Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10058592/Gau-26131.inp" -scrdir="/rds/general/user/rzepa/home/run/10058592/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 26132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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-G16RevA.03 25-Dec-2016 29-Aug-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.506479.pbs/rwf %NoSave %NoSave %NoSave %NoSave ---------------------------------------------------------------------- # PBEQIDH/def2tzvpp opt freq integral=(acc2e=14,grid=ultrafine) scf=co nver=10 ---------------------------------------------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=9,25=1,27=14,30=1,71=1,74=-79,75=-5/1,2,3; 4//1; 5/5=2,6=10,38=5,87=14/2; 8/6=4,10=1,87=14/1; 9/15=2,16=-3,87=14/6; 10/5=1,87=14/2; 6/7=2,8=2,9=2,10=2,87=14/1; 7/12=2,87=14/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=9,25=1,27=14,30=1,71=1,74=-79,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,87=14/2; 8/6=4,10=1,87=14/1; 9/15=2,16=-3,87=14/6; 10/5=1,87=14/2; 7/12=2,87=14/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,87=14/1; 99//99; ------- c18.mol ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53406 3.01997 0. C -1.34834 3.70454 0. C -3.41412 1.97115 0. C 0. 3.94229 0. C -3.8824 0.68457 0. C 1.34834 3.70454 0. C -3.8824 -0.68457 0. C 2.53406 3.01997 0. C -3.41412 -1.97115 0. C 3.41412 1.97115 0. C -2.53406 -3.01997 0. C 3.8824 0.68457 0. C -1.34834 -3.70454 0. C 3.8824 -0.68457 0. C 0. -3.94229 0. C 3.41412 -1.97115 0. C 1.34834 -3.70454 0. C 2.53406 -3.01997 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3691 estimate D2E/DX2 ! ! R2 R(1,3) 1.3691 estimate D2E/DX2 ! ! R3 R(2,4) 1.3691 estimate D2E/DX2 ! ! R4 R(3,5) 1.3691 estimate D2E/DX2 ! ! R5 R(4,6) 1.3691 estimate D2E/DX2 ! ! R6 R(5,7) 1.3691 estimate D2E/DX2 ! ! R7 R(6,8) 1.3691 estimate D2E/DX2 ! ! R8 R(7,9) 1.3691 estimate D2E/DX2 ! ! R9 R(8,10) 1.3691 estimate D2E/DX2 ! ! R10 R(9,11) 1.3691 estimate D2E/DX2 ! ! R11 R(10,12) 1.3691 estimate D2E/DX2 ! ! R12 R(11,13) 1.3691 estimate D2E/DX2 ! ! R13 R(12,14) 1.3691 estimate D2E/DX2 ! ! R14 R(13,15) 1.3691 estimate D2E/DX2 ! ! R15 R(14,16) 1.3691 estimate D2E/DX2 ! ! R16 R(15,17) 1.3691 estimate D2E/DX2 ! ! R17 R(16,18) 1.3691 estimate D2E/DX2 ! ! R18 R(17,18) 1.3691 estimate D2E/DX2 ! ! A1 A(2,1,3) 160.0 estimate D2E/DX2 ! ! A2 A(1,2,4) 160.0 estimate D2E/DX2 ! ! A3 A(1,3,5) 160.0 estimate D2E/DX2 ! ! A4 A(2,4,6) 160.0 estimate D2E/DX2 ! ! A5 A(3,5,7) 160.0 estimate D2E/DX2 ! ! A6 A(4,6,8) 160.0 estimate D2E/DX2 ! ! A7 A(5,7,9) 160.0 estimate D2E/DX2 ! ! A8 A(6,8,10) 160.0 estimate D2E/DX2 ! ! A9 A(7,9,11) 160.0 estimate D2E/DX2 ! ! A10 A(8,10,12) 160.0 estimate D2E/DX2 ! ! A11 A(9,11,13) 160.0 estimate D2E/DX2 ! ! A12 A(10,12,14) 160.0 estimate D2E/DX2 ! ! A13 A(11,13,15) 160.0 estimate D2E/DX2 ! ! A14 A(12,14,16) 160.0 estimate D2E/DX2 ! ! A15 A(13,15,17) 160.0 estimate D2E/DX2 ! ! A16 A(14,16,18) 160.0 estimate D2E/DX2 ! ! A17 A(15,17,18) 160.0 estimate D2E/DX2 ! ! A18 A(16,18,17) 160.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D4 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,4,6,8) 0.0 estimate D2E/DX2 ! ! D6 D(3,5,7,9) 0.0 estimate D2E/DX2 ! ! D7 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D8 D(5,7,9,11) 0.0 estimate D2E/DX2 ! ! D9 D(6,8,10,12) 0.0 estimate D2E/DX2 ! ! D10 D(7,9,11,13) 0.0 estimate D2E/DX2 ! ! D11 D(8,10,12,14) 0.0 estimate D2E/DX2 ! ! D12 D(9,11,13,15) 0.0 estimate D2E/DX2 ! ! D13 D(10,12,14,16) 0.0 estimate D2E/DX2 ! ! D14 D(11,13,15,17) 0.0 estimate D2E/DX2 ! ! D15 D(12,14,16,18) 0.0 estimate D2E/DX2 ! ! D16 D(13,15,17,18) 0.0 estimate D2E/DX2 ! ! D17 D(14,16,18,17) 0.0 estimate D2E/DX2 ! ! D18 D(15,17,18,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 64 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534056 3.019970 0.000000 2 6 0 -1.348343 3.704541 0.000000 3 6 0 -3.414124 1.971145 0.000000 4 6 0 0.000000 3.942291 0.000000 5 6 0 -3.882398 0.684572 0.000000 6 6 0 1.348343 3.704541 0.000000 7 6 0 -3.882398 -0.684572 0.000000 8 6 0 2.534056 3.019970 0.000000 9 6 0 -3.414124 -1.971145 0.000000 10 6 0 3.414124 1.971145 0.000000 11 6 0 -2.534056 -3.019970 0.000000 12 6 0 3.882398 0.684572 0.000000 13 6 0 -1.348343 -3.704541 0.000000 14 6 0 3.882398 -0.684572 0.000000 15 6 0 0.000000 -3.942291 0.000000 16 6 0 3.414124 -1.971145 0.000000 17 6 0 1.348343 -3.704541 0.000000 18 6 0 2.534056 -3.019970 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369143 0.000000 3 C 1.369143 2.696686 0.000000 4 C 2.696686 1.369143 3.942291 0.000000 5 C 2.696686 3.942291 1.369143 5.068111 0.000000 6 C 3.942291 2.696686 5.068111 1.369143 6.039940 7 C 3.942291 5.068111 2.696686 6.039940 1.369143 8 C 5.068111 3.942291 6.039940 2.696686 6.828248 9 C 5.068111 6.039940 3.942291 6.828248 2.696686 10 C 6.039940 5.068111 6.828248 3.942291 7.409083 11 C 6.039940 6.828248 5.068111 7.409083 3.942291 12 C 6.828248 6.039940 7.409083 5.068111 7.764797 13 C 6.828248 7.409083 6.039940 7.764797 5.068111 14 C 7.409083 6.828248 7.764797 6.039940 7.884581 15 C 7.409083 7.764797 6.828248 7.884581 6.039940 16 C 7.764797 7.409083 7.884581 6.828248 7.764797 17 C 7.764797 7.884581 7.409083 7.764797 6.828248 18 C 7.884581 7.764797 7.764797 7.409083 7.409083 6 7 8 9 10 6 C 0.000000 7 C 6.828248 0.000000 8 C 1.369143 7.409083 0.000000 9 C 7.409083 1.369143 7.764797 0.000000 10 C 2.696686 7.764797 1.369143 7.884581 0.000000 11 C 7.764797 2.696686 7.884581 1.369143 7.764797 12 C 3.942291 7.884581 2.696686 7.764797 1.369143 13 C 7.884581 3.942291 7.764797 2.696686 7.409083 14 C 5.068111 7.764797 3.942291 7.409083 2.696686 15 C 7.764797 5.068111 7.409083 3.942291 6.828248 16 C 6.039940 7.409083 5.068111 6.828248 3.942291 17 C 7.409083 6.039940 6.828248 5.068111 6.039940 18 C 6.828248 6.828248 6.039940 6.039940 5.068111 11 12 13 14 15 11 C 0.000000 12 C 7.409083 0.000000 13 C 1.369143 6.828248 0.000000 14 C 6.828248 1.369143 6.039940 0.000000 15 C 2.696686 6.039940 1.369143 5.068111 0.000000 16 C 6.039940 2.696686 5.068111 1.369143 3.942291 17 C 3.942291 5.068111 2.696686 3.942291 1.369143 18 C 5.068111 3.942291 3.942291 2.696686 2.696686 16 17 18 16 C 0.000000 17 C 2.696686 0.000000 18 C 1.369143 1.369143 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.942291 0.000000 2 6 0 1.348343 3.704541 0.000000 3 6 0 -1.348343 3.704541 0.000000 4 6 0 2.534056 3.019970 0.000000 5 6 0 -2.534056 3.019970 0.000000 6 6 0 3.414124 1.971145 0.000000 7 6 0 -3.414124 1.971145 0.000000 8 6 0 3.882398 0.684572 0.000000 9 6 0 -3.882398 0.684572 0.000000 10 6 0 3.882398 -0.684572 0.000000 11 6 0 -3.882398 -0.684572 0.000000 12 6 0 3.414124 -1.971145 0.000000 13 6 0 -3.414124 -1.971145 0.000000 14 6 0 2.534056 -3.019970 0.000000 15 6 0 -2.534056 -3.019970 0.000000 16 6 0 1.348343 -3.704541 0.000000 17 6 0 -1.348343 -3.704541 0.000000 18 6 0 -0.000000 -3.942291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010899 0.3010899 0.1505449 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.4347006652 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16426 LenP2D= 36855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 4.84D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 1.31D-07 NBFU= 98 90 43 47 43 47 98 91 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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: Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. 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(RPBEQIDH) = -683.253936588 A.U. after 11 cycles NFock= 11 Conv=0.43D-10 -V/T= 2.0121 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.91863383D+02 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 3501988906 words. Actual scratch disk usage= 3211276842 words. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4351368154D+00 E2= -0.1749734992D+00 alpha-beta T2 = 0.1600885817D+01 E2= -0.8165890196D+00 beta-beta T2 = 0.4351368154D+00 E2= -0.1749734992D+00 E2(PBEQIDH) = -0.1166536018D+01 E(PBEQIDH) = -0.68442047260595D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.34D-03 Max=6.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.98D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-05 Max=8.58D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.20D-05 Max=5.53D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.21D-06 Max=3.62D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.65D-08 Max=3.23D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.02D-09 Max=3.41D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.38D-10 Max=3.77D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.04D-10 Max=3.35D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-10 Max=8.10D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.28D-10 Max=3.73D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.22D-11 Max=4.51D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.94271 -10.94265 -10.94265 -10.94247 -10.94247 Alpha occ. eigenvalues -- -10.94218 -10.94218 -10.94181 -10.94181 -10.94141 Alpha occ. eigenvalues -- -10.94141 -10.94104 -10.94104 -10.94073 -10.94073 Alpha occ. eigenvalues -- -10.94054 -10.94054 -10.94047 -1.03978 -1.03159 Alpha occ. eigenvalues -- -1.03159 -1.00752 -1.00752 -0.96898 -0.96898 Alpha occ. eigenvalues -- -0.91835 -0.91835 -0.85914 -0.85914 -0.79739 Alpha occ. eigenvalues -- -0.79739 -0.73966 -0.73966 -0.69620 -0.69620 Alpha occ. eigenvalues -- -0.67955 -0.51089 -0.50992 -0.49742 -0.49742 Alpha occ. eigenvalues -- -0.49690 -0.49690 -0.45736 -0.45736 -0.45669 Alpha occ. eigenvalues -- -0.45669 -0.38919 -0.38919 -0.38692 -0.38692 Alpha occ. eigenvalues -- -0.28579 -0.28579 -0.28239 -0.28239 Alpha virt. eigenvalues -- -0.10934 -0.10934 -0.10907 -0.10907 0.00763 Alpha virt. eigenvalues -- 0.00763 0.02342 0.02342 0.06412 0.07400 Alpha virt. eigenvalues -- 0.07400 0.07412 0.07412 0.08716 0.08716 Alpha virt. eigenvalues -- 0.11944 0.11944 0.12753 0.14747 0.14747 Alpha virt. eigenvalues -- 0.15957 0.15957 0.21656 0.21656 0.23633 Alpha virt. eigenvalues -- 0.23930 0.25144 0.25144 0.25729 0.25729 Alpha virt. eigenvalues -- 0.25734 0.25734 0.28156 0.28156 0.28358 Alpha virt. eigenvalues -- 0.28358 0.31099 0.31365 0.31365 0.31710 Alpha virt. eigenvalues -- 0.31710 0.32127 0.32127 0.32812 0.32812 Alpha virt. eigenvalues -- 0.36924 0.36924 0.37942 0.37942 0.38428 Alpha virt. eigenvalues -- 0.38428 0.38976 0.38976 0.42763 0.42763 Alpha virt. eigenvalues -- 0.43023 0.43023 0.43451 0.43529 0.43529 Alpha virt. eigenvalues -- 0.43703 0.43703 0.48229 0.48229 0.48479 Alpha virt. eigenvalues -- 0.48479 0.49452 0.49452 0.49780 0.51404 Alpha virt. eigenvalues -- 0.51404 0.54439 0.54925 0.54925 0.55529 Alpha virt. eigenvalues -- 0.55529 0.55860 0.55885 0.56999 0.56999 Alpha virt. eigenvalues -- 0.57014 0.57014 0.59239 0.59239 0.59422 Alpha virt. eigenvalues -- 0.59422 0.60503 0.60503 0.61083 0.61083 Alpha virt. eigenvalues -- 0.61530 0.61530 0.62002 0.62002 0.66093 Alpha virt. eigenvalues -- 0.66093 0.66574 0.66574 0.66688 0.66688 Alpha virt. eigenvalues -- 0.68860 0.69065 0.69065 0.73799 0.73799 Alpha virt. eigenvalues -- 0.73971 0.73971 0.74515 0.74515 0.75718 Alpha virt. eigenvalues -- 0.75718 0.76050 0.76050 0.77637 0.81170 Alpha virt. eigenvalues -- 0.81170 0.81604 0.81604 0.81846 0.81846 Alpha virt. eigenvalues -- 0.86211 0.86211 0.87505 0.87505 0.89267 Alpha virt. eigenvalues -- 0.92267 0.94401 0.94401 0.95736 0.95736 Alpha virt. eigenvalues -- 0.96461 0.99302 0.99302 1.01179 1.01179 Alpha virt. eigenvalues -- 1.01534 1.01534 1.07038 1.07038 1.11190 Alpha virt. eigenvalues -- 1.11190 1.13478 1.13478 1.14261 1.17733 Alpha virt. eigenvalues -- 1.17733 1.19513 1.19513 1.26042 1.26042 Alpha virt. eigenvalues -- 1.28329 1.28329 1.34247 1.34247 1.34313 Alpha virt. eigenvalues -- 1.34313 1.37206 1.37206 1.37507 1.37507 Alpha virt. eigenvalues -- 1.42147 1.42839 1.44014 1.44014 1.44578 Alpha virt. eigenvalues -- 1.44578 1.48944 1.48944 1.50235 1.50668 Alpha virt. eigenvalues -- 1.50668 1.51013 1.51359 1.51359 1.51885 Alpha virt. eigenvalues -- 1.51885 1.53083 1.53083 1.53613 1.53613 Alpha virt. eigenvalues -- 1.53922 1.53922 1.54861 1.54861 1.54926 Alpha virt. eigenvalues -- 1.54926 1.57525 1.57525 1.60983 1.60983 Alpha virt. eigenvalues -- 1.61259 1.61259 1.64267 1.64267 1.71694 Alpha virt. eigenvalues -- 1.71694 1.72449 1.72449 1.74773 1.74773 Alpha virt. eigenvalues -- 1.75875 1.75875 1.80228 1.80228 1.80807 Alpha virt. eigenvalues -- 1.80807 1.81343 1.81343 1.81646 1.82496 Alpha virt. eigenvalues -- 1.82496 1.83813 1.84361 1.84361 1.84465 Alpha virt. eigenvalues -- 1.84465 1.85206 1.85206 1.87596 1.87596 Alpha virt. eigenvalues -- 1.89710 1.89710 1.92785 1.92785 1.95137 Alpha virt. eigenvalues -- 2.05919 2.05919 2.12126 2.12126 2.12669 Alpha virt. eigenvalues -- 2.12669 2.13910 2.13910 2.18885 2.23744 Alpha virt. eigenvalues -- 2.23744 2.24479 2.25984 2.36224 2.37996 Alpha virt. eigenvalues -- 2.40853 2.40853 2.42125 2.42125 2.44548 Alpha virt. eigenvalues -- 2.44548 2.44780 2.44780 2.47990 2.47990 Alpha virt. eigenvalues -- 2.53889 2.53912 2.55259 2.55259 2.55457 Alpha virt. eigenvalues -- 2.55457 2.58668 2.58668 2.58855 2.58855 Alpha virt. eigenvalues -- 2.59344 2.59344 2.60128 2.60128 2.60890 Alpha virt. eigenvalues -- 2.62955 2.62955 2.63379 2.63379 2.65195 Alpha virt. eigenvalues -- 2.65195 2.65660 2.65660 2.71865 2.71865 Alpha virt. eigenvalues -- 2.73598 2.73598 2.74163 2.74163 2.74426 Alpha virt. eigenvalues -- 2.74426 2.76835 2.76835 2.79336 2.79336 Alpha virt. eigenvalues -- 2.80755 2.80755 2.86613 2.90134 2.90134 Alpha virt. eigenvalues -- 2.93424 2.93942 2.93942 2.95195 2.95195 Alpha virt. eigenvalues -- 2.95333 2.95333 2.97025 2.97025 2.97320 Alpha virt. eigenvalues -- 2.97320 2.97412 2.97412 2.97621 2.97621 Alpha virt. eigenvalues -- 2.97883 2.97883 2.98356 2.98356 2.98717 Alpha virt. eigenvalues -- 2.98717 2.98916 3.00328 3.00328 3.01465 Alpha virt. eigenvalues -- 3.01465 3.02237 3.02374 3.02374 3.04332 Alpha virt. eigenvalues -- 3.04332 3.04376 3.04376 3.05068 3.05068 Alpha virt. eigenvalues -- 3.10287 3.10287 3.11294 3.11294 3.11851 Alpha virt. eigenvalues -- 3.12227 3.12227 3.12551 3.12551 3.13006 Alpha virt. eigenvalues -- 3.13006 3.14280 3.14280 3.14904 3.14904 Alpha virt. eigenvalues -- 3.16427 3.16427 3.20564 3.20564 3.22166 Alpha virt. eigenvalues -- 3.22404 3.22404 3.22610 3.22964 3.24433 Alpha virt. eigenvalues -- 3.24433 3.26539 3.26539 3.29131 3.29131 Alpha virt. eigenvalues -- 3.29884 3.29884 3.30510 3.30510 3.31537 Alpha virt. eigenvalues -- 3.31537 3.33092 3.33092 3.33533 3.33533 Alpha virt. eigenvalues -- 3.35836 3.35836 3.36577 3.36577 3.36726 Alpha virt. eigenvalues -- 3.36726 3.40962 3.40962 3.44713 3.44713 Alpha virt. eigenvalues -- 3.45223 3.45223 3.45544 3.45544 3.46567 Alpha virt. eigenvalues -- 3.46567 3.47552 3.47552 3.51403 3.52858 Alpha virt. eigenvalues -- 3.52858 3.53623 3.53623 3.54120 3.54120 Alpha virt. eigenvalues -- 3.57183 3.57183 3.57633 3.58364 3.58364 Alpha virt. eigenvalues -- 3.63963 3.63963 3.65653 3.65653 3.68530 Alpha virt. eigenvalues -- 3.68530 3.72570 3.72570 3.75381 3.76424 Alpha virt. eigenvalues -- 3.76424 3.84339 3.88844 3.88844 3.91742 Alpha virt. eigenvalues -- 3.91742 3.95959 3.96225 3.96225 4.03783 Alpha virt. eigenvalues -- 4.03783 4.06018 4.06018 4.07838 4.08132 Alpha virt. eigenvalues -- 4.08132 4.08598 4.08598 4.09302 4.09302 Alpha virt. eigenvalues -- 4.17077 4.20423 4.20423 4.32282 4.32282 Alpha virt. eigenvalues -- 4.36733 4.36733 4.37279 4.37279 4.61874 Alpha virt. eigenvalues -- 4.61874 4.64691 4.64691 4.67917 4.67917 Alpha virt. eigenvalues -- 4.68316 4.73233 4.73233 4.77149 4.78873 Alpha virt. eigenvalues -- 4.79372 4.79372 4.84637 4.89481 4.89481 Alpha virt. eigenvalues -- 4.97561 4.97561 5.06342 5.06342 5.07338 Alpha virt. eigenvalues -- 5.07338 5.20768 5.20768 5.21016 5.21016 Alpha virt. eigenvalues -- 5.31325 5.31325 5.34291 5.34291 5.39912 Alpha virt. eigenvalues -- 5.39912 5.42542 5.42542 5.44313 5.44313 Alpha virt. eigenvalues -- 5.45355 5.50514 5.50514 5.53394 5.55724 Alpha virt. eigenvalues -- 5.55724 5.76541 5.76541 5.78036 5.78036 Alpha virt. eigenvalues -- 5.96641 5.96641 5.96885 5.96885 6.23705 Alpha virt. eigenvalues -- 22.83138 23.14036 23.14036 23.50332 23.50332 Alpha virt. eigenvalues -- 23.94256 23.94256 24.06321 24.06321 24.10219 Alpha virt. eigenvalues -- 24.10219 24.24247 24.24247 24.25599 24.25599 Alpha virt. eigenvalues -- 24.28578 24.28578 24.85594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805228 0.637552 0.637552 -0.045534 -0.045534 0.005100 2 C 0.637552 4.805228 -0.045534 0.637552 0.005100 -0.045534 3 C 0.637552 -0.045534 4.805228 0.005100 0.637552 0.000298 4 C -0.045534 0.637552 0.005100 4.805228 0.000298 0.637552 5 C -0.045534 0.005100 0.637552 0.000298 4.805228 -0.000047 6 C 0.005100 -0.045534 0.000298 0.637552 -0.000047 4.805228 7 C 0.005100 0.000298 -0.045534 -0.000047 0.637552 0.000018 8 C 0.000298 0.005100 -0.000047 -0.045534 0.000018 0.637552 9 C 0.000298 -0.000047 0.005100 0.000018 -0.045534 -0.000001 10 C -0.000047 0.000298 0.000018 0.005100 -0.000001 -0.045534 11 C -0.000047 0.000018 0.000298 -0.000001 0.005100 -0.000001 12 C 0.000018 -0.000047 -0.000001 0.000298 -0.000001 0.005100 13 C 0.000018 -0.000001 -0.000047 -0.000001 0.000298 0.000002 14 C -0.000001 0.000018 -0.000001 -0.000047 0.000002 0.000298 15 C -0.000001 -0.000001 0.000018 0.000002 -0.000047 -0.000001 16 C -0.000001 -0.000001 0.000002 0.000018 -0.000001 -0.000047 17 C -0.000001 0.000002 -0.000001 -0.000001 0.000018 -0.000001 18 C 0.000002 -0.000001 -0.000001 -0.000001 -0.000001 0.000018 7 8 9 10 11 12 1 C 0.005100 0.000298 0.000298 -0.000047 -0.000047 0.000018 2 C 0.000298 0.005100 -0.000047 0.000298 0.000018 -0.000047 3 C -0.045534 -0.000047 0.005100 0.000018 0.000298 -0.000001 4 C -0.000047 -0.045534 0.000018 0.005100 -0.000001 0.000298 5 C 0.637552 0.000018 -0.045534 -0.000001 0.005100 -0.000001 6 C 0.000018 0.637552 -0.000001 -0.045534 -0.000001 0.005100 7 C 4.805228 -0.000001 0.637552 -0.000001 -0.045534 0.000002 8 C -0.000001 4.805228 -0.000001 0.637552 0.000002 -0.045534 9 C 0.637552 -0.000001 4.805228 0.000002 0.637552 -0.000001 10 C -0.000001 0.637552 0.000002 4.805228 -0.000001 0.637552 11 C -0.045534 0.000002 0.637552 -0.000001 4.805228 -0.000001 12 C 0.000002 -0.045534 -0.000001 0.637552 -0.000001 4.805228 13 C 0.005100 -0.000001 -0.045534 -0.000001 0.637552 0.000018 14 C -0.000001 0.005100 -0.000001 -0.045534 0.000018 0.637552 15 C 0.000298 -0.000001 0.005100 0.000018 -0.045534 -0.000047 16 C -0.000001 0.000298 0.000018 0.005100 -0.000047 -0.045534 17 C -0.000047 0.000018 0.000298 -0.000047 0.005100 0.000298 18 C 0.000018 -0.000047 -0.000047 0.000298 0.000298 0.005100 13 14 15 16 17 18 1 C 0.000018 -0.000001 -0.000001 -0.000001 -0.000001 0.000002 2 C -0.000001 0.000018 -0.000001 -0.000001 0.000002 -0.000001 3 C -0.000047 -0.000001 0.000018 0.000002 -0.000001 -0.000001 4 C -0.000001 -0.000047 0.000002 0.000018 -0.000001 -0.000001 5 C 0.000298 0.000002 -0.000047 -0.000001 0.000018 -0.000001 6 C 0.000002 0.000298 -0.000001 -0.000047 -0.000001 0.000018 7 C 0.005100 -0.000001 0.000298 -0.000001 -0.000047 0.000018 8 C -0.000001 0.005100 -0.000001 0.000298 0.000018 -0.000047 9 C -0.045534 -0.000001 0.005100 0.000018 0.000298 -0.000047 10 C -0.000001 -0.045534 0.000018 0.005100 -0.000047 0.000298 11 C 0.637552 0.000018 -0.045534 -0.000047 0.005100 0.000298 12 C 0.000018 0.637552 -0.000047 -0.045534 0.000298 0.005100 13 C 4.805228 -0.000047 0.637552 0.000298 -0.045534 0.005100 14 C -0.000047 4.805228 0.000298 0.637552 0.005100 -0.045534 15 C 0.637552 0.000298 4.805228 0.005100 0.637552 -0.045534 16 C 0.000298 0.637552 0.005100 4.805228 -0.045534 0.637552 17 C -0.045534 0.005100 0.637552 -0.045534 4.805228 0.637552 18 C 0.005100 -0.045534 -0.045534 0.637552 0.637552 4.805228 Mulliken charges: 1 1 C -0.000000 2 C 0.000000 3 C 0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 7 C 0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C 0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C 0.000000 17 C 0.000000 18 C -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C 0.000000 3 C 0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 7 C 0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C 0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C 0.000000 17 C 0.000000 18 C -0.000000 Electronic spatial extent (au): = 6221.4494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.4328 YY= -100.4328 ZZ= -105.0238 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5303 YY= 1.5303 ZZ= -3.0607 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4929.8609 YYYY= -4929.8609 ZZZZ= -124.8280 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1643.2870 XXZZ= -862.7808 YYZZ= -862.7808 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.514347006652D+02 E-N=-3.082023292397D+03 KE= 6.750536178181D+02 Symmetry AG KE= 1.831779132448D+02 Symmetry B1G KE= 1.459134483982D+02 Symmetry B2G KE= 4.230021344228D+00 Symmetry B3G KE= 4.230021344228D+00 Symmetry AU KE= 4.445554618540D+00 Symmetry B1U KE= 6.449715235561D+00 Symmetry B2U KE= 1.776973048429D+02 Symmetry B3U KE= 1.489096387897D+02 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16426 LenP2D= 36855. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 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 0.024717492 -0.029457160 -0.000000000 2 6 0.013145819 -0.036126671 -0.000000000 3 6 0.033295078 -0.019219436 0.000000000 4 6 -0.000001891 -0.038427922 -0.000000000 5 6 0.037844444 -0.006671076 -0.000000000 6 6 -0.013142627 -0.036118404 -0.000000000 7 6 0.037851877 0.006671066 -0.000000000 8 6 -0.024713560 -0.029456098 0.000000000 9 6 0.033300059 0.019223108 0.000000000 10 6 -0.033300059 -0.019223108 -0.000000000 11 6 0.024713560 0.029456098 0.000000000 12 6 -0.037851877 -0.006671066 -0.000000000 13 6 0.013142627 0.036118404 0.000000000 14 6 -0.037844444 0.006671076 -0.000000000 15 6 0.000001891 0.038427922 -0.000000000 16 6 -0.033295078 0.019219436 0.000000000 17 6 -0.013145819 0.036126671 -0.000000000 18 6 -0.024717492 0.029457160 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038427922 RMS 0.022193898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110687177 RMS 0.063904781 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50679 0.50679 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 RFO step: Lambda=-2.79000286D-01 EMin= 2.49693242D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.11755041 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.00D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R2 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R3 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R4 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R5 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R6 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R7 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R8 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R9 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R10 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R11 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R12 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R13 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R14 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R15 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R16 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R17 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 R18 2.58731 -0.11069 0.00000 -0.07071 -0.07073 2.51658 A1 2.79253 0.00002 0.00000 0.00002 0.00000 2.79253 A2 2.79253 0.00001 0.00000 0.00000 -0.00000 2.79253 A3 2.79253 0.00001 0.00000 0.00000 -0.00000 2.79253 A4 2.79253 -0.00002 0.00000 -0.00002 0.00000 2.79253 A5 2.79253 -0.00002 0.00000 -0.00002 0.00000 2.79253 A6 2.79253 -0.00001 0.00000 -0.00001 -0.00000 2.79253 A7 2.79253 -0.00001 0.00000 -0.00001 0.00000 2.79253 A8 2.79253 0.00001 0.00000 0.00001 -0.00000 2.79253 A9 2.79253 0.00001 0.00000 0.00001 0.00000 2.79253 A10 2.79253 0.00001 0.00000 0.00001 -0.00000 2.79253 A11 2.79253 0.00001 0.00000 0.00001 -0.00000 2.79253 A12 2.79253 -0.00001 0.00000 -0.00001 0.00000 2.79253 A13 2.79253 -0.00001 0.00000 -0.00001 0.00000 2.79253 A14 2.79253 -0.00002 0.00000 -0.00002 0.00000 2.79253 A15 2.79253 -0.00002 0.00000 -0.00002 0.00000 2.79253 A16 2.79253 0.00001 0.00000 0.00000 -0.00000 2.79253 A17 2.79253 0.00001 0.00000 0.00000 0.00000 2.79253 A18 2.79253 0.00002 0.00000 0.00002 0.00000 2.79253 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.110687 0.000450 NO RMS Force 0.063905 0.000300 NO Maximum Displacement 0.203645 0.001800 NO RMS Displacement 0.117574 0.001200 NO Predicted change in Energy=-1.178864D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464786 2.937418 0.000000 2 6 0 -1.311485 3.603276 0.000000 3 6 0 -3.320797 1.917263 0.000000 4 6 0 -0.000000 3.834526 0.000000 5 6 0 -3.776271 0.665859 0.000000 6 6 0 1.311485 3.603276 0.000000 7 6 0 -3.776271 -0.665859 0.000000 8 6 0 2.464786 2.937418 0.000000 9 6 0 -3.320797 -1.917263 0.000000 10 6 0 3.320797 1.917263 0.000000 11 6 0 -2.464786 -2.937418 0.000000 12 6 0 3.776271 0.665859 0.000000 13 6 0 -1.311485 -3.603276 0.000000 14 6 0 3.776271 -0.665859 0.000000 15 6 0 0.000000 -3.834526 0.000000 16 6 0 3.320797 -1.917263 0.000000 17 6 0 1.311485 -3.603276 0.000000 18 6 0 2.464786 -2.937418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331717 0.000000 3 C 1.331717 2.622971 0.000000 4 C 2.622971 1.331717 3.834526 0.000000 5 C 2.622971 3.834526 1.331717 4.929572 0.000000 6 C 3.834526 2.622971 4.929572 1.331717 5.874835 7 C 3.834526 4.929572 2.622971 5.874835 1.331717 8 C 4.929572 3.834526 5.874835 2.622971 6.641595 9 C 4.929572 5.874835 3.834526 6.641595 2.622971 10 C 5.874835 4.929572 6.641595 3.834526 7.206552 11 C 5.874835 6.641595 4.929572 7.206552 3.834526 12 C 6.641595 5.874835 7.206552 4.929572 7.552543 13 C 6.641595 7.206552 5.874835 7.552543 4.929572 14 C 7.206552 6.641595 7.552543 5.874835 7.669053 15 C 7.206552 7.552543 6.641595 7.669053 5.874835 16 C 7.552543 7.206552 7.669053 6.641595 7.552543 17 C 7.552543 7.669053 7.206552 7.552543 6.641595 18 C 7.669053 7.552543 7.552543 7.206552 7.206552 6 7 8 9 10 6 C 0.000000 7 C 6.641595 0.000000 8 C 1.331717 7.206552 0.000000 9 C 7.206552 1.331717 7.552543 0.000000 10 C 2.622971 7.552543 1.331717 7.669053 0.000000 11 C 7.552543 2.622971 7.669053 1.331717 7.552543 12 C 3.834526 7.669053 2.622971 7.552543 1.331717 13 C 7.669053 3.834526 7.552543 2.622971 7.206552 14 C 4.929572 7.552543 3.834526 7.206552 2.622971 15 C 7.552543 4.929572 7.206552 3.834526 6.641595 16 C 5.874835 7.206552 4.929572 6.641595 3.834526 17 C 7.206552 5.874835 6.641595 4.929572 5.874835 18 C 6.641595 6.641595 5.874835 5.874835 4.929572 11 12 13 14 15 11 C 0.000000 12 C 7.206552 0.000000 13 C 1.331717 6.641595 0.000000 14 C 6.641595 1.331717 5.874835 0.000000 15 C 2.622971 5.874835 1.331717 4.929572 0.000000 16 C 5.874835 2.622971 4.929572 1.331717 3.834526 17 C 3.834526 4.929572 2.622971 3.834526 1.331717 18 C 4.929572 3.834526 3.834526 2.622971 2.622971 16 17 18 16 C 0.000000 17 C 2.622971 0.000000 18 C 1.331717 1.331717 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.834526 0.000000 2 6 0 1.311485 3.603276 0.000000 3 6 0 -1.311485 3.603276 0.000000 4 6 0 2.464786 2.937418 0.000000 5 6 0 -2.464786 2.937418 0.000000 6 6 0 3.320797 1.917263 0.000000 7 6 0 -3.320797 1.917263 0.000000 8 6 0 3.776271 0.665859 0.000000 9 6 0 -3.776271 0.665859 0.000000 10 6 0 3.776271 -0.665859 0.000000 11 6 0 -3.776271 -0.665859 0.000000 12 6 0 3.320797 -1.917263 0.000000 13 6 0 -3.320797 -1.917263 0.000000 14 6 0 2.464786 -2.937418 0.000000 15 6 0 -2.464786 -2.937418 0.000000 16 6 0 1.311485 -3.603276 0.000000 17 6 0 -1.311485 -3.603276 0.000000 18 6 0 -0.000000 -3.834526 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3182511 0.3182511 0.1591256 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 772.5527704935 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16660 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 3.30D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 6.89D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. 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(RPBEQIDH) = -683.398994395 A.U. after 12 cycles NFock= 12 Conv=0.81D-10 -V/T= 2.0092 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.85338752D+02 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 3614649547 words. Actual scratch disk usage= 3314842827 words. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081912582D+00 E2= -0.1711641055D+00 alpha-beta T2 = 0.1491644753D+01 E2= -0.7969276759D+00 beta-beta T2 = 0.4081912582D+00 E2= -0.1711641055D+00 E2(PBEQIDH) = -0.1139255887D+01 E(PBEQIDH) = -0.68453825028154D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.24D-03 Max=6.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.74D-04 Max=9.83D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.49D-05 Max=8.42D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.15D-05 Max=5.33D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.12D-06 Max=3.37D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.88D-08 Max=2.85D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.30D-09 Max=3.03D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.59D-10 Max=3.19D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.73D-10 Max=2.75D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.63D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-10 Max=3.45D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.08D-11 Max=4.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16660 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 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 0.016285510 -0.019408315 0.000000000 2 6 0.008657261 -0.023797103 -0.000000000 3 6 0.021932254 -0.012658061 -0.000000000 4 6 -0.000001896 -0.025302374 -0.000000000 5 6 0.024918303 -0.004391844 0.000000000 6 6 -0.008653818 -0.023786585 -0.000000000 7 6 0.024927933 0.004391850 0.000000000 8 6 -0.016280349 -0.019405972 0.000000000 9 6 0.021938205 0.012663203 -0.000000000 10 6 -0.021938205 -0.012663203 -0.000000000 11 6 0.016280349 0.019405972 0.000000000 12 6 -0.024927933 -0.004391850 0.000000000 13 6 0.008653818 0.023786585 0.000000000 14 6 -0.024918303 0.004391844 0.000000000 15 6 0.000001896 0.025302374 0.000000000 16 6 -0.021932254 0.012658061 -0.000000000 17 6 -0.008657261 0.023797103 -0.000000000 18 6 -0.016285510 0.019408315 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025302374 RMS 0.014617955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072903866 RMS 0.042090722 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.18D-01 DEPred=-1.18D-01 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0018D-01 Trust test= 9.99D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50653 0.50653 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.53422 RFO step: Lambda=-3.96792648D-08 EMin= 2.49693242D-02 Quartic linear search produced a step of 1.47825. Iteration 1 RMS(Cart)= 0.17380492 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.14D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R2 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R3 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R4 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R5 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R6 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R7 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R8 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R9 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R10 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R11 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R12 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R13 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R14 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R15 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R16 2.51658 -0.07290 -0.10455 0.00000 -0.10467 2.41191 R17 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 R18 2.51658 -0.07290 -0.10455 -0.00000 -0.10467 2.41191 A1 2.79253 0.00003 -0.00000 0.00015 0.00000 2.79253 A2 2.79253 0.00001 0.00000 0.00004 0.00000 2.79253 A3 2.79253 0.00001 0.00000 0.00004 -0.00000 2.79253 A4 2.79253 -0.00002 -0.00000 -0.00012 0.00000 2.79253 A5 2.79253 -0.00002 -0.00000 -0.00012 0.00000 2.79253 A6 2.79253 -0.00001 0.00000 -0.00007 -0.00000 2.79253 A7 2.79253 -0.00001 0.00000 -0.00007 0.00000 2.79253 A8 2.79253 0.00002 0.00000 0.00008 0.00000 2.79253 A9 2.79253 0.00002 -0.00000 0.00008 0.00000 2.79253 A10 2.79253 0.00002 -0.00000 0.00008 -0.00000 2.79253 A11 2.79253 0.00002 -0.00000 0.00008 -0.00000 2.79253 A12 2.79253 -0.00001 0.00000 -0.00007 0.00000 2.79253 A13 2.79253 -0.00001 -0.00000 -0.00007 0.00000 2.79253 A14 2.79253 -0.00002 -0.00000 -0.00012 0.00000 2.79253 A15 2.79253 -0.00002 0.00000 -0.00012 0.00000 2.79253 A16 2.79253 0.00001 -0.00000 0.00004 0.00000 2.79253 A17 2.79253 0.00001 -0.00000 0.00004 0.00000 2.79253 A18 2.79253 0.00003 0.00000 0.00015 -0.00000 2.79253 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.072904 0.000450 NO RMS Force 0.042091 0.000300 NO Maximum Displacement 0.301375 0.001800 NO RMS Displacement 0.173999 0.001200 NO Predicted change in Energy=-8.467735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362274 2.815248 0.000000 2 6 0 -1.256940 3.453413 0.000000 3 6 0 -3.182683 1.837523 0.000000 4 6 0 -0.000000 3.675046 0.000000 5 6 0 -3.619213 0.638165 0.000000 6 6 0 1.256940 3.453413 0.000000 7 6 0 -3.619213 -0.638165 0.000000 8 6 0 2.362274 2.815248 0.000000 9 6 0 -3.182683 -1.837523 0.000000 10 6 0 3.182683 1.837523 0.000000 11 6 0 -2.362274 -2.815248 0.000000 12 6 0 3.619213 0.638165 0.000000 13 6 0 -1.256940 -3.453413 0.000000 14 6 0 3.619213 -0.638165 0.000000 15 6 0 0.000000 -3.675046 0.000000 16 6 0 3.182683 -1.837523 0.000000 17 6 0 1.256940 -3.453413 0.000000 18 6 0 2.362274 -2.815248 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.276330 0.000000 3 C 1.276330 2.513879 0.000000 4 C 2.513879 1.276330 3.675046 0.000000 5 C 2.513879 3.675046 1.276330 4.724548 0.000000 6 C 3.675046 2.513879 4.724548 1.276330 5.630497 7 C 3.675046 4.724548 2.513879 5.630497 1.276330 8 C 4.724548 3.675046 5.630497 2.513879 6.365366 9 C 4.724548 5.630497 3.675046 6.365366 2.513879 10 C 5.630497 4.724548 6.365366 3.675046 6.906826 11 C 5.630497 6.365366 4.724548 6.906826 3.675046 12 C 6.365366 5.630497 6.906826 4.724548 7.238427 13 C 6.365366 6.906826 5.630497 7.238427 4.724548 14 C 6.906826 6.365366 7.238427 5.630497 7.350091 15 C 6.906826 7.238427 6.365366 7.350091 5.630497 16 C 7.238427 6.906826 7.350091 6.365366 7.238427 17 C 7.238427 7.350091 6.906826 7.238427 6.365366 18 C 7.350091 7.238427 7.238427 6.906826 6.906826 6 7 8 9 10 6 C 0.000000 7 C 6.365366 0.000000 8 C 1.276330 6.906826 0.000000 9 C 6.906826 1.276330 7.238427 0.000000 10 C 2.513879 7.238427 1.276330 7.350091 0.000000 11 C 7.238427 2.513879 7.350091 1.276330 7.238427 12 C 3.675046 7.350091 2.513879 7.238427 1.276330 13 C 7.350091 3.675046 7.238427 2.513879 6.906826 14 C 4.724548 7.238427 3.675046 6.906826 2.513879 15 C 7.238427 4.724548 6.906826 3.675046 6.365366 16 C 5.630497 6.906826 4.724548 6.365366 3.675046 17 C 6.906826 5.630497 6.365366 4.724548 5.630497 18 C 6.365366 6.365366 5.630497 5.630497 4.724548 11 12 13 14 15 11 C 0.000000 12 C 6.906826 0.000000 13 C 1.276330 6.365366 0.000000 14 C 6.365366 1.276330 5.630497 0.000000 15 C 2.513879 5.630497 1.276330 4.724548 0.000000 16 C 5.630497 2.513879 4.724548 1.276330 3.675046 17 C 3.675046 4.724548 2.513879 3.675046 1.276330 18 C 4.724548 3.675046 3.675046 2.513879 2.513879 16 17 18 16 C 0.000000 17 C 2.513879 0.000000 18 C 1.276330 1.276330 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.675046 0.000000 2 6 0 1.256940 3.453413 0.000000 3 6 0 -1.256940 3.453413 0.000000 4 6 0 2.362274 2.815248 0.000000 5 6 0 -2.362274 2.815248 0.000000 6 6 0 3.182683 1.837523 0.000000 7 6 0 -3.182683 1.837523 0.000000 8 6 0 3.619213 0.638165 0.000000 9 6 0 -3.619213 0.638165 0.000000 10 6 0 3.619213 -0.638165 0.000000 11 6 0 -3.619213 -0.638165 0.000000 12 6 0 3.182683 -1.837523 0.000000 13 6 0 -3.182683 -1.837523 0.000000 14 6 0 2.362274 -2.815248 0.000000 15 6 0 -2.362274 -2.815248 0.000000 16 6 0 1.256940 -3.453413 0.000000 17 6 0 -1.256940 -3.453413 0.000000 18 6 0 -0.000000 -3.675046 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3464719 0.3464719 0.1732359 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 806.0781626541 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.43D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 2.50D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. 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(RPBEQIDH) = -683.506661595 A.U. after 12 cycles NFock= 12 Conv=0.94D-10 -V/T= 2.0041 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.93307521D+02 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 3808873377 words. Actual scratch disk usage= 3493057441 words. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3720238278D+00 E2= -0.1662184062D+00 alpha-beta T2 = 0.1346773223D+01 E2= -0.7707407937D+00 beta-beta T2 = 0.3720238278D+00 E2= -0.1662184062D+00 E2(PBEQIDH) = -0.1103177606D+01 E(PBEQIDH) = -0.68460983920091D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-03 Max=5.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-04 Max=8.23D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-05 Max=5.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.79D-08 Max=2.30D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.44D-09 Max=2.55D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.66D-10 Max=2.97D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.59D-10 Max=2.31D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.96D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.03D-11 Max=3.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 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 -0.000164494 0.000196036 -0.000000000 2 6 -0.000092792 0.000249031 0.000000000 3 6 -0.000229134 0.000134626 -0.000000000 4 6 -0.000001515 0.000285565 -0.000000000 5 6 -0.000280964 0.000051080 0.000000000 6 6 0.000094909 0.000256027 0.000000000 7 6 -0.000268618 -0.000049008 -0.000000000 8 6 0.000169742 0.000199190 -0.000000000 9 6 -0.000225639 -0.000132574 0.000000000 10 6 0.000225639 0.000132574 0.000000000 11 6 -0.000169742 -0.000199190 -0.000000000 12 6 0.000268618 0.000049008 -0.000000000 13 6 -0.000094909 -0.000256027 0.000000000 14 6 0.000280964 -0.000051080 0.000000000 15 6 0.000001515 -0.000285565 -0.000000000 16 6 0.000229134 -0.000134626 -0.000000000 17 6 0.000092792 -0.000249031 0.000000000 18 6 0.000164494 -0.000196036 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285565 RMS 0.000155865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777301 RMS 0.000448565 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -7.16D-02 DEPred=-8.47D-02 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 8.4853D-01 1.3322D+00 Trust test= 8.45D-01 RLast= 4.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50611 0.50611 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.70395 RFO step: Lambda=-1.52221057D-08 EMin= 2.49693242D-02 Quartic linear search produced a step of -0.00909. Iteration 1 RMS(Cart)= 0.00158246 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.23D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R2 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R3 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R4 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R5 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R6 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R7 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R8 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R9 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R10 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R11 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R12 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R13 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R14 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R15 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R16 2.41191 0.00078 0.00095 -0.00000 0.00088 2.41279 R17 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 R18 2.41191 0.00078 0.00095 0.00000 0.00088 2.41279 A1 2.79253 0.00002 0.00000 0.00009 0.00000 2.79253 A2 2.79253 0.00001 -0.00000 0.00003 -0.00000 2.79253 A3 2.79253 0.00001 0.00000 0.00003 0.00000 2.79253 A4 2.79253 -0.00002 0.00000 -0.00008 0.00000 2.79253 A5 2.79253 -0.00002 -0.00000 -0.00008 -0.00000 2.79253 A6 2.79253 -0.00001 -0.00000 -0.00003 0.00000 2.79253 A7 2.79253 -0.00001 0.00000 -0.00003 0.00000 2.79253 A8 2.79253 0.00001 0.00000 0.00005 0.00000 2.79253 A9 2.79253 0.00001 0.00000 0.00005 0.00000 2.79253 A10 2.79253 0.00001 -0.00000 0.00005 0.00000 2.79253 A11 2.79253 0.00001 -0.00000 0.00005 -0.00000 2.79253 A12 2.79253 -0.00001 0.00000 -0.00003 0.00000 2.79253 A13 2.79253 -0.00001 0.00000 -0.00003 0.00000 2.79253 A14 2.79253 -0.00002 -0.00000 -0.00008 0.00000 2.79253 A15 2.79253 -0.00002 0.00000 -0.00008 0.00000 2.79253 A16 2.79253 0.00001 -0.00000 0.00003 -0.00000 2.79253 A17 2.79253 0.00001 -0.00000 0.00003 0.00000 2.79253 A18 2.79253 0.00002 0.00000 0.00009 -0.00000 2.79253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.002530 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-7.393991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363134 2.816274 0.000000 2 6 0 -1.257397 3.454671 0.000000 3 6 0 -3.183842 1.838192 0.000000 4 6 0 -0.000000 3.676384 0.000000 5 6 0 -3.620532 0.638397 0.000000 6 6 0 1.257397 3.454671 0.000000 7 6 0 -3.620532 -0.638397 0.000000 8 6 0 2.363134 2.816274 0.000000 9 6 0 -3.183842 -1.838192 0.000000 10 6 0 3.183842 1.838192 0.000000 11 6 0 -2.363134 -2.816274 0.000000 12 6 0 3.620532 0.638397 0.000000 13 6 0 -1.257397 -3.454671 0.000000 14 6 0 3.620532 -0.638397 0.000000 15 6 0 0.000000 -3.676384 0.000000 16 6 0 3.183842 -1.838192 0.000000 17 6 0 1.257397 -3.454671 0.000000 18 6 0 2.363134 -2.816274 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.276795 0.000000 3 C 1.276795 2.514795 0.000000 4 C 2.514795 1.276795 3.676384 0.000000 5 C 2.514795 3.676384 1.276795 4.726268 0.000000 6 C 3.676384 2.514795 4.726268 1.276795 5.632547 7 C 3.676384 4.726268 2.514795 5.632547 1.276795 8 C 4.726268 3.676384 5.632547 2.514795 6.367684 9 C 4.726268 5.632547 3.676384 6.367684 2.514795 10 C 5.632547 4.726268 6.367684 3.676384 6.909342 11 C 5.632547 6.367684 4.726268 6.909342 3.676384 12 C 6.367684 5.632547 6.909342 4.726268 7.241063 13 C 6.367684 6.909342 5.632547 7.241063 4.726268 14 C 6.909342 6.367684 7.241063 5.632547 7.352768 15 C 6.909342 7.241063 6.367684 7.352768 5.632547 16 C 7.241063 6.909342 7.352768 6.367684 7.241063 17 C 7.241063 7.352768 6.909342 7.241063 6.367684 18 C 7.352768 7.241063 7.241063 6.909342 6.909342 6 7 8 9 10 6 C 0.000000 7 C 6.367684 0.000000 8 C 1.276795 6.909342 0.000000 9 C 6.909342 1.276795 7.241063 0.000000 10 C 2.514795 7.241063 1.276795 7.352768 0.000000 11 C 7.241063 2.514795 7.352768 1.276795 7.241063 12 C 3.676384 7.352768 2.514795 7.241063 1.276795 13 C 7.352768 3.676384 7.241063 2.514795 6.909342 14 C 4.726268 7.241063 3.676384 6.909342 2.514795 15 C 7.241063 4.726268 6.909342 3.676384 6.367684 16 C 5.632547 6.909342 4.726268 6.367684 3.676384 17 C 6.909342 5.632547 6.367684 4.726268 5.632547 18 C 6.367684 6.367684 5.632547 5.632547 4.726268 11 12 13 14 15 11 C 0.000000 12 C 6.909342 0.000000 13 C 1.276795 6.367684 0.000000 14 C 6.367684 1.276795 5.632547 0.000000 15 C 2.514795 5.632547 1.276795 4.726268 0.000000 16 C 5.632547 2.514795 4.726268 1.276795 3.676384 17 C 3.676384 4.726268 2.514795 3.676384 1.276795 18 C 4.726268 3.676384 3.676384 2.514795 2.514795 16 17 18 16 C 0.000000 17 C 2.514795 0.000000 18 C 1.276795 1.276795 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.676384 -0.000000 2 6 0 1.257397 3.454671 -0.000000 3 6 0 -1.257397 3.454671 -0.000000 4 6 0 2.363134 2.816274 -0.000000 5 6 0 -2.363134 2.816274 -0.000000 6 6 0 3.183842 1.838192 -0.000000 7 6 0 -3.183842 1.838192 -0.000000 8 6 0 3.620532 0.638397 -0.000000 9 6 0 -3.620532 0.638397 -0.000000 10 6 0 3.620532 -0.638397 -0.000000 11 6 0 -3.620532 -0.638397 -0.000000 12 6 0 3.183842 -1.838192 -0.000000 13 6 0 -3.183842 -1.838192 -0.000000 14 6 0 2.363134 -2.816274 -0.000000 15 6 0 -2.363134 -2.816274 -0.000000 16 6 0 1.257397 -3.454671 -0.000000 17 6 0 -1.257397 -3.454671 -0.000000 18 6 0 -0.000000 -3.676384 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3462196 0.3462196 0.1731098 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 805.7846721146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.43D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 2.52D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. SCF Done: E(RPBEQIDH) = -683.506386197 A.U. after 8 cycles NFock= 8 Conv=0.48D-10 -V/T= 2.0042 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.93721442D+02 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 3808873377 words. Actual scratch disk usage= 3493057441 words. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3723105557D+00 E2= -0.1662566019D+00 alpha-beta T2 = 0.1347912665D+01 E2= -0.7709464735D+00 beta-beta T2 = 0.3723105557D+00 E2= -0.1662566019D+00 E2(PBEQIDH) = -0.1103459677D+01 E(PBEQIDH) = -0.68460984587475D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-03 Max=5.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-04 Max=8.24D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-05 Max=5.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.80D-08 Max=2.31D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.45D-09 Max=2.56D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.41D-10 Max=2.78D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.43D-10 Max=2.34D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-10 Max=6.50D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.95D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.03D-11 Max=3.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 10002127 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 -0.000003856 0.000004595 -0.000000000 2 6 -0.000007379 0.000014252 0.000000000 3 6 -0.000012754 0.000009742 -0.000000000 4 6 -0.000001558 0.000035916 -0.000000000 5 6 -0.000035100 0.000007771 0.000000000 6 6 0.000009561 0.000021346 0.000000000 7 6 -0.000022682 -0.000005709 -0.000000000 8 6 0.000009101 0.000007757 0.000000000 9 6 -0.000009220 -0.000007616 -0.000000000 10 6 0.000009220 0.000007616 -0.000000000 11 6 -0.000009101 -0.000007757 0.000000000 12 6 0.000022682 0.000005709 0.000000000 13 6 -0.000009561 -0.000021346 -0.000000000 14 6 0.000035100 -0.000007771 0.000000000 15 6 0.000001558 -0.000035916 -0.000000000 16 6 0.000012754 -0.000009742 -0.000000000 17 6 0.000007379 -0.000014252 0.000000000 18 6 0.000003856 -0.000004595 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035916 RMS 0.000012933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058038 RMS 0.000034292 Search for a local minimum. Step number 4 out of a maximum of 64 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 2 3 4 DE= -6.67D-06 DEPred=-7.39D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-03 DXNew= 1.4270D+00 1.1181D-02 Trust test= 9.03D-01 RLast= 3.73D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.02497 0.02497 0.02497 0.02497 0.02497 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.50611 0.50611 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.51142 0.51142 0.51142 Eigenvalues --- 0.51142 0.51142 0.81873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.47520047D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08004 -0.08004 Iteration 1 RMS(Cart)= 0.00013337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R2 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R3 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R4 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R5 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R6 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R7 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R8 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R9 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R10 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R11 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R12 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R13 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R14 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R15 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R16 2.41279 0.00006 0.00007 -0.00000 -0.00000 2.41279 R17 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 R18 2.41279 0.00006 0.00007 0.00000 -0.00000 2.41279 A1 2.79253 0.00002 0.00000 0.00009 0.00000 2.79253 A2 2.79253 0.00001 -0.00000 0.00003 -0.00000 2.79253 A3 2.79253 0.00001 -0.00000 0.00003 0.00000 2.79253 A4 2.79253 -0.00002 -0.00000 -0.00008 0.00000 2.79253 A5 2.79253 -0.00002 -0.00000 -0.00008 0.00000 2.79253 A6 2.79253 -0.00001 0.00000 -0.00004 0.00000 2.79253 A7 2.79253 -0.00001 -0.00000 -0.00004 -0.00000 2.79253 A8 2.79253 0.00001 0.00000 0.00005 -0.00000 2.79253 A9 2.79253 0.00001 0.00000 0.00005 0.00000 2.79253 A10 2.79253 0.00001 0.00000 0.00005 0.00000 2.79253 A11 2.79253 0.00001 -0.00000 0.00005 0.00000 2.79253 A12 2.79253 -0.00001 -0.00000 -0.00004 0.00000 2.79253 A13 2.79253 -0.00001 0.00000 -0.00004 0.00000 2.79253 A14 2.79253 -0.00002 0.00000 -0.00008 0.00000 2.79253 A15 2.79253 -0.00002 0.00000 -0.00008 -0.00000 2.79253 A16 2.79253 0.00001 -0.00000 0.00003 0.00000 2.79253 A17 2.79253 0.00001 -0.00000 0.00003 0.00000 2.79253 A18 2.79253 0.00002 0.00000 0.00009 -0.00000 2.79253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.539355D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2768 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.2768 -DE/DX = 0.0001 ! ! R3 R(2,4) 1.2768 -DE/DX = 0.0001 ! ! R4 R(3,5) 1.2768 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.2768 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.2768 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.2768 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.2768 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.2768 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.2768 -DE/DX = 0.0001 ! ! R11 R(10,12) 1.2768 -DE/DX = 0.0001 ! ! R12 R(11,13) 1.2768 -DE/DX = 0.0001 ! ! R13 R(12,14) 1.2768 -DE/DX = 0.0001 ! ! R14 R(13,15) 1.2768 -DE/DX = 0.0001 ! ! R15 R(14,16) 1.2768 -DE/DX = 0.0001 ! ! R16 R(15,17) 1.2768 -DE/DX = 0.0001 ! ! R17 R(16,18) 1.2768 -DE/DX = 0.0001 ! ! R18 R(17,18) 1.2768 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 160.0 -DE/DX = 0.0 ! ! A2 A(1,2,4) 160.0 -DE/DX = 0.0 ! ! A3 A(1,3,5) 160.0 -DE/DX = 0.0 ! ! A4 A(2,4,6) 160.0 -DE/DX = 0.0 ! ! A5 A(3,5,7) 160.0 -DE/DX = 0.0 ! ! A6 A(4,6,8) 160.0 -DE/DX = 0.0 ! ! A7 A(5,7,9) 160.0 -DE/DX = 0.0 ! ! A8 A(6,8,10) 160.0 -DE/DX = 0.0 ! ! A9 A(7,9,11) 160.0 -DE/DX = 0.0 ! ! A10 A(8,10,12) 160.0 -DE/DX = 0.0 ! ! A11 A(9,11,13) 160.0 -DE/DX = 0.0 ! ! A12 A(10,12,14) 160.0 -DE/DX = 0.0 ! ! A13 A(11,13,15) 160.0 -DE/DX = 0.0 ! ! A14 A(12,14,16) 160.0 -DE/DX = 0.0 ! ! A15 A(13,15,17) 160.0 -DE/DX = 0.0 ! ! A16 A(14,16,18) 160.0 -DE/DX = 0.0 ! ! A17 A(15,17,18) 160.0 -DE/DX = 0.0 ! ! A18 A(16,18,17) 160.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,4,6,8) 0.0 -DE/DX = 0.0 ! ! D6 D(3,5,7,9) 0.0 -DE/DX = 0.0 ! ! D7 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D8 D(5,7,9,11) 0.0 -DE/DX = 0.0 ! ! D9 D(6,8,10,12) 0.0 -DE/DX = 0.0 ! ! D10 D(7,9,11,13) 0.0 -DE/DX = 0.0 ! ! D11 D(8,10,12,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,11,13,15) 0.0 -DE/DX = 0.0 ! ! D13 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D14 D(11,13,15,17) 0.0 -DE/DX = 0.0 ! ! D15 D(12,14,16,18) 0.0 -DE/DX = 0.0 ! ! D16 D(13,15,17,18) 0.0 -DE/DX = 0.0 ! ! D17 D(14,16,18,17) 0.0 -DE/DX = 0.0 ! ! D18 D(15,17,18,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363134 2.816274 -0.000000 2 6 0 -1.257397 3.454671 -0.000000 3 6 0 -3.183842 1.838192 -0.000000 4 6 0 -0.000000 3.676384 -0.000000 5 6 0 -3.620532 0.638397 -0.000000 6 6 0 1.257397 3.454671 -0.000000 7 6 0 -3.620532 -0.638397 -0.000000 8 6 0 2.363134 2.816274 -0.000000 9 6 0 -3.183842 -1.838192 -0.000000 10 6 0 3.183842 1.838192 -0.000000 11 6 0 -2.363134 -2.816274 -0.000000 12 6 0 3.620532 0.638397 -0.000000 13 6 0 -1.257397 -3.454671 -0.000000 14 6 0 3.620532 -0.638397 -0.000000 15 6 0 0.000000 -3.676384 -0.000000 16 6 0 3.183842 -1.838192 -0.000000 17 6 0 1.257397 -3.454671 -0.000000 18 6 0 2.363134 -2.816274 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.276795 0.000000 3 C 1.276795 2.514795 0.000000 4 C 2.514795 1.276795 3.676384 0.000000 5 C 2.514795 3.676384 1.276795 4.726268 0.000000 6 C 3.676384 2.514795 4.726268 1.276795 5.632547 7 C 3.676384 4.726268 2.514795 5.632547 1.276795 8 C 4.726268 3.676384 5.632547 2.514795 6.367684 9 C 4.726268 5.632547 3.676384 6.367684 2.514795 10 C 5.632547 4.726268 6.367684 3.676384 6.909342 11 C 5.632547 6.367684 4.726268 6.909342 3.676384 12 C 6.367684 5.632547 6.909342 4.726268 7.241063 13 C 6.367684 6.909342 5.632547 7.241063 4.726268 14 C 6.909342 6.367684 7.241063 5.632547 7.352768 15 C 6.909342 7.241063 6.367684 7.352768 5.632547 16 C 7.241063 6.909342 7.352768 6.367684 7.241063 17 C 7.241063 7.352768 6.909342 7.241063 6.367684 18 C 7.352768 7.241063 7.241063 6.909342 6.909342 6 7 8 9 10 6 C 0.000000 7 C 6.367684 0.000000 8 C 1.276795 6.909342 0.000000 9 C 6.909342 1.276795 7.241063 0.000000 10 C 2.514795 7.241063 1.276795 7.352768 0.000000 11 C 7.241063 2.514795 7.352768 1.276795 7.241063 12 C 3.676384 7.352768 2.514795 7.241063 1.276795 13 C 7.352768 3.676384 7.241063 2.514795 6.909342 14 C 4.726268 7.241063 3.676384 6.909342 2.514795 15 C 7.241063 4.726268 6.909342 3.676384 6.367684 16 C 5.632547 6.909342 4.726268 6.367684 3.676384 17 C 6.909342 5.632547 6.367684 4.726268 5.632547 18 C 6.367684 6.367684 5.632547 5.632547 4.726268 11 12 13 14 15 11 C 0.000000 12 C 6.909342 0.000000 13 C 1.276795 6.367684 0.000000 14 C 6.367684 1.276795 5.632547 0.000000 15 C 2.514795 5.632547 1.276795 4.726268 0.000000 16 C 5.632547 2.514795 4.726268 1.276795 3.676384 17 C 3.676384 4.726268 2.514795 3.676384 1.276795 18 C 4.726268 3.676384 3.676384 2.514795 2.514795 16 17 18 16 C 0.000000 17 C 2.514795 0.000000 18 C 1.276795 1.276795 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.676384 0.000000 2 6 0 1.257397 3.454671 0.000000 3 6 0 -1.257397 3.454671 0.000000 4 6 0 2.363134 2.816274 0.000000 5 6 0 -2.363134 2.816274 0.000000 6 6 0 3.183842 1.838192 0.000000 7 6 0 -3.183842 1.838192 0.000000 8 6 0 3.620532 0.638397 0.000000 9 6 0 -3.620532 0.638397 0.000000 10 6 0 3.620532 -0.638397 0.000000 11 6 0 -3.620532 -0.638397 0.000000 12 6 0 3.183842 -1.838192 0.000000 13 6 0 -3.183842 -1.838192 0.000000 14 6 0 2.363134 -2.816274 0.000000 15 6 0 -2.363134 -2.816274 0.000000 16 6 0 1.257397 -3.454671 0.000000 17 6 0 -1.257397 -3.454671 0.000000 18 6 0 -0.000000 -3.676384 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3462196 0.3462196 0.1731098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.89829 -10.89818 -10.89818 -10.89785 -10.89785 Alpha occ. eigenvalues -- -10.89735 -10.89735 -10.89671 -10.89671 -10.89601 Alpha occ. eigenvalues -- -10.89601 -10.89537 -10.89537 -10.89484 -10.89484 Alpha occ. eigenvalues -- -10.89450 -10.89450 -10.89438 -1.06962 -1.06060 Alpha occ. eigenvalues -- -1.06060 -1.03427 -1.03427 -0.99271 -0.99271 Alpha occ. eigenvalues -- -0.93922 -0.93922 -0.87835 -0.87835 -0.81720 Alpha occ. eigenvalues -- -0.81720 -0.76246 -0.76246 -0.72310 -0.72310 Alpha occ. eigenvalues -- -0.70852 -0.53750 -0.53696 -0.52219 -0.52219 Alpha occ. eigenvalues -- -0.52217 -0.52217 -0.47737 -0.47737 -0.47596 Alpha occ. eigenvalues -- -0.47596 -0.40037 -0.40037 -0.39702 -0.39702 Alpha occ. eigenvalues -- -0.28423 -0.28423 -0.27944 -0.27944 Alpha virt. eigenvalues -- -0.08857 -0.08857 -0.08759 -0.08759 0.04458 Alpha virt. eigenvalues -- 0.04458 0.06192 0.06192 0.08764 0.08764 Alpha virt. eigenvalues -- 0.11916 0.11916 0.12266 0.13150 0.13150 Alpha virt. eigenvalues -- 0.15586 0.15586 0.15802 0.15802 0.15802 Alpha virt. eigenvalues -- 0.20511 0.20511 0.20902 0.20902 0.22933 Alpha virt. eigenvalues -- 0.23360 0.24833 0.24833 0.25564 0.25564 Alpha virt. eigenvalues -- 0.28537 0.28537 0.28731 0.28731 0.32467 Alpha virt. eigenvalues -- 0.32467 0.33426 0.33426 0.33641 0.33641 Alpha virt. eigenvalues -- 0.37318 0.37318 0.38930 0.38930 0.40267 Alpha virt. eigenvalues -- 0.40267 0.40563 0.42950 0.42950 0.44973 Alpha virt. eigenvalues -- 0.44973 0.45345 0.45345 0.46008 0.46008 Alpha virt. eigenvalues -- 0.46286 0.46286 0.46328 0.46328 0.47496 Alpha virt. eigenvalues -- 0.47496 0.48861 0.48861 0.49980 0.49980 Alpha virt. eigenvalues -- 0.51506 0.51506 0.52441 0.52441 0.53121 Alpha virt. eigenvalues -- 0.53464 0.55309 0.55327 0.55952 0.55952 Alpha virt. eigenvalues -- 0.56631 0.56631 0.56691 0.56691 0.57212 Alpha virt. eigenvalues -- 0.57212 0.58344 0.58344 0.60767 0.60767 Alpha virt. eigenvalues -- 0.61366 0.61843 0.61843 0.62126 0.62126 Alpha virt. eigenvalues -- 0.64394 0.64394 0.65478 0.65478 0.68084 Alpha virt. eigenvalues -- 0.68084 0.69529 0.69529 0.69939 0.69939 Alpha virt. eigenvalues -- 0.71694 0.71694 0.72303 0.76677 0.76677 Alpha virt. eigenvalues -- 0.76889 0.76889 0.77297 0.77297 0.78636 Alpha virt. eigenvalues -- 0.78636 0.82134 0.82134 0.84559 0.84559 Alpha virt. eigenvalues -- 0.85259 0.88435 0.88435 0.89752 0.92134 Alpha virt. eigenvalues -- 0.92134 0.92794 0.94852 0.94852 0.96147 Alpha virt. eigenvalues -- 0.96147 1.03173 1.04097 1.04097 1.07905 Alpha virt. eigenvalues -- 1.07905 1.09173 1.09173 1.09391 1.09391 Alpha virt. eigenvalues -- 1.10597 1.10597 1.19878 1.19878 1.22208 Alpha virt. eigenvalues -- 1.22208 1.22686 1.22686 1.27093 1.27093 Alpha virt. eigenvalues -- 1.30701 1.30701 1.33517 1.33517 1.38151 Alpha virt. eigenvalues -- 1.38151 1.41142 1.42768 1.42768 1.43497 Alpha virt. eigenvalues -- 1.43497 1.44151 1.44151 1.44865 1.47272 Alpha virt. eigenvalues -- 1.47272 1.49168 1.49168 1.50309 1.50736 Alpha virt. eigenvalues -- 1.50736 1.50951 1.51868 1.51868 1.52199 Alpha virt. eigenvalues -- 1.52896 1.52896 1.53682 1.53682 1.54920 Alpha virt. eigenvalues -- 1.54920 1.55956 1.55956 1.58995 1.58995 Alpha virt. eigenvalues -- 1.59845 1.59845 1.60100 1.60100 1.64619 Alpha virt. eigenvalues -- 1.64619 1.64756 1.64756 1.67374 1.67374 Alpha virt. eigenvalues -- 1.67871 1.67871 1.68656 1.68656 1.73378 Alpha virt. eigenvalues -- 1.73378 1.73652 1.73652 1.76370 1.76370 Alpha virt. eigenvalues -- 1.76939 1.76939 1.77357 1.77357 1.80712 Alpha virt. eigenvalues -- 1.82632 1.82632 1.85053 1.85053 1.88029 Alpha virt. eigenvalues -- 1.88029 1.88044 1.88044 1.88594 1.88594 Alpha virt. eigenvalues -- 1.88761 1.88761 1.89197 1.92641 1.92641 Alpha virt. eigenvalues -- 1.99213 2.02730 2.02730 2.07910 2.07910 Alpha virt. eigenvalues -- 2.12761 2.12761 2.15205 2.15205 2.21711 Alpha virt. eigenvalues -- 2.21711 2.22616 2.23390 2.23390 2.32950 Alpha virt. eigenvalues -- 2.32950 2.33370 2.33370 2.41043 2.42749 Alpha virt. eigenvalues -- 2.43777 2.45524 2.50434 2.50533 2.51893 Alpha virt. eigenvalues -- 2.51893 2.52066 2.52066 2.52364 2.52364 Alpha virt. eigenvalues -- 2.54797 2.56562 2.56562 2.56723 2.56723 Alpha virt. eigenvalues -- 2.58392 2.58392 2.62788 2.62788 2.63781 Alpha virt. eigenvalues -- 2.63781 2.63949 2.63949 2.64086 2.64086 Alpha virt. eigenvalues -- 2.65612 2.65612 2.66531 2.66531 2.70997 Alpha virt. eigenvalues -- 2.70997 2.72188 2.72188 2.73868 2.73868 Alpha virt. eigenvalues -- 2.73975 2.73975 2.78382 2.78382 2.81692 Alpha virt. eigenvalues -- 2.83074 2.83074 2.83520 2.83520 2.83838 Alpha virt. eigenvalues -- 2.83838 2.84312 2.84312 2.85354 2.85354 Alpha virt. eigenvalues -- 2.88461 2.88594 2.90666 2.90666 2.92459 Alpha virt. eigenvalues -- 2.92459 2.92850 2.92850 2.93125 2.93125 Alpha virt. eigenvalues -- 2.93338 2.93338 2.94174 2.94174 2.96098 Alpha virt. eigenvalues -- 2.96098 2.96499 2.97666 2.98338 2.98338 Alpha virt. eigenvalues -- 3.00275 3.00275 3.00803 3.00803 3.01038 Alpha virt. eigenvalues -- 3.01038 3.01316 3.01316 3.02919 3.02919 Alpha virt. eigenvalues -- 3.05509 3.05509 3.06102 3.06102 3.10174 Alpha virt. eigenvalues -- 3.10174 3.12192 3.12192 3.12312 3.15041 Alpha virt. eigenvalues -- 3.15041 3.15237 3.15237 3.15249 3.15249 Alpha virt. eigenvalues -- 3.16982 3.16982 3.17368 3.17368 3.18033 Alpha virt. eigenvalues -- 3.18033 3.20590 3.20590 3.23422 3.23422 Alpha virt. eigenvalues -- 3.25072 3.25072 3.26263 3.26263 3.28119 Alpha virt. eigenvalues -- 3.28119 3.34096 3.34096 3.36787 3.36800 Alpha virt. eigenvalues -- 3.36800 3.37296 3.37296 3.38847 3.38958 Alpha virt. eigenvalues -- 3.38958 3.41221 3.41221 3.41911 3.41911 Alpha virt. eigenvalues -- 3.44898 3.44898 3.45404 3.45404 3.46574 Alpha virt. eigenvalues -- 3.46574 3.51219 3.51219 3.52722 3.52722 Alpha virt. eigenvalues -- 3.53461 3.55263 3.55263 3.57236 3.57236 Alpha virt. eigenvalues -- 3.59514 3.59514 3.62000 3.62000 3.63182 Alpha virt. eigenvalues -- 3.64082 3.64082 3.66222 3.66222 3.67300 Alpha virt. eigenvalues -- 3.67300 3.67827 3.67827 3.68698 3.68698 Alpha virt. eigenvalues -- 3.69385 3.69385 3.69559 3.84500 3.84500 Alpha virt. eigenvalues -- 3.90975 3.90975 3.94251 3.94251 3.95561 Alpha virt. eigenvalues -- 3.95561 4.00147 4.07659 4.07659 4.14851 Alpha virt. eigenvalues -- 4.16932 4.16932 4.24153 4.24153 4.28167 Alpha virt. eigenvalues -- 4.28167 4.34289 4.34289 4.34658 4.39784 Alpha virt. eigenvalues -- 4.39784 4.43136 4.43136 4.43583 4.49140 Alpha virt. eigenvalues -- 4.49140 4.52735 4.52735 4.66429 4.66429 Alpha virt. eigenvalues -- 4.67259 4.67259 4.73199 4.73199 4.83944 Alpha virt. eigenvalues -- 4.83944 4.90397 4.90397 4.93692 4.94520 Alpha virt. eigenvalues -- 4.94520 4.97038 4.97038 5.00508 5.00508 Alpha virt. eigenvalues -- 5.02982 5.02982 5.16551 5.16551 5.18453 Alpha virt. eigenvalues -- 5.21092 5.22339 5.22393 5.22393 5.24420 Alpha virt. eigenvalues -- 5.24420 5.30112 5.30112 5.30322 5.30322 Alpha virt. eigenvalues -- 5.30658 5.30658 5.32615 5.32615 5.33920 Alpha virt. eigenvalues -- 5.41214 5.41214 5.42027 5.43633 5.43633 Alpha virt. eigenvalues -- 5.47890 5.47890 5.71790 5.71790 5.87751 Alpha virt. eigenvalues -- 5.87751 5.95348 6.07874 6.07874 6.27040 Alpha virt. eigenvalues -- 6.27040 6.35547 6.35547 6.44104 6.44104 Alpha virt. eigenvalues -- 23.15117 23.45512 23.45512 23.89580 23.89580 Alpha virt. eigenvalues -- 24.14490 24.14490 24.19141 24.19141 24.19237 Alpha virt. eigenvalues -- 24.42874 24.42874 24.53850 24.53850 24.91969 Alpha virt. eigenvalues -- 24.91969 25.07915 25.07915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740127 0.667376 0.667376 -0.051047 -0.051047 0.013465 2 C 0.667376 4.740127 -0.051047 0.667376 0.013465 -0.051047 3 C 0.667376 -0.051047 4.740127 0.013465 0.667376 0.000441 4 C -0.051047 0.667376 0.013465 4.740127 0.000441 0.667376 5 C -0.051047 0.013465 0.667376 0.000441 4.740127 -0.000376 6 C 0.013465 -0.051047 0.000441 0.667376 -0.000376 4.740127 7 C 0.013465 0.000441 -0.051047 -0.000376 0.667376 0.000063 8 C 0.000441 0.013465 -0.000376 -0.051047 0.000063 0.667376 9 C 0.000441 -0.000376 0.013465 0.000063 -0.051047 0.000015 10 C -0.000376 0.000441 0.000063 0.013465 0.000015 -0.051047 11 C -0.000376 0.000063 0.000441 0.000015 0.013465 -0.000001 12 C 0.000063 -0.000376 0.000015 0.000441 -0.000001 0.013465 13 C 0.000063 0.000015 -0.000376 -0.000001 0.000441 0.000002 14 C 0.000015 0.000063 -0.000001 -0.000376 0.000002 0.000441 15 C 0.000015 -0.000001 0.000063 0.000002 -0.000376 -0.000001 16 C -0.000001 0.000015 0.000002 0.000063 -0.000001 -0.000376 17 C -0.000001 0.000002 0.000015 -0.000001 0.000063 0.000015 18 C 0.000002 -0.000001 -0.000001 0.000015 0.000015 0.000063 7 8 9 10 11 12 1 C 0.013465 0.000441 0.000441 -0.000376 -0.000376 0.000063 2 C 0.000441 0.013465 -0.000376 0.000441 0.000063 -0.000376 3 C -0.051047 -0.000376 0.013465 0.000063 0.000441 0.000015 4 C -0.000376 -0.051047 0.000063 0.013465 0.000015 0.000441 5 C 0.667376 0.000063 -0.051047 0.000015 0.013465 -0.000001 6 C 0.000063 0.667376 0.000015 -0.051047 -0.000001 0.013465 7 C 4.740127 0.000015 0.667376 -0.000001 -0.051047 0.000002 8 C 0.000015 4.740127 -0.000001 0.667376 0.000002 -0.051047 9 C 0.667376 -0.000001 4.740127 0.000002 0.667376 -0.000001 10 C -0.000001 0.667376 0.000002 4.740127 -0.000001 0.667376 11 C -0.051047 0.000002 0.667376 -0.000001 4.740127 0.000015 12 C 0.000002 -0.051047 -0.000001 0.667376 0.000015 4.740127 13 C 0.013465 -0.000001 -0.051047 0.000015 0.667376 0.000063 14 C -0.000001 0.013465 0.000015 -0.051047 0.000063 0.667376 15 C 0.000441 0.000015 0.013465 0.000063 -0.051047 -0.000376 16 C 0.000015 0.000441 0.000063 0.013465 -0.000376 -0.051047 17 C -0.000376 0.000063 0.000441 -0.000376 0.013465 0.000441 18 C 0.000063 -0.000376 -0.000376 0.000441 0.000441 0.013465 13 14 15 16 17 18 1 C 0.000063 0.000015 0.000015 -0.000001 -0.000001 0.000002 2 C 0.000015 0.000063 -0.000001 0.000015 0.000002 -0.000001 3 C -0.000376 -0.000001 0.000063 0.000002 0.000015 -0.000001 4 C -0.000001 -0.000376 0.000002 0.000063 -0.000001 0.000015 5 C 0.000441 0.000002 -0.000376 -0.000001 0.000063 0.000015 6 C 0.000002 0.000441 -0.000001 -0.000376 0.000015 0.000063 7 C 0.013465 -0.000001 0.000441 0.000015 -0.000376 0.000063 8 C -0.000001 0.013465 0.000015 0.000441 0.000063 -0.000376 9 C -0.051047 0.000015 0.013465 0.000063 0.000441 -0.000376 10 C 0.000015 -0.051047 0.000063 0.013465 -0.000376 0.000441 11 C 0.667376 0.000063 -0.051047 -0.000376 0.013465 0.000441 12 C 0.000063 0.667376 -0.000376 -0.051047 0.000441 0.013465 13 C 4.740127 -0.000376 0.667376 0.000441 -0.051047 0.013465 14 C -0.000376 4.740127 0.000441 0.667376 0.013465 -0.051047 15 C 0.667376 0.000441 4.740127 0.013465 0.667376 -0.051047 16 C 0.000441 0.667376 0.013465 4.740127 -0.051047 0.667376 17 C -0.051047 0.013465 0.667376 -0.051047 4.740127 0.667376 18 C 0.013465 -0.051047 -0.051047 0.667376 0.667376 4.740127 Mulliken charges: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 Electronic spatial extent (au): = 5433.2021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.0968 YY= -98.0968 ZZ= -100.3807 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7613 YY= 0.7613 ZZ= -1.5226 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4161.7635 YYYY= -4161.7635 ZZZZ= -114.0175 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1387.2545 XXZZ= -722.5933 YYZZ= -722.5933 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.057846721146D+02 E-N=-3.196786473627D+03 KE= 6.806620233617D+02 Symmetry AG KE= 1.845753889435D+02 Symmetry B1G KE= 1.470740618910D+02 Symmetry B2G KE= 4.353027746673D+00 Symmetry B3G KE= 4.353027746673D+00 Symmetry AU KE= 4.588895663220D+00 Symmetry B1U KE= 6.642033577785D+00 Symmetry B2U KE= 1.787746274696D+02 Symmetry B3U KE= 1.503009603232D+02 1\1\GINC-CX1-105-2-2\FOpt\RPBEQIDH-FC\def2TZVPP\C18\RZEPA\29-Aug-2019\ 0\\# PBEQIDH/def2tzvpp opt freq integral=(acc2e=14,grid=ultrafine) scf =conver=10\\c18.mol\\0,1\C,-2.3631341847,2.8162736503,0.\C,-1.25739743 78,3.4546710598,0.\C,-3.1838420728,1.8381920747,0.\C,-0.0000000027,3.6 763841541,0.\C,-3.6205316184,0.6383974061,0.\C,1.2573974328,3.45467106 17,0.\C,-3.6205316175,-0.6383974114,0.\C,2.3631341806,2.8162736537,0.\ C,-3.1838420701,-1.8381920794,0.\C,3.1838420701,1.8381920794,0.\C,-2.3 631341806,-2.8162736537,0.\C,3.6205316175,0.6383974114,0.\C,-1.2573974 328,-3.4546710617,0.\C,3.6205316184,-0.6383974061,0.\C,0.0000000027,-3 .6763841541,0.\C,3.1838420728,-1.8381920747,0.\C,1.2573974378,-3.45467 10598,0.\C,2.3631341847,-2.8162736503,0.\\Version=ES64L-G16RevA.03\HF= -683.5063862\MP2=-684.6098459\RMSD=4.760e-11\RMSF=1.293e-05\Dipole=0., 0.,0.\PG=D18H [9C2'(C1.C1)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 6 hours 15 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 23 minutes 44.5 seconds. File lengths (MBytes): RWF= 26826 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 29 08:56:13 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEQIDH(FC)/def2TZVPP Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=1,14=-4,25=1,27=14,30=1,70=2,71=2,74=-79,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=3,8=1,10=1,19=11,30=-1,87=14/1; 9/15=3,16=-3,87=14/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3,87=14/1,2,10; 10/6=2,21=1,87=14/2; 8/6=4,8=1,10=1,19=11,30=-1,87=14/11,4; 10/5=1,20=4,87=14/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,87=14/2,10,12; 6/7=2,8=2,9=2,10=2,87=14/1; 7/8=1,10=1,12=2,25=1,44=2,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------- c18.mol ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-2.3631341847,2.8162736503,0. C,0,-1.2573974378,3.4546710598,0. C,0,-3.1838420728,1.8381920747,0. C,0,-0.0000000027,3.6763841541,0. C,0,-3.6205316184,0.6383974061,0. C,0,1.2573974328,3.4546710617,0. C,0,-3.6205316175,-0.6383974114,0. C,0,2.3631341806,2.8162736537,0. C,0,-3.1838420701,-1.8381920794,0. C,0,3.1838420701,1.8381920794,0. C,0,-2.3631341806,-2.8162736537,0. C,0,3.6205316175,0.6383974114,0. C,0,-1.2573974328,-3.4546710617,0. C,0,3.6205316184,-0.6383974061,0. C,0,0.0000000027,-3.6763841541,0. C,0,3.1838420728,-1.8381920747,0. C,0,1.2573974378,-3.4546710598,0. C,0,2.3631341847,-2.8162736503,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2768 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2768 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2768 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.2768 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.2768 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2768 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.2768 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.2768 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.2768 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2768 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.2768 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.2768 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.2768 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.2768 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.2768 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.2768 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.2768 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2768 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 160.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 160.0 calculate D2E/DX2 analytically ! ! A3 A(1,3,5) 160.0 calculate D2E/DX2 analytically ! ! A4 A(2,4,6) 160.0 calculate D2E/DX2 analytically ! ! A5 A(3,5,7) 160.0 calculate D2E/DX2 analytically ! ! A6 A(4,6,8) 160.0 calculate D2E/DX2 analytically ! ! A7 A(5,7,9) 160.0 calculate D2E/DX2 analytically ! ! A8 A(6,8,10) 160.0 calculate D2E/DX2 analytically ! ! A9 A(7,9,11) 160.0 calculate D2E/DX2 analytically ! ! A10 A(8,10,12) 160.0 calculate D2E/DX2 analytically ! ! A11 A(9,11,13) 160.0 calculate D2E/DX2 analytically ! ! A12 A(10,12,14) 160.0 calculate D2E/DX2 analytically ! ! A13 A(11,13,15) 160.0 calculate D2E/DX2 analytically ! ! A14 A(12,14,16) 160.0 calculate D2E/DX2 analytically ! ! A15 A(13,15,17) 160.0 calculate D2E/DX2 analytically ! ! A16 A(14,16,18) 160.0 calculate D2E/DX2 analytically ! ! A17 A(15,17,18) 160.0 calculate D2E/DX2 analytically ! ! A18 A(16,18,17) 160.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,5,7,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,7,9,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,8,10,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,11,13,15) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D14 D(11,13,15,17) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,14,16,18) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,16,18,17) 0.0 calculate D2E/DX2 analytically ! ! D18 D(15,17,18,16) 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 -2.363134 2.816274 -0.000000 2 6 0 -1.257397 3.454671 -0.000000 3 6 0 -3.183842 1.838192 -0.000000 4 6 0 -0.000000 3.676384 -0.000000 5 6 0 -3.620532 0.638397 -0.000000 6 6 0 1.257397 3.454671 -0.000000 7 6 0 -3.620532 -0.638397 -0.000000 8 6 0 2.363134 2.816274 -0.000000 9 6 0 -3.183842 -1.838192 -0.000000 10 6 0 3.183842 1.838192 -0.000000 11 6 0 -2.363134 -2.816274 -0.000000 12 6 0 3.620532 0.638397 -0.000000 13 6 0 -1.257397 -3.454671 -0.000000 14 6 0 3.620532 -0.638397 -0.000000 15 6 0 0.000000 -3.676384 -0.000000 16 6 0 3.183842 -1.838192 -0.000000 17 6 0 1.257397 -3.454671 -0.000000 18 6 0 2.363134 -2.816274 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.276795 0.000000 3 C 1.276795 2.514795 0.000000 4 C 2.514795 1.276795 3.676384 0.000000 5 C 2.514795 3.676384 1.276795 4.726268 0.000000 6 C 3.676384 2.514795 4.726268 1.276795 5.632547 7 C 3.676384 4.726268 2.514795 5.632547 1.276795 8 C 4.726268 3.676384 5.632547 2.514795 6.367684 9 C 4.726268 5.632547 3.676384 6.367684 2.514795 10 C 5.632547 4.726268 6.367684 3.676384 6.909342 11 C 5.632547 6.367684 4.726268 6.909342 3.676384 12 C 6.367684 5.632547 6.909342 4.726268 7.241063 13 C 6.367684 6.909342 5.632547 7.241063 4.726268 14 C 6.909342 6.367684 7.241063 5.632547 7.352768 15 C 6.909342 7.241063 6.367684 7.352768 5.632547 16 C 7.241063 6.909342 7.352768 6.367684 7.241063 17 C 7.241063 7.352768 6.909342 7.241063 6.367684 18 C 7.352768 7.241063 7.241063 6.909342 6.909342 6 7 8 9 10 6 C 0.000000 7 C 6.367684 0.000000 8 C 1.276795 6.909342 0.000000 9 C 6.909342 1.276795 7.241063 0.000000 10 C 2.514795 7.241063 1.276795 7.352768 0.000000 11 C 7.241063 2.514795 7.352768 1.276795 7.241063 12 C 3.676384 7.352768 2.514795 7.241063 1.276795 13 C 7.352768 3.676384 7.241063 2.514795 6.909342 14 C 4.726268 7.241063 3.676384 6.909342 2.514795 15 C 7.241063 4.726268 6.909342 3.676384 6.367684 16 C 5.632547 6.909342 4.726268 6.367684 3.676384 17 C 6.909342 5.632547 6.367684 4.726268 5.632547 18 C 6.367684 6.367684 5.632547 5.632547 4.726268 11 12 13 14 15 11 C 0.000000 12 C 6.909342 0.000000 13 C 1.276795 6.367684 0.000000 14 C 6.367684 1.276795 5.632547 0.000000 15 C 2.514795 5.632547 1.276795 4.726268 0.000000 16 C 5.632547 2.514795 4.726268 1.276795 3.676384 17 C 3.676384 4.726268 2.514795 3.676384 1.276795 18 C 4.726268 3.676384 3.676384 2.514795 2.514795 16 17 18 16 C 0.000000 17 C 2.514795 0.000000 18 C 1.276795 1.276795 0.000000 No symmetry labels for this point group. Stoichiometry C18 Framework group D18H[9C2'(C.C)] Deg. of freedom 1 Full point group D18H NOp 72 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.676384 0.000000 2 6 0 1.257397 3.454671 0.000000 3 6 0 -1.257397 3.454671 0.000000 4 6 0 2.363134 2.816274 0.000000 5 6 0 -2.363134 2.816274 0.000000 6 6 0 3.183842 1.838192 0.000000 7 6 0 -3.183842 1.838192 0.000000 8 6 0 3.620532 0.638397 0.000000 9 6 0 -3.620532 0.638397 0.000000 10 6 0 3.620532 -0.638397 0.000000 11 6 0 -3.620532 -0.638397 0.000000 12 6 0 3.183842 -1.838192 0.000000 13 6 0 -3.183842 -1.838192 0.000000 14 6 0 2.363134 -2.816274 0.000000 15 6 0 -2.363134 -2.816274 0.000000 16 6 0 1.257397 -3.454671 0.000000 17 6 0 -1.257397 -3.454671 0.000000 18 6 0 -0.000000 -3.676384 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3462196 0.3462196 0.1731098 Standard basis: def2TZVPP (5D, 7F) There are 117 symmetry adapted cartesian basis functions of AG symmetry. There are 108 symmetry adapted cartesian basis functions of B1G symmetry. There are 47 symmetry adapted cartesian basis functions of B2G symmetry. There are 52 symmetry adapted cartesian basis functions of B3G symmetry. There are 47 symmetry adapted cartesian basis functions of AU symmetry. There are 52 symmetry adapted cartesian basis functions of B1U symmetry. There are 117 symmetry adapted cartesian basis functions of B2U symmetry. There are 108 symmetry adapted cartesian basis functions of B3U symmetry. There are 98 symmetry adapted basis functions of AG symmetry. There are 91 symmetry adapted basis functions of B1G symmetry. There are 43 symmetry adapted basis functions of B2G symmetry. There are 47 symmetry adapted basis functions of B3G symmetry. There are 43 symmetry adapted basis functions of AU symmetry. There are 47 symmetry adapted basis functions of B1U symmetry. There are 98 symmetry adapted basis functions of B2U symmetry. There are 91 symmetry adapted basis functions of B3U symmetry. 558 basis functions, 918 primitive gaussians, 648 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 805.7846721146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 558 RedAO= T EigKep= 2.43D-06 NBF= 98 91 43 47 43 47 98 91 NBsUse= 557 1.00D-06 EigRej= 2.52D-08 NBFU= 98 90 43 47 43 47 98 91 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. SCF Done: E(RPBEQIDH) = -683.506386197 A.U. after 1 cycles NFock= 1 Conv=0.44D-11 -V/T= 2.0042 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 557 NBasis= 558 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 539 NOA= 36 NOB= 36 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.93721443D+02 DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Disk-based method using ON**2 memory for 36 occupieds at a time. Permanent disk used for amplitudes= 918442287 words. Estimated scratch disk usage= 3829947090 words. Actual scratch disk usage= 3704495314 words. JobTyp=1 Pass 1: I= 19 to 54 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3723105557D+00 E2= -0.1662566019D+00 alpha-beta T2 = 0.1347912665D+01 E2= -0.7709464735D+00 beta-beta T2 = 0.3723105557D+00 E2= -0.1662566019D+00 E2(PBEQIDH) = -0.1103459677D+01 E(PBEQIDH) = -0.68460984587474D+03 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 15 by ecpmxn. G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. 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=111111111111111111 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 4.77D-14 1.75D-09 XBig12= 1.40D+03 1.91D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.77D-14 1.75D-09 XBig12= 1.77D+02 3.15D+00. 54 vectors produced by pass 2 Test12= 4.77D-14 1.75D-09 XBig12= 8.79D+00 7.52D-01. 54 vectors produced by pass 3 Test12= 4.77D-14 1.75D-09 XBig12= 3.31D-01 1.24D-01. 54 vectors produced by pass 4 Test12= 4.77D-14 1.75D-09 XBig12= 3.69D-03 1.19D-02. 54 vectors produced by pass 5 Test12= 4.77D-14 1.75D-09 XBig12= 2.49D-05 9.59D-04. 54 vectors produced by pass 6 Test12= 4.77D-14 1.75D-09 XBig12= 2.25D-07 9.87D-05. 53 vectors produced by pass 7 Test12= 4.77D-14 1.75D-09 XBig12= 1.65D-09 7.53D-06. 13 vectors produced by pass 8 Test12= 4.77D-14 1.75D-09 XBig12= 5.80D-12 4.71D-07. 2 vectors produced by pass 9 Test12= 4.77D-14 1.75D-09 XBig12= 1.96D-14 3.26D-08. 2 vectors produced by pass 10 Test12= 4.77D-14 1.75D-09 XBig12= 6.06D-17 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 448 with 57 vectors. 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. MDV= 2883584000. DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1475548488 In DefCFB: NBatch= 1 ICI= 54 ICA=503 LFMax= 56 Large arrays: LIAPS= 39214974528 LIARS= 4435445952 words. Semi-Direct transformation. ModeAB= 4 MOrb= 54 LenV= 2875335334 LASXX= 4387619691 LTotXX= 4387619691 LenRXX= 8799113862 LTotAB= 4411494171 MaxLAS= 1235303460 LenRXY= 0 NonZer= 13186733553 LenScr= 26476894208 LnRSAI= 1235303460 LnScr1= 1860221952 LExtra= 0 Total= 38371533482 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 54. (rs|ai) integrals will be sorted in core. DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Spin components of T(2) and E(2): alpha-alpha T2 = 0.3723105557D+00 E2= -0.1662566019D+00 alpha-beta T2 = 0.1347912665D+01 E2= -0.7709464735D+00 beta-beta T2 = 0.3723105557D+00 E2= -0.1662566019D+00 E2(PBEQIDH) = -0.1103459677D+01 E(PBEQIDH) = -0.68460984587474D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.11D-03 Max=5.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-04 Max=8.24D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-05 Max=5.06D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-06 Max=3.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.80D-08 Max=2.31D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.45D-09 Max=2.56D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.41D-10 Max=2.78D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.43D-10 Max=2.34D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-10 Max=6.50D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.97D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.01D-11 Max=3.56D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. 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. DoSCS=T DFT=T ScalE2(SS,OS)= 0.333400 0.333400 Would need an additional 41469303545 words for in-memory AO integral storage. DD1Dir will call FoFJK 23 times, MxPair= 192 NAB= 1485 NAA= 1431 NBB= 0 NumPrc= 16. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 192 IRICut= 240 DoRegI=T DoRafI=T ISym2E=-1 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 192 NMatS0= 0 NMatT0= 96 NMatD0= 192 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff kept on since 36.77% of shell-pairs survive, threshold= 0.20 IRatSp=37. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.89829 -10.89818 -10.89818 -10.89785 -10.89785 Alpha occ. eigenvalues -- -10.89735 -10.89735 -10.89671 -10.89671 -10.89601 Alpha occ. eigenvalues -- -10.89601 -10.89537 -10.89537 -10.89484 -10.89484 Alpha occ. eigenvalues -- -10.89450 -10.89450 -10.89438 -1.06962 -1.06060 Alpha occ. eigenvalues -- -1.06060 -1.03427 -1.03427 -0.99271 -0.99271 Alpha occ. eigenvalues -- -0.93922 -0.93922 -0.87835 -0.87835 -0.81720 Alpha occ. eigenvalues -- -0.81720 -0.76246 -0.76246 -0.72310 -0.72310 Alpha occ. eigenvalues -- -0.70852 -0.53750 -0.53696 -0.52219 -0.52219 Alpha occ. eigenvalues -- -0.52217 -0.52217 -0.47737 -0.47737 -0.47596 Alpha occ. eigenvalues -- -0.47596 -0.40037 -0.40037 -0.39702 -0.39702 Alpha occ. eigenvalues -- -0.28423 -0.28423 -0.27944 -0.27944 Alpha virt. eigenvalues -- -0.08857 -0.08857 -0.08759 -0.08759 0.04458 Alpha virt. eigenvalues -- 0.04458 0.06192 0.06192 0.08764 0.08764 Alpha virt. eigenvalues -- 0.11916 0.11916 0.12266 0.13150 0.13150 Alpha virt. eigenvalues -- 0.15586 0.15586 0.15802 0.15802 0.15802 Alpha virt. eigenvalues -- 0.20511 0.20511 0.20902 0.20902 0.22933 Alpha virt. eigenvalues -- 0.23360 0.24833 0.24833 0.25564 0.25564 Alpha virt. eigenvalues -- 0.28537 0.28537 0.28731 0.28731 0.32467 Alpha virt. eigenvalues -- 0.32467 0.33426 0.33426 0.33641 0.33641 Alpha virt. eigenvalues -- 0.37318 0.37318 0.38930 0.38930 0.40267 Alpha virt. eigenvalues -- 0.40267 0.40563 0.42950 0.42950 0.44973 Alpha virt. eigenvalues -- 0.44973 0.45345 0.45345 0.46008 0.46008 Alpha virt. eigenvalues -- 0.46286 0.46286 0.46328 0.46328 0.47496 Alpha virt. eigenvalues -- 0.47496 0.48861 0.48861 0.49980 0.49980 Alpha virt. eigenvalues -- 0.51506 0.51506 0.52441 0.52441 0.53121 Alpha virt. eigenvalues -- 0.53464 0.55309 0.55327 0.55952 0.55952 Alpha virt. eigenvalues -- 0.56631 0.56631 0.56691 0.56691 0.57212 Alpha virt. eigenvalues -- 0.57212 0.58344 0.58344 0.60767 0.60767 Alpha virt. eigenvalues -- 0.61366 0.61843 0.61843 0.62126 0.62126 Alpha virt. eigenvalues -- 0.64394 0.64394 0.65478 0.65478 0.68084 Alpha virt. eigenvalues -- 0.68084 0.69529 0.69529 0.69939 0.69939 Alpha virt. eigenvalues -- 0.71694 0.71694 0.72303 0.76677 0.76677 Alpha virt. eigenvalues -- 0.76889 0.76889 0.77297 0.77297 0.78636 Alpha virt. eigenvalues -- 0.78636 0.82134 0.82134 0.84559 0.84559 Alpha virt. eigenvalues -- 0.85259 0.88435 0.88435 0.89752 0.92134 Alpha virt. eigenvalues -- 0.92134 0.92794 0.94852 0.94852 0.96147 Alpha virt. eigenvalues -- 0.96147 1.03173 1.04097 1.04097 1.07905 Alpha virt. eigenvalues -- 1.07905 1.09173 1.09173 1.09391 1.09391 Alpha virt. eigenvalues -- 1.10597 1.10597 1.19878 1.19878 1.22208 Alpha virt. eigenvalues -- 1.22208 1.22686 1.22686 1.27093 1.27093 Alpha virt. eigenvalues -- 1.30701 1.30701 1.33517 1.33517 1.38151 Alpha virt. eigenvalues -- 1.38151 1.41142 1.42768 1.42768 1.43497 Alpha virt. eigenvalues -- 1.43497 1.44151 1.44151 1.44865 1.47272 Alpha virt. eigenvalues -- 1.47272 1.49168 1.49168 1.50309 1.50736 Alpha virt. eigenvalues -- 1.50736 1.50951 1.51868 1.51868 1.52199 Alpha virt. eigenvalues -- 1.52896 1.52896 1.53682 1.53682 1.54920 Alpha virt. eigenvalues -- 1.54920 1.55956 1.55956 1.58995 1.58995 Alpha virt. eigenvalues -- 1.59845 1.59845 1.60100 1.60100 1.64619 Alpha virt. eigenvalues -- 1.64619 1.64756 1.64756 1.67374 1.67374 Alpha virt. eigenvalues -- 1.67871 1.67871 1.68656 1.68656 1.73378 Alpha virt. eigenvalues -- 1.73378 1.73652 1.73652 1.76370 1.76370 Alpha virt. eigenvalues -- 1.76939 1.76939 1.77357 1.77357 1.80712 Alpha virt. eigenvalues -- 1.82632 1.82632 1.85053 1.85053 1.88029 Alpha virt. eigenvalues -- 1.88029 1.88044 1.88044 1.88594 1.88594 Alpha virt. eigenvalues -- 1.88761 1.88761 1.89197 1.92641 1.92641 Alpha virt. eigenvalues -- 1.99213 2.02730 2.02730 2.07910 2.07910 Alpha virt. eigenvalues -- 2.12761 2.12761 2.15205 2.15205 2.21711 Alpha virt. eigenvalues -- 2.21711 2.22616 2.23390 2.23390 2.32950 Alpha virt. eigenvalues -- 2.32950 2.33370 2.33370 2.41043 2.42749 Alpha virt. eigenvalues -- 2.43777 2.45524 2.50434 2.50533 2.51893 Alpha virt. eigenvalues -- 2.51893 2.52066 2.52066 2.52364 2.52364 Alpha virt. eigenvalues -- 2.54797 2.56562 2.56562 2.56723 2.56723 Alpha virt. eigenvalues -- 2.58392 2.58392 2.62788 2.62788 2.63781 Alpha virt. eigenvalues -- 2.63781 2.63949 2.63949 2.64086 2.64086 Alpha virt. eigenvalues -- 2.65612 2.65612 2.66531 2.66531 2.70997 Alpha virt. eigenvalues -- 2.70997 2.72188 2.72188 2.73868 2.73868 Alpha virt. eigenvalues -- 2.73975 2.73975 2.78382 2.78382 2.81692 Alpha virt. eigenvalues -- 2.83074 2.83074 2.83520 2.83520 2.83838 Alpha virt. eigenvalues -- 2.83838 2.84312 2.84312 2.85354 2.85354 Alpha virt. eigenvalues -- 2.88461 2.88594 2.90666 2.90666 2.92459 Alpha virt. eigenvalues -- 2.92459 2.92850 2.92850 2.93125 2.93125 Alpha virt. eigenvalues -- 2.93338 2.93338 2.94174 2.94174 2.96098 Alpha virt. eigenvalues -- 2.96098 2.96499 2.97666 2.98338 2.98338 Alpha virt. eigenvalues -- 3.00275 3.00275 3.00803 3.00803 3.01038 Alpha virt. eigenvalues -- 3.01038 3.01316 3.01316 3.02919 3.02919 Alpha virt. eigenvalues -- 3.05509 3.05509 3.06102 3.06102 3.10174 Alpha virt. eigenvalues -- 3.10174 3.12192 3.12192 3.12312 3.15041 Alpha virt. eigenvalues -- 3.15041 3.15237 3.15237 3.15249 3.15249 Alpha virt. eigenvalues -- 3.16982 3.16982 3.17368 3.17368 3.18033 Alpha virt. eigenvalues -- 3.18033 3.20590 3.20590 3.23422 3.23422 Alpha virt. eigenvalues -- 3.25072 3.25072 3.26263 3.26263 3.28119 Alpha virt. eigenvalues -- 3.28119 3.34096 3.34096 3.36787 3.36800 Alpha virt. eigenvalues -- 3.36800 3.37296 3.37296 3.38847 3.38958 Alpha virt. eigenvalues -- 3.38958 3.41221 3.41221 3.41911 3.41911 Alpha virt. eigenvalues -- 3.44898 3.44898 3.45404 3.45404 3.46574 Alpha virt. eigenvalues -- 3.46574 3.51219 3.51219 3.52722 3.52722 Alpha virt. eigenvalues -- 3.53461 3.55263 3.55263 3.57236 3.57236 Alpha virt. eigenvalues -- 3.59514 3.59514 3.62000 3.62000 3.63182 Alpha virt. eigenvalues -- 3.64082 3.64082 3.66222 3.66222 3.67300 Alpha virt. eigenvalues -- 3.67300 3.67827 3.67827 3.68698 3.68698 Alpha virt. eigenvalues -- 3.69385 3.69385 3.69559 3.84500 3.84500 Alpha virt. eigenvalues -- 3.90975 3.90975 3.94251 3.94251 3.95561 Alpha virt. eigenvalues -- 3.95561 4.00147 4.07659 4.07659 4.14851 Alpha virt. eigenvalues -- 4.16932 4.16932 4.24153 4.24153 4.28167 Alpha virt. eigenvalues -- 4.28167 4.34289 4.34289 4.34658 4.39784 Alpha virt. eigenvalues -- 4.39784 4.43136 4.43136 4.43583 4.49140 Alpha virt. eigenvalues -- 4.49140 4.52735 4.52735 4.66429 4.66429 Alpha virt. eigenvalues -- 4.67259 4.67259 4.73199 4.73199 4.83944 Alpha virt. eigenvalues -- 4.83944 4.90397 4.90397 4.93692 4.94520 Alpha virt. eigenvalues -- 4.94520 4.97038 4.97038 5.00508 5.00508 Alpha virt. eigenvalues -- 5.02982 5.02982 5.16551 5.16551 5.18453 Alpha virt. eigenvalues -- 5.21092 5.22339 5.22393 5.22393 5.24420 Alpha virt. eigenvalues -- 5.24420 5.30112 5.30112 5.30322 5.30322 Alpha virt. eigenvalues -- 5.30658 5.30658 5.32615 5.32615 5.33920 Alpha virt. eigenvalues -- 5.41214 5.41214 5.42027 5.43633 5.43633 Alpha virt. eigenvalues -- 5.47890 5.47890 5.71790 5.71790 5.87751 Alpha virt. eigenvalues -- 5.87751 5.95348 6.07874 6.07874 6.27040 Alpha virt. eigenvalues -- 6.27040 6.35547 6.35547 6.44104 6.44104 Alpha virt. eigenvalues -- 23.15117 23.45512 23.45512 23.89580 23.89580 Alpha virt. eigenvalues -- 24.14490 24.14490 24.19141 24.19141 24.19237 Alpha virt. eigenvalues -- 24.42874 24.42874 24.53850 24.53850 24.91969 Alpha virt. eigenvalues -- 24.91969 25.07915 25.07915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740127 0.667376 0.667376 -0.051047 -0.051047 0.013465 2 C 0.667376 4.740127 -0.051047 0.667376 0.013465 -0.051047 3 C 0.667376 -0.051047 4.740127 0.013465 0.667376 0.000441 4 C -0.051047 0.667376 0.013465 4.740127 0.000441 0.667376 5 C -0.051047 0.013465 0.667376 0.000441 4.740127 -0.000376 6 C 0.013465 -0.051047 0.000441 0.667376 -0.000376 4.740127 7 C 0.013465 0.000441 -0.051047 -0.000376 0.667376 0.000063 8 C 0.000441 0.013465 -0.000376 -0.051047 0.000063 0.667376 9 C 0.000441 -0.000376 0.013465 0.000063 -0.051047 0.000015 10 C -0.000376 0.000441 0.000063 0.013465 0.000015 -0.051047 11 C -0.000376 0.000063 0.000441 0.000015 0.013465 -0.000001 12 C 0.000063 -0.000376 0.000015 0.000441 -0.000001 0.013465 13 C 0.000063 0.000015 -0.000376 -0.000001 0.000441 0.000002 14 C 0.000015 0.000063 -0.000001 -0.000376 0.000002 0.000441 15 C 0.000015 -0.000001 0.000063 0.000002 -0.000376 -0.000001 16 C -0.000001 0.000015 0.000002 0.000063 -0.000001 -0.000376 17 C -0.000001 0.000002 0.000015 -0.000001 0.000063 0.000015 18 C 0.000002 -0.000001 -0.000001 0.000015 0.000015 0.000063 7 8 9 10 11 12 1 C 0.013465 0.000441 0.000441 -0.000376 -0.000376 0.000063 2 C 0.000441 0.013465 -0.000376 0.000441 0.000063 -0.000376 3 C -0.051047 -0.000376 0.013465 0.000063 0.000441 0.000015 4 C -0.000376 -0.051047 0.000063 0.013465 0.000015 0.000441 5 C 0.667376 0.000063 -0.051047 0.000015 0.013465 -0.000001 6 C 0.000063 0.667376 0.000015 -0.051047 -0.000001 0.013465 7 C 4.740127 0.000015 0.667376 -0.000001 -0.051047 0.000002 8 C 0.000015 4.740127 -0.000001 0.667376 0.000002 -0.051047 9 C 0.667376 -0.000001 4.740127 0.000002 0.667376 -0.000001 10 C -0.000001 0.667376 0.000002 4.740127 -0.000001 0.667376 11 C -0.051047 0.000002 0.667376 -0.000001 4.740127 0.000015 12 C 0.000002 -0.051047 -0.000001 0.667376 0.000015 4.740127 13 C 0.013465 -0.000001 -0.051047 0.000015 0.667376 0.000063 14 C -0.000001 0.013465 0.000015 -0.051047 0.000063 0.667376 15 C 0.000441 0.000015 0.013465 0.000063 -0.051047 -0.000376 16 C 0.000015 0.000441 0.000063 0.013465 -0.000376 -0.051047 17 C -0.000376 0.000063 0.000441 -0.000376 0.013465 0.000441 18 C 0.000063 -0.000376 -0.000376 0.000441 0.000441 0.013465 13 14 15 16 17 18 1 C 0.000063 0.000015 0.000015 -0.000001 -0.000001 0.000002 2 C 0.000015 0.000063 -0.000001 0.000015 0.000002 -0.000001 3 C -0.000376 -0.000001 0.000063 0.000002 0.000015 -0.000001 4 C -0.000001 -0.000376 0.000002 0.000063 -0.000001 0.000015 5 C 0.000441 0.000002 -0.000376 -0.000001 0.000063 0.000015 6 C 0.000002 0.000441 -0.000001 -0.000376 0.000015 0.000063 7 C 0.013465 -0.000001 0.000441 0.000015 -0.000376 0.000063 8 C -0.000001 0.013465 0.000015 0.000441 0.000063 -0.000376 9 C -0.051047 0.000015 0.013465 0.000063 0.000441 -0.000376 10 C 0.000015 -0.051047 0.000063 0.013465 -0.000376 0.000441 11 C 0.667376 0.000063 -0.051047 -0.000376 0.013465 0.000441 12 C 0.000063 0.667376 -0.000376 -0.051047 0.000441 0.013465 13 C 4.740127 -0.000376 0.667376 0.000441 -0.051047 0.013465 14 C -0.000376 4.740127 0.000441 0.667376 0.013465 -0.051047 15 C 0.667376 0.000441 4.740127 0.013465 0.667376 -0.051047 16 C 0.000441 0.667376 0.013465 4.740127 -0.051047 0.667376 17 C -0.051047 0.013465 0.667376 -0.051047 4.740127 0.667376 18 C 0.013465 -0.051047 -0.051047 0.667376 0.667376 4.740127 Mulliken charges: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 3 C -0.000000 4 C -0.000000 5 C -0.000000 6 C -0.000000 7 C -0.000000 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C -0.000000 12 C -0.000000 13 C -0.000000 14 C -0.000000 15 C -0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 APT charges: 1 1 C -0.000004 2 C 0.000007 3 C 0.000007 4 C -0.000010 5 C -0.000010 6 C 0.000006 7 C 0.000006 8 C -0.000001 9 C -0.000001 10 C -0.000001 11 C -0.000001 12 C 0.000006 13 C 0.000006 14 C -0.000010 15 C -0.000010 16 C 0.000007 17 C 0.000007 18 C -0.000004 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000004 2 C 0.000007 3 C 0.000007 4 C -0.000010 5 C -0.000010 6 C 0.000006 7 C 0.000006 8 C -0.000001 9 C -0.000001 10 C -0.000001 11 C -0.000001 12 C 0.000006 13 C 0.000006 14 C -0.000010 15 C -0.000010 16 C 0.000007 17 C 0.000007 18 C -0.000004 Electronic spatial extent (au): = 5433.2021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.0968 YY= -98.0968 ZZ= -100.3807 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7613 YY= 0.7613 ZZ= -1.5226 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4161.7635 YYYY= -4161.7635 ZZZZ= -114.0175 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1387.2545 XXZZ= -722.5933 YYZZ= -722.5933 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.057846721146D+02 E-N=-3.196786473627D+03 KE= 6.806620233620D+02 Symmetry AG KE= 1.845753889438D+02 Symmetry B1G KE= 1.470740618912D+02 Symmetry B2G KE= 4.353027746531D+00 Symmetry B3G KE= 4.353027746531D+00 Symmetry AU KE= 4.588895663132D+00 Symmetry B1U KE= 6.642033577581D+00 Symmetry B2U KE= 1.787746274698D+02 Symmetry B3U KE= 1.503009603234D+02 Exact polarizability: 446.173 -0.000 446.172 -0.000 0.000 82.748 Approx polarizability:1131.904 -0.0001131.904 -0.000 -0.000 102.451 72 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 65376 LenC2= 16993 LenP2D= 38826. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1950 -2.1823 -2.1801 0.0014 0.0018 0.0041 Low frequencies --- 62.7961 62.8129 80.4257 Diagonal vibrational polarizability: 1.4016077 1.4016626 0.0000000 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 -- 62.7961 62.8129 80.4257 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0279 0.0279 0.0457 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.00 0.00 0.30 -0.00 -0.00 0.00 0.33 2 6 -0.17 -0.14 0.00 -0.01 0.25 -0.00 -0.00 0.00 0.26 3 6 -0.17 0.14 -0.00 0.01 0.25 -0.00 -0.00 0.00 0.26 4 6 -0.21 -0.21 0.00 -0.08 0.13 -0.00 -0.00 0.00 0.06 5 6 -0.21 0.21 -0.00 0.08 0.13 0.00 0.00 0.00 0.06 6 6 -0.19 -0.19 0.00 -0.19 0.03 0.00 -0.00 -0.00 -0.17 7 6 -0.19 0.19 0.00 0.19 0.03 0.00 0.00 -0.00 -0.17 8 6 -0.08 -0.15 0.00 -0.29 -0.00 0.00 -0.00 -0.00 -0.31 9 6 -0.08 0.15 0.00 0.29 -0.00 0.00 0.00 -0.00 -0.31 10 6 0.08 -0.15 -0.00 -0.29 0.00 0.00 -0.00 -0.00 -0.31 11 6 0.08 0.15 0.00 0.29 0.00 0.00 0.00 -0.00 -0.31 12 6 0.19 -0.19 0.00 -0.19 -0.03 0.00 -0.00 -0.00 -0.17 13 6 0.19 0.19 0.00 0.19 -0.03 0.00 0.00 -0.00 -0.17 14 6 0.21 -0.21 0.00 -0.08 -0.13 0.00 0.00 -0.00 0.06 15 6 0.21 0.21 -0.00 0.08 -0.13 -0.00 0.00 -0.00 0.06 16 6 0.17 -0.14 0.00 -0.01 -0.25 -0.00 0.00 0.00 0.26 17 6 0.17 0.14 -0.00 0.01 -0.25 -0.00 0.00 0.00 0.26 18 6 0.14 -0.00 -0.00 -0.00 -0.30 -0.00 0.00 0.00 0.33 4 5 6 ?A ?A ?A Frequencies -- 80.4280 167.6672 167.6698 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0457 0.1988 0.1988 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.10 0.00 -0.00 0.00 0.32 -0.00 2 6 -0.00 -0.00 -0.21 -0.14 -0.24 0.00 -0.02 0.18 -0.00 3 6 -0.00 0.00 0.21 -0.14 0.24 -0.00 0.02 0.18 -0.00 4 6 -0.00 -0.00 -0.33 -0.14 -0.24 0.00 -0.17 -0.07 0.00 5 6 -0.00 0.00 0.33 -0.14 0.24 -0.00 0.17 -0.07 0.00 6 6 0.00 -0.00 -0.29 0.05 -0.08 0.00 -0.28 -0.16 0.00 7 6 -0.00 0.00 0.29 0.05 0.08 0.00 0.28 -0.16 0.00 8 6 0.00 -0.00 -0.11 0.28 0.00 0.00 -0.14 -0.11 0.00 9 6 -0.00 0.00 0.11 0.28 -0.00 0.00 0.14 -0.11 0.00 10 6 0.00 0.00 0.11 0.28 -0.00 -0.00 0.14 -0.11 0.00 11 6 -0.00 -0.00 -0.11 0.28 0.00 -0.00 -0.14 -0.11 -0.00 12 6 0.00 0.00 0.29 0.05 0.08 -0.00 0.28 -0.16 -0.00 13 6 -0.00 -0.00 -0.29 0.05 -0.08 -0.00 -0.28 -0.16 -0.00 14 6 0.00 0.00 0.33 -0.14 0.24 -0.00 0.17 -0.07 -0.00 15 6 -0.00 -0.00 -0.33 -0.14 -0.24 0.00 -0.17 -0.07 0.00 16 6 -0.00 0.00 0.21 -0.14 0.24 -0.00 0.02 0.18 -0.00 17 6 -0.00 -0.00 -0.21 -0.14 -0.24 0.00 -0.02 0.18 0.00 18 6 -0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.32 -0.00 7 8 9 ?A ?A ?A Frequencies -- 186.0067 186.0123 290.5477 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.2446 0.2446 0.5969 IR Inten -- 0.0000 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 0.33 -0.00 0.33 -0.00 2 6 -0.00 -0.00 -0.29 -0.00 0.00 0.17 -0.04 0.07 -0.00 3 6 -0.00 0.00 0.29 -0.00 0.00 0.17 0.04 0.08 0.00 4 6 -0.00 -0.00 -0.29 -0.00 -0.00 -0.17 -0.21 -0.22 0.00 5 6 -0.00 0.00 0.29 0.00 -0.00 -0.17 0.21 -0.22 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.33 -0.11 -0.13 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.33 0.11 -0.13 0.00 8 6 0.00 0.00 0.29 0.00 -0.00 -0.17 0.25 0.00 -0.00 9 6 0.00 -0.00 -0.29 0.00 -0.00 -0.17 -0.25 0.00 -0.00 10 6 -0.00 0.00 0.29 0.00 -0.00 0.17 0.25 -0.00 -0.00 11 6 0.00 -0.00 -0.29 -0.00 -0.00 0.17 -0.25 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 0.33 -0.11 0.13 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 0.33 0.11 0.13 0.00 14 6 -0.00 -0.00 -0.29 -0.00 0.00 0.17 -0.21 0.22 0.00 15 6 0.00 0.00 0.29 -0.00 0.00 0.17 0.21 0.22 0.00 16 6 0.00 -0.00 -0.29 -0.00 0.00 -0.17 -0.04 -0.08 0.00 17 6 0.00 0.00 0.29 -0.00 -0.00 -0.17 0.04 -0.07 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.33 0.00 -0.33 0.00 10 11 12 ?A ?A ?A Frequencies -- 290.5484 306.6945 306.6961 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.5969 0.6650 0.6650 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.00 0.00 0.33 0.00 0.00 0.00 2 6 0.12 0.30 -0.00 -0.00 -0.00 0.06 0.00 0.00 0.33 3 6 0.12 -0.30 0.00 -0.00 0.00 0.06 0.00 -0.00 -0.33 4 6 0.02 0.12 -0.00 -0.00 -0.00 -0.31 -0.00 -0.00 0.11 5 6 0.02 -0.13 -0.00 0.00 -0.00 -0.31 0.00 -0.00 -0.11 6 6 -0.26 -0.11 -0.00 0.00 -0.00 -0.17 -0.00 -0.00 -0.29 7 6 -0.26 0.11 -0.00 0.00 -0.00 -0.17 -0.00 0.00 0.29 8 6 -0.20 -0.09 0.00 0.00 0.00 0.26 0.00 -0.00 -0.21 9 6 -0.20 0.09 0.00 -0.00 -0.00 0.26 -0.00 0.00 0.21 10 6 0.20 -0.09 0.00 -0.00 0.00 0.26 0.00 0.00 0.21 11 6 0.20 0.09 0.00 -0.00 -0.00 0.26 -0.00 -0.00 -0.21 12 6 0.26 -0.11 -0.00 -0.00 0.00 -0.17 -0.00 0.00 0.29 13 6 0.26 0.11 -0.00 0.00 0.00 -0.17 0.00 -0.00 -0.29 14 6 -0.02 0.13 -0.00 -0.00 -0.00 -0.31 -0.00 0.00 -0.11 15 6 -0.02 -0.12 -0.00 0.00 0.00 -0.31 0.00 0.00 0.11 16 6 -0.12 0.30 -0.00 0.00 -0.00 0.06 0.00 -0.00 -0.33 17 6 -0.12 -0.30 0.00 0.00 0.00 0.06 0.00 0.00 0.33 18 6 -0.07 -0.00 0.00 0.00 0.00 0.33 0.00 -0.00 0.00 13 14 15 ?A ?A ?A Frequencies -- 397.5867 397.5869 411.2409 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.1176 1.1176 1.1957 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.00 0.33 -0.00 -0.00 -0.00 -0.00 2 6 -0.10 -0.31 0.00 -0.06 -0.04 -0.00 -0.00 -0.00 -0.33 3 6 -0.10 0.31 -0.00 0.06 -0.04 0.00 -0.00 0.00 0.33 4 6 0.10 0.06 0.00 -0.19 -0.25 0.00 0.00 0.00 0.11 5 6 0.10 -0.06 0.00 0.19 -0.25 0.00 -0.00 0.00 -0.11 6 6 0.24 0.16 -0.00 0.16 0.05 0.00 0.00 0.00 0.29 7 6 0.24 -0.16 0.00 -0.16 0.05 -0.00 0.00 -0.00 -0.29 8 6 -0.22 -0.00 -0.00 0.24 0.07 -0.00 -0.00 -0.00 -0.22 9 6 -0.21 0.00 -0.00 -0.25 0.07 -0.00 -0.00 0.00 0.21 10 6 -0.21 0.00 0.00 -0.25 0.07 -0.00 0.00 -0.00 -0.21 11 6 -0.22 -0.00 0.00 0.24 0.07 0.00 0.00 0.00 0.22 12 6 0.24 -0.16 0.00 -0.16 0.05 0.00 0.00 0.00 0.29 13 6 0.24 0.16 0.00 0.16 0.05 -0.00 -0.00 -0.00 -0.29 14 6 0.10 -0.06 -0.00 0.19 -0.25 0.00 -0.00 0.00 0.11 15 6 0.10 0.06 -0.00 -0.19 -0.25 0.00 0.00 0.00 -0.11 16 6 -0.10 0.31 -0.00 0.06 -0.04 -0.00 -0.00 -0.00 -0.33 17 6 -0.10 -0.31 0.00 -0.06 -0.04 0.00 0.00 0.00 0.33 18 6 -0.04 -0.00 0.00 -0.00 0.33 -0.00 0.00 -0.00 0.00 16 17 18 ?A ?A ?A Frequencies -- 411.2429 443.7599 443.7609 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.1957 1.3923 1.3923 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.33 0.00 0.01 -0.00 -0.00 0.33 -0.00 2 6 -0.00 -0.00 -0.06 -0.04 -0.11 -0.00 -0.11 -0.29 0.00 3 6 0.00 -0.00 -0.06 -0.04 0.10 0.00 0.11 -0.30 0.00 4 6 0.00 -0.00 -0.31 0.14 0.17 0.00 0.16 0.19 0.00 5 6 0.00 -0.00 -0.31 0.14 -0.16 0.00 -0.17 0.20 0.00 6 6 0.00 0.00 0.17 -0.25 -0.14 0.00 -0.14 -0.08 -0.00 7 6 -0.00 0.00 0.17 -0.25 0.14 -0.00 0.15 -0.09 -0.00 8 6 0.00 0.00 0.25 0.32 0.06 -0.00 0.05 0.01 -0.00 9 6 -0.00 0.00 0.26 0.32 -0.06 0.00 -0.06 0.01 -0.00 10 6 -0.00 0.00 -0.26 -0.32 0.06 -0.00 0.06 -0.01 0.00 11 6 0.00 0.00 -0.25 -0.32 -0.06 0.00 -0.05 -0.01 0.00 12 6 0.00 -0.00 -0.17 0.25 -0.14 0.00 -0.15 0.09 0.00 13 6 0.00 0.00 -0.17 0.25 0.14 -0.00 0.14 0.08 0.00 14 6 0.00 -0.00 0.31 -0.14 0.16 -0.00 0.17 -0.20 -0.00 15 6 -0.00 -0.00 0.31 -0.14 -0.17 0.00 -0.16 -0.19 -0.00 16 6 -0.00 0.00 0.06 0.04 -0.10 0.00 -0.11 0.30 -0.00 17 6 -0.00 0.00 0.06 0.04 0.11 -0.00 0.11 0.29 -0.00 18 6 -0.00 -0.00 -0.33 -0.00 -0.01 0.00 0.00 -0.33 0.00 19 20 21 ?A ?A ?A Frequencies -- 459.2902 459.2902 466.0314 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.4914 1.4914 1.5355 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.33 -0.00 0.02 -0.01 0.00 0.00 0.24 -0.00 2 6 -0.07 -0.14 0.00 0.09 0.28 -0.00 0.08 0.22 0.00 3 6 0.08 -0.16 0.00 0.08 -0.27 0.00 -0.08 0.22 0.00 4 6 -0.10 -0.15 0.00 -0.19 -0.21 0.00 0.15 0.18 0.00 5 6 0.08 -0.13 0.00 -0.20 0.22 -0.00 -0.15 0.18 0.00 6 6 0.29 0.17 -0.00 0.00 -0.03 0.00 0.20 0.12 -0.00 7 6 -0.29 0.17 -0.00 0.02 0.02 0.00 -0.20 0.12 -0.00 8 6 -0.16 -0.01 -0.00 0.29 0.06 -0.00 0.23 0.04 0.00 9 6 0.18 -0.01 -0.00 0.28 -0.06 0.00 -0.23 0.04 0.00 10 6 -0.18 0.01 0.00 -0.28 0.06 -0.00 0.23 -0.04 0.00 11 6 0.16 0.01 0.00 -0.29 -0.06 -0.00 -0.23 -0.04 0.00 12 6 0.29 -0.17 -0.00 -0.02 -0.02 0.00 0.20 -0.12 -0.00 13 6 -0.29 -0.17 0.00 -0.00 0.03 0.00 -0.20 -0.12 -0.00 14 6 -0.08 0.13 -0.00 0.20 -0.22 0.00 0.15 -0.18 -0.00 15 6 0.10 0.15 -0.00 0.19 0.21 -0.00 -0.15 -0.18 -0.00 16 6 -0.08 0.16 0.00 -0.08 0.27 -0.00 0.08 -0.22 0.00 17 6 0.07 0.14 0.00 -0.09 -0.28 0.00 -0.08 -0.22 0.00 18 6 -0.00 -0.33 0.00 -0.02 0.01 0.00 0.00 -0.24 -0.00 22 23 24 ?A ?A ?A Frequencies -- 473.2662 473.2767 476.4030 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.5836 1.5837 1.6047 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.33 0.00 -0.01 0.00 0.00 0.00 -0.00 0.33 2 6 -0.09 -0.24 -0.00 -0.07 -0.20 -0.00 0.00 0.00 -0.16 3 6 0.09 -0.24 -0.00 -0.07 0.20 0.00 -0.00 0.00 -0.17 4 6 0.04 0.04 -0.00 0.21 0.25 0.00 -0.00 -0.00 -0.17 5 6 -0.04 0.04 -0.00 0.21 -0.25 -0.00 -0.00 0.00 -0.16 6 6 0.14 0.09 0.00 -0.25 -0.14 0.00 -0.00 -0.00 0.33 7 6 -0.14 0.09 0.00 -0.25 0.14 0.00 0.00 -0.00 0.33 8 6 -0.31 -0.06 -0.00 0.11 0.01 -0.00 0.00 0.00 -0.16 9 6 0.31 -0.06 -0.00 0.11 -0.01 0.00 -0.00 0.00 -0.17 10 6 0.31 -0.06 -0.00 0.11 -0.01 0.00 -0.00 0.00 -0.17 11 6 -0.31 -0.06 -0.00 0.11 0.01 -0.00 0.00 0.00 -0.16 12 6 -0.14 0.09 0.00 -0.25 0.14 0.00 0.00 -0.00 0.33 13 6 0.14 0.09 0.00 -0.25 -0.14 0.00 -0.00 -0.00 0.33 14 6 -0.04 0.04 -0.00 0.21 -0.25 -0.00 -0.00 0.00 -0.16 15 6 0.04 0.04 -0.00 0.21 0.25 0.00 -0.00 -0.00 -0.17 16 6 0.09 -0.24 -0.00 -0.07 0.20 -0.00 -0.00 0.00 -0.17 17 6 -0.09 -0.24 -0.00 -0.07 -0.20 -0.00 0.00 0.00 -0.16 18 6 0.00 0.33 0.00 -0.01 0.00 0.00 0.00 -0.00 0.33 25 26 27 ?A ?A ?A Frequencies -- 476.4031 498.2076 498.2082 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.6047 1.7549 1.7549 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 -0.00 0.10 -0.00 -0.00 -0.32 2 6 -0.00 -0.00 0.29 0.00 0.00 -0.21 -0.00 -0.00 0.26 3 6 -0.00 0.00 -0.29 -0.00 -0.00 0.01 0.00 -0.00 0.33 4 6 0.00 0.00 -0.29 -0.00 -0.00 0.28 0.00 0.00 -0.18 5 6 0.00 -0.00 0.29 -0.00 0.00 -0.12 -0.00 0.00 -0.31 6 6 -0.00 -0.00 -0.01 0.00 0.00 -0.33 -0.00 -0.00 0.07 7 6 -0.00 0.00 -0.01 0.00 -0.00 0.22 0.00 0.00 0.25 8 6 -0.00 -0.00 0.29 -0.00 0.00 0.33 0.00 -0.00 0.05 9 6 0.00 -0.00 -0.29 -0.00 -0.00 -0.29 0.00 -0.00 -0.16 10 6 0.00 -0.00 -0.29 -0.00 -0.00 -0.29 0.00 -0.00 -0.16 11 6 -0.00 -0.00 0.29 0.00 0.00 0.33 -0.00 -0.00 0.05 12 6 -0.00 0.00 -0.01 0.00 0.00 0.22 -0.00 0.00 0.25 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.33 0.00 0.00 0.07 14 6 0.00 -0.00 0.29 0.00 -0.00 -0.12 0.00 -0.00 -0.31 15 6 0.00 0.00 -0.29 0.00 0.00 0.28 0.00 0.00 -0.18 16 6 0.00 -0.00 -0.29 -0.00 0.00 0.01 0.00 0.00 0.33 17 6 -0.00 -0.00 0.29 0.00 0.00 -0.21 -0.00 -0.00 0.26 18 6 0.00 0.00 -0.01 0.00 -0.00 0.10 -0.00 0.00 -0.32 28 29 30 ?A ?A ?A Frequencies -- 501.7854 501.7870 645.7822 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 1.7802 1.7802 2.9485 IR Inten -- 0.0000 0.0000 21.7211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.24 -0.00 2 6 -0.00 -0.00 -0.26 -0.00 0.00 0.21 0.15 0.18 -0.00 3 6 0.00 -0.00 -0.26 -0.00 -0.00 -0.21 -0.15 0.18 -0.00 4 6 0.00 0.00 0.06 -0.00 -0.00 -0.33 0.23 0.04 -0.00 5 6 0.00 -0.00 0.06 0.00 0.00 0.33 -0.23 0.04 -0.00 6 6 -0.00 -0.00 0.17 -0.00 0.00 0.29 0.20 -0.12 -0.00 7 6 -0.00 0.00 0.17 -0.00 -0.00 -0.29 -0.20 -0.12 0.00 8 6 0.00 -0.00 -0.31 0.00 -0.00 -0.11 0.08 -0.22 0.00 9 6 0.00 -0.00 -0.31 0.00 0.00 0.11 -0.08 -0.22 0.00 10 6 -0.00 0.00 0.31 0.00 -0.00 -0.11 -0.08 -0.22 0.00 11 6 -0.00 0.00 0.31 0.00 0.00 0.11 0.08 -0.22 0.00 12 6 -0.00 0.00 -0.17 -0.00 0.00 0.29 -0.20 -0.12 0.00 13 6 0.00 -0.00 -0.17 -0.00 -0.00 -0.29 0.20 -0.12 0.00 14 6 0.00 -0.00 -0.06 0.00 -0.00 -0.33 -0.23 0.04 0.00 15 6 0.00 0.00 -0.06 0.00 0.00 0.33 0.23 0.04 0.00 16 6 -0.00 0.00 0.26 -0.00 0.00 0.21 -0.15 0.18 -0.00 17 6 -0.00 -0.00 0.26 -0.00 -0.00 -0.21 0.15 0.18 -0.00 18 6 -0.00 0.00 -0.33 -0.00 -0.00 -0.00 0.00 0.24 -0.00 31 32 33 ?A ?A ?A Frequencies -- 645.7839 994.0509 994.0544 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 2.9485 6.9863 6.9864 IR Inten -- 21.7204 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.00 0.00 0.00 -0.14 0.00 0.30 0.00 -0.00 2 6 0.18 -0.15 0.00 -0.22 -0.04 0.00 0.18 -0.17 0.00 3 6 0.18 0.15 -0.00 0.22 -0.04 0.00 0.18 0.17 -0.00 4 6 0.04 -0.23 0.00 -0.24 0.17 -0.00 -0.05 -0.14 0.00 5 6 0.04 0.23 -0.00 0.24 0.17 -0.00 -0.05 0.14 -0.00 6 6 -0.12 -0.20 0.00 -0.07 0.26 -0.00 -0.18 0.07 0.00 7 6 -0.12 0.20 -0.00 0.07 0.26 -0.00 -0.18 -0.07 -0.00 8 6 -0.22 -0.08 0.00 0.12 0.12 -0.00 -0.10 0.27 -0.00 9 6 -0.22 0.08 -0.00 -0.12 0.12 -0.00 -0.10 -0.27 0.00 10 6 -0.22 0.08 -0.00 0.12 -0.12 -0.00 0.10 0.27 -0.00 11 6 -0.22 -0.08 -0.00 -0.12 -0.12 0.00 0.10 -0.27 0.00 12 6 -0.12 0.20 -0.00 -0.07 -0.26 0.00 0.18 0.07 -0.00 13 6 -0.12 -0.20 0.00 0.07 -0.26 0.00 0.18 -0.07 0.00 14 6 0.04 0.23 -0.00 -0.24 -0.17 0.00 0.05 -0.14 0.00 15 6 0.04 -0.23 0.00 0.24 -0.17 0.00 0.05 0.14 -0.00 16 6 0.18 0.15 -0.00 -0.22 0.04 -0.00 -0.18 -0.17 0.00 17 6 0.18 -0.15 0.00 0.22 0.04 -0.00 -0.18 0.17 -0.00 18 6 0.24 -0.00 0.00 -0.00 0.14 -0.00 -0.30 -0.00 -0.00 34 35 36 ?A ?A ?A Frequencies -- 1358.1469 1358.1485 1689.3550 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 13.0414 13.0415 20.1778 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.00 -0.00 0.00 0.10 -0.00 0.33 0.00 -0.00 2 6 0.12 -0.13 0.00 0.28 -0.05 0.00 0.05 -0.09 0.00 3 6 0.12 0.13 -0.00 -0.28 -0.05 0.00 0.02 0.08 -0.00 4 6 -0.18 0.04 -0.00 0.18 -0.21 0.00 -0.25 0.17 -0.00 5 6 -0.18 -0.04 0.00 -0.18 -0.21 0.00 -0.25 -0.19 0.00 6 6 -0.16 0.28 -0.00 -0.08 -0.05 0.00 -0.04 0.18 -0.00 7 6 -0.16 -0.28 0.00 0.08 -0.05 0.00 -0.02 -0.16 0.00 8 6 0.05 0.17 -0.00 -0.10 0.26 -0.00 0.09 -0.23 0.00 9 6 0.05 -0.17 0.00 0.10 0.26 -0.00 0.08 0.25 -0.00 10 6 0.05 -0.17 0.00 0.10 0.26 -0.00 -0.08 -0.25 0.00 11 6 0.05 0.17 -0.00 -0.10 0.26 -0.00 -0.09 0.23 -0.00 12 6 -0.16 -0.28 0.00 0.08 -0.05 -0.00 0.02 0.16 -0.00 13 6 -0.16 0.28 -0.00 -0.08 -0.05 -0.00 0.04 -0.18 0.00 14 6 -0.18 -0.04 0.00 -0.18 -0.21 0.00 0.25 0.19 -0.00 15 6 -0.18 0.04 -0.00 0.18 -0.21 0.00 0.25 -0.17 0.00 16 6 0.12 0.13 -0.00 -0.28 -0.05 0.00 -0.02 -0.08 0.00 17 6 0.12 -0.13 0.00 0.28 -0.05 0.00 -0.05 0.09 -0.00 18 6 0.32 -0.00 0.00 0.00 0.10 -0.00 -0.33 -0.00 -0.00 37 38 39 ?A ?A ?A Frequencies -- 1689.3550 1960.4738 1960.4741 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 20.1778 27.1740 27.1740 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.00 -0.00 -0.04 0.00 0.33 -0.00 -0.00 2 6 -0.30 0.10 0.00 -0.30 0.12 -0.00 -0.07 -0.02 0.00 3 6 0.31 0.10 -0.00 0.30 0.12 -0.00 -0.07 0.02 -0.00 4 6 -0.06 0.13 -0.00 0.11 -0.04 0.00 -0.23 0.21 -0.00 5 6 0.03 0.11 -0.00 -0.11 -0.04 0.00 -0.23 -0.21 0.00 6 6 0.17 -0.22 0.00 0.12 -0.26 -0.00 0.12 -0.12 0.00 7 6 -0.17 -0.24 0.00 -0.12 -0.26 -0.00 0.12 0.12 -0.00 8 6 -0.01 -0.23 0.00 -0.07 0.20 0.00 0.02 -0.25 0.00 9 6 0.02 -0.20 0.00 0.07 0.20 0.00 0.02 0.25 -0.00 10 6 -0.02 0.20 -0.00 0.07 0.20 -0.00 0.02 0.25 -0.00 11 6 0.01 0.23 -0.00 -0.07 0.20 -0.00 0.02 -0.25 0.00 12 6 0.17 0.24 -0.00 -0.12 -0.26 0.00 0.12 0.12 -0.00 13 6 -0.17 0.22 -0.00 0.12 -0.26 0.00 0.12 -0.12 0.00 14 6 -0.03 -0.11 0.00 -0.11 -0.04 -0.00 -0.23 -0.21 0.00 15 6 0.06 -0.13 0.00 0.11 -0.04 -0.00 -0.23 0.21 -0.00 16 6 -0.31 -0.10 0.00 0.30 0.12 -0.00 -0.07 0.02 -0.00 17 6 0.30 -0.10 0.00 -0.30 0.12 -0.00 -0.07 -0.02 -0.00 18 6 -0.02 0.07 -0.00 -0.00 -0.04 0.00 0.33 -0.00 0.00 40 41 42 ?A ?A ?A Frequencies -- 2015.8114 2015.8117 2133.9466 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 28.7297 28.7297 32.1957 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.24 2 6 0.11 -0.04 -0.00 -0.30 0.11 -0.00 0.00 -0.00 -0.24 3 6 -0.11 -0.04 -0.00 -0.29 -0.11 0.00 -0.00 -0.00 -0.24 4 6 -0.16 0.13 0.00 0.20 -0.17 0.00 -0.00 0.00 0.24 5 6 0.17 0.14 0.00 0.19 0.16 -0.00 0.00 0.00 0.24 6 6 0.14 -0.25 -0.00 -0.08 0.15 -0.00 -0.00 0.00 -0.24 7 6 -0.15 -0.25 -0.00 -0.08 -0.14 0.00 0.00 0.00 -0.24 8 6 -0.06 0.32 0.00 0.01 -0.06 0.00 0.00 -0.00 0.24 9 6 0.06 0.32 0.00 0.01 0.05 0.00 -0.00 -0.00 0.24 10 6 -0.06 -0.32 -0.00 -0.01 -0.05 -0.00 0.00 0.00 -0.24 11 6 0.06 -0.32 -0.00 -0.01 0.06 -0.00 -0.00 0.00 -0.24 12 6 0.15 0.25 0.00 0.08 0.14 -0.00 -0.00 -0.00 0.24 13 6 -0.14 0.25 0.00 0.08 -0.15 0.00 -0.00 0.00 0.24 14 6 -0.17 -0.14 -0.00 -0.19 -0.16 0.00 -0.00 -0.00 -0.24 15 6 0.16 -0.13 -0.00 -0.20 0.17 -0.00 0.00 -0.00 -0.24 16 6 0.11 0.04 0.00 0.29 0.11 -0.00 0.00 0.00 0.24 17 6 -0.11 0.04 0.00 0.30 -0.11 0.00 -0.00 0.00 0.24 18 6 -0.00 0.00 -0.00 -0.33 -0.00 -0.00 -0.00 -0.00 -0.24 43 44 45 ?A ?A ?A Frequencies -- 2142.9599 2142.9603 2147.8307 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 32.4683 32.4683 32.6161 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.33 -0.00 -0.00 -0.00 0.24 0.00 2 6 -0.27 0.11 -0.00 -0.16 0.04 0.00 -0.08 -0.22 -0.00 3 6 0.27 0.11 -0.00 -0.16 -0.04 0.00 0.08 -0.22 -0.00 4 6 0.23 -0.18 0.00 -0.11 0.12 -0.00 0.15 0.18 0.00 5 6 -0.23 -0.18 0.00 -0.11 -0.12 -0.00 -0.15 0.18 0.00 6 6 -0.02 -0.01 -0.00 0.17 -0.29 0.00 -0.20 -0.12 -0.00 7 6 0.02 -0.01 -0.00 0.17 0.29 -0.00 0.20 -0.12 -0.00 8 6 -0.04 0.29 0.00 -0.05 0.16 -0.00 0.23 0.04 0.00 9 6 0.04 0.29 0.00 -0.05 -0.16 -0.00 -0.23 0.04 0.00 10 6 -0.04 -0.29 -0.00 0.05 0.16 0.00 -0.23 0.04 -0.00 11 6 0.04 -0.29 -0.00 0.05 -0.16 0.00 0.23 0.04 -0.00 12 6 -0.02 0.01 0.00 -0.17 -0.29 0.00 0.20 -0.12 0.00 13 6 0.02 0.01 0.00 -0.17 0.29 -0.00 -0.20 -0.12 0.00 14 6 0.23 0.18 -0.00 0.11 0.12 0.00 -0.15 0.18 -0.00 15 6 -0.23 0.18 -0.00 0.11 -0.12 0.00 0.15 0.18 -0.00 16 6 -0.27 -0.11 0.00 0.16 0.04 -0.00 0.08 -0.22 0.00 17 6 0.27 -0.11 0.00 0.16 -0.04 -0.00 -0.08 -0.22 0.00 18 6 0.00 0.02 -0.00 -0.33 0.00 0.00 0.00 0.24 -0.00 46 47 48 ?A ?A ?A Frequencies -- 2193.6614 2193.6643 3447.3838 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 34.0228 34.0229 84.0254 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.33 -0.00 0.00 0.24 0.00 -0.00 2 6 0.20 -0.08 -0.00 -0.24 0.08 -0.00 -0.22 0.08 -0.00 3 6 -0.20 -0.08 -0.00 -0.24 -0.08 0.00 -0.22 -0.08 0.00 4 6 -0.25 0.21 0.00 0.05 -0.03 0.00 0.18 -0.15 0.00 5 6 0.25 0.21 0.00 0.05 0.03 0.00 0.18 0.15 -0.00 6 6 0.15 -0.25 -0.00 0.08 -0.15 -0.00 -0.12 0.20 -0.00 7 6 -0.15 -0.25 -0.00 0.08 0.15 -0.00 -0.12 -0.20 0.00 8 6 -0.03 0.11 0.00 -0.05 0.31 -0.00 0.04 -0.23 0.00 9 6 0.03 0.11 0.00 -0.05 -0.31 0.00 0.04 0.23 -0.00 10 6 0.03 0.11 -0.00 -0.05 -0.31 0.00 0.04 0.23 -0.00 11 6 -0.03 0.11 -0.00 -0.05 0.31 -0.00 0.04 -0.23 0.00 12 6 -0.15 -0.25 0.00 0.08 0.15 -0.00 -0.12 -0.20 0.00 13 6 0.15 -0.25 0.00 0.08 -0.15 0.00 -0.12 0.20 -0.00 14 6 0.25 0.21 -0.00 0.05 0.03 -0.00 0.18 0.15 -0.00 15 6 -0.25 0.21 -0.00 0.05 -0.03 -0.00 0.18 -0.15 0.00 16 6 -0.20 -0.08 0.00 -0.24 -0.08 0.00 -0.22 -0.08 0.00 17 6 0.20 -0.08 0.00 -0.24 0.08 -0.00 -0.22 0.08 -0.00 18 6 0.00 0.01 -0.00 0.33 -0.00 -0.00 0.24 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Molecular mass: 216.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5212.706355212.70635********** X 0.87723 -0.48008 0.00000 Y 0.48008 0.87723 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 36. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01662 0.01662 0.00831 Rotational constants (GHZ): 0.34622 0.34622 0.17311 Zero-point vibrational energy 261426.4 (Joules/Mol) 62.48242 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.35 90.37 115.71 115.72 241.24 (Kelvin) 241.24 267.62 267.63 418.03 418.03 441.26 441.27 572.04 572.04 591.68 591.69 638.47 638.47 660.82 660.82 670.52 680.92 680.94 685.44 685.44 716.81 716.81 721.96 721.96 929.14 929.14 1430.22 1430.22 1954.07 1954.07 2430.61 2430.61 2820.68 2820.68 2900.30 2900.30 3070.27 3083.24 3083.24 3090.25 3156.19 3156.19 4960.02 Zero-point correction= 0.099572 (Hartree/Particle) Thermal correction to Energy= 0.114413 Thermal correction to Enthalpy= 0.115357 Thermal correction to Gibbs Free Energy= 0.060816 Sum of electronic and zero-point Energies= -684.510274 Sum of electronic and thermal Energies= -684.495433 Sum of electronic and thermal Enthalpies= -684.494489 Sum of electronic and thermal Free Energies= -684.549030 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.795 53.888 114.791 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.014 Rotational 0.889 2.981 26.883 Vibrational 70.018 47.927 45.895 Vibration 1 0.597 1.972 4.367 Vibration 2 0.597 1.972 4.367 Vibration 3 0.600 1.962 3.880 Vibration 4 0.600 1.962 3.880 Vibration 5 0.624 1.882 2.461 Vibration 6 0.624 1.882 2.461 Vibration 7 0.632 1.859 2.267 Vibration 8 0.632 1.859 2.267 Vibration 9 0.687 1.691 1.471 Vibration 10 0.687 1.691 1.471 Vibration 11 0.697 1.661 1.380 Vibration 12 0.697 1.661 1.380 Vibration 13 0.764 1.475 0.972 Vibration 14 0.764 1.475 0.972 Vibration 15 0.775 1.446 0.922 Vibration 16 0.775 1.446 0.922 Vibration 17 0.803 1.375 0.815 Vibration 18 0.803 1.375 0.815 Vibration 19 0.817 1.340 0.768 Vibration 20 0.817 1.340 0.768 Vibration 21 0.823 1.325 0.749 Vibration 22 0.830 1.309 0.728 Vibration 23 0.830 1.309 0.728 Vibration 24 0.833 1.302 0.720 Vibration 25 0.833 1.302 0.720 Vibration 26 0.854 1.254 0.663 Vibration 27 0.854 1.254 0.663 Vibration 28 0.857 1.246 0.654 Vibration 29 0.857 1.246 0.654 Q Log10(Q) Ln(Q) Total Bot 0.106286D-27 -27.973525 -64.411422 Total V=0 0.670514D+18 17.826408 41.046821 Vib (Bot) 0.508964D-41 -41.293313 -95.081366 Vib (Bot) 1 0.328737D+01 0.516848 1.190087 Vib (Bot) 2 0.328648D+01 0.516731 1.189818 Vib (Bot) 3 0.256050D+01 0.408324 0.940201 Vib (Bot) 4 0.256042D+01 0.408311 0.940172 Vib (Bot) 5 0.120285D+01 0.080211 0.184692 Vib (Bot) 6 0.120283D+01 0.080204 0.184676 Vib (Bot) 7 0.107753D+01 0.032430 0.074672 Vib (Bot) 8 0.107750D+01 0.032416 0.074640 Vib (Bot) 9 0.657985D+00 -0.181784 -0.418574 Vib (Bot) 10 0.657983D+00 -0.181785 -0.418576 Vib (Bot) 11 0.617728D+00 -0.209202 -0.481706 Vib (Bot) 12 0.617725D+00 -0.209205 -0.481712 Vib (Bot) 13 0.449085D+00 -0.347671 -0.800542 Vib (Bot) 14 0.449085D+00 -0.347671 -0.800543 Vib (Bot) 15 0.429815D+00 -0.366718 -0.844400 Vib (Bot) 16 0.429812D+00 -0.366721 -0.844407 Vib (Bot) 17 0.388391D+00 -0.410731 -0.945743 Vib (Bot) 18 0.388390D+00 -0.410732 -0.945745 Vib (Bot) 19 0.370545D+00 -0.431159 -0.992781 Vib (Bot) 20 0.370545D+00 -0.431159 -0.992781 Vib (Bot) 21 0.363145D+00 -0.439921 -1.012954 Vib (Bot) 22 0.355422D+00 -0.449256 -1.034450 Vib (Bot) 23 0.355411D+00 -0.449269 -1.034481 Vib (Bot) 24 0.352142D+00 -0.453282 -1.043721 Vib (Bot) 25 0.352142D+00 -0.453283 -1.043722 Vib (Bot) 26 0.330413D+00 -0.480943 -1.107413 Vib (Bot) 27 0.330412D+00 -0.480944 -1.107415 Vib (Bot) 28 0.327017D+00 -0.485430 -1.117744 Vib (Bot) 29 0.327015D+00 -0.485432 -1.117749 Vib (V=0) 0.321085D+05 4.506620 10.376876 Vib (V=0) 1 0.382517D+01 0.582651 1.341604 Vib (V=0) 2 0.382430D+01 0.582552 1.341375 Vib (V=0) 3 0.310886D+01 0.492601 1.134255 Vib (V=0) 4 0.310878D+01 0.492591 1.134232 Vib (V=0) 5 0.180263D+01 0.255906 0.589246 Vib (V=0) 6 0.180261D+01 0.255902 0.589236 Vib (V=0) 7 0.168789D+01 0.227343 0.523477 Vib (V=0) 8 0.168785D+01 0.227335 0.523458 Vib (V=0) 9 0.132640D+01 0.122676 0.282472 Vib (V=0) 10 0.132640D+01 0.122675 0.282471 Vib (V=0) 11 0.129473D+01 0.112178 0.258299 Vib (V=0) 12 0.129472D+01 0.112177 0.258296 Vib (V=0) 13 0.117207D+01 0.068953 0.158771 Vib (V=0) 14 0.117207D+01 0.068953 0.158771 Vib (V=0) 15 0.115935D+01 0.064214 0.147859 Vib (V=0) 16 0.115935D+01 0.064213 0.147857 Vib (V=0) 17 0.113313D+01 0.054278 0.124980 Vib (V=0) 18 0.113312D+01 0.054278 0.124979 Vib (V=0) 19 0.112234D+01 0.050123 0.115413 Vib (V=0) 20 0.112234D+01 0.050123 0.115413 Vib (V=0) 21 0.111796D+01 0.048426 0.111505 Vib (V=0) 22 0.111345D+01 0.046672 0.107466 Vib (V=0) 23 0.111345D+01 0.046669 0.107460 Vib (V=0) 24 0.111156D+01 0.045932 0.105763 Vib (V=0) 25 0.111156D+01 0.045932 0.105763 Vib (V=0) 26 0.109931D+01 0.041120 0.094683 Vib (V=0) 27 0.109931D+01 0.041120 0.094682 Vib (V=0) 28 0.109744D+01 0.040383 0.092984 Vib (V=0) 29 0.109744D+01 0.040382 0.092984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124777D+09 8.096135 18.642039 Rotational 0.167361D+06 5.223653 12.027905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014037 0.000016728 0.000000000 2 6 -0.000007499 0.000020668 0.000000000 3 6 -0.000019052 0.000010974 0.000000000 4 6 0.000001003 0.000021517 0.000000000 5 6 -0.000021365 0.000002749 0.000000000 6 6 0.000006959 0.000019460 0.000000000 7 6 -0.000020373 -0.000003474 0.000000000 8 6 0.000014188 0.000016790 0.000000000 9 6 -0.000018998 -0.000011057 0.000000000 10 6 0.000018998 0.000011057 -0.000000000 11 6 -0.000014188 -0.000016790 -0.000000000 12 6 0.000020373 0.000003474 -0.000000000 13 6 -0.000006959 -0.000019460 -0.000000000 14 6 0.000021365 -0.000002749 -0.000000000 15 6 -0.000001003 -0.000021517 -0.000000000 16 6 0.000019052 -0.000010974 -0.000000000 17 6 0.000007499 -0.000020668 -0.000000000 18 6 0.000014037 -0.000016728 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021517 RMS 0.000012461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062637 RMS 0.000035862 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 --- 0.00140 0.00140 0.00190 0.00190 0.00282 Eigenvalues --- 0.00282 0.00450 0.00450 0.00751 0.00751 Eigenvalues --- 0.01386 0.01386 0.02339 0.03559 0.03559 Eigenvalues --- 0.03559 0.03559 0.04905 0.04906 0.06502 Eigenvalues --- 0.06503 0.08231 0.08231 0.09500 0.09500 Eigenvalues --- 0.10079 0.10080 0.10270 0.10275 0.49296 Eigenvalues --- 0.49296 0.64228 0.64228 0.71965 0.71965 Eigenvalues --- 0.76206 0.76206 0.78559 0.78559 0.78598 Eigenvalues --- 0.79308 0.79309 0.79988 0.79988 0.80963 Eigenvalues --- 0.80963 0.81772 1.39120 Angle between quadratic step and forces= 4.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R2 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R3 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R4 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R5 2.41279 0.00006 0.00000 0.00007 0.00008 2.41288 R6 2.41279 0.00006 0.00000 0.00007 0.00008 2.41288 R7 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R8 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R9 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R10 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R11 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R12 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R13 2.41279 0.00006 0.00000 0.00007 0.00008 2.41288 R14 2.41279 0.00006 0.00000 0.00007 0.00008 2.41288 R15 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R16 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R17 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 R18 2.41279 0.00006 0.00000 0.00008 0.00008 2.41288 A1 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A2 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A3 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A4 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A5 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A6 2.79253 0.00000 0.00000 0.00001 -0.00000 2.79253 A7 2.79253 0.00000 0.00000 0.00001 0.00000 2.79253 A8 2.79253 -0.00000 0.00000 -0.00001 0.00000 2.79253 A9 2.79253 -0.00000 0.00000 -0.00001 -0.00000 2.79253 A10 2.79253 -0.00000 0.00000 -0.00001 0.00000 2.79253 A11 2.79253 -0.00000 0.00000 -0.00001 0.00000 2.79253 A12 2.79253 0.00000 0.00000 0.00001 0.00000 2.79253 A13 2.79253 0.00000 0.00000 0.00001 -0.00000 2.79253 A14 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A15 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A16 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A17 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A18 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.213759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2768 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.2768 -DE/DX = 0.0001 ! ! R3 R(2,4) 1.2768 -DE/DX = 0.0001 ! ! R4 R(3,5) 1.2768 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.2768 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.2768 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.2768 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.2768 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.2768 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.2768 -DE/DX = 0.0001 ! ! R11 R(10,12) 1.2768 -DE/DX = 0.0001 ! ! R12 R(11,13) 1.2768 -DE/DX = 0.0001 ! ! R13 R(12,14) 1.2768 -DE/DX = 0.0001 ! ! R14 R(13,15) 1.2768 -DE/DX = 0.0001 ! ! R15 R(14,16) 1.2768 -DE/DX = 0.0001 ! ! R16 R(15,17) 1.2768 -DE/DX = 0.0001 ! ! R17 R(16,18) 1.2768 -DE/DX = 0.0001 ! ! R18 R(17,18) 1.2768 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 160.0 -DE/DX = 0.0 ! ! A2 A(1,2,4) 160.0 -DE/DX = 0.0 ! ! A3 A(1,3,5) 160.0 -DE/DX = 0.0 ! ! A4 A(2,4,6) 160.0 -DE/DX = 0.0 ! ! A5 A(3,5,7) 160.0 -DE/DX = 0.0 ! ! A6 A(4,6,8) 160.0 -DE/DX = 0.0 ! ! A7 A(5,7,9) 160.0 -DE/DX = 0.0 ! ! A8 A(6,8,10) 160.0 -DE/DX = 0.0 ! ! A9 A(7,9,11) 160.0 -DE/DX = 0.0 ! ! A10 A(8,10,12) 160.0 -DE/DX = 0.0 ! ! A11 A(9,11,13) 160.0 -DE/DX = 0.0 ! ! A12 A(10,12,14) 160.0 -DE/DX = 0.0 ! ! A13 A(11,13,15) 160.0 -DE/DX = 0.0 ! ! A14 A(12,14,16) 160.0 -DE/DX = 0.0 ! ! A15 A(13,15,17) 160.0 -DE/DX = 0.0 ! ! A16 A(14,16,18) 160.0 -DE/DX = 0.0 ! ! A17 A(15,17,18) 160.0 -DE/DX = 0.0 ! ! A18 A(16,18,17) 160.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,4,6,8) 0.0 -DE/DX = 0.0 ! ! D6 D(3,5,7,9) 0.0 -DE/DX = 0.0 ! ! D7 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D8 D(5,7,9,11) 0.0 -DE/DX = 0.0 ! ! D9 D(6,8,10,12) 0.0 -DE/DX = 0.0 ! ! D10 D(7,9,11,13) 0.0 -DE/DX = 0.0 ! ! D11 D(8,10,12,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,11,13,15) 0.0 -DE/DX = 0.0 ! ! D13 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D14 D(11,13,15,17) 0.0 -DE/DX = 0.0 ! ! D15 D(12,14,16,18) 0.0 -DE/DX = 0.0 ! ! D16 D(13,15,17,18) 0.0 -DE/DX = 0.0 ! ! D17 D(14,16,18,17) 0.0 -DE/DX = 0.0 ! ! D18 D(15,17,18,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 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 0.325031D+03 0.481646D+02 0.535904D+02 aniso 0.363425D+03 0.538540D+02 0.599207D+02 xx 0.446173D+03 0.661160D+02 0.735640D+02 yx 0.337127D-03 0.499571D-04 0.555848D-04 yy 0.446173D+03 0.661160D+02 0.735639D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.827476D+02 0.122619D+02 0.136432D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-105-2-2\Freq\RPBEQIDH-FC\def2TZVPP\C18\RZEPA\30-Aug-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEQIDH(FC)/def2TZ VPP Freq\\c18.mol\\0,1\C,-2.3631341847,2.8162736503,0.\C,-1.2573974378 ,3.4546710598,0.\C,-3.1838420728,1.8381920747,0.\C,-0.0000000027,3.676 3841541,0.\C,-3.6205316184,0.6383974061,0.\C,1.2573974328,3.4546710617 ,0.\C,-3.6205316175,-0.6383974114,0.\C,2.3631341806,2.8162736537,0.\C, -3.1838420701,-1.8381920794,0.\C,3.1838420701,1.8381920794,0.\C,-2.363 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STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 11 days 22 hours 12 minutes 28.6 seconds. Elapsed time: 0 days 18 hours 34 minutes 5.1 seconds. File lengths (MBytes): RWF= 352878 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 30 03:31:51 2019.