 3.726123 2.607678 1.214008 7 H 4.875624 5.743823 4.767552 3.674150 2.280463 8 C 3.468040 2.721050 1.394267 2.561544 3.384697 9 C 4.678960 3.848212 2.608013 3.725233 4.362251 10 H 5.744269 4.875520 3.674442 4.766214 5.297621 11 C 2.561647 1.394240 2.720910 3.467998 4.860377 12 C 3.725240 2.607893 3.847982 4.678823 6.072112 13 H 4.766614 3.674278 4.874715 5.743999 7.137587 14 C 1.394087 2.561859 3.467881 2.722541 3.489130 15 C 2.607809 3.725802 4.678759 3.849437 4.395667 16 H 3.674202 4.767145 5.743967 4.876259 5.299142 6 7 8 9 10 6 C 0.000000 7 H 1.066483 0.000000 8 C 4.363785 5.300141 0.000000 9 C 5.188698 6.017951 1.213966 0.000000 10 H 6.016795 6.759200 2.280372 1.066435 0.000000 11 C 6.072134 7.137713 3.487053 4.393756 5.298048 12 C 7.284600 8.350484 4.393687 5.113540 5.888410 13 H 8.350395 9.416416 5.296855 5.886923 6.556587 14 C 4.394502 5.297927 4.860569 6.072403 7.138000 15 C 5.113889 5.887554 6.072371 7.284917 8.350811 16 H 5.887548 6.555862 7.137878 8.350731 9.416753 11 12 13 14 15 11 C 0.000000 12 C 1.213871 0.000000 13 H 2.280252 1.066399 0.000000 14 C 3.385064 4.362542 5.298852 0.000000 15 C 4.363149 5.187742 6.016978 1.213951 0.000000 16 H 5.299385 6.016828 6.759377 2.280333 1.066404 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029182 -0.142479 -0.000000 2 6 0 0.000000 -1.038367 0.000000 3 6 0 -1.028704 0.142007 0.000000 4 6 0 -0.000591 1.039092 -0.000000 5 6 0 0.129396 2.426947 -0.000000 6 6 0 0.276682 3.631987 -0.000000 7 1 0 0.395665 4.691812 -0.000000 8 6 0 -2.421659 0.202472 0.000000 9 6 0 -3.635444 0.223490 0.000000 10 1 0 -4.701479 0.252678 0.000000 11 6 0 -0.130754 -2.426463 0.000000 12 6 0 -0.275919 -3.631623 0.000000 13 1 0 -0.395037 -4.691348 0.000000 14 6 0 2.421942 -0.203312 -0.000000 15 6 0 3.635716 -0.224016 -0.000000 16 1 0 4.701765 -0.251551 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9555511 0.9489415 0.4761174 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.0987236723 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= 188 RedAO= T EigKep= 2.34D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000041 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -459.291187334 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014979 -0.000110679 -0.000000744 2 6 0.000042335 0.000305259 0.000002056 3 6 0.000053926 -0.000323275 -0.000001879 4 6 0.000109549 0.000141612 0.000001226 5 6 -0.000173297 -0.000014377 -0.000000615 6 6 0.000029269 -0.000049093 -0.000000222 7 1 0.000026287 0.000023104 0.000000225 8 6 -0.000052059 -0.000017587 -0.000000269 9 6 -0.000030887 0.000000028 -0.000000093 10 1 0.000024566 0.000018489 0.000000191 11 6 -0.000191074 -0.000054374 -0.000000921 12 6 0.000141381 0.000041664 0.000000691 13 1 0.000011812 0.000035582 0.000000260 14 6 0.000075891 -0.000032311 0.000000025 15 6 -0.000038441 0.000011921 -0.000000041 16 1 -0.000014279 0.000024038 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323275 RMS 0.000086408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261988 RMS 0.000054112 Search for a local minimum. Step number 14 out of a maximum of 70 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 3 5 4 6 8 7 9 10 11 12 13 14 DE= -1.34D-06 DEPred=-2.76D-06 R= 4.86D-01 Trust test= 4.86D-01 RLast= 8.69D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.01752 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.02995 0.03117 0.03408 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.07028 0.07664 0.07918 Eigenvalues --- 0.08333 0.11198 0.17450 0.24766 0.25097 Eigenvalues --- 0.25122 0.26699 0.28214 0.28575 0.32892 Eigenvalues --- 0.33355 0.34214 0.34557 0.34813 0.35014 Eigenvalues --- 0.37141 0.42890 0.52195 0.74329 1.03365 Eigenvalues --- 1.04172 1.06207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-8.98930745D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 0.78473 0.13363 0.08536 0.01599 -0.01971 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00095656 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.03D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57851 -0.00001 -0.00000 0.00000 -0.00000 2.57851 R2 2.96184 -0.00004 -0.00036 0.00036 0.00001 2.96184 R3 2.63444 -0.00001 -0.00001 -0.00002 -0.00003 2.63441 R4 2.95880 0.00026 -0.00028 0.00112 0.00084 2.95964 R5 2.63473 -0.00001 -0.00009 0.00002 -0.00007 2.63466 R6 2.57847 0.00001 -0.00005 0.00010 0.00005 2.57852 R7 2.63478 -0.00004 0.00000 -0.00012 -0.00012 2.63466 R8 2.63414 0.00012 -0.00012 0.00045 0.00033 2.63447 R9 2.29414 -0.00003 -0.00008 0.00010 0.00002 2.29416 R10 2.01536 -0.00003 -0.00010 0.00005 -0.00005 2.01531 R11 2.29406 -0.00002 0.00005 -0.00010 -0.00005 2.29401 R12 2.01527 0.00000 -0.00004 0.00005 0.00000 2.01527 R13 2.29388 0.00017 0.00010 0.00009 0.00019 2.29407 R14 2.01520 0.00003 -0.00002 0.00013 0.00011 2.01531 R15 2.29403 0.00006 0.00010 -0.00005 0.00004 2.29408 R16 2.01521 0.00003 -0.00002 0.00009 0.00007 2.01528 A1 1.57020 0.00007 0.00003 0.00013 0.00015 1.57036 A2 2.38167 -0.00005 -0.00013 -0.00002 -0.00015 2.38153 A3 2.33131 -0.00001 0.00010 -0.00011 -0.00001 2.33130 A4 1.57138 -0.00006 -0.00004 -0.00010 -0.00014 1.57124 A5 2.38098 -0.00000 -0.00022 0.00018 -0.00004 2.38094 A6 2.33083 0.00006 0.00026 -0.00009 0.00018 2.33100 A7 1.57139 -0.00006 0.00001 -0.00020 -0.00018 1.57121 A8 2.33102 0.00005 0.00010 0.00002 0.00012 2.33114 A9 2.38077 0.00002 -0.00011 0.00018 0.00007 2.38083 A10 1.57021 0.00005 0.00000 0.00016 0.00017 1.57038 A11 2.33134 -0.00003 -0.00021 0.00018 -0.00003 2.33132 A12 2.38163 -0.00003 0.00021 -0.00035 -0.00014 2.38149 A13 3.11336 0.00012 0.00035 0.00184 0.00218 3.11554 A14 3.15142 -0.00000 0.00029 -0.00134 -0.00105 3.15037 A15 3.16766 0.00008 0.00023 0.00070 0.00092 3.16858 A16 3.13153 0.00006 0.00045 0.00021 0.00065 3.13219 A17 3.16755 0.00005 0.00024 0.00098 0.00122 3.16877 A18 3.13365 -0.00004 -0.00146 -0.00003 -0.00149 3.13216 A19 3.16819 0.00001 0.00010 0.00023 0.00033 3.16852 A20 3.13283 -0.00001 -0.00062 0.00057 -0.00004 3.13278 A21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D4 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003541 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-4.489844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093105 0.314554 0.001705 2 6 0 1.269756 0.248014 0.005407 3 6 0 1.194101 -1.316301 -0.004702 4 6 0 -0.168822 -1.250924 -0.008411 5 6 0 -1.224056 -2.161923 -0.017356 6 6 0 -2.163335 -2.931039 -0.025055 7 1 0 -2.982484 -3.613884 -0.031845 8 6 0 2.156738 -2.324825 -0.008159 9 6 0 3.018300 -3.180015 -0.010954 10 1 0 3.768078 -3.938378 -0.013476 11 6 0 2.325350 1.158753 0.014352 12 6 0 3.265697 1.926487 0.022045 13 1 0 4.085380 2.608689 0.028833 14 6 0 -1.055490 1.323137 0.005164 15 6 0 -1.916886 2.178542 0.007961 16 1 0 -2.666948 2.936629 0.010480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364489 0.000000 3 C 2.077649 1.566175 0.000000 4 C 1.567340 2.077622 1.364495 0.000000 5 C 2.722564 3.468056 2.561781 1.394102 0.000000 6 C 3.849732 4.679040 3.725610 2.607901 1.214019 7 H 4.876706 5.744318 4.766916 3.674347 2.280454 8 C 3.468171 2.721474 1.394204 2.561542 3.384730 9 C 4.678997 3.848254 2.607906 3.725473 4.362814 10 H 5.744248 4.875228 3.674333 4.766720 5.298793 11 C 2.561592 1.394204 2.721392 3.468134 4.860677 12 C 3.725626 2.607936 3.848103 4.678973 6.072441 13 H 4.766920 3.674381 4.875055 5.744235 7.137996 14 C 1.394072 2.561769 3.468052 2.722526 3.489207 15 C 2.607810 3.725807 4.678924 3.849316 4.395485 16 H 3.674238 4.767213 5.744157 4.876124 5.298863 6 7 8 9 10 6 C 0.000000 7 H 1.066457 0.000000 8 C 4.362432 5.298476 0.000000 9 C 5.187632 6.016485 1.213939 0.000000 10 H 6.016354 6.758381 2.280350 1.066436 0.000000 11 C 6.072581 7.138158 3.487728 4.393828 5.297450 12 C 7.285064 8.350951 4.393672 5.112598 5.886449 13 H 8.350924 9.416943 5.297224 5.886369 6.554888 14 C 4.396162 5.299892 4.860680 6.072430 7.137975 15 C 5.115627 5.889761 6.072478 7.284954 8.350808 16 H 5.889348 6.558246 7.138011 8.350799 9.416786 11 12 13 14 15 11 C 0.000000 12 C 1.213972 0.000000 13 H 2.280401 1.066455 0.000000 14 C 3.384847 4.363138 5.299222 0.000000 15 C 4.363093 5.188728 6.017696 1.213973 0.000000 16 H 5.299424 6.018039 6.760312 2.280391 1.066440 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000228 -1.039301 -0.000000 2 6 0 -1.028710 -0.142610 -0.000000 3 6 0 0.000000 1.038348 0.000000 4 6 0 1.029252 0.142530 0.000000 5 6 0 2.422010 0.203726 0.000000 6 6 0 3.635835 0.225407 0.000000 7 1 0 4.701913 0.253808 0.000000 8 6 0 -0.130644 2.426417 0.000000 9 6 0 -0.276968 3.631505 0.000000 10 1 0 -0.395550 4.691328 0.000000 11 6 0 -2.421589 -0.203378 -0.000000 12 6 0 -3.635397 -0.223312 -0.000000 13 1 0 -4.701495 -0.250878 -0.000000 14 6 0 0.130182 -2.427260 -0.000000 15 6 0 0.276243 -3.632414 -0.000000 16 1 0 0.395219 -4.692197 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9555711 0.9487757 0.4760806 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.0803758531 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= 188 RedAO= T EigKep= 2.34D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754008 -0.000000 -0.000000 0.656865 Ang= 82.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -459.291187733 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025390 -0.000172673 -0.000001014 2 6 -0.000003355 0.000194667 0.000001219 3 6 -0.000043195 -0.000192197 -0.000001345 4 6 -0.000008100 0.000177153 0.000001094 5 6 -0.000012667 -0.000092891 -0.000000625 6 6 0.000036126 0.000067267 0.000000534 7 1 0.000010827 0.000008078 0.000000084 8 6 -0.000022318 0.000059154 0.000000306 9 6 0.000021023 -0.000045380 -0.000000223 10 1 0.000004191 0.000000984 0.000000019 11 6 0.000023768 -0.000018719 -0.000000046 12 6 -0.000016063 0.000014605 0.000000044 13 1 -0.000007646 -0.000009675 -0.000000084 14 6 0.000002421 -0.000002142 -0.000000006 15 6 -0.000017796 0.000005811 -0.000000017 16 1 0.000007394 0.000005960 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194667 RMS 0.000058083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123362 RMS 0.000030980 Search for a local minimum. Step number 15 out of a maximum of 70 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 3 5 4 6 8 7 9 10 11 12 13 14 15 DE= -3.99D-07 DEPred=-4.49D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 3.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.02146 Eigenvalues --- 0.03047 0.03126 0.04230 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.06578 0.07830 0.08185 Eigenvalues --- 0.09396 0.12116 0.17490 0.21268 0.25025 Eigenvalues --- 0.25138 0.25796 0.26548 0.28605 0.28808 Eigenvalues --- 0.33097 0.33835 0.34656 0.34813 0.34908 Eigenvalues --- 0.37217 0.41789 0.52494 0.71507 1.04046 Eigenvalues --- 1.04322 1.07363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-2.47017232D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.88387 0.11316 0.01414 -0.01683 0.00179 RFO-DIIS coefs: 0.00386 0.00000 Iteration 1 RMS(Cart)= 0.00058621 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57851 -0.00002 0.00001 -0.00003 -0.00002 2.57849 R2 2.96184 -0.00010 0.00001 -0.00053 -0.00052 2.96133 R3 2.63441 0.00001 0.00002 0.00003 0.00005 2.63446 R4 2.95964 0.00012 -0.00008 0.00064 0.00056 2.96021 R5 2.63466 -0.00001 0.00001 -0.00003 -0.00002 2.63464 R6 2.57852 -0.00002 0.00000 -0.00001 -0.00001 2.57851 R7 2.63466 -0.00001 0.00003 -0.00010 -0.00007 2.63459 R8 2.63447 -0.00001 -0.00005 0.00008 0.00003 2.63450 R9 2.29416 -0.00008 0.00000 -0.00009 -0.00008 2.29408 R10 2.01531 -0.00001 0.00001 -0.00007 -0.00006 2.01525 R11 2.29401 0.00005 0.00000 0.00002 0.00002 2.29403 R12 2.01527 0.00000 -0.00000 0.00001 0.00001 2.01528 R13 2.29407 -0.00002 -0.00002 0.00001 -0.00001 2.29406 R14 2.01531 -0.00001 -0.00001 -0.00002 -0.00003 2.01528 R15 2.29408 0.00002 -0.00001 -0.00001 -0.00002 2.29406 R16 2.01528 -0.00000 -0.00001 0.00001 0.00000 2.01528 A1 1.57036 0.00005 -0.00002 0.00024 0.00022 1.57058 A2 2.38153 -0.00003 0.00005 -0.00020 -0.00015 2.38138 A3 2.33130 -0.00001 -0.00003 -0.00005 -0.00007 2.33123 A4 1.57124 -0.00005 0.00002 -0.00024 -0.00022 1.57102 A5 2.38094 0.00002 0.00003 -0.00003 -0.00000 2.38094 A6 2.33100 0.00003 -0.00005 0.00027 0.00022 2.33122 A7 1.57121 -0.00004 0.00002 -0.00022 -0.00020 1.57101 A8 2.33114 0.00002 -0.00004 0.00007 0.00003 2.33117 A9 2.38083 0.00003 0.00002 0.00015 0.00017 2.38101 A10 1.57038 0.00004 -0.00001 0.00021 0.00020 1.57058 A11 2.33132 -0.00000 0.00003 -0.00007 -0.00004 2.33127 A12 2.38149 -0.00004 -0.00001 -0.00014 -0.00015 2.38133 A13 3.11554 -0.00006 -0.00030 -0.00007 -0.00037 3.11517 A14 3.15037 0.00000 0.00011 0.00007 0.00019 3.15056 A15 3.16858 -0.00002 -0.00010 -0.00011 -0.00021 3.16837 A16 3.13219 0.00001 0.00007 0.00014 0.00021 3.13240 A17 3.16877 -0.00004 -0.00013 -0.00040 -0.00053 3.16825 A18 3.13216 0.00000 0.00018 0.00007 0.00025 3.13241 A19 3.16852 -0.00002 -0.00004 -0.00001 -0.00005 3.16847 A20 3.13278 -0.00002 0.00002 -0.00009 -0.00007 3.13271 A21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A25 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A27 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D14 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.234973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092838 0.314242 0.001704 2 6 0 1.270023 0.247956 0.005407 3 6 0 1.194304 -1.316654 -0.004703 4 6 0 -0.168598 -1.250960 -0.008411 5 6 0 -1.223918 -2.161886 -0.017356 6 6 0 -2.163510 -2.930549 -0.025052 7 1 0 -2.982815 -3.613158 -0.031842 8 6 0 2.156853 -2.325211 -0.008161 9 6 0 3.018194 -3.180639 -0.010959 10 1 0 3.767927 -3.939049 -0.013481 11 6 0 2.325438 1.158887 0.014353 12 6 0 3.265231 1.927286 0.022049 13 1 0 4.084586 2.609861 0.028838 14 6 0 -1.055278 1.322810 0.005163 15 6 0 -1.916659 2.178216 0.007960 16 1 0 -2.666663 2.936361 0.010479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364477 0.000000 3 C 2.077642 1.566474 0.000000 4 C 1.567067 2.077636 1.364489 0.000000 5 C 2.722300 3.468083 2.561713 1.394119 0.000000 6 C 3.849295 4.678992 3.725585 2.607867 1.213975 7 H 4.876225 5.744234 4.766863 3.674282 2.280377 8 C 3.468129 2.721735 1.394167 2.561590 3.384727 9 C 4.678982 3.848589 2.607883 3.725495 4.362730 10 H 5.744234 4.875541 3.674312 4.766769 5.298759 11 C 2.561570 1.394193 2.721788 3.468154 4.860706 12 C 3.725446 2.607926 3.848714 4.679033 6.072507 13 H 4.766704 3.674358 4.875692 5.744293 7.138061 14 C 1.394099 2.561705 3.468066 2.722255 3.488847 15 C 2.607827 3.725702 4.678928 3.849056 4.395113 16 H 3.674257 4.767079 5.744165 4.875894 5.298529 6 7 8 9 10 6 C 0.000000 7 H 1.066425 0.000000 8 C 4.362598 5.298638 0.000000 9 C 5.187754 6.016612 1.213949 0.000000 10 H 6.016573 6.758629 2.280364 1.066439 0.000000 11 C 6.072535 7.138073 3.488246 4.394546 5.298160 12 C 7.285053 8.350898 4.394672 5.114002 5.887941 13 H 8.350913 9.416889 5.298344 5.888010 6.556697 14 C 4.395469 5.299108 4.860660 6.072436 7.137984 15 C 5.114832 5.888827 6.072447 7.284947 8.350803 16 H 5.888553 6.557281 7.137983 8.350793 9.416783 11 12 13 14 15 11 C 0.000000 12 C 1.213964 0.000000 13 H 2.280381 1.066441 0.000000 14 C 3.384699 4.362622 5.298609 0.000000 15 C 4.362850 5.187981 6.016784 1.213963 0.000000 16 H 5.299104 6.017120 6.759165 2.280381 1.066441 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000160 -1.038981 -0.000000 2 6 0 -1.028862 -0.142561 -0.000000 3 6 0 0.000000 1.038661 0.000000 4 6 0 1.029100 0.142679 0.000000 5 6 0 2.421876 0.203861 0.000000 6 6 0 3.635665 0.225076 0.000000 7 1 0 4.701718 0.253269 0.000000 8 6 0 -0.130652 2.426692 -0.000000 9 6 0 -0.276738 3.631819 -0.000000 10 1 0 -0.395331 4.691644 -0.000000 11 6 0 -2.421714 -0.203688 -0.000000 12 6 0 -3.635498 -0.224571 -0.000000 13 1 0 -4.701569 -0.252707 -0.000000 14 6 0 0.130399 -2.426953 0.000000 15 6 0 0.276531 -3.632089 0.000000 16 1 0 0.395500 -4.691873 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9556641 0.9486866 0.4760813 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.0814877099 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= 188 RedAO= T EigKep= 2.34D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -459.291187908 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012136 -0.000096142 -0.000000570 2 6 0.000009420 0.000105801 0.000000697 3 6 -0.000024457 -0.000086819 -0.000000622 4 6 0.000006408 0.000091857 0.000000600 5 6 0.000023272 -0.000021026 -0.000000062 6 6 0.000000591 0.000018091 0.000000116 7 1 -0.000008355 -0.000007462 -0.000000072 8 6 -0.000020937 0.000027257 0.000000109 9 6 0.000022114 -0.000028796 -0.000000115 10 1 0.000000754 0.000000815 0.000000007 11 6 -0.000016488 -0.000015514 -0.000000148 12 6 0.000003515 0.000004018 0.000000036 13 1 0.000000011 -0.000002352 -0.000000015 14 6 0.000009852 -0.000009027 -0.000000027 15 6 -0.000024244 0.000015261 0.000000023 16 1 0.000006408 0.000004037 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105801 RMS 0.000029871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059953 RMS 0.000015430 Search for a local minimum. Step number 16 out of a maximum of 70 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 3 5 4 6 8 7 9 10 11 12 13 14 15 16 DE= -1.75D-07 DEPred=-1.23D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.23D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 -1 1 -1 1 0 -1 1 0 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.02204 Eigenvalues --- 0.03046 0.03180 0.04217 0.04718 0.04718 Eigenvalues --- 0.04718 0.04718 0.06649 0.07964 0.08271 Eigenvalues --- 0.09363 0.10237 0.12111 0.19690 0.24881 Eigenvalues --- 0.25136 0.25416 0.26791 0.28586 0.29390 Eigenvalues --- 0.33118 0.33988 0.34635 0.34813 0.35306 Eigenvalues --- 0.37269 0.42632 0.53674 0.68687 1.03710 Eigenvalues --- 1.04167 1.08726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.38763727D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.76399 -0.69177 -0.05093 -0.02437 -0.00493 RFO-DIIS coefs: 0.00801 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032471 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.55D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57849 -0.00001 -0.00000 -0.00001 -0.00001 2.57848 R2 2.96133 -0.00005 -0.00051 -0.00004 -0.00054 2.96078 R3 2.63446 0.00001 0.00006 0.00008 0.00013 2.63460 R4 2.96021 0.00006 0.00045 0.00024 0.00069 2.96089 R5 2.63464 -0.00002 -0.00003 -0.00012 -0.00015 2.63449 R6 2.57851 -0.00002 -0.00001 -0.00004 -0.00005 2.57846 R7 2.63459 0.00000 -0.00005 0.00004 -0.00001 2.63458 R8 2.63450 -0.00000 -0.00003 0.00011 0.00008 2.63458 R9 2.29408 -0.00000 -0.00008 0.00007 -0.00001 2.29407 R10 2.01525 0.00001 -0.00007 0.00009 0.00003 2.01528 R11 2.29403 0.00004 0.00001 0.00002 0.00004 2.29407 R12 2.01528 -0.00000 -0.00001 -0.00001 -0.00002 2.01526 R13 2.29406 0.00000 -0.00001 0.00013 0.00012 2.29418 R14 2.01528 -0.00000 -0.00003 0.00006 0.00003 2.01532 R15 2.29406 0.00003 -0.00002 0.00008 0.00007 2.29412 R16 2.01528 -0.00000 -0.00001 0.00002 0.00001 2.01529 A1 1.57058 0.00002 0.00019 0.00004 0.00023 1.57081 A2 2.38138 -0.00002 -0.00013 -0.00004 -0.00017 2.38121 A3 2.33123 -0.00000 -0.00006 0.00000 -0.00006 2.33117 A4 1.57102 -0.00002 -0.00019 -0.00005 -0.00024 1.57078 A5 2.38094 0.00002 -0.00003 0.00009 0.00005 2.38100 A6 2.33122 0.00001 0.00022 -0.00003 0.00019 2.33141 A7 1.57101 -0.00002 -0.00018 -0.00005 -0.00023 1.57077 A8 2.33117 0.00001 0.00003 0.00002 0.00004 2.33122 A9 2.38101 0.00001 0.00015 0.00004 0.00019 2.38120 A10 1.57058 0.00002 0.00018 0.00007 0.00025 1.57083 A11 2.33127 -0.00000 -0.00007 0.00004 -0.00003 2.33125 A12 2.38133 -0.00002 -0.00011 -0.00011 -0.00022 2.38111 A13 3.11517 -0.00003 -0.00007 -0.00054 -0.00062 3.11455 A14 3.15056 0.00000 0.00011 0.00025 0.00035 3.15091 A15 3.16837 -0.00001 -0.00006 0.00006 0.00001 3.16838 A16 3.13240 0.00000 0.00001 -0.00026 -0.00025 3.13215 A17 3.16825 0.00000 -0.00030 0.00076 0.00046 3.16871 A18 3.13241 0.00000 -0.00004 -0.00006 -0.00010 3.13231 A19 3.16847 -0.00002 0.00004 -0.00030 -0.00025 3.16822 A20 3.13271 -0.00001 0.00013 -0.00016 -0.00003 3.13268 A21 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A27 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A28 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-6.935266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3645 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5671 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3941 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5665 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.3942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3645 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3942 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R9 R(5,6) 1.214 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0664 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2139 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0664 -DE/DX = 0.0 ! ! R13 R(11,12) 1.214 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0664 -DE/DX = 0.0 ! ! R15 R(14,15) 1.214 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0664 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.9876 -DE/DX = 0.0 ! ! A2 A(2,1,14) 136.4429 -DE/DX = 0.0 ! ! A3 A(4,1,14) 133.5695 -DE/DX = 0.0 ! ! A4 A(1,2,3) 90.0128 -DE/DX = 0.0 ! ! A5 A(1,2,11) 136.4179 -DE/DX = 0.0 ! ! A6 A(3,2,11) 133.5692 -DE/DX = 0.0 ! ! A7 A(2,3,4) 90.012 -DE/DX = 0.0 ! ! A8 A(2,3,8) 133.5664 -DE/DX = 0.0 ! ! A9 A(4,3,8) 136.4216 -DE/DX = 0.0 ! ! A10 A(1,4,3) 89.9875 -DE/DX = 0.0 ! ! A11 A(1,4,5) 133.5721 -DE/DX = 0.0 ! ! A12 A(3,4,5) 136.4404 -DE/DX = 0.0 ! ! A13 L(4,5,6,16,-1) 178.4861 -DE/DX = 0.0 ! ! A14 L(5,6,7,16,-1) 180.5136 -DE/DX = 0.0 ! ! A15 L(3,8,9,7,-1) 181.5344 -DE/DX = 0.0 ! ! A16 L(8,9,10,7,-1) 179.4731 -DE/DX = 0.0 ! ! A17 L(2,11,12,15,-1) 181.5272 -DE/DX = 0.0 ! ! A18 L(11,12,13,16,-1) 179.4739 -DE/DX = 0.0 ! ! A19 L(1,14,15,12,-1) 181.5401 -DE/DX = 0.0 ! ! A20 L(14,15,16,13,-1) 179.4913 -DE/DX = 0.0 ! ! A21 L(4,5,6,16,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(5,6,7,16,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,9,10,7,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(2,11,12,15,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(11,12,13,16,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,14,15,12,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(14,15,16,13,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,1) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092838 0.314242 0.001704 2 6 0 1.270023 0.247956 0.005407 3 6 0 1.194304 -1.316654 -0.004703 4 6 0 -0.168598 -1.250960 -0.008411 5 6 0 -1.223918 -2.161886 -0.017356 6 6 0 -2.163510 -2.930549 -0.025052 7 1 0 -2.982815 -3.613158 -0.031842 8 6 0 2.156853 -2.325211 -0.008161 9 6 0 3.018194 -3.180639 -0.010959 10 1 0 3.767927 -3.939049 -0.013481 11 6 0 2.325438 1.158887 0.014353 12 6 0 3.265231 1.927286 0.022049 13 1 0 4.084586 2.609861 0.028838 14 6 0 -1.055278 1.322810 0.005163 15 6 0 -1.916659 2.178216 0.007960 16 1 0 -2.666663 2.936361 0.010479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364477 0.000000 3 C 2.077642 1.566474 0.000000 4 C 1.567067 2.077636 1.364489 0.000000 5 C 2.722300 3.468083 2.561713 1.394119 0.000000 6 C 3.849295 4.678992 3.725585 2.607867 1.213975 7 H 4.876225 5.744234 4.766863 3.674282 2.280377 8 C 3.468129 2.721735 1.394167 2.561590 3.384727 9 C 4.678982 3.848589 2.607883 3.725495 4.362730 10 H 5.744234 4.875541 3.674312 4.766769 5.298759 11 C 2.561570 1.394193 2.721788 3.468154 4.860706 12 C 3.725446 2.607926 3.848714 4.679033 6.072507 13 H 4.766704 3.674358 4.875692 5.744293 7.138061 14 C 1.394099 2.561705 3.468066 2.722255 3.488847 15 C 2.607827 3.725702 4.678928 3.849056 4.395113 16 H 3.674257 4.767079 5.744165 4.875894 5.298529 6 7 8 9 10 6 C 0.000000 7 H 1.066425 0.000000 8 C 4.362598 5.298638 0.000000 9 C 5.187754 6.016612 1.213949 0.000000 10 H 6.016573 6.758629 2.280364 1.066439 0.000000 11 C 6.072535 7.138073 3.488246 4.394546 5.298160 12 C 7.285053 8.350898 4.394672 5.114002 5.887941 13 H 8.350913 9.416889 5.298344 5.888010 6.556697 14 C 4.395469 5.299108 4.860660 6.072436 7.137984 15 C 5.114832 5.888827 6.072447 7.284947 8.350803 16 H 5.888553 6.557281 7.137983 8.350793 9.416783 11 12 13 14 15 11 C 0.000000 12 C 1.213964 0.000000 13 H 2.280381 1.066441 0.000000 14 C 3.384699 4.362622 5.298609 0.000000 15 C 4.362850 5.187981 6.016784 1.213963 0.000000 16 H 5.299104 6.017120 6.759165 2.280381 1.066441 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000160 -1.038981 -0.000000 2 6 0 -1.028862 -0.142561 -0.000000 3 6 0 -0.000000 1.038661 0.000000 4 6 0 1.029100 0.142679 0.000000 5 6 0 2.421876 0.203861 0.000000 6 6 0 3.635665 0.225076 0.000000 7 1 0 4.701718 0.253269 0.000000 8 6 0 -0.130652 2.426692 0.000000 9 6 0 -0.276738 3.631819 0.000000 10 1 0 -0.395331 4.691644 0.000000 11 6 0 -2.421714 -0.203688 -0.000000 12 6 0 -3.635498 -0.224571 -0.000000 13 1 0 -4.701569 -0.252707 -0.000000 14 6 0 0.130399 -2.426953 -0.000000 15 6 0 0.276531 -3.632089 -0.000000 16 1 0 0.395500 -4.691873 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9556641 0.9486866 0.4760813 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.23817 -10.23801 -10.23748 -10.23732 -10.20447 Alpha occ. eigenvalues -- -10.20446 -10.20446 -10.20445 -10.20198 -10.20198 Alpha occ. eigenvalues -- -10.20197 -10.20197 -0.90628 -0.78811 -0.77783 Alpha occ. eigenvalues -- -0.76495 -0.75520 -0.69754 -0.67207 -0.62247 Alpha occ. eigenvalues -- -0.61130 -0.53823 -0.52957 -0.51859 -0.51830 Alpha occ. eigenvalues -- -0.45854 -0.45319 -0.41313 -0.39313 -0.33230 Alpha occ. eigenvalues -- -0.31691 -0.30459 -0.29610 -0.29365 -0.28251 Alpha occ. eigenvalues -- -0.26525 -0.26066 -0.18710 Alpha virt. eigenvalues -- -0.10516 -0.03021 -0.00539 0.02889 0.03193 Alpha virt. eigenvalues -- 0.06516 0.06565 0.10565 0.11411 0.11447 Alpha virt. eigenvalues -- 0.11639 0.11702 0.13203 0.22633 0.23543 Alpha virt. eigenvalues -- 0.24515 0.26604 0.30377 0.32426 0.39677 Alpha virt. eigenvalues -- 0.39710 0.40874 0.42272 0.42322 0.43377 Alpha virt. eigenvalues -- 0.43859 0.47034 0.47574 0.48734 0.49728 Alpha virt. eigenvalues -- 0.52070 0.52579 0.54269 0.54346 0.57020 Alpha virt. eigenvalues -- 0.57275 0.58257 0.58548 0.62071 0.63247 Alpha virt. eigenvalues -- 0.64154 0.68435 0.71510 0.72002 0.72493 Alpha virt. eigenvalues -- 0.72629 0.73103 0.74418 0.74558 0.76809 Alpha virt. eigenvalues -- 0.77736 0.80766 0.81734 0.83843 0.89863 Alpha virt. eigenvalues -- 0.92183 0.94363 0.94560 0.94624 1.00011 Alpha virt. eigenvalues -- 1.04818 1.06435 1.13853 1.13867 1.15705 Alpha virt. eigenvalues -- 1.18034 1.18577 1.19183 1.21838 1.23500 Alpha virt. eigenvalues -- 1.29379 1.31711 1.33057 1.35325 1.47632 Alpha virt. eigenvalues -- 1.48702 1.49591 1.50890 1.52306 1.52775 Alpha virt. eigenvalues -- 1.53364 1.53846 1.55127 1.55572 1.55730 Alpha virt. eigenvalues -- 1.55955 1.56756 1.61724 1.62045 1.62618 Alpha virt. eigenvalues -- 1.71367 1.74732 1.76556 1.77032 1.81331 Alpha virt. eigenvalues -- 1.88865 1.88918 1.89925 1.90172 1.91485 Alpha virt. eigenvalues -- 1.91609 1.92458 1.93700 1.93770 1.96820 Alpha virt. eigenvalues -- 1.98659 2.01518 2.04645 2.04865 2.08181 Alpha virt. eigenvalues -- 2.11538 2.11664 2.17171 2.21873 2.23896 Alpha virt. eigenvalues -- 2.28719 2.32971 2.38735 2.42501 2.44400 Alpha virt. eigenvalues -- 2.46194 2.51922 2.63528 2.63893 2.68777 Alpha virt. eigenvalues -- 2.70631 2.73108 2.82320 2.92865 2.98642 Alpha virt. eigenvalues -- 3.00207 3.04933 3.04961 3.30524 3.37546 Alpha virt. eigenvalues -- 3.37812 3.42633 3.59566 3.94945 4.11597 Alpha virt. eigenvalues -- 4.13491 4.17492 4.19486 4.25937 4.27606 Alpha virt. eigenvalues -- 4.42820 4.54307 4.77105 4.85661 5.41863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.530549 0.323907 0.235845 0.062311 -0.148580 -0.011569 2 C 0.323907 6.530544 0.062184 0.235835 0.093699 0.004360 3 C 0.235845 0.062184 6.530693 0.324057 -0.219773 -0.020890 4 C 0.062311 0.235835 0.324057 6.531249 -0.202214 -0.686254 5 C -0.148580 0.093699 -0.219773 -0.202214 5.342588 0.593576 6 C -0.011569 0.004360 -0.020890 -0.686254 0.593576 6.690949 7 H 0.000032 -0.000005 0.000064 0.005794 0.049387 0.321249 8 C 0.093616 -0.148744 -0.201579 -0.219526 -0.064532 -0.005995 9 C 0.004356 -0.011591 -0.685873 -0.020859 -0.005993 -0.000444 10 H -0.000005 0.000032 0.005793 0.000064 0.000014 0.000001 11 C -0.219505 -0.201614 -0.148695 0.093599 0.001703 0.000029 12 C -0.020861 -0.685814 -0.011585 0.004355 0.000029 0.000000 13 H 0.000064 0.005793 0.000032 -0.000005 -0.000000 0.000000 14 C -0.201792 -0.219521 0.093672 -0.148568 -0.056609 -0.004993 15 C -0.685868 -0.020835 0.004358 -0.011575 -0.004993 -0.000470 16 H 0.005794 0.000064 -0.000005 0.000032 0.000009 0.000001 7 8 9 10 11 12 1 C 0.000032 0.093616 0.004356 -0.000005 -0.219505 -0.020861 2 C -0.000005 -0.148744 -0.011591 0.000032 -0.201614 -0.685814 3 C 0.000064 -0.201579 -0.685873 0.005793 -0.148695 -0.011585 4 C 0.005794 -0.219526 -0.020859 0.000064 0.093599 0.004355 5 C 0.049387 -0.064532 -0.005993 0.000014 0.001703 0.000029 6 C 0.321249 -0.005995 -0.000444 0.000001 0.000029 0.000000 7 H 0.397298 0.000014 0.000001 0.000000 -0.000000 0.000000 8 C 0.000014 5.342051 0.593689 0.049376 -0.056624 -0.004998 9 C 0.000001 0.593689 6.690231 0.321244 -0.004999 -0.000471 10 H 0.000000 0.049376 0.321244 0.397329 0.000009 0.000001 11 C -0.000000 -0.056624 -0.004999 0.000009 5.341894 0.593717 12 C 0.000000 -0.004998 -0.000471 0.000001 0.593717 6.690142 13 H 0.000000 0.000009 0.000001 0.000000 0.049377 0.321245 14 C 0.000009 0.001704 0.000029 -0.000000 -0.064497 -0.005992 15 C 0.000001 0.000029 0.000000 0.000000 -0.005988 -0.000444 16 H 0.000000 -0.000000 0.000000 0.000000 0.000014 0.000001 13 14 15 16 1 C 0.000064 -0.201792 -0.685868 0.005794 2 C 0.005793 -0.219521 -0.020835 0.000064 3 C 0.000032 0.093672 0.004358 -0.000005 4 C -0.000005 -0.148568 -0.011575 0.000032 5 C -0.000000 -0.056609 -0.004993 0.000009 6 C 0.000000 -0.004993 -0.000470 0.000001 7 H 0.000000 0.000009 0.000001 0.000000 8 C 0.000009 0.001704 0.000029 -0.000000 9 C 0.000001 0.000029 0.000000 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 11 C 0.049377 -0.064497 -0.005988 0.000014 12 C 0.321245 -0.005992 -0.000444 0.000001 13 H 0.397325 0.000014 0.000001 0.000000 14 C 0.000014 5.342134 0.593751 0.049373 15 C 0.000001 0.593751 6.690060 0.321247 16 H 0.000000 0.049373 0.321247 0.397319 Mulliken charges: 1 1 C 0.031705 2 C 0.031704 3 C 0.031700 4 C 0.031704 5 C 0.621690 6 C -0.879551 7 H 0.226157 8 C 0.621511 9 C -0.879321 10 H 0.226141 11 C 0.621580 12 C -0.879327 13 H 0.226144 14 C 0.621286 15 C -0.879274 16 H 0.226151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031705 2 C 0.031704 3 C 0.031700 4 C 0.031704 5 C 0.621690 6 C -0.653394 8 C 0.621511 9 C -0.653181 11 C 0.621580 12 C -0.653182 14 C 0.621286 15 C -0.653124 Electronic spatial extent (au): = 2179.2616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0000 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5234 YY= -50.9190 ZZ= -69.0439 XY= -1.4271 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3054 YY= 5.9098 ZZ= -12.2152 XY= -1.4271 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0089 YYY= -0.0077 ZZZ= -0.0000 XYY= 0.0097 XXY= 0.0053 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.3264 YYYY= -876.5983 ZZZZ= -70.7039 XXXY= 34.6748 XXXZ= 0.0000 YYYX= -68.1639 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -532.9520 XXZZ= -282.6273 YYZZ= -282.8945 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.9946 N-N= 4.920814877099D+02 E-N=-2.047958112319D+03 KE= 4.548550227600D+02 Symmetry A' KE= 4.413652031663D+02 Symmetry A" KE= 1.348981959366D+01 1\1\GINC-COMPUTE-2-47\FOpt\RB3LYP\6-31G(d)\C12H4\AVANAARTSEN\09-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H4\\0,1\C,-0.09 2837693,0.3142423405,0.0017038266\C,1.2700230379,0.2479563715,0.005407 4706\C,1.1943036623,-1.316654104,-0.0047031534\C,-0.1685982387,-1.2509 595028,-0.0084106568\C,-1.2239182823,-2.1618858508,-0.0173558424\C,-2. 163509765,-2.9305487874,-0.0250524889\H,-2.982815185,-3.6131577653,-0. 0318418126\C,2.156853418,-2.3252107655,-0.0081614307\C,3.0181935195,-3 .1806389651,-0.0109587282\H,3.7679274242,-3.939048831,-0.0134808666\C, 2.3254375327,1.158886741,0.0143529673\C,3.2652305781,1.9272862374,0.02 20485597\H,4.0845859564,2.6098608283,0.0288378172\C,-1.0552776724,1.32 28098891,0.0051625047\C,-1.91665911,2.1782161228,0.0079595384\H,-2.666 6634329,2.9363610012,0.0104791853\\Version=ES64L-G16RevB.01\State=1-A' \HF=-459.2911879\RMSD=7.290e-09\RMSF=2.987e-05\Dipole=-0.0001775,-0.00 01319,-0.0000014\Quadrupole=5.606832,3.4742137,-9.0810457,-0.1036374,0 .0437742,0.0789856\PG=CS [SG(C12H4)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 29 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 29 minutes 33.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 15:07:07 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" ----- C12H4 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.092837693,0.3142423405,0.0017038266 C,0,1.2700230379,0.2479563715,0.0054074706 C,0,1.1943036623,-1.316654104,-0.0047031534 C,0,-0.1685982387,-1.2509595028,-0.0084106568 C,0,-1.2239182823,-2.1618858508,-0.0173558424 C,0,-2.163509765,-2.9305487874,-0.0250524889 H,0,-2.982815185,-3.6131577653,-0.0318418126 C,0,2.156853418,-2.3252107655,-0.0081614307 C,0,3.0181935195,-3.1806389651,-0.0109587282 H,0,3.7679274242,-3.939048831,-0.0134808666 C,0,2.3254375327,1.158886741,0.0143529673 C,0,3.2652305781,1.9272862374,0.0220485597 H,0,4.0845859564,2.6098608283,0.0288378172 C,0,-1.0552776724,1.3228098891,0.0051625047 C,0,-1.91665911,2.1782161228,0.0079595384 H,0,-2.6666634329,2.9363610012,0.0104791853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3645 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5671 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3941 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5665 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3942 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3645 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3942 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.214 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0664 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2139 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0664 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.214 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0664 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.214 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0664 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 89.9876 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 136.4429 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 133.5695 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 90.0128 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 136.4179 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 133.5692 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 90.012 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 133.5664 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 136.4216 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 89.9875 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 133.5721 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 136.4404 calculate D2E/DX2 analytically ! ! A13 L(4,5,6,16,-1) 178.4861 calculate D2E/DX2 analytically ! ! A14 L(5,6,7,16,-1) 180.5136 calculate D2E/DX2 analytically ! ! A15 L(3,8,9,7,-1) 181.5344 calculate D2E/DX2 analytically ! ! A16 L(8,9,10,7,-1) 179.4731 calculate D2E/DX2 analytically ! ! A17 L(2,11,12,15,-1) 181.5272 calculate D2E/DX2 analytically ! ! A18 L(11,12,13,16,-1) 179.4739 calculate D2E/DX2 analytically ! ! A19 L(1,14,15,12,-1) 181.5401 calculate D2E/DX2 analytically ! ! A20 L(14,15,16,13,-1) 179.4913 calculate D2E/DX2 analytically ! ! A21 L(4,5,6,16,-2) 180.0 calculate D2E/DX2 analytically ! ! A22 L(5,6,7,16,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(3,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(8,9,10,7,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(2,11,12,15,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(11,12,13,16,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,14,15,12,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(14,15,16,13,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092838 0.314242 0.001704 2 6 0 1.270023 0.247956 0.005407 3 6 0 1.194304 -1.316654 -0.004703 4 6 0 -0.168598 -1.250960 -0.008411 5 6 0 -1.223918 -2.161886 -0.017356 6 6 0 -2.163510 -2.930549 -0.025052 7 1 0 -2.982815 -3.613158 -0.031842 8 6 0 2.156853 -2.325211 -0.008161 9 6 0 3.018194 -3.180639 -0.010959 10 1 0 3.767927 -3.939049 -0.013481 11 6 0 2.325438 1.158887 0.014353 12 6 0 3.265231 1.927286 0.022049 13 1 0 4.084586 2.609861 0.028838 14 6 0 -1.055278 1.322810 0.005163 15 6 0 -1.916659 2.178216 0.007960 16 1 0 -2.666663 2.936361 0.010479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364477 0.000000 3 C 2.077642 1.566474 0.000000 4 C 1.567067 2.077636 1.364489 0.000000 5 C 2.722300 3.468083 2.561713 1.394119 0.000000 6 C 3.849295 4.678992 3.725585 2.607867 1.213975 7 H 4.876225 5.744234 4.766863 3.674282 2.280377 8 C 3.468129 2.721735 1.394167 2.561590 3.384727 9 C 4.678982 3.848589 2.607883 3.725495 4.362730 10 H 5.744234 4.875541 3.674312 4.766769 5.298759 11 C 2.561570 1.394193 2.721788 3.468154 4.860706 12 C 3.725446 2.607926 3.848714 4.679033 6.072507 13 H 4.766704 3.674358 4.875692 5.744293 7.138061 14 C 1.394099 2.561705 3.468066 2.722255 3.488847 15 C 2.607827 3.725702 4.678928 3.849056 4.395113 16 H 3.674257 4.767079 5.744165 4.875894 5.298529 6 7 8 9 10 6 C 0.000000 7 H 1.066425 0.000000 8 C 4.362598 5.298638 0.000000 9 C 5.187754 6.016612 1.213949 0.000000 10 H 6.016573 6.758629 2.280364 1.066439 0.000000 11 C 6.072535 7.138073 3.488246 4.394546 5.298160 12 C 7.285053 8.350898 4.394672 5.114002 5.887941 13 H 8.350913 9.416889 5.298344 5.888010 6.556697 14 C 4.395469 5.299108 4.860660 6.072436 7.137984 15 C 5.114832 5.888827 6.072447 7.284947 8.350803 16 H 5.888553 6.557281 7.137983 8.350793 9.416783 11 12 13 14 15 11 C 0.000000 12 C 1.213964 0.000000 13 H 2.280381 1.066441 0.000000 14 C 3.384699 4.362622 5.298609 0.000000 15 C 4.362850 5.187981 6.016784 1.213963 0.000000 16 H 5.299104 6.017120 6.759165 2.280381 1.066441 16 16 H 0.000000 Stoichiometry C12H4 Framework group CS[SG(C12H4)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000160 -1.038981 -0.000000 2 6 0 -1.028862 -0.142561 -0.000000 3 6 0 0.000000 1.038661 0.000000 4 6 0 1.029100 0.142679 0.000000 5 6 0 2.421876 0.203861 0.000000 6 6 0 3.635665 0.225076 0.000000 7 1 0 4.701718 0.253269 0.000000 8 6 0 -0.130652 2.426692 0.000000 9 6 0 -0.276738 3.631819 0.000000 10 1 0 -0.395331 4.691644 0.000000 11 6 0 -2.421714 -0.203688 -0.000000 12 6 0 -3.635498 -0.224571 -0.000000 13 1 0 -4.701569 -0.252707 -0.000000 14 6 0 0.130399 -2.426953 -0.000000 15 6 0 0.276531 -3.632089 -0.000000 16 1 0 0.395500 -4.691873 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9556641 0.9486866 0.4760813 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 188 basis functions, 352 primitive gaussians, 188 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 492.0814877099 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= 188 RedAO= T EigKep= 2.34D-05 NBF= 140 48 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 140 48 Initial guess from the checkpoint file: "/scratch/webmo-5066/610484/Gau-11917.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -459.291187908 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 188 NOA= 38 NOB= 38 NVA= 150 NVB= 150 **** Warning!!: The largest alpha MO coefficient is 0.53115897D+02 **** Warning!!: The smallest alpha delta epsilon is 0.81941647D-01 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. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.12D-14 1.96D-09 XBig12= 4.26D+02 1.25D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.12D-14 1.96D-09 XBig12= 7.14D+01 2.41D+00. 48 vectors produced by pass 2 Test12= 1.12D-14 1.96D-09 XBig12= 1.65D+00 3.16D-01. 48 vectors produced by pass 3 Test12= 1.12D-14 1.96D-09 XBig12= 6.23D-03 1.62D-02. 48 vectors produced by pass 4 Test12= 1.12D-14 1.96D-09 XBig12= 1.11D-05 5.97D-04. 48 vectors produced by pass 5 Test12= 1.12D-14 1.96D-09 XBig12= 1.94D-08 3.17D-05. 19 vectors produced by pass 6 Test12= 1.12D-14 1.96D-09 XBig12= 2.21D-11 1.05D-06. 3 vectors produced by pass 7 Test12= 1.12D-14 1.96D-09 XBig12= 1.85D-14 2.51D-08. 1 vectors produced by pass 8 Test12= 1.12D-14 1.96D-09 XBig12= 1.67D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 51 vectors. Isotropic polarizability for W= 0.000000 135.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.23817 -10.23801 -10.23748 -10.23732 -10.20447 Alpha occ. eigenvalues -- -10.20446 -10.20446 -10.20445 -10.20198 -10.20198 Alpha occ. eigenvalues -- -10.20197 -10.20197 -0.90628 -0.78811 -0.77783 Alpha occ. eigenvalues -- -0.76495 -0.75520 -0.69754 -0.67207 -0.62247 Alpha occ. eigenvalues -- -0.61130 -0.53823 -0.52957 -0.51859 -0.51830 Alpha occ. eigenvalues -- -0.45854 -0.45319 -0.41313 -0.39313 -0.33230 Alpha occ. eigenvalues -- -0.31691 -0.30459 -0.29610 -0.29365 -0.28251 Alpha occ. eigenvalues -- -0.26525 -0.26066 -0.18710 Alpha virt. eigenvalues -- -0.10516 -0.03021 -0.00539 0.02889 0.03193 Alpha virt. eigenvalues -- 0.06516 0.06565 0.10565 0.11411 0.11447 Alpha virt. eigenvalues -- 0.11639 0.11702 0.13203 0.22633 0.23543 Alpha virt. eigenvalues -- 0.24515 0.26604 0.30377 0.32426 0.39677 Alpha virt. eigenvalues -- 0.39710 0.40874 0.42272 0.42322 0.43377 Alpha virt. eigenvalues -- 0.43859 0.47034 0.47574 0.48734 0.49728 Alpha virt. eigenvalues -- 0.52070 0.52579 0.54269 0.54346 0.57020 Alpha virt. eigenvalues -- 0.57275 0.58257 0.58548 0.62071 0.63247 Alpha virt. eigenvalues -- 0.64154 0.68435 0.71510 0.72002 0.72493 Alpha virt. eigenvalues -- 0.72629 0.73103 0.74418 0.74558 0.76809 Alpha virt. eigenvalues -- 0.77736 0.80766 0.81734 0.83843 0.89863 Alpha virt. eigenvalues -- 0.92183 0.94363 0.94560 0.94624 1.00011 Alpha virt. eigenvalues -- 1.04818 1.06435 1.13853 1.13867 1.15705 Alpha virt. eigenvalues -- 1.18034 1.18577 1.19183 1.21838 1.23500 Alpha virt. eigenvalues -- 1.29379 1.31711 1.33057 1.35325 1.47632 Alpha virt. eigenvalues -- 1.48702 1.49591 1.50890 1.52306 1.52775 Alpha virt. eigenvalues -- 1.53364 1.53846 1.55127 1.55572 1.55730 Alpha virt. eigenvalues -- 1.55955 1.56756 1.61724 1.62045 1.62618 Alpha virt. eigenvalues -- 1.71367 1.74732 1.76556 1.77032 1.81331 Alpha virt. eigenvalues -- 1.88865 1.88918 1.89925 1.90172 1.91485 Alpha virt. eigenvalues -- 1.91609 1.92458 1.93700 1.93770 1.96820 Alpha virt. eigenvalues -- 1.98659 2.01518 2.04645 2.04865 2.08181 Alpha virt. eigenvalues -- 2.11538 2.11664 2.17171 2.21873 2.23896 Alpha virt. eigenvalues -- 2.28719 2.32971 2.38735 2.42501 2.44400 Alpha virt. eigenvalues -- 2.46194 2.51922 2.63528 2.63893 2.68777 Alpha virt. eigenvalues -- 2.70631 2.73108 2.82320 2.92865 2.98642 Alpha virt. eigenvalues -- 3.00207 3.04933 3.04961 3.30524 3.37546 Alpha virt. eigenvalues -- 3.37812 3.42633 3.59566 3.94945 4.11597 Alpha virt. eigenvalues -- 4.13491 4.17492 4.19486 4.25937 4.27606 Alpha virt. eigenvalues -- 4.42820 4.54307 4.77105 4.85661 5.41863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.530551 0.323907 0.235845 0.062311 -0.148580 -0.011569 2 C 0.323907 6.530543 0.062184 0.235835 0.093699 0.004360 3 C 0.235845 0.062184 6.530693 0.324057 -0.219772 -0.020890 4 C 0.062311 0.235835 0.324057 6.531249 -0.202214 -0.686255 5 C -0.148580 0.093699 -0.219772 -0.202214 5.342588 0.593576 6 C -0.011569 0.004360 -0.020890 -0.686255 0.593576 6.690950 7 H 0.000032 -0.000005 0.000064 0.005794 0.049387 0.321249 8 C 0.093616 -0.148744 -0.201579 -0.219526 -0.064532 -0.005995 9 C 0.004356 -0.011591 -0.685873 -0.020859 -0.005993 -0.000444 10 H -0.000005 0.000032 0.005793 0.000064 0.000014 0.000001 11 C -0.219505 -0.201613 -0.148695 0.093599 0.001703 0.000029 12 C -0.020861 -0.685814 -0.011585 0.004355 0.000029 0.000000 13 H 0.000064 0.005793 0.000032 -0.000005 -0.000000 0.000000 14 C -0.201793 -0.219521 0.093672 -0.148568 -0.056609 -0.004993 15 C -0.685868 -0.020835 0.004358 -0.011575 -0.004993 -0.000470 16 H 0.005794 0.000064 -0.000005 0.000032 0.000009 0.000001 7 8 9 10 11 12 1 C 0.000032 0.093616 0.004356 -0.000005 -0.219505 -0.020861 2 C -0.000005 -0.148744 -0.011591 0.000032 -0.201613 -0.685814 3 C 0.000064 -0.201579 -0.685873 0.005793 -0.148695 -0.011585 4 C 0.005794 -0.219526 -0.020859 0.000064 0.093599 0.004355 5 C 0.049387 -0.064532 -0.005993 0.000014 0.001703 0.000029 6 C 0.321249 -0.005995 -0.000444 0.000001 0.000029 0.000000 7 H 0.397298 0.000014 0.000001 0.000000 -0.000000 0.000000 8 C 0.000014 5.342050 0.593689 0.049376 -0.056624 -0.004998 9 C 0.000001 0.593689 6.690231 0.321244 -0.004999 -0.000471 10 H 0.000000 0.049376 0.321244 0.397329 0.000009 0.000001 11 C -0.000000 -0.056624 -0.004999 0.000009 5.341894 0.593718 12 C 0.000000 -0.004998 -0.000471 0.000001 0.593718 6.690140 13 H 0.000000 0.000009 0.000001 0.000000 0.049377 0.321245 14 C 0.000009 0.001704 0.000029 -0.000000 -0.064497 -0.005992 15 C 0.000001 0.000029 0.000000 0.000000 -0.005988 -0.000444 16 H 0.000000 -0.000000 0.000000 0.000000 0.000014 0.000001 13 14 15 16 1 C 0.000064 -0.201793 -0.685868 0.005794 2 C 0.005793 -0.219521 -0.020835 0.000064 3 C 0.000032 0.093672 0.004358 -0.000005 4 C -0.000005 -0.148568 -0.011575 0.000032 5 C -0.000000 -0.056609 -0.004993 0.000009 6 C 0.000000 -0.004993 -0.000470 0.000001 7 H 0.000000 0.000009 0.000001 0.000000 8 C 0.000009 0.001704 0.000029 -0.000000 9 C 0.000001 0.000029 0.000000 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 11 C 0.049377 -0.064497 -0.005988 0.000014 12 C 0.321245 -0.005992 -0.000444 0.000001 13 H 0.397325 0.000014 0.000001 0.000000 14 C 0.000014 5.342134 0.593751 0.049373 15 C 0.000001 0.593751 6.690061 0.321247 16 H 0.000000 0.049373 0.321247 0.397319 Mulliken charges: 1 1 C 0.031704 2 C 0.031705 3 C 0.031700 4 C 0.031704 5 C 0.621690 6 C -0.879551 7 H 0.226157 8 C 0.621511 9 C -0.879322 10 H 0.226141 11 C 0.621580 12 C -0.879326 13 H 0.226144 14 C 0.621286 15 C -0.879275 16 H 0.226151 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031704 2 C 0.031705 3 C 0.031700 4 C 0.031704 5 C 0.621690 6 C -0.653394 8 C 0.621511 9 C -0.653181 11 C 0.621580 12 C -0.653181 14 C 0.621286 15 C -0.653124 APT charges: 1 1 C 0.099242 2 C 0.099683 3 C 0.099690 4 C 0.099253 5 C -0.006918 6 C -0.327757 7 H 0.235204 8 C -0.006987 9 C -0.327640 10 H 0.235168 11 C -0.006987 12 C -0.327657 13 H 0.235170 14 C -0.006925 15 C -0.327741 16 H 0.235204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.099242 2 C 0.099683 3 C 0.099690 4 C 0.099253 5 C -0.006918 6 C -0.092553 8 C -0.006987 9 C -0.092472 11 C -0.006987 12 C -0.092488 14 C -0.006925 15 C -0.092537 Electronic spatial extent (au): = 2179.2616 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0000 Z= -0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5234 YY= -50.9190 ZZ= -69.0439 XY= -1.4271 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3054 YY= 5.9098 ZZ= -12.2152 XY= -1.4271 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0087 YYY= -0.0076 ZZZ= -0.0000 XYY= 0.0097 XXY= 0.0053 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.3259 YYYY= -876.5986 ZZZZ= -70.7039 XXXY= 34.6748 XXXZ= -0.0000 YYYX= -68.1638 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -532.9520 XXZZ= -282.6273 YYZZ= -282.8945 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.9946 N-N= 4.920814877099D+02 E-N=-2.047958115097D+03 KE= 4.548550236328D+02 Symmetry A' KE= 4.413652038079D+02 Symmetry A" KE= 1.348981982488D+01 Exact polarizability: 188.776 -32.109 179.870 0.000 0.000 37.326 Approx polarizability: 360.792-112.609 329.566 0.000 0.000 54.769 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7676 -1.5490 -0.5491 0.0002 0.0004 0.0007 Low frequencies --- 66.5072 91.7327 93.4870 Diagonal vibrational polarizability: 11.0462641 10.7586426 33.5319602 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 -- 66.5072 91.7327 93.4870 Red. masses -- 4.8303 4.6345 4.9040 Frc consts -- 0.0126 0.0230 0.0253 IR Inten -- 0.0000 0.0000 4.9185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.22 2 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.22 3 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.22 4 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.22 5 6 0.00 0.00 -0.13 -0.00 0.10 -0.00 0.00 0.00 0.02 6 6 0.00 -0.00 -0.27 -0.01 0.27 0.00 0.00 0.00 -0.20 7 1 0.00 -0.00 -0.40 -0.01 0.41 0.00 -0.00 0.00 -0.40 8 6 -0.00 0.00 0.13 0.10 0.01 -0.00 0.00 -0.00 0.02 9 6 0.00 0.00 0.27 0.27 0.03 0.00 0.00 -0.00 -0.20 10 1 -0.00 0.00 0.40 0.41 0.05 0.00 0.00 -0.00 -0.40 11 6 0.00 -0.00 -0.13 0.00 -0.10 -0.00 0.00 -0.00 0.02 12 6 0.00 -0.00 -0.27 0.01 -0.27 0.00 0.00 -0.00 -0.20 13 1 0.00 -0.00 -0.40 0.01 -0.41 0.00 0.00 -0.00 -0.40 14 6 0.00 0.00 0.13 -0.10 -0.01 -0.00 -0.00 -0.00 0.02 15 6 -0.00 0.00 0.27 -0.27 -0.03 0.00 -0.00 -0.00 -0.20 16 1 -0.00 0.00 0.40 -0.41 -0.05 0.00 -0.00 -0.00 -0.40 4 5 6 A' A' A" Frequencies -- 102.7134 111.6139 216.8333 Red. masses -- 4.7046 4.5691 5.2196 Frc consts -- 0.0292 0.0335 0.1446 IR Inten -- 2.1872 0.2683 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.00 -0.07 -0.08 -0.00 -0.00 0.00 -0.24 2 6 0.08 -0.05 -0.00 -0.07 -0.08 -0.00 -0.00 0.00 -0.24 3 6 0.07 -0.07 -0.00 -0.07 -0.08 -0.00 0.00 0.00 0.24 4 6 0.08 -0.05 -0.00 -0.07 -0.08 -0.00 0.00 -0.00 0.24 5 6 0.08 0.05 -0.00 -0.08 0.03 -0.00 0.00 -0.00 0.14 6 6 0.08 0.24 0.00 -0.08 0.24 -0.00 0.00 0.00 -0.13 7 1 0.07 0.40 0.00 -0.09 0.40 0.00 0.00 0.00 -0.39 8 6 -0.04 -0.08 0.00 0.04 -0.08 0.00 0.00 0.00 0.14 9 6 -0.23 -0.11 0.00 0.24 -0.05 0.00 -0.00 -0.00 -0.13 10 1 -0.39 -0.13 0.00 0.41 -0.03 0.00 -0.00 -0.00 -0.39 11 6 0.08 0.05 -0.00 -0.08 0.03 -0.00 -0.00 0.00 -0.14 12 6 0.08 0.24 0.00 -0.08 0.24 0.00 0.00 -0.00 0.13 13 1 0.07 0.40 0.00 -0.09 0.40 0.00 0.00 -0.00 0.39 14 6 -0.04 -0.08 0.00 0.04 -0.08 0.00 -0.00 0.00 -0.14 15 6 -0.23 -0.11 0.00 0.24 -0.05 0.00 0.00 0.00 0.13 16 1 -0.39 -0.13 0.00 0.41 -0.03 0.00 0.00 0.00 0.39 7 8 9 A' A" A" Frequencies -- 257.7076 268.3527 377.2591 Red. masses -- 4.9965 4.7846 2.6231 Frc consts -- 0.1955 0.2030 0.2200 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.00 0.00 -0.00 0.20 -0.00 -0.00 0.16 2 6 -0.03 0.16 -0.00 0.00 -0.00 -0.20 0.00 0.00 -0.16 3 6 0.17 -0.01 -0.00 -0.00 0.00 -0.20 -0.00 -0.00 0.16 4 6 0.03 -0.16 -0.00 -0.00 0.00 0.20 0.00 0.00 -0.16 5 6 0.04 -0.20 0.00 -0.00 0.00 0.17 0.00 0.00 -0.10 6 6 0.03 0.14 -0.00 -0.00 -0.00 -0.12 0.00 -0.00 -0.00 7 1 0.03 0.40 0.00 -0.00 -0.00 -0.41 0.00 -0.00 0.46 8 6 0.20 -0.01 -0.00 -0.00 0.00 -0.17 -0.00 -0.00 0.10 9 6 -0.14 -0.05 0.00 0.00 0.00 0.12 0.00 -0.00 0.00 10 1 -0.39 -0.08 0.00 0.00 0.00 0.41 0.00 -0.00 -0.46 11 6 -0.04 0.20 -0.00 0.00 -0.00 -0.17 -0.00 0.00 -0.10 12 6 -0.03 -0.14 0.00 0.00 0.00 0.12 -0.00 -0.00 -0.00 13 1 -0.03 -0.40 0.00 0.00 0.00 0.41 -0.00 -0.00 0.46 14 6 -0.20 0.01 0.00 0.00 -0.00 0.17 -0.00 -0.00 0.10 15 6 0.14 0.05 -0.00 -0.00 -0.00 -0.12 0.00 -0.00 0.00 16 1 0.39 0.08 -0.00 -0.00 -0.00 -0.40 -0.00 -0.00 -0.46 10 11 12 A' A' A' Frequencies -- 418.0725 454.2763 458.6271 Red. masses -- 6.2723 8.2423 6.1604 Frc consts -- 0.6459 1.0022 0.7634 IR Inten -- 1.1681 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.00 0.00 -0.16 0.00 0.05 0.04 -0.00 2 6 0.07 0.08 0.00 0.16 0.02 -0.00 0.03 0.05 0.00 3 6 -0.07 -0.08 -0.00 -0.00 0.16 0.00 -0.05 -0.04 -0.00 4 6 0.07 0.09 0.00 -0.16 -0.02 -0.00 -0.03 -0.05 0.00 5 6 0.08 0.30 0.00 -0.25 -0.08 -0.00 -0.05 -0.32 0.00 6 6 0.09 -0.07 0.00 -0.27 0.01 0.00 -0.06 0.07 -0.00 7 1 0.10 -0.35 -0.00 -0.28 0.09 0.00 -0.07 0.36 -0.00 8 6 -0.28 -0.11 -0.00 0.04 0.25 0.00 -0.31 -0.09 0.00 9 6 0.08 -0.08 -0.00 -0.05 0.27 0.00 0.07 -0.05 -0.00 10 1 0.36 -0.05 0.00 -0.13 0.26 -0.00 0.36 -0.02 -0.00 11 6 0.07 0.30 0.00 0.25 0.08 0.00 0.05 0.32 0.00 12 6 0.09 -0.07 0.00 0.27 -0.01 -0.00 0.06 -0.07 0.00 13 1 0.10 -0.35 -0.00 0.28 -0.09 0.00 0.07 -0.36 0.00 14 6 -0.28 -0.12 -0.00 -0.04 -0.25 0.00 0.31 0.09 -0.00 15 6 0.08 -0.08 -0.00 0.05 -0.27 0.00 -0.07 0.05 0.00 16 1 0.36 -0.05 0.00 0.13 -0.26 -0.00 -0.36 0.02 0.00 13 14 15 A" A' A" Frequencies -- 479.1781 482.4307 517.3593 Red. masses -- 4.9966 6.2337 4.5364 Frc consts -- 0.6760 0.8548 0.7154 IR Inten -- 0.0001 22.5835 7.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.01 -0.04 -0.00 -0.00 -0.00 -0.14 2 6 0.00 -0.00 0.06 -0.05 0.01 0.00 0.00 0.00 -0.14 3 6 -0.00 0.00 -0.06 0.01 -0.04 -0.00 -0.00 0.00 -0.14 4 6 0.00 -0.00 0.06 -0.05 0.01 0.00 0.00 0.00 -0.14 5 6 0.00 -0.00 -0.24 -0.10 0.31 0.00 0.00 -0.00 0.24 6 6 0.00 0.00 0.17 -0.10 -0.07 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 -0.40 -0.09 -0.35 -0.00 0.00 -0.00 -0.42 8 6 -0.00 0.00 0.24 0.32 -0.05 0.00 -0.00 0.00 0.24 9 6 0.00 0.00 -0.17 -0.05 -0.11 -0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.40 -0.33 -0.14 0.00 -0.00 0.00 -0.41 11 6 0.00 -0.00 -0.24 -0.10 0.31 -0.00 -0.00 -0.00 0.24 12 6 0.00 0.00 0.17 -0.10 -0.07 0.00 -0.00 -0.00 -0.06 13 1 0.00 0.00 -0.40 -0.09 -0.35 -0.00 -0.00 0.00 -0.41 14 6 -0.00 -0.00 0.24 0.32 -0.05 0.00 -0.00 -0.00 0.24 15 6 0.00 -0.00 -0.17 -0.05 -0.11 -0.00 0.00 -0.00 -0.06 16 1 0.00 0.00 0.40 -0.33 -0.14 0.00 -0.00 -0.00 -0.42 16 17 18 A' A" A" Frequencies -- 519.7615 523.0817 545.0493 Red. masses -- 8.0499 1.4098 1.5394 Frc consts -- 1.2813 0.2273 0.2694 IR Inten -- 0.0000 0.0010 0.0793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 2 6 -0.10 -0.05 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 3 6 0.04 0.11 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 4 6 0.10 0.05 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 5 6 0.25 -0.10 0.00 -0.00 0.00 0.05 0.00 0.00 0.06 6 6 0.28 0.03 -0.00 -0.00 -0.00 -0.08 0.00 -0.00 -0.09 7 1 0.28 0.11 0.00 -0.00 -0.00 0.49 0.00 -0.00 0.50 8 6 -0.13 0.23 -0.00 0.00 -0.00 -0.05 0.00 0.00 0.06 9 6 -0.01 0.28 0.00 0.00 -0.00 0.08 -0.00 0.00 -0.09 10 1 0.06 0.29 -0.00 -0.00 -0.00 -0.49 0.00 0.00 0.50 11 6 -0.25 0.09 -0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.06 12 6 -0.28 -0.03 0.00 0.00 0.00 0.08 -0.00 -0.00 0.09 13 1 -0.28 -0.10 -0.00 0.00 0.00 -0.49 -0.00 0.00 -0.48 14 6 0.13 -0.23 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.06 15 6 0.01 -0.28 -0.00 -0.00 0.00 -0.08 0.00 -0.00 0.09 16 1 -0.06 -0.29 0.00 0.00 0.00 0.49 -0.00 -0.00 -0.48 19 20 21 A" A" A' Frequencies -- 546.6286 570.7880 624.4261 Red. masses -- 1.4089 4.1019 1.2878 Frc consts -- 0.2480 0.7874 0.2958 IR Inten -- 195.3345 0.0001 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 0.18 0.00 0.00 -0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.18 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 0.00 0.00 -0.18 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.00 0.00 0.00 5 6 -0.00 -0.00 0.05 -0.00 -0.00 0.19 0.00 0.03 -0.00 6 6 -0.00 0.00 -0.08 -0.00 0.00 -0.03 0.00 -0.07 -0.00 7 1 -0.00 0.00 0.48 -0.00 -0.00 -0.42 -0.01 0.50 0.00 8 6 -0.00 -0.00 0.05 -0.00 0.00 0.19 -0.03 -0.00 0.00 9 6 0.00 -0.00 -0.08 0.00 0.00 -0.03 0.07 0.01 0.00 10 1 -0.00 -0.00 0.48 -0.00 -0.00 -0.42 -0.49 -0.06 -0.00 11 6 0.00 -0.00 0.05 0.00 -0.00 -0.19 -0.00 -0.03 -0.00 12 6 0.00 0.00 -0.08 0.00 -0.00 0.03 -0.00 0.07 -0.00 13 1 0.00 0.00 0.50 0.00 0.00 0.42 0.01 -0.49 0.00 14 6 -0.00 0.00 0.05 -0.00 -0.00 -0.19 0.03 0.00 -0.00 15 6 0.00 0.00 -0.08 0.00 0.00 0.03 -0.07 -0.01 0.00 16 1 -0.00 0.00 0.50 -0.00 -0.00 0.43 0.49 0.06 -0.00 22 23 24 A" A' A' Frequencies -- 627.8306 629.5361 629.9761 Red. masses -- 2.2034 1.2926 1.2881 Frc consts -- 0.5117 0.3018 0.3012 IR Inten -- 0.0001 76.7177 76.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.15 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.15 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.05 -0.00 0.03 0.00 -0.00 0.03 -0.00 6 6 0.00 0.00 -0.04 0.00 -0.07 0.00 0.00 -0.08 -0.00 7 1 0.00 -0.00 0.47 -0.01 0.48 -0.00 -0.01 0.51 0.00 8 6 0.00 0.00 0.05 0.03 0.00 0.00 -0.03 -0.00 -0.00 9 6 -0.00 -0.00 0.04 -0.08 -0.01 -0.00 0.07 0.01 0.00 10 1 0.00 0.00 -0.47 0.51 0.06 0.00 -0.47 -0.05 -0.00 11 6 -0.00 0.00 -0.06 -0.00 0.03 0.00 -0.00 0.03 -0.00 12 6 -0.00 -0.00 -0.04 0.00 -0.07 0.00 0.00 -0.07 -0.00 13 1 -0.00 0.00 0.47 -0.01 0.48 -0.00 -0.01 0.50 0.00 14 6 0.00 0.00 0.05 0.03 0.00 -0.00 -0.03 -0.00 0.00 15 6 -0.00 -0.00 0.04 -0.07 -0.01 -0.00 0.07 0.01 0.00 16 1 0.00 0.00 -0.47 0.50 0.06 0.00 -0.49 -0.05 -0.00 25 26 27 A' A" A' Frequencies -- 632.8055 652.6098 780.1223 Red. masses -- 1.2862 6.1944 9.7373 Frc consts -- 0.3035 1.5544 3.4915 IR Inten -- 0.0206 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.27 0.37 0.04 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.27 0.02 -0.37 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.27 -0.37 -0.04 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.27 -0.02 0.37 -0.00 5 6 -0.00 -0.03 -0.00 0.00 0.00 0.22 0.03 -0.24 0.00 6 6 -0.00 0.07 -0.00 -0.00 -0.00 -0.03 0.03 0.03 0.00 7 1 0.01 -0.48 0.00 -0.00 0.00 -0.36 0.03 0.23 -0.00 8 6 -0.03 -0.00 -0.00 0.00 0.00 -0.22 0.24 0.00 0.00 9 6 0.07 0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.03 0.00 10 1 -0.49 -0.06 -0.00 0.00 0.00 0.36 -0.22 -0.06 0.00 11 6 0.00 0.03 -0.00 0.00 -0.00 -0.22 -0.03 0.24 -0.00 12 6 0.00 -0.08 -0.00 -0.00 0.00 0.03 -0.03 -0.03 -0.00 13 1 -0.01 0.50 0.00 0.00 -0.00 0.36 -0.03 -0.23 0.00 14 6 0.03 0.00 0.00 0.00 0.00 0.22 -0.24 -0.00 0.00 15 6 -0.07 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.03 -0.00 16 1 0.49 0.06 -0.00 0.00 0.00 -0.36 0.22 0.06 0.00 28 29 30 A' A' A' Frequencies -- 840.5579 888.6663 1173.1882 Red. masses -- 9.6976 9.1246 10.1319 Frc consts -- 4.0369 4.2456 8.2163 IR Inten -- 0.0016 32.2711 23.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 -0.00 0.27 0.18 0.00 0.17 0.43 0.00 2 6 0.06 -0.37 -0.00 0.14 0.29 -0.00 -0.34 -0.07 0.00 3 6 0.37 -0.01 -0.00 0.27 0.18 0.00 0.02 0.35 -0.00 4 6 0.06 -0.37 0.00 0.14 0.29 0.00 -0.40 -0.23 -0.00 5 6 -0.11 0.15 -0.00 -0.14 -0.10 -0.00 0.09 0.05 0.00 6 6 -0.16 -0.02 -0.00 -0.22 0.01 -0.00 0.20 -0.00 0.00 7 1 -0.16 -0.16 0.00 -0.24 0.09 0.00 0.23 -0.03 -0.00 8 6 -0.16 0.09 0.00 -0.08 -0.16 -0.00 -0.02 -0.08 0.00 9 6 0.00 0.16 -0.00 0.04 -0.22 -0.00 0.02 -0.15 0.00 10 1 0.13 0.19 -0.00 0.12 -0.23 -0.00 0.04 -0.18 0.00 11 6 -0.11 0.15 0.00 -0.14 -0.10 0.00 0.08 0.04 -0.00 12 6 -0.16 -0.02 0.00 -0.22 0.01 -0.00 0.15 -0.00 0.00 13 1 -0.17 -0.16 -0.00 -0.24 0.09 -0.00 0.18 -0.01 0.00 14 6 -0.16 0.09 0.00 -0.08 -0.16 -0.00 -0.04 -0.10 0.00 15 6 0.00 0.16 -0.00 0.04 -0.22 -0.00 0.03 -0.19 -0.00 16 1 0.13 0.18 -0.00 0.12 -0.23 0.00 0.06 -0.22 -0.00 31 32 33 A' A' A' Frequencies -- 1175.4243 1286.8980 1653.3487 Red. masses -- 11.0783 10.0448 11.2787 Frc consts -- 9.0181 9.8012 18.1651 IR Inten -- 0.8552 0.0001 1.3715 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.13 0.00 0.02 -0.41 -0.00 -0.32 0.35 0.00 2 6 0.22 0.46 -0.00 0.41 0.03 0.00 0.39 -0.27 -0.00 3 6 -0.42 -0.28 0.00 -0.02 0.41 0.00 -0.32 0.35 0.00 4 6 -0.07 -0.40 0.00 -0.41 -0.03 -0.00 0.39 -0.27 0.00 5 6 0.02 0.04 0.00 0.05 0.01 0.00 -0.00 0.03 -0.00 6 6 0.08 -0.00 -0.00 0.18 0.00 0.00 -0.09 -0.01 -0.00 7 1 0.09 -0.05 0.00 0.21 0.00 -0.00 -0.13 -0.03 0.00 8 6 0.05 0.06 -0.00 0.00 -0.05 -0.00 0.03 -0.00 -0.00 9 6 -0.03 0.14 -0.00 0.02 -0.17 -0.00 0.01 -0.09 -0.00 10 1 -0.08 0.16 -0.00 0.03 -0.21 0.00 -0.01 -0.13 0.00 11 6 -0.05 -0.06 -0.00 -0.05 -0.01 -0.00 -0.00 0.03 -0.00 12 6 -0.14 0.01 0.00 -0.18 -0.00 0.00 -0.09 -0.01 0.00 13 1 -0.17 0.06 0.00 -0.21 -0.00 0.00 -0.12 -0.03 -0.00 14 6 -0.04 -0.02 -0.00 -0.00 0.05 0.00 0.03 -0.00 -0.00 15 6 0.02 -0.07 -0.00 -0.02 0.17 -0.00 0.01 -0.09 0.00 16 1 0.06 -0.08 0.00 -0.03 0.21 0.00 -0.01 -0.13 0.00 34 35 36 A' A' A' Frequencies -- 1662.7066 2182.4365 2191.3273 Red. masses -- 10.9806 6.3883 6.3409 Frc consts -- 17.8857 17.9273 17.9398 IR Inten -- 0.0000 1.7846 0.0232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.40 0.00 0.00 -0.06 0.00 0.01 -0.05 0.00 2 6 0.43 -0.18 -0.00 -0.06 -0.00 0.00 0.04 -0.01 -0.00 3 6 0.23 -0.40 0.00 0.00 -0.06 0.00 0.02 -0.04 -0.00 4 6 -0.43 0.18 -0.00 -0.06 -0.00 0.00 0.05 -0.01 -0.00 5 6 -0.00 -0.01 -0.00 0.28 0.01 -0.00 -0.30 -0.01 -0.00 6 6 0.11 0.00 0.00 -0.20 -0.00 -0.00 0.21 0.00 -0.00 7 1 0.15 0.02 -0.00 -0.36 -0.01 0.00 0.38 0.01 -0.00 8 6 -0.01 -0.00 0.00 -0.03 0.28 -0.00 -0.03 0.26 0.00 9 6 -0.01 0.11 0.00 0.02 -0.19 -0.00 0.02 -0.18 -0.00 10 1 -0.01 0.15 -0.00 0.04 -0.35 0.00 0.04 -0.33 0.00 11 6 0.00 0.01 0.00 0.28 0.01 -0.00 -0.26 -0.01 0.00 12 6 -0.11 -0.00 -0.00 -0.20 -0.00 -0.00 0.18 0.00 -0.00 13 1 -0.15 -0.02 -0.00 -0.36 -0.01 0.00 0.33 0.01 -0.00 14 6 0.01 0.00 0.00 -0.03 0.28 0.00 -0.03 0.31 0.00 15 6 0.01 -0.11 -0.00 0.02 -0.20 -0.00 0.02 -0.21 -0.00 16 1 0.01 -0.15 0.00 0.04 -0.35 0.00 0.05 -0.39 0.00 37 38 39 A' A' A' Frequencies -- 2191.7579 2209.8403 3492.0254 Red. masses -- 6.4299 6.3739 1.1512 Frc consts -- 18.1986 18.3390 8.2712 IR Inten -- 0.0002 0.0000 162.8117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.00 -0.01 0.06 -0.00 -0.00 0.00 0.00 2 6 -0.07 -0.01 0.00 -0.06 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.07 -0.00 0.01 -0.06 0.00 -0.00 -0.00 0.00 4 6 0.06 0.01 -0.00 0.06 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.26 -0.01 0.00 -0.28 -0.01 0.00 0.01 0.00 -0.00 6 6 0.18 0.00 0.00 0.19 0.00 0.00 -0.03 -0.00 -0.00 7 1 0.33 0.01 -0.00 0.36 0.01 -0.00 0.30 0.01 0.00 8 6 0.03 -0.30 0.00 -0.03 0.28 0.00 -0.00 0.02 -0.00 9 6 -0.02 0.21 0.00 0.02 -0.19 -0.00 0.01 -0.07 -0.00 10 1 -0.05 0.38 -0.00 0.04 -0.36 0.00 -0.07 0.62 0.00 11 6 0.31 0.01 -0.00 0.28 0.01 -0.00 0.01 0.00 -0.00 12 6 -0.21 -0.00 -0.00 -0.19 -0.00 -0.00 -0.04 -0.00 0.00 13 1 -0.39 -0.01 0.00 -0.36 -0.01 0.00 0.37 0.01 -0.00 14 6 -0.03 0.26 0.00 0.03 -0.28 -0.00 -0.00 0.02 0.00 15 6 0.02 -0.18 -0.00 -0.02 0.19 0.00 0.01 -0.07 -0.00 16 1 0.04 -0.32 0.00 -0.04 0.36 -0.00 -0.07 0.60 0.00 40 41 42 A' A' A' Frequencies -- 3492.1316 3492.4233 3493.1461 Red. masses -- 1.1518 1.1527 1.1519 Frc consts -- 8.2758 8.2839 8.2811 IR Inten -- 221.1740 6.5315 0.5783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.01 0.00 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 6 6 -0.06 -0.00 -0.00 -0.06 -0.00 -0.00 -0.06 -0.00 -0.00 7 1 0.50 0.01 0.00 0.58 0.02 0.00 0.56 0.01 0.00 8 6 0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 9 6 -0.00 0.03 -0.00 -0.01 0.06 0.00 0.01 -0.05 -0.00 10 1 0.03 -0.27 -0.00 0.06 -0.54 -0.00 -0.05 0.47 0.00 11 6 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 12 6 -0.08 -0.00 0.00 0.04 0.00 -0.00 0.05 0.00 -0.00 13 1 0.71 0.02 -0.00 -0.34 -0.01 0.00 -0.48 -0.01 0.00 14 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 15 6 -0.01 0.04 0.00 0.01 -0.05 -0.00 -0.01 0.05 -0.00 16 1 0.04 -0.40 -0.00 -0.05 0.48 0.00 0.05 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 148.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1888.468133 1902.357673 3790.825806 X 0.658186 0.752855 0.000000 Y 0.752855 -0.658186 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04586 0.04553 0.02285 Rotational constants (GHZ): 0.95566 0.94869 0.47608 Zero-point vibrational energy 257823.0 (Joules/Mol) 61.62118 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.69 131.98 134.51 147.78 160.59 (Kelvin) 311.97 370.78 386.10 542.79 601.51 653.60 659.86 689.43 694.11 744.36 747.82 752.60 784.20 786.48 821.24 898.41 903.31 905.76 906.40 910.47 938.96 1122.42 1209.38 1278.59 1687.96 1691.17 1851.56 2378.80 2392.26 3140.04 3152.83 3153.45 3179.47 5024.25 5024.40 5024.82 5025.86 Zero-point correction= 0.098200 (Hartree/Particle) Thermal correction to Energy= 0.110174 Thermal correction to Enthalpy= 0.111118 Thermal correction to Gibbs Free Energy= 0.060436 Sum of electronic and zero-point Energies= -459.192988 Sum of electronic and thermal Energies= -459.181014 Sum of electronic and thermal Enthalpies= -459.180070 Sum of electronic and thermal Free Energies= -459.230752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.135 44.532 106.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.887 Rotational 0.889 2.981 30.988 Vibrational 67.358 38.571 34.793 Vibration 1 0.598 1.970 4.254 Vibration 2 0.602 1.955 3.623 Vibration 3 0.602 1.954 3.586 Vibration 4 0.605 1.947 3.402 Vibration 5 0.607 1.940 3.241 Vibration 6 0.646 1.815 1.985 Vibration 7 0.667 1.750 1.677 Vibration 8 0.673 1.731 1.607 Vibration 9 0.748 1.519 1.050 Vibration 10 0.781 1.431 0.899 Vibration 11 0.813 1.351 0.783 Vibration 12 0.817 1.342 0.770 Vibration 13 0.836 1.296 0.712 Vibration 14 0.839 1.289 0.704 Vibration 15 0.872 1.212 0.616 Vibration 16 0.875 1.206 0.611 Vibration 17 0.878 1.199 0.603 Vibration 18 0.900 1.151 0.555 Vibration 19 0.902 1.147 0.551 Vibration 20 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.158943D-27 -27.798758 -64.009005 Total V=0 0.234361D+18 17.369886 39.995640 Vib (Bot) 0.169959D-41 -41.769655 -96.178185 Vib (Bot) 1 0.310249D+01 0.491711 1.132206 Vib (Bot) 2 0.224067D+01 0.350377 0.806773 Vib (Bot) 3 0.219793D+01 0.342013 0.787515 Vib (Bot) 4 0.199700D+01 0.300378 0.691645 Vib (Bot) 5 0.183437D+01 0.263486 0.606699 Vib (Bot) 6 0.913441D+00 -0.039320 -0.090537 Vib (Bot) 7 0.754536D+00 -0.122320 -0.281652 Vib (Bot) 8 0.720780D+00 -0.142197 -0.327422 Vib (Bot) 9 0.480177D+00 -0.318599 -0.733601 Vib (Bot) 10 0.420615D+00 -0.376116 -0.866038 Vib (Bot) 11 0.376182D+00 -0.424602 -0.977683 Vib (Bot) 12 0.371284D+00 -0.430294 -0.990789 Vib (Bot) 13 0.349273D+00 -0.456834 -1.051900 Vib (Bot) 14 0.345951D+00 -0.460986 -1.061458 Vib (Bot) 15 0.312750D+00 -0.504803 -1.162352 Vib (Bot) 16 0.310621D+00 -0.507769 -1.169182 Vib (Bot) 17 0.307709D+00 -0.511860 -1.178600 Vib (Bot) 18 0.289290D+00 -0.538667 -1.240327 Vib (Bot) 19 0.288019D+00 -0.540578 -1.244727 Vib (Bot) 20 0.269426D+00 -0.569560 -1.311460 Vib (V=0) 0.250604D+04 3.398988 7.826460 Vib (V=0) 1 0.364252D+01 0.561402 1.292677 Vib (V=0) 2 0.279577D+01 0.446502 1.028109 Vib (V=0) 3 0.275408D+01 0.439977 1.013084 Vib (V=0) 4 0.255864D+01 0.408009 0.939476 Vib (V=0) 5 0.240129D+01 0.380444 0.876006 Vib (V=0) 6 0.154133D+01 0.187896 0.432647 Vib (V=0) 7 0.140517D+01 0.147727 0.340155 Vib (V=0) 8 0.137722D+01 0.139005 0.320070 Vib (V=0) 9 0.119323D+01 0.076725 0.176665 Vib (V=0) 10 0.115339D+01 0.061976 0.142704 Vib (V=0) 11 0.112571D+01 0.051426 0.118414 Vib (V=0) 12 0.112278D+01 0.050294 0.115805 Vib (V=0) 13 0.110991D+01 0.045288 0.104280 Vib (V=0) 14 0.110801D+01 0.044546 0.102570 Vib (V=0) 15 0.108976D+01 0.037329 0.085954 Vib (V=0) 16 0.108863D+01 0.036880 0.084920 Vib (V=0) 17 0.108710D+01 0.036269 0.083512 Vib (V=0) 18 0.107766D+01 0.032481 0.074790 Vib (V=0) 19 0.107702D+01 0.032225 0.074200 Vib (V=0) 20 0.106797D+01 0.028559 0.065760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707920D+08 7.849984 18.075257 Rotational 0.132103D+07 6.120913 14.093924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011994 -0.000096030 -0.000000570 2 6 0.000009452 0.000105703 0.000000696 3 6 -0.000024445 -0.000086803 -0.000000622 4 6 0.000006387 0.000091743 0.000000599 5 6 0.000023402 -0.000020879 -0.000000061 6 6 0.000000517 0.000018014 0.000000115 7 1 -0.000008382 -0.000007482 -0.000000073 8 6 -0.000020920 0.000027218 0.000000109 9 6 0.000022075 -0.000028745 -0.000000115 10 1 0.000000752 0.000000815 0.000000007 11 6 -0.000016132 -0.000015182 -0.000000145 12 6 0.000003307 0.000003834 0.000000034 13 1 -0.000000072 -0.000002417 -0.000000015 14 6 0.000010145 -0.000009325 -0.000000028 15 6 -0.000024436 0.000015448 0.000000024 16 1 0.000006356 0.000004088 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105703 RMS 0.000029844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059953 RMS 0.000015428 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 --- 0.00535 0.00902 0.01265 0.01575 0.01747 Eigenvalues --- 0.01839 0.01906 0.02166 0.04051 0.04093 Eigenvalues --- 0.04098 0.04105 0.04168 0.07912 0.08364 Eigenvalues --- 0.08829 0.09013 0.09140 0.09294 0.09423 Eigenvalues --- 0.10633 0.10724 0.11988 0.12133 0.13018 Eigenvalues --- 0.13056 0.22756 0.23172 0.35332 0.40375 Eigenvalues --- 0.41780 0.41782 0.41787 0.41804 0.43724 Eigenvalues --- 0.45202 0.45971 0.54952 1.06055 1.06262 Eigenvalues --- 1.06461 1.06522 Angle between quadratic step and forces= 25.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021925 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.33D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57849 -0.00001 0.00000 -0.00001 -0.00001 2.57848 R2 2.96133 -0.00005 0.00000 -0.00055 -0.00055 2.96078 R3 2.63446 0.00001 0.00000 0.00008 0.00008 2.63455 R4 2.96021 0.00006 0.00000 0.00057 0.00057 2.96078 R5 2.63464 -0.00002 0.00000 -0.00010 -0.00010 2.63455 R6 2.57851 -0.00002 0.00000 -0.00003 -0.00003 2.57848 R7 2.63459 0.00000 0.00000 -0.00005 -0.00005 2.63455 R8 2.63450 -0.00001 0.00000 0.00004 0.00004 2.63455 R9 2.29408 -0.00000 0.00000 -0.00001 -0.00001 2.29407 R10 2.01525 0.00001 0.00000 0.00003 0.00003 2.01528 R11 2.29403 0.00004 0.00000 0.00004 0.00004 2.29407 R12 2.01528 -0.00000 0.00000 0.00000 0.00000 2.01528 R13 2.29406 0.00000 0.00000 0.00001 0.00001 2.29407 R14 2.01528 -0.00000 0.00000 -0.00000 -0.00000 2.01528 R15 2.29406 0.00003 0.00000 0.00002 0.00002 2.29407 R16 2.01528 -0.00000 0.00000 -0.00000 -0.00000 2.01528 A1 1.57058 0.00002 0.00000 0.00022 0.00022 1.57080 A2 2.38138 -0.00002 0.00000 -0.00025 -0.00025 2.38113 A3 2.33123 -0.00000 0.00000 0.00003 0.00003 2.33126 A4 1.57102 -0.00002 0.00000 -0.00023 -0.00023 1.57079 A5 2.38094 0.00002 0.00000 0.00019 0.00019 2.38113 A6 2.33122 0.00001 0.00000 0.00004 0.00004 2.33126 A7 1.57101 -0.00002 0.00000 -0.00021 -0.00021 1.57080 A8 2.33117 0.00001 0.00000 0.00009 0.00009 2.33126 A9 2.38101 0.00001 0.00000 0.00012 0.00012 2.38113 A10 1.57058 0.00002 0.00000 0.00022 0.00022 1.57079 A11 2.33127 -0.00000 0.00000 -0.00001 -0.00001 2.33126 A12 2.38133 -0.00002 0.00000 -0.00020 -0.00020 2.38113 A13 3.11517 -0.00003 0.00000 -0.00030 -0.00030 3.11487 A14 3.15056 0.00000 0.00000 0.00017 0.00017 3.15073 A15 3.16837 -0.00001 0.00000 -0.00005 -0.00005 3.16832 A16 3.13240 0.00000 0.00000 0.00007 0.00007 3.13247 A17 3.16825 0.00000 0.00000 0.00007 0.00007 3.16831 A18 3.13241 0.00000 0.00000 0.00005 0.00005 3.13246 A19 3.16847 -0.00002 0.00000 -0.00015 -0.00015 3.16832 A20 3.13271 -0.00001 0.00000 -0.00024 -0.00024 3.13247 A21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-5.943468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3645 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5671 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3941 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5665 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.3942 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3645 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3942 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R9 R(5,6) 1.214 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0664 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2139 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0664 -DE/DX = 0.0 ! ! R13 R(11,12) 1.214 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0664 -DE/DX = 0.0 ! ! R15 R(14,15) 1.214 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0664 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.9876 -DE/DX = 0.0 ! ! A2 A(2,1,14) 136.4429 -DE/DX = 0.0 ! ! A3 A(4,1,14) 133.5695 -DE/DX = 0.0 ! ! A4 A(1,2,3) 90.0128 -DE/DX = 0.0 ! ! A5 A(1,2,11) 136.4179 -DE/DX = 0.0 ! ! A6 A(3,2,11) 133.5692 -DE/DX = 0.0 ! ! A7 A(2,3,4) 90.012 -DE/DX = 0.0 ! ! A8 A(2,3,8) 133.5664 -DE/DX = 0.0 ! ! A9 A(4,3,8) 136.4216 -DE/DX = 0.0 ! ! A10 A(1,4,3) 89.9875 -DE/DX = 0.0 ! ! A11 A(1,4,5) 133.5721 -DE/DX = 0.0 ! ! A12 A(3,4,5) 136.4404 -DE/DX = 0.0 ! ! A13 L(4,5,6,16,-1) 178.4861 -DE/DX = 0.0 ! ! A14 L(5,6,7,16,-1) 180.5136 -DE/DX = 0.0 ! ! A15 L(3,8,9,7,-1) 181.5344 -DE/DX = 0.0 ! ! A16 L(8,9,10,7,-1) 179.4731 -DE/DX = 0.0 ! ! A17 L(2,11,12,15,-1) 181.5272 -DE/DX = 0.0 ! ! A18 L(11,12,13,16,-1) 179.4739 -DE/DX = 0.0 ! ! A19 L(1,14,15,12,-1) 181.5401 -DE/DX = 0.0 ! ! A20 L(14,15,16,13,-1) 179.4913 -DE/DX = 0.0 ! ! A21 L(4,5,6,16,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(5,6,7,16,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(3,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(8,9,10,7,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(2,11,12,15,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(11,12,13,16,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,14,15,12,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(14,15,16,13,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,1) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.214696D-03 0.545702D-03 0.182027D-02 x -0.170103D-03 -0.432357D-03 -0.144219D-02 y -0.130994D-03 -0.332953D-03 -0.111061D-02 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.135324D+03 0.200529D+02 0.223119D+02 aniso 0.157355D+03 0.233176D+02 0.259443D+02 xx 0.216586D+03 0.320948D+02 0.357103D+02 yx -0.312886D+01 -0.463649D+00 -0.515879D+00 yy 0.152053D+03 0.225320D+02 0.250702D+02 zx 0.522454D+00 0.774198D-01 0.861411D-01 zy 0.715121D+00 0.105970D+00 0.117908D+00 zz 0.373317D+02 0.553198D+01 0.615516D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.35092849 0.45868870 -0.22333621 6 0.66419451 -0.86815003 -2.18741915 6 2.03457255 -2.65933262 -0.26998431 6 1.01995870 -1.33315941 1.69484214 6 1.10933128 -1.44997579 4.32523584 6 1.15035694 -1.50359927 6.61832141 1 1.19736603 -1.56504352 8.63208724 6 3.62648256 -4.74007343 -0.54823021 6 5.00817440 -6.54604398 -0.85150610 1 6.22341127 -8.13444591 -1.09954850 6 0.57488445 -0.75141536 -4.81795890 6 0.53423967 -0.69828972 -7.11104250 1 0.48729687 -0.63693210 -9.12484347 6 -1.94277150 2.53934193 0.05473277 6 -3.32447232 4.34532421 0.35809588 1 -4.53965757 5.93365867 0.60684870 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.214700D-03 0.545713D-03 0.182030D-02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.214700D-03 0.545713D-03 0.182030D-02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.135324D+03 0.200529D+02 0.223119D+02 aniso 0.157355D+03 0.233176D+02 0.259443D+02 xx 0.896723D+02 0.132881D+02 0.147850D+02 yx -0.684209D+02 -0.101389D+02 -0.112811D+02 yy 0.126757D+03 0.187834D+02 0.208993D+02 zx -0.194401D+02 -0.288072D+01 -0.320523D+01 zy 0.254095D+02 0.376531D+01 0.418947D+01 zz 0.189542D+03 0.280873D+02 0.312513D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-47\Freq\RB3LYP\6-31G(d)\C12H4\AVANAARTSEN\09-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H4\\0,1\C,-0.092837693,0.3142423405,0.0017038266\C,1.27002303 79,0.2479563715,0.0054074706\C,1.1943036623,-1.316654104,-0.0047031534 \C,-0.1685982387,-1.2509595028,-0.0084106568\C,-1.2239182823,-2.161885 8508,-0.0173558424\C,-2.163509765,-2.9305487874,-0.0250524889\H,-2.982 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Elapsed time: 0 days 0 hours 10 minutes 43.6 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 15:17:51 2019.