Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10058604/Gau-23018.inp" -scrdir="/rds/general/user/rzepa/home/run/10058604/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 23019. 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 30-Aug-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.512070.pbs/rwf ---------------------------------------------------------------------- # MP2(FC)/6-311G(d) 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=4,6=6,7=1,11=9,25=1,27=14,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=10,38=5,87=14/2; 8/6=4,10=2,87=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=4,6=6,7=1,11=9,25=1,27=14,30=1,71=1,75=-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=2,87=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: 6-311G(d) (5D, 7F) There are 66 symmetry adapted cartesian basis functions of AG symmetry. There are 60 symmetry adapted cartesian basis functions of B1G symmetry. There are 21 symmetry adapted cartesian basis functions of B2G symmetry. There are 24 symmetry adapted cartesian basis functions of B3G symmetry. There are 21 symmetry adapted cartesian basis functions of AU symmetry. There are 24 symmetry adapted cartesian basis functions of B1U symmetry. There are 66 symmetry adapted cartesian basis functions of B2U symmetry. There are 60 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 56 symmetry adapted basis functions of B1G symmetry. There are 21 symmetry adapted basis functions of B2G symmetry. There are 24 symmetry adapted basis functions of B3G symmetry. There are 21 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 56 symmetry adapted basis functions of B3U symmetry. 324 basis functions, 576 primitive gaussians, 342 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. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 9.09D-06 NBF= 61 56 21 24 21 24 61 56 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 61 56 21 24 21 24 61 56 ExpMin= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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: Keep R1 ints in memory in symmetry-blocked form, NReq=1566388217. 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(RHF) = -680.766919013 A.U. after 11 cycles NFock= 11 Conv=0.22D-10 -V/T= 2.0090 ExpMin= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 19 324 NBasis= 324 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.72012719D+02 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 577325300 words. Actual scratch disk usage= 470516468 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 = 0.2872411832D+00 E2= -0.4172368759D+00 alpha-beta T2 = 0.1063356105D+01 E2= -0.1872254437D+01 beta-beta T2 = 0.2872411832D+00 E2= -0.4172368759D+00 ANorm= 0.1624142380D+01 E2 = -0.2706728189D+01 EUMP2 = -0.68347364720207D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1566392021. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.31D-03 Max=1.72D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.50D-04 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.74D-05 Max=2.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.07D-05 Max=7.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.90D-06 Max=9.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.84D-07 Max=8.84D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.90D-08 Max=5.68D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-09 Max=2.91D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.21D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=7.01D-12 Max=1.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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 -- -11.35694 -11.35686 -11.35686 -11.35664 -11.35664 Alpha occ. eigenvalues -- -11.35628 -11.35628 -11.35583 -11.35583 -11.35534 Alpha occ. eigenvalues -- -11.35534 -11.35488 -11.35488 -11.35451 -11.35451 Alpha occ. eigenvalues -- -11.35427 -11.35427 -11.35418 -1.13716 -1.12812 Alpha occ. eigenvalues -- -1.12812 -1.10152 -1.10152 -1.05887 -1.05887 Alpha occ. eigenvalues -- -1.00278 -1.00278 -0.93728 -0.93728 -0.86966 Alpha occ. eigenvalues -- -0.86966 -0.80703 -0.80703 -0.76034 -0.76034 Alpha occ. eigenvalues -- -0.74259 -0.55041 -0.54913 -0.53522 -0.53522 Alpha occ. eigenvalues -- -0.53438 -0.53438 -0.48919 -0.48919 -0.48875 Alpha occ. eigenvalues -- -0.48875 -0.41012 -0.41012 -0.40785 -0.40785 Alpha occ. eigenvalues -- -0.28708 -0.28708 -0.28337 -0.28337 Alpha virt. eigenvalues -- -0.06441 -0.06441 -0.06380 -0.06380 0.07426 Alpha virt. eigenvalues -- 0.07426 0.09007 0.09007 0.14653 0.15308 Alpha virt. eigenvalues -- 0.15308 0.15641 0.15641 0.23002 0.23002 Alpha virt. eigenvalues -- 0.35337 0.35337 0.41177 0.41177 0.41252 Alpha virt. eigenvalues -- 0.42795 0.42795 0.43939 0.44842 0.44842 Alpha virt. eigenvalues -- 0.46377 0.46377 0.47171 0.47171 0.47575 Alpha virt. eigenvalues -- 0.47575 0.47841 0.47841 0.48350 0.48350 Alpha virt. eigenvalues -- 0.50390 0.51102 0.51489 0.51489 0.52034 Alpha virt. eigenvalues -- 0.52034 0.54535 0.54641 0.54641 0.55922 Alpha virt. eigenvalues -- 0.55922 0.59469 0.59469 0.62255 0.62255 Alpha virt. eigenvalues -- 0.65465 0.65465 0.65757 0.65757 0.66066 Alpha virt. eigenvalues -- 0.66066 0.66723 0.66723 0.68802 0.68802 Alpha virt. eigenvalues -- 0.71316 0.71316 0.72063 0.72063 0.72571 Alpha virt. eigenvalues -- 0.78626 0.78626 0.82936 0.84722 0.84722 Alpha virt. eigenvalues -- 0.88975 0.88975 0.91751 0.91751 0.92004 Alpha virt. eigenvalues -- 0.92004 0.94718 0.94718 0.96434 0.96434 Alpha virt. eigenvalues -- 0.99265 0.99265 0.99652 0.99652 1.00058 Alpha virt. eigenvalues -- 1.11497 1.11497 1.15774 1.15774 1.16555 Alpha virt. eigenvalues -- 1.19815 1.19815 1.21685 1.21685 1.22857 Alpha virt. eigenvalues -- 1.22857 1.25948 1.25987 1.26709 1.26709 Alpha virt. eigenvalues -- 1.27301 1.27301 1.27303 1.27303 1.27890 Alpha virt. eigenvalues -- 1.29380 1.29380 1.31289 1.31289 1.31327 Alpha virt. eigenvalues -- 1.31327 1.31439 1.31439 1.37202 1.38005 Alpha virt. eigenvalues -- 1.38005 1.38026 1.38026 1.40739 1.40739 Alpha virt. eigenvalues -- 1.42961 1.42961 1.43628 1.47355 1.47355 Alpha virt. eigenvalues -- 1.48452 1.48452 1.48499 1.48499 1.54344 Alpha virt. eigenvalues -- 1.54344 1.56018 1.56018 1.57811 1.57811 Alpha virt. eigenvalues -- 1.60406 1.60406 1.60776 1.60776 1.67471 Alpha virt. eigenvalues -- 1.67471 1.70746 1.70746 1.78743 1.78743 Alpha virt. eigenvalues -- 1.80632 1.84318 1.84318 1.87019 1.87019 Alpha virt. eigenvalues -- 1.89701 1.89701 1.93628 1.93628 1.99728 Alpha virt. eigenvalues -- 1.99728 2.03717 2.03880 2.03880 2.04129 Alpha virt. eigenvalues -- 2.05249 2.05249 2.06571 2.06571 2.10762 Alpha virt. eigenvalues -- 2.10762 2.12401 2.23719 2.23719 2.26628 Alpha virt. eigenvalues -- 2.26628 2.32612 2.32612 2.38509 2.38509 Alpha virt. eigenvalues -- 2.55051 2.55051 2.58969 2.58969 2.60255 Alpha virt. eigenvalues -- 2.60255 2.75298 2.75298 2.77345 2.77345 Alpha virt. eigenvalues -- 2.78564 2.78564 2.84822 2.88734 2.88734 Alpha virt. eigenvalues -- 2.92212 2.94128 2.94128 3.08922 3.08922 Alpha virt. eigenvalues -- 3.12552 3.12552 3.13441 3.13441 3.15229 Alpha virt. eigenvalues -- 3.15229 3.15926 3.15926 3.17691 3.17691 Alpha virt. eigenvalues -- 3.18077 3.18077 3.18355 3.18706 3.18706 Alpha virt. eigenvalues -- 3.18885 3.18885 3.20773 3.20789 3.20789 Alpha virt. eigenvalues -- 3.21315 3.21315 3.21832 3.21832 3.24303 Alpha virt. eigenvalues -- 3.24303 3.25373 3.25373 3.25708 3.29412 Alpha virt. eigenvalues -- 3.29412 3.30249 3.30249 3.34177 3.37356 Alpha virt. eigenvalues -- 3.37356 3.46977 3.46977 3.55088 3.56383 Alpha virt. eigenvalues -- 3.57136 3.57136 3.57252 3.57252 3.59384 Alpha virt. eigenvalues -- 3.59384 3.59782 3.59782 3.65589 3.65589 Alpha virt. eigenvalues -- 3.88153 3.88153 4.28116 4.28116 4.78956 Alpha virt. eigenvalues -- 4.78956 5.07227 24.08047 24.20583 24.20583 Alpha virt. eigenvalues -- 24.44641 24.44641 24.66645 24.66645 24.85867 Alpha virt. eigenvalues -- 24.85867 25.06014 25.06014 25.30610 25.30610 Alpha virt. eigenvalues -- 25.59832 25.59832 25.86479 25.86479 25.97671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974527 0.677170 0.677170 -0.147949 -0.147949 -0.016207 2 C 0.677170 4.974527 -0.147949 0.677170 -0.016207 -0.147949 3 C 0.677170 -0.147949 4.974527 -0.016207 0.677170 -0.000305 4 C -0.147949 0.677170 -0.016207 4.974527 -0.000305 0.677170 5 C -0.147949 -0.016207 0.677170 -0.000305 4.974527 0.000031 6 C -0.016207 -0.147949 -0.000305 0.677170 0.000031 4.974527 7 C -0.016207 -0.000305 -0.147949 0.000031 0.677170 -0.000002 8 C -0.000305 -0.016207 0.000031 -0.147949 -0.000002 0.677170 9 C -0.000305 0.000031 -0.016207 -0.000002 -0.147949 -0.000001 10 C 0.000031 -0.000305 -0.000002 -0.016207 -0.000001 -0.147949 11 C 0.000031 -0.000002 -0.000305 -0.000001 -0.016207 0.000000 12 C -0.000002 0.000031 -0.000001 -0.000305 0.000000 -0.016207 13 C -0.000002 -0.000001 0.000031 0.000000 -0.000305 0.000000 14 C -0.000001 -0.000002 0.000000 0.000031 0.000000 -0.000305 15 C -0.000001 0.000000 -0.000002 0.000000 0.000031 0.000000 16 C 0.000000 -0.000001 0.000000 -0.000002 0.000000 0.000031 17 C 0.000000 0.000000 -0.000001 0.000000 -0.000002 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000002 7 8 9 10 11 12 1 C -0.016207 -0.000305 -0.000305 0.000031 0.000031 -0.000002 2 C -0.000305 -0.016207 0.000031 -0.000305 -0.000002 0.000031 3 C -0.147949 0.000031 -0.016207 -0.000002 -0.000305 -0.000001 4 C 0.000031 -0.147949 -0.000002 -0.016207 -0.000001 -0.000305 5 C 0.677170 -0.000002 -0.147949 -0.000001 -0.016207 0.000000 6 C -0.000002 0.677170 -0.000001 -0.147949 0.000000 -0.016207 7 C 4.974527 -0.000001 0.677170 0.000000 -0.147949 0.000000 8 C -0.000001 4.974527 0.000000 0.677170 0.000000 -0.147949 9 C 0.677170 0.000000 4.974527 0.000000 0.677170 0.000000 10 C 0.000000 0.677170 0.000000 4.974527 0.000000 0.677170 11 C -0.147949 0.000000 0.677170 0.000000 4.974527 -0.000001 12 C 0.000000 -0.147949 0.000000 0.677170 -0.000001 4.974527 13 C -0.016207 0.000000 -0.147949 -0.000001 0.677170 -0.000002 14 C 0.000000 -0.016207 -0.000001 -0.147949 -0.000002 0.677170 15 C -0.000305 -0.000001 -0.016207 -0.000002 -0.147949 0.000031 16 C -0.000001 -0.000305 -0.000002 -0.016207 0.000031 -0.147949 17 C 0.000031 -0.000002 -0.000305 0.000031 -0.016207 -0.000305 18 C -0.000002 0.000031 0.000031 -0.000305 -0.000305 -0.016207 13 14 15 16 17 18 1 C -0.000002 -0.000001 -0.000001 0.000000 0.000000 0.000000 2 C -0.000001 -0.000002 0.000000 -0.000001 0.000000 0.000000 3 C 0.000031 0.000000 -0.000002 0.000000 -0.000001 0.000000 4 C 0.000000 0.000031 0.000000 -0.000002 0.000000 -0.000001 5 C -0.000305 0.000000 0.000031 0.000000 -0.000002 -0.000001 6 C 0.000000 -0.000305 0.000000 0.000031 -0.000001 -0.000002 7 C -0.016207 0.000000 -0.000305 -0.000001 0.000031 -0.000002 8 C 0.000000 -0.016207 -0.000001 -0.000305 -0.000002 0.000031 9 C -0.147949 -0.000001 -0.016207 -0.000002 -0.000305 0.000031 10 C -0.000001 -0.147949 -0.000002 -0.016207 0.000031 -0.000305 11 C 0.677170 -0.000002 -0.147949 0.000031 -0.016207 -0.000305 12 C -0.000002 0.677170 0.000031 -0.147949 -0.000305 -0.016207 13 C 4.974527 0.000031 0.677170 -0.000305 -0.147949 -0.016207 14 C 0.000031 4.974527 -0.000305 0.677170 -0.016207 -0.147949 15 C 0.677170 -0.000305 4.974527 -0.016207 0.677170 -0.147949 16 C -0.000305 0.677170 -0.016207 4.974527 -0.147949 0.677170 17 C -0.147949 -0.016207 0.677170 -0.147949 4.974527 0.677170 18 C -0.016207 -0.147949 -0.147949 0.677170 0.677170 4.974527 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): = 6223.2552 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= -100.6354 YY= -100.6354 ZZ= -107.0475 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1374 YY= 2.1374 ZZ= -4.2748 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= -4966.5056 YYYY= -4966.5056 ZZZZ= -126.7349 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1655.5019 XXZZ= -876.8250 YYZZ= -876.8250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.514347006652D+02 E-N=-3.079938392434D+03 KE= 6.747006551908D+02 Symmetry AG KE= 1.832031887910D+02 Symmetry B1G KE= 1.459438149436D+02 Symmetry B2G KE= 4.116262201560D+00 Symmetry B3G KE= 4.116262201560D+00 Symmetry AU KE= 4.319439412709D+00 Symmetry B1U KE= 6.272542084012D+00 Symmetry B2U KE= 1.778058072316D+02 Symmetry B3U KE= 1.489233383248D+02 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 0.019160854 -0.022835017 0.000000000 2 6 0.010195273 -0.028011303 0.000000000 3 6 0.025815358 -0.014904495 0.000000000 4 6 0.000000004 -0.029808998 0.000000000 5 6 0.029356132 -0.005176282 0.000000000 6 6 -0.010195279 -0.028011296 0.000000000 7 6 0.029356133 0.005176279 0.000000000 8 6 -0.019160850 -0.022835026 0.000000000 9 6 0.025815357 0.014904493 0.000000000 10 6 -0.025815357 -0.014904493 0.000000000 11 6 0.019160850 0.022835026 0.000000000 12 6 -0.029356133 -0.005176279 0.000000000 13 6 0.010195279 0.028011296 0.000000000 14 6 -0.029356132 0.005176282 -0.000000000 15 6 -0.000000004 0.029808998 0.000000000 16 6 -0.025815358 0.014904495 -0.000000000 17 6 -0.010195273 0.028011303 -0.000000000 18 6 -0.019160854 0.022835017 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029808998 RMS 0.017210234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085831604 RMS 0.049554895 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=-1.89256866D-01 EMin= 2.49693242D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.11755041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R2 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R3 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R4 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R5 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R6 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R7 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R8 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R9 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R10 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R11 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R12 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R13 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R14 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R15 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R16 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R17 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 R18 2.58731 -0.08583 0.00000 -0.07071 -0.07071 2.51659 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 -0.00000 -0.00000 2.79253 A7 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A8 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A9 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A10 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A11 2.79253 -0.00000 0.00000 -0.00000 -0.00000 2.79253 A12 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A13 2.79253 -0.00000 0.00000 -0.00000 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 0.085832 0.000450 NO RMS Force 0.049555 0.000300 NO Maximum Displacement 0.203603 0.001800 NO RMS Displacement 0.117550 0.001200 NO Predicted change in Energy=-8.623208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464800 2.937435 -0.000000 2 6 0 -1.311493 3.603297 -0.000000 3 6 0 -3.320816 1.917274 -0.000000 4 6 0 -0.000000 3.834548 -0.000000 5 6 0 -3.776293 0.665862 -0.000000 6 6 0 1.311493 3.603297 -0.000000 7 6 0 -3.776293 -0.665862 -0.000000 8 6 0 2.464800 2.937435 -0.000000 9 6 0 -3.320816 -1.917274 -0.000000 10 6 0 3.320816 1.917274 -0.000000 11 6 0 -2.464800 -2.937435 -0.000000 12 6 0 3.776293 0.665862 -0.000000 13 6 0 -1.311493 -3.603297 -0.000000 14 6 0 3.776293 -0.665862 -0.000000 15 6 0 0.000000 -3.834548 -0.000000 16 6 0 3.320816 -1.917274 -0.000000 17 6 0 1.311493 -3.603297 -0.000000 18 6 0 2.464800 -2.937435 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331725 0.000000 3 C 1.331725 2.622986 0.000000 4 C 2.622986 1.331725 3.834548 0.000000 5 C 2.622986 3.834548 1.331725 4.929600 0.000000 6 C 3.834548 2.622986 4.929600 1.331725 5.874869 7 C 3.834548 4.929600 2.622986 5.874869 1.331725 8 C 4.929600 3.834548 5.874869 2.622986 6.641633 9 C 4.929600 5.874869 3.834548 6.641633 2.622986 10 C 5.874869 4.929600 6.641633 3.834548 7.206594 11 C 5.874869 6.641633 4.929600 7.206594 3.834548 12 C 6.641633 5.874869 7.206594 4.929600 7.552586 13 C 6.641633 7.206594 5.874869 7.552586 4.929600 14 C 7.206594 6.641633 7.552586 5.874869 7.669097 15 C 7.206594 7.552586 6.641633 7.669097 5.874869 16 C 7.552586 7.206594 7.669097 6.641633 7.552586 17 C 7.552586 7.669097 7.206594 7.552586 6.641633 18 C 7.669097 7.552586 7.552586 7.206594 7.206594 6 7 8 9 10 6 C 0.000000 7 C 6.641633 0.000000 8 C 1.331725 7.206594 0.000000 9 C 7.206594 1.331725 7.552586 0.000000 10 C 2.622986 7.552586 1.331725 7.669097 0.000000 11 C 7.552586 2.622986 7.669097 1.331725 7.552586 12 C 3.834548 7.669097 2.622986 7.552586 1.331725 13 C 7.669097 3.834548 7.552586 2.622986 7.206594 14 C 4.929600 7.552586 3.834548 7.206594 2.622986 15 C 7.552586 4.929600 7.206594 3.834548 6.641633 16 C 5.874869 7.206594 4.929600 6.641633 3.834548 17 C 7.206594 5.874869 6.641633 4.929600 5.874869 18 C 6.641633 6.641633 5.874869 5.874869 4.929600 11 12 13 14 15 11 C 0.000000 12 C 7.206594 0.000000 13 C 1.331725 6.641633 0.000000 14 C 6.641633 1.331725 5.874869 0.000000 15 C 2.622986 5.874869 1.331725 4.929600 0.000000 16 C 5.874869 2.622986 4.929600 1.331725 3.834548 17 C 3.834548 4.929600 2.622986 3.834548 1.331725 18 C 4.929600 3.834548 3.834548 2.622986 2.622986 16 17 18 16 C 0.000000 17 C 2.622986 0.000000 18 C 1.331725 1.331725 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 3.834548 0.000000 2 6 0 1.311493 3.603297 0.000000 3 6 0 -1.311493 3.603297 0.000000 4 6 0 2.464800 2.937435 0.000000 5 6 0 -2.464800 2.937435 0.000000 6 6 0 3.320816 1.917274 0.000000 7 6 0 -3.320816 1.917274 0.000000 8 6 0 3.776293 0.665862 0.000000 9 6 0 -3.776293 0.665862 0.000000 10 6 0 3.776293 -0.665862 0.000000 11 6 0 -3.776293 -0.665862 0.000000 12 6 0 3.320816 -1.917274 0.000000 13 6 0 -3.320816 -1.917274 0.000000 14 6 0 2.464800 -2.937435 0.000000 15 6 0 -2.464800 -2.937435 0.000000 16 6 0 1.311493 -3.603297 0.000000 17 6 0 -1.311493 -3.603297 0.000000 18 6 0 -0.000000 -3.834548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3182475 0.3182475 0.1591237 Standard basis: 6-311G(d) (5D, 7F) There are 66 symmetry adapted cartesian basis functions of AG symmetry. There are 60 symmetry adapted cartesian basis functions of B1G symmetry. There are 21 symmetry adapted cartesian basis functions of B2G symmetry. There are 24 symmetry adapted cartesian basis functions of B3G symmetry. There are 21 symmetry adapted cartesian basis functions of AU symmetry. There are 24 symmetry adapted cartesian basis functions of B1U symmetry. There are 66 symmetry adapted cartesian basis functions of B2U symmetry. There are 60 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 56 symmetry adapted basis functions of B1G symmetry. There are 21 symmetry adapted basis functions of B2G symmetry. There are 24 symmetry adapted basis functions of B3G symmetry. There are 21 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 56 symmetry adapted basis functions of B3U symmetry. 324 basis functions, 576 primitive gaussians, 342 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 772.5483336789 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. NBasis= 324 RedAO= T EigKep= 5.23D-06 NBF= 61 56 21 24 21 24 61 56 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 61 56 21 24 21 24 61 56 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= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1566388217. 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(RHF) = -680.914108936 A.U. after 11 cycles NFock= 11 Conv=0.26D-10 -V/T= 2.0060 ExpMin= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 19 324 NBasis= 324 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.95498744D+02 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 593406220 words. Actual scratch disk usage= 483626252 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 = 0.2714913643D+00 E2= -0.4092366460D+00 alpha-beta T2 = 0.9975840809D+00 E2= -0.1827616733D+01 beta-beta T2 = 0.2714913643D+00 E2= -0.4092366460D+00 ANorm= 0.1593915559D+01 E2 = -0.2646090025D+01 EUMP2 = -0.68356019896134D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1566392021. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.01D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.81D-04 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.19D-05 Max=2.37D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.03D-05 Max=7.73D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-06 Max=8.92D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-07 Max=8.62D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.70D-08 Max=4.88D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-09 Max=2.89D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.63D-11 Max=2.40D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=6.93D-12 Max=1.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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. 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 0.010873171 -0.012958140 0.000000000 2 6 0.005785503 -0.015895491 0.000000000 3 6 0.014649361 -0.008457831 0.000000000 4 6 -0.000000015 -0.016915647 0.000000000 5 6 0.016658663 -0.002937357 0.000000000 6 6 -0.005785475 -0.015895507 0.000000000 7 6 0.016658656 0.002937355 0.000000000 8 6 -0.010873186 -0.012958122 0.000000000 9 6 0.014649367 0.008457843 0.000000000 10 6 -0.014649367 -0.008457843 0.000000000 11 6 0.010873186 0.012958122 0.000000000 12 6 -0.016658656 -0.002937355 0.000000000 13 6 0.005785475 0.015895507 0.000000000 14 6 -0.016658663 0.002937357 -0.000000000 15 6 0.000000015 0.016915647 0.000000000 16 6 -0.014649361 0.008457831 -0.000000000 17 6 -0.005785503 0.015895491 -0.000000000 18 6 -0.010873171 0.012958140 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016915647 RMS 0.009766251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048706662 RMS 0.028120799 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= -8.66D-02 DEPred=-8.62D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.00D+00 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 0.52503 RFO step: Lambda= 0.00000000D+00 EMin= 2.49693242D-02 Quartic linear search produced a step of 1.04399. Iteration 1 RMS(Cart)= 0.12272165 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.56D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R2 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R3 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R4 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R5 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R6 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R7 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R8 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R9 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R10 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R11 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R12 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R13 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R14 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R15 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R16 2.51659 -0.04871 -0.07382 -0.00000 -0.07382 2.44277 R17 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 R18 2.51659 -0.04871 -0.07382 0.00000 -0.07382 2.44277 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 0.00000 -0.00000 2.79253 A7 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A8 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A9 2.79253 0.00000 -0.00000 0.00000 -0.00000 2.79253 A10 2.79253 0.00000 -0.00000 0.00000 -0.00000 2.79253 A11 2.79253 0.00000 -0.00000 0.00000 0.00000 2.79253 A12 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A13 2.79253 0.00000 0.00000 0.00000 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 0.048707 0.000450 NO RMS Force 0.028121 0.000300 NO Maximum Displacement 0.212560 0.001800 NO RMS Displacement 0.122721 0.001200 NO Predicted change in Energy=-3.897002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392498 2.851268 0.000000 2 6 0 -1.273022 3.497599 0.000000 3 6 0 -3.223404 1.861033 0.000000 4 6 0 -0.000000 3.722067 0.000000 5 6 0 -3.665520 0.646330 0.000000 6 6 0 1.273022 3.497599 0.000000 7 6 0 -3.665520 -0.646330 0.000000 8 6 0 2.392498 2.851268 0.000000 9 6 0 -3.223404 -1.861033 0.000000 10 6 0 3.223404 1.861033 0.000000 11 6 0 -2.392498 -2.851268 0.000000 12 6 0 3.665520 0.646330 0.000000 13 6 0 -1.273022 -3.497599 0.000000 14 6 0 3.665520 -0.646330 0.000000 15 6 0 0.000000 -3.722067 0.000000 16 6 0 3.223404 -1.861033 0.000000 17 6 0 1.273022 -3.497599 0.000000 18 6 0 2.392498 -2.851268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.292660 0.000000 3 C 1.292660 2.546044 0.000000 4 C 2.546044 1.292660 3.722067 0.000000 5 C 2.546044 3.722067 1.292660 4.784997 0.000000 6 C 3.722067 2.546044 4.784997 1.292660 5.702537 7 C 3.722067 4.784997 2.546044 5.702537 1.292660 8 C 4.784997 3.722067 5.702537 2.546044 6.446809 9 C 4.784997 5.702537 3.722067 6.446809 2.546044 10 C 5.702537 4.784997 6.446809 3.722067 6.995197 11 C 5.702537 6.446809 4.784997 6.995197 3.722067 12 C 6.446809 5.702537 6.995197 4.784997 7.331040 13 C 6.446809 6.995197 5.702537 7.331040 4.784997 14 C 6.995197 6.446809 7.331040 5.702537 7.444133 15 C 6.995197 7.331040 6.446809 7.444133 5.702537 16 C 7.331040 6.995197 7.444133 6.446809 7.331040 17 C 7.331040 7.444133 6.995197 7.331040 6.446809 18 C 7.444133 7.331040 7.331040 6.995197 6.995197 6 7 8 9 10 6 C 0.000000 7 C 6.446809 0.000000 8 C 1.292660 6.995197 0.000000 9 C 6.995197 1.292660 7.331040 0.000000 10 C 2.546044 7.331040 1.292660 7.444133 0.000000 11 C 7.331040 2.546044 7.444133 1.292660 7.331040 12 C 3.722067 7.444133 2.546044 7.331040 1.292660 13 C 7.444133 3.722067 7.331040 2.546044 6.995197 14 C 4.784997 7.331040 3.722067 6.995197 2.546044 15 C 7.331040 4.784997 6.995197 3.722067 6.446809 16 C 5.702537 6.995197 4.784997 6.446809 3.722067 17 C 6.995197 5.702537 6.446809 4.784997 5.702537 18 C 6.446809 6.446809 5.702537 5.702537 4.784997 11 12 13 14 15 11 C 0.000000 12 C 6.995197 0.000000 13 C 1.292660 6.446809 0.000000 14 C 6.446809 1.292660 5.702537 0.000000 15 C 2.546044 5.702537 1.292660 4.784997 0.000000 16 C 5.702537 2.546044 4.784997 1.292660 3.722067 17 C 3.722067 4.784997 2.546044 3.722067 1.292660 18 C 4.784997 3.722067 3.722067 2.546044 2.546044 16 17 18 16 C 0.000000 17 C 2.546044 0.000000 18 C 1.292660 1.292660 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 3.722067 0.000000 2 6 0 1.273022 3.497599 0.000000 3 6 0 -1.273022 3.497599 0.000000 4 6 0 2.392498 2.851268 0.000000 5 6 0 -2.392498 2.851268 0.000000 6 6 0 3.223404 1.861033 0.000000 7 6 0 -3.223404 1.861033 0.000000 8 6 0 3.665520 0.646330 0.000000 9 6 0 -3.665520 0.646330 0.000000 10 6 0 3.665520 -0.646330 0.000000 11 6 0 -3.665520 -0.646330 0.000000 12 6 0 3.223404 -1.861033 0.000000 13 6 0 -3.223404 -1.861033 0.000000 14 6 0 2.392498 -2.851268 0.000000 15 6 0 -2.392498 -2.851268 0.000000 16 6 0 1.273022 -3.497599 0.000000 17 6 0 -1.273022 -3.497599 0.000000 18 6 0 -0.000000 -3.722067 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3377732 0.3377732 0.1688866 Standard basis: 6-311G(d) (5D, 7F) There are 66 symmetry adapted cartesian basis functions of AG symmetry. There are 60 symmetry adapted cartesian basis functions of B1G symmetry. There are 21 symmetry adapted cartesian basis functions of B2G symmetry. There are 24 symmetry adapted cartesian basis functions of B3G symmetry. There are 21 symmetry adapted cartesian basis functions of AU symmetry. There are 24 symmetry adapted cartesian basis functions of B1U symmetry. There are 66 symmetry adapted cartesian basis functions of B2U symmetry. There are 60 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 56 symmetry adapted basis functions of B1G symmetry. There are 21 symmetry adapted basis functions of B2G symmetry. There are 24 symmetry adapted basis functions of B3G symmetry. There are 21 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 56 symmetry adapted basis functions of B3U symmetry. 324 basis functions, 576 primitive gaussians, 342 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.8949305052 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. NBasis= 324 RedAO= T EigKep= 2.84D-06 NBF= 61 56 21 24 21 24 61 56 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 61 56 21 24 21 24 61 56 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= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1566388217. 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(RHF) = -681.005352477 A.U. after 11 cycles NFock= 11 Conv=0.30D-10 -V/T= 2.0024 ExpMin= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 19 324 NBasis= 324 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.13036962D+03 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 604500876 words. Actual scratch disk usage= 493222796 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 = 0.2562187825D+00 E2= -0.4017546574D+00 alpha-beta T2 = 0.9344578340D+00 E2= -0.1784786775D+01 beta-beta T2 = 0.2562187825D+00 E2= -0.4017546574D+00 ANorm= 0.1564255541D+01 E2 = -0.2588296090D+01 EUMP2 = -0.68359364856676D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1566392021. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.72D-03 Max=1.49D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.15D-04 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.69D-05 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.00D-05 Max=7.60D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-06 Max=8.20D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-07 Max=8.35D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-08 Max=4.34D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-09 Max=3.02D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.04D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=6.86D-12 Max=1.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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. 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 -0.000053022 0.000063189 0.000000000 2 6 -0.000028142 0.000077604 0.000000000 3 6 -0.000071538 0.000041190 0.000000000 4 6 -0.000000071 0.000082517 0.000000000 5 6 -0.000081251 0.000014398 0.000000000 6 6 0.000028259 0.000077518 0.000000000 7 6 -0.000081248 -0.000014369 0.000000000 8 6 0.000052987 0.000063284 0.000000000 9 6 -0.000071524 -0.000041193 0.000000000 10 6 0.000071524 0.000041193 0.000000000 11 6 -0.000052987 -0.000063284 0.000000000 12 6 0.000081248 0.000014369 0.000000000 13 6 -0.000028259 -0.000077518 0.000000000 14 6 0.000081251 -0.000014398 -0.000000000 15 6 0.000000071 -0.000082517 0.000000000 16 6 0.000071538 -0.000041190 -0.000000000 17 6 0.000028142 -0.000077604 -0.000000000 18 6 0.000053022 -0.000063189 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082517 RMS 0.000047645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237675 RMS 0.000137188 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= -3.34D-02 DEPred=-3.90D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4853D-01 9.3959D-01 Trust test= 8.58D-01 RLast= 3.13D-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 --- 0.50624 0.50624 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 0.66301 RFO step: Lambda= 0.00000000D+00 EMin= 2.49693242D-02 Quartic linear search produced a step of -0.00435. Iteration 1 RMS(Cart)= 0.00053351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-06 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R2 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R3 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R4 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R5 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R6 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R7 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R8 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R9 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R10 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R11 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R12 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R13 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R14 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R15 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R16 2.44277 0.00024 0.00032 -0.00000 0.00032 2.44309 R17 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 R18 2.44277 0.00024 0.00032 0.00000 0.00032 2.44309 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 0.00000 0.00000 2.79253 A7 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A8 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A9 2.79253 -0.00000 0.00000 -0.00000 0.00000 2.79253 A10 2.79253 -0.00000 -0.00000 -0.00000 0.00000 2.79253 A11 2.79253 -0.00000 -0.00000 -0.00000 -0.00000 2.79253 A12 2.79253 0.00000 -0.00000 0.00000 -0.00000 2.79253 A13 2.79253 0.00000 0.00000 0.00000 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 0.000238 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-7.579626D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2927 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.2927 -DE/DX = 0.0002 ! ! R3 R(2,4) 1.2927 -DE/DX = 0.0002 ! ! R4 R(3,5) 1.2927 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.2927 -DE/DX = 0.0002 ! ! R6 R(5,7) 1.2927 -DE/DX = 0.0002 ! ! R7 R(6,8) 1.2927 -DE/DX = 0.0002 ! ! R8 R(7,9) 1.2927 -DE/DX = 0.0002 ! ! R9 R(8,10) 1.2927 -DE/DX = 0.0002 ! ! R10 R(9,11) 1.2927 -DE/DX = 0.0002 ! ! R11 R(10,12) 1.2927 -DE/DX = 0.0002 ! ! R12 R(11,13) 1.2927 -DE/DX = 0.0002 ! ! R13 R(12,14) 1.2927 -DE/DX = 0.0002 ! ! R14 R(13,15) 1.2927 -DE/DX = 0.0002 ! ! R15 R(14,16) 1.2927 -DE/DX = 0.0002 ! ! R16 R(15,17) 1.2927 -DE/DX = 0.0002 ! ! R17 R(16,18) 1.2927 -DE/DX = 0.0002 ! ! R18 R(17,18) 1.2927 -DE/DX = 0.0002 ! ! 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 -2.392498 2.851268 0.000000 2 6 0 -1.273022 3.497599 0.000000 3 6 0 -3.223404 1.861033 0.000000 4 6 0 -0.000000 3.722067 0.000000 5 6 0 -3.665520 0.646330 0.000000 6 6 0 1.273022 3.497599 0.000000 7 6 0 -3.665520 -0.646330 0.000000 8 6 0 2.392498 2.851268 0.000000 9 6 0 -3.223404 -1.861033 0.000000 10 6 0 3.223404 1.861033 0.000000 11 6 0 -2.392498 -2.851268 0.000000 12 6 0 3.665520 0.646330 0.000000 13 6 0 -1.273022 -3.497599 0.000000 14 6 0 3.665520 -0.646330 0.000000 15 6 0 0.000000 -3.722067 0.000000 16 6 0 3.223404 -1.861033 0.000000 17 6 0 1.273022 -3.497599 0.000000 18 6 0 2.392498 -2.851268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.292660 0.000000 3 C 1.292660 2.546044 0.000000 4 C 2.546044 1.292660 3.722067 0.000000 5 C 2.546044 3.722067 1.292660 4.784997 0.000000 6 C 3.722067 2.546044 4.784997 1.292660 5.702537 7 C 3.722067 4.784997 2.546044 5.702537 1.292660 8 C 4.784997 3.722067 5.702537 2.546044 6.446809 9 C 4.784997 5.702537 3.722067 6.446809 2.546044 10 C 5.702537 4.784997 6.446809 3.722067 6.995197 11 C 5.702537 6.446809 4.784997 6.995197 3.722067 12 C 6.446809 5.702537 6.995197 4.784997 7.331040 13 C 6.446809 6.995197 5.702537 7.331040 4.784997 14 C 6.995197 6.446809 7.331040 5.702537 7.444133 15 C 6.995197 7.331040 6.446809 7.444133 5.702537 16 C 7.331040 6.995197 7.444133 6.446809 7.331040 17 C 7.331040 7.444133 6.995197 7.331040 6.446809 18 C 7.444133 7.331040 7.331040 6.995197 6.995197 6 7 8 9 10 6 C 0.000000 7 C 6.446809 0.000000 8 C 1.292660 6.995197 0.000000 9 C 6.995197 1.292660 7.331040 0.000000 10 C 2.546044 7.331040 1.292660 7.444133 0.000000 11 C 7.331040 2.546044 7.444133 1.292660 7.331040 12 C 3.722067 7.444133 2.546044 7.331040 1.292660 13 C 7.444133 3.722067 7.331040 2.546044 6.995197 14 C 4.784997 7.331040 3.722067 6.995197 2.546044 15 C 7.331040 4.784997 6.995197 3.722067 6.446809 16 C 5.702537 6.995197 4.784997 6.446809 3.722067 17 C 6.995197 5.702537 6.446809 4.784997 5.702537 18 C 6.446809 6.446809 5.702537 5.702537 4.784997 11 12 13 14 15 11 C 0.000000 12 C 6.995197 0.000000 13 C 1.292660 6.446809 0.000000 14 C 6.446809 1.292660 5.702537 0.000000 15 C 2.546044 5.702537 1.292660 4.784997 0.000000 16 C 5.702537 2.546044 4.784997 1.292660 3.722067 17 C 3.722067 4.784997 2.546044 3.722067 1.292660 18 C 4.784997 3.722067 3.722067 2.546044 2.546044 16 17 18 16 C 0.000000 17 C 2.546044 0.000000 18 C 1.292660 1.292660 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 3.722067 -0.000000 2 6 0 1.273022 3.497599 -0.000000 3 6 0 -1.273022 3.497599 -0.000000 4 6 0 2.392498 2.851268 -0.000000 5 6 0 -2.392498 2.851268 -0.000000 6 6 0 3.223404 1.861033 -0.000000 7 6 0 -3.223404 1.861033 -0.000000 8 6 0 3.665520 0.646330 -0.000000 9 6 0 -3.665520 0.646330 -0.000000 10 6 0 3.665520 -0.646330 -0.000000 11 6 0 -3.665520 -0.646330 -0.000000 12 6 0 3.223404 -1.861033 -0.000000 13 6 0 -3.223404 -1.861033 -0.000000 14 6 0 2.392498 -2.851268 -0.000000 15 6 0 -2.392498 -2.851268 -0.000000 16 6 0 1.273022 -3.497599 -0.000000 17 6 0 -1.273022 -3.497599 -0.000000 18 6 0 -0.000000 -3.722067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3377732 0.3377732 0.1688866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.32013 -11.32001 -11.32001 -11.31966 -11.31966 Alpha occ. eigenvalues -- -11.31912 -11.31912 -11.31844 -11.31844 -11.31771 Alpha occ. eigenvalues -- -11.31771 -11.31702 -11.31702 -11.31646 -11.31646 Alpha occ. eigenvalues -- -11.31609 -11.31609 -11.31597 -1.16598 -1.15625 Alpha occ. eigenvalues -- -1.15625 -1.12776 -1.12776 -1.08257 -1.08257 Alpha occ. eigenvalues -- -1.02413 -1.02413 -0.95734 -0.95734 -0.89049 Alpha occ. eigenvalues -- -0.89049 -0.83070 -0.83070 -0.78769 -0.78769 Alpha occ. eigenvalues -- -0.77175 -0.57519 -0.57427 -0.55841 -0.55841 Alpha occ. eigenvalues -- -0.55802 -0.55802 -0.50830 -0.50830 -0.50719 Alpha occ. eigenvalues -- -0.50719 -0.42153 -0.42153 -0.41831 -0.41831 Alpha occ. eigenvalues -- -0.28718 -0.28718 -0.28228 -0.28228 Alpha virt. eigenvalues -- -0.04658 -0.04658 -0.04543 -0.04543 0.10600 Alpha virt. eigenvalues -- 0.10600 0.12311 0.12311 0.20254 0.20254 Alpha virt. eigenvalues -- 0.22755 0.22889 0.22889 0.27904 0.27904 Alpha virt. eigenvalues -- 0.42079 0.42079 0.42477 0.43664 0.43664 Alpha virt. eigenvalues -- 0.45595 0.45595 0.47421 0.47421 0.49312 Alpha virt. eigenvalues -- 0.49344 0.49642 0.49642 0.50078 0.50633 Alpha virt. eigenvalues -- 0.50633 0.51278 0.51278 0.51331 0.51331 Alpha virt. eigenvalues -- 0.51680 0.51680 0.51807 0.51807 0.54281 Alpha virt. eigenvalues -- 0.54281 0.56206 0.56206 0.57428 0.57428 Alpha virt. eigenvalues -- 0.59768 0.59768 0.64062 0.64062 0.66488 Alpha virt. eigenvalues -- 0.66488 0.66584 0.68824 0.68824 0.70302 Alpha virt. eigenvalues -- 0.70302 0.70497 0.70497 0.71928 0.71928 Alpha virt. eigenvalues -- 0.73880 0.73880 0.74364 0.75913 0.75913 Alpha virt. eigenvalues -- 0.81365 0.81365 0.85871 0.88409 0.88409 Alpha virt. eigenvalues -- 0.91339 0.91339 0.95787 0.95787 0.99331 Alpha virt. eigenvalues -- 0.99331 1.01424 1.01424 1.02836 1.02836 Alpha virt. eigenvalues -- 1.03559 1.03559 1.03986 1.13571 1.13571 Alpha virt. eigenvalues -- 1.21464 1.23314 1.23314 1.23911 1.23967 Alpha virt. eigenvalues -- 1.25301 1.25301 1.25377 1.25377 1.26837 Alpha virt. eigenvalues -- 1.26837 1.28348 1.28348 1.28859 1.28859 Alpha virt. eigenvalues -- 1.29706 1.29706 1.30038 1.30038 1.32327 Alpha virt. eigenvalues -- 1.32327 1.36192 1.36192 1.37157 1.37157 Alpha virt. eigenvalues -- 1.37502 1.37502 1.38979 1.38979 1.43163 Alpha virt. eigenvalues -- 1.43163 1.44118 1.47786 1.47786 1.48301 Alpha virt. eigenvalues -- 1.48301 1.48372 1.49015 1.49015 1.50031 Alpha virt. eigenvalues -- 1.50822 1.50822 1.53948 1.53948 1.60731 Alpha virt. eigenvalues -- 1.60731 1.63372 1.63372 1.63868 1.63868 Alpha virt. eigenvalues -- 1.64920 1.64920 1.68846 1.68846 1.77026 Alpha virt. eigenvalues -- 1.77026 1.78414 1.78414 1.84754 1.84754 Alpha virt. eigenvalues -- 1.90162 1.96012 1.96012 1.96419 1.96419 Alpha virt. eigenvalues -- 1.97259 1.97259 2.01960 2.01960 2.09705 Alpha virt. eigenvalues -- 2.09705 2.12866 2.15279 2.15461 2.15461 Alpha virt. eigenvalues -- 2.16745 2.16745 2.20083 2.20083 2.21662 Alpha virt. eigenvalues -- 2.21662 2.23495 2.34261 2.34261 2.41871 Alpha virt. eigenvalues -- 2.41871 2.49557 2.49557 2.50467 2.50467 Alpha virt. eigenvalues -- 2.65913 2.65913 2.67715 2.67715 2.74904 Alpha virt. eigenvalues -- 2.74904 2.79705 2.79705 2.87572 2.87572 Alpha virt. eigenvalues -- 2.88089 2.88089 2.90073 2.94520 2.94520 Alpha virt. eigenvalues -- 2.96367 2.96367 2.97835 3.11107 3.11107 Alpha virt. eigenvalues -- 3.17427 3.17427 3.19034 3.19034 3.21464 Alpha virt. eigenvalues -- 3.21464 3.21847 3.21847 3.22186 3.22186 Alpha virt. eigenvalues -- 3.23873 3.23873 3.23964 3.23964 3.25425 Alpha virt. eigenvalues -- 3.25425 3.25949 3.25949 3.28268 3.28868 Alpha virt. eigenvalues -- 3.28868 3.29622 3.29622 3.34107 3.34107 Alpha virt. eigenvalues -- 3.36582 3.36582 3.37261 3.37261 3.39029 Alpha virt. eigenvalues -- 3.39029 3.39089 3.45212 3.45212 3.47353 Alpha virt. eigenvalues -- 3.47945 3.58285 3.58285 3.64797 3.68217 Alpha virt. eigenvalues -- 3.72602 3.72602 3.74608 3.74608 3.76694 Alpha virt. eigenvalues -- 3.76694 3.77889 3.77889 3.78973 3.78973 Alpha virt. eigenvalues -- 3.97508 3.97508 4.38030 4.38030 5.00954 Alpha virt. eigenvalues -- 5.00954 5.41390 24.06233 24.28116 24.28116 Alpha virt. eigenvalues -- 24.63835 24.63835 24.91427 24.91427 25.13979 Alpha virt. eigenvalues -- 25.13979 25.38405 25.38405 25.70377 25.70377 Alpha virt. eigenvalues -- 26.11110 26.11110 26.50433 26.50433 26.67479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134157 0.717354 0.717354 -0.243825 -0.243825 -0.038926 2 C 0.717354 5.134157 -0.243825 0.717354 -0.038926 -0.243825 3 C 0.717354 -0.243825 5.134157 -0.038926 0.717354 -0.001727 4 C -0.243825 0.717354 -0.038926 5.134157 -0.001727 0.717354 5 C -0.243825 -0.038926 0.717354 -0.001727 5.134157 0.000052 6 C -0.038926 -0.243825 -0.001727 0.717354 0.000052 5.134157 7 C -0.038926 -0.001727 -0.243825 0.000052 0.717354 -0.000005 8 C -0.001727 -0.038926 0.000052 -0.243825 -0.000005 0.717354 9 C -0.001727 0.000052 -0.038926 -0.000005 -0.243825 -0.000002 10 C 0.000052 -0.001727 -0.000005 -0.038926 -0.000002 -0.243825 11 C 0.000052 -0.000005 -0.001727 -0.000002 -0.038926 0.000000 12 C -0.000005 0.000052 -0.000002 -0.001727 0.000000 -0.038926 13 C -0.000005 -0.000002 0.000052 0.000000 -0.001727 0.000001 14 C -0.000002 -0.000005 0.000000 0.000052 0.000001 -0.001727 15 C -0.000002 0.000000 -0.000005 0.000001 0.000052 0.000000 16 C 0.000000 -0.000002 0.000001 -0.000005 0.000000 0.000052 17 C 0.000000 0.000001 -0.000002 0.000000 -0.000005 -0.000002 18 C 0.000001 0.000000 0.000000 -0.000002 -0.000002 -0.000005 7 8 9 10 11 12 1 C -0.038926 -0.001727 -0.001727 0.000052 0.000052 -0.000005 2 C -0.001727 -0.038926 0.000052 -0.001727 -0.000005 0.000052 3 C -0.243825 0.000052 -0.038926 -0.000005 -0.001727 -0.000002 4 C 0.000052 -0.243825 -0.000005 -0.038926 -0.000002 -0.001727 5 C 0.717354 -0.000005 -0.243825 -0.000002 -0.038926 0.000000 6 C -0.000005 0.717354 -0.000002 -0.243825 0.000000 -0.038926 7 C 5.134157 -0.000002 0.717354 0.000000 -0.243825 0.000001 8 C -0.000002 5.134157 0.000000 0.717354 0.000001 -0.243825 9 C 0.717354 0.000000 5.134157 0.000001 0.717354 0.000000 10 C 0.000000 0.717354 0.000001 5.134157 0.000000 0.717354 11 C -0.243825 0.000001 0.717354 0.000000 5.134157 -0.000002 12 C 0.000001 -0.243825 0.000000 0.717354 -0.000002 5.134157 13 C -0.038926 0.000000 -0.243825 -0.000002 0.717354 -0.000005 14 C 0.000000 -0.038926 -0.000002 -0.243825 -0.000005 0.717354 15 C -0.001727 -0.000002 -0.038926 -0.000005 -0.243825 0.000052 16 C -0.000002 -0.001727 -0.000005 -0.038926 0.000052 -0.243825 17 C 0.000052 -0.000005 -0.001727 0.000052 -0.038926 -0.001727 18 C -0.000005 0.000052 0.000052 -0.001727 -0.001727 -0.038926 13 14 15 16 17 18 1 C -0.000005 -0.000002 -0.000002 0.000000 0.000000 0.000001 2 C -0.000002 -0.000005 0.000000 -0.000002 0.000001 0.000000 3 C 0.000052 0.000000 -0.000005 0.000001 -0.000002 0.000000 4 C 0.000000 0.000052 0.000001 -0.000005 0.000000 -0.000002 5 C -0.001727 0.000001 0.000052 0.000000 -0.000005 -0.000002 6 C 0.000001 -0.001727 0.000000 0.000052 -0.000002 -0.000005 7 C -0.038926 0.000000 -0.001727 -0.000002 0.000052 -0.000005 8 C 0.000000 -0.038926 -0.000002 -0.001727 -0.000005 0.000052 9 C -0.243825 -0.000002 -0.038926 -0.000005 -0.001727 0.000052 10 C -0.000002 -0.243825 -0.000005 -0.038926 0.000052 -0.001727 11 C 0.717354 -0.000005 -0.243825 0.000052 -0.038926 -0.001727 12 C -0.000005 0.717354 0.000052 -0.243825 -0.001727 -0.038926 13 C 5.134157 0.000052 0.717354 -0.001727 -0.243825 -0.038926 14 C 0.000052 5.134157 -0.001727 0.717354 -0.038926 -0.243825 15 C 0.717354 -0.001727 5.134157 -0.038926 0.717354 -0.243825 16 C -0.001727 0.717354 -0.038926 5.134157 -0.243825 0.717354 17 C -0.243825 -0.038926 0.717354 -0.243825 5.134157 0.717354 18 C -0.038926 -0.243825 -0.243825 0.717354 0.717354 5.134157 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): = 5567.2608 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= -99.1945 YY= -99.1945 ZZ= -103.1731 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3262 YY= 1.3262 ZZ= -2.6524 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= -4330.3572 YYYY= -4330.3572 ZZZZ= -118.5046 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1443.4524 XXZZ= -758.3021 YYZZ= -758.3021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.958949305052D+02 E-N=-3.173960583447D+03 KE= 6.793772862680D+02 Symmetry AG KE= 1.843696784346D+02 Symmetry B1G KE= 1.469091703174D+02 Symmetry B2G KE= 4.219975607806D+00 Symmetry B3G KE= 4.219975607806D+00 Symmetry AU KE= 4.438761233647D+00 Symmetry B1U KE= 6.433797617934D+00 Symmetry B2U KE= 1.787022659588D+02 Symmetry B3U KE= 1.500836614900D+02 1\1\GINC-CX1-108-11-3\FOpt\RMP2-FC\6-311G(d)\C18\RZEPA\30-Aug-2019\0\\ # MP2(FC)/6-311G(d) opt freq integral=(acc2e=14,grid=ultrafine) scf=co nver=10\\c18.mol\\0,1\C,-2.3924983452,2.851268494,0.\C,-1.2730217813,3 .4975985906,0.\C,-3.2234042992,1.8610333367,0.\C,-0.0000000027,3.72206 66782,0.\C,-3.6655201223,0.6463300931,0.\C,1.2730217762,3.4975985925,0 .\C,-3.6655201214,-0.6463300985,0.\C,2.3924983411,2.8512684975,0.\C,-3 .2234042965,-1.8610333414,0.\C,3.2234042965,1.8610333414,0.\C,-2.39249 83411,-2.8512684975,0.\C,3.6655201214,0.6463300985,0.\C,-1.2730217762, -3.4975985925,0.\C,3.6655201223,-0.6463300931,0.\C,0.0000000027,-3.722 0666782,0.\C,3.2234042992,-1.8610333367,0.\C,1.2730217813,-3.497598590 6,0.\C,2.3924983452,-2.851268494,0.\\Version=ES64L-G16RevA.03\HF=-681. 0053525\MP2=-683.5936486\RMSD=2.964e-11\RMSF=4.764e-05\Dipole=0.,0.,0. \PG=D18H [9C2'(C1.C1)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 41 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 51.2 seconds. File lengths (MBytes): RWF= 3808 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 30 10:10:05 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311G(d) Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=1,11=1,14=-4,25=1,27=14,30=1,70=2,71=2,75=-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=2,19=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=2,19=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,-2.3924983452,2.851268494,0. C,0,-1.2730217813,3.4975985906,0. C,0,-3.2234042992,1.8610333367,0. C,0,-0.0000000027,3.7220666782,0. C,0,-3.6655201223,0.6463300931,0. C,0,1.2730217762,3.4975985925,0. C,0,-3.6655201214,-0.6463300985,0. C,0,2.3924983411,2.8512684975,0. C,0,-3.2234042965,-1.8610333414,0. C,0,3.2234042965,1.8610333414,0. C,0,-2.3924983411,-2.8512684975,0. C,0,3.6655201214,0.6463300985,0. C,0,-1.2730217762,-3.4975985925,0. C,0,3.6655201223,-0.6463300931,0. C,0,0.0000000027,-3.7220666782,0. C,0,3.2234042992,-1.8610333367,0. C,0,1.2730217813,-3.4975985906,0. C,0,2.3924983452,-2.851268494,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2927 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2927 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2927 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.2927 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.2927 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2927 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.2927 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.2927 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.2927 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.2927 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.2927 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.2927 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.2927 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.2927 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.2927 calculate D2E/DX2 analytically ! ! R16 R(15,17) 1.2927 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.2927 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2927 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 -2.392498 2.851268 0.000000 2 6 0 -1.273022 3.497599 0.000000 3 6 0 -3.223404 1.861033 0.000000 4 6 0 -0.000000 3.722067 0.000000 5 6 0 -3.665520 0.646330 0.000000 6 6 0 1.273022 3.497599 0.000000 7 6 0 -3.665520 -0.646330 0.000000 8 6 0 2.392498 2.851268 0.000000 9 6 0 -3.223404 -1.861033 0.000000 10 6 0 3.223404 1.861033 0.000000 11 6 0 -2.392498 -2.851268 0.000000 12 6 0 3.665520 0.646330 0.000000 13 6 0 -1.273022 -3.497599 0.000000 14 6 0 3.665520 -0.646330 0.000000 15 6 0 0.000000 -3.722067 0.000000 16 6 0 3.223404 -1.861033 0.000000 17 6 0 1.273022 -3.497599 0.000000 18 6 0 2.392498 -2.851268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.292660 0.000000 3 C 1.292660 2.546044 0.000000 4 C 2.546044 1.292660 3.722067 0.000000 5 C 2.546044 3.722067 1.292660 4.784997 0.000000 6 C 3.722067 2.546044 4.784997 1.292660 5.702537 7 C 3.722067 4.784997 2.546044 5.702537 1.292660 8 C 4.784997 3.722067 5.702537 2.546044 6.446809 9 C 4.784997 5.702537 3.722067 6.446809 2.546044 10 C 5.702537 4.784997 6.446809 3.722067 6.995197 11 C 5.702537 6.446809 4.784997 6.995197 3.722067 12 C 6.446809 5.702537 6.995197 4.784997 7.331040 13 C 6.446809 6.995197 5.702537 7.331040 4.784997 14 C 6.995197 6.446809 7.331040 5.702537 7.444133 15 C 6.995197 7.331040 6.446809 7.444133 5.702537 16 C 7.331040 6.995197 7.444133 6.446809 7.331040 17 C 7.331040 7.444133 6.995197 7.331040 6.446809 18 C 7.444133 7.331040 7.331040 6.995197 6.995197 6 7 8 9 10 6 C 0.000000 7 C 6.446809 0.000000 8 C 1.292660 6.995197 0.000000 9 C 6.995197 1.292660 7.331040 0.000000 10 C 2.546044 7.331040 1.292660 7.444133 0.000000 11 C 7.331040 2.546044 7.444133 1.292660 7.331040 12 C 3.722067 7.444133 2.546044 7.331040 1.292660 13 C 7.444133 3.722067 7.331040 2.546044 6.995197 14 C 4.784997 7.331040 3.722067 6.995197 2.546044 15 C 7.331040 4.784997 6.995197 3.722067 6.446809 16 C 5.702537 6.995197 4.784997 6.446809 3.722067 17 C 6.995197 5.702537 6.446809 4.784997 5.702537 18 C 6.446809 6.446809 5.702537 5.702537 4.784997 11 12 13 14 15 11 C 0.000000 12 C 6.995197 0.000000 13 C 1.292660 6.446809 0.000000 14 C 6.446809 1.292660 5.702537 0.000000 15 C 2.546044 5.702537 1.292660 4.784997 0.000000 16 C 5.702537 2.546044 4.784997 1.292660 3.722067 17 C 3.722067 4.784997 2.546044 3.722067 1.292660 18 C 4.784997 3.722067 3.722067 2.546044 2.546044 16 17 18 16 C 0.000000 17 C 2.546044 0.000000 18 C 1.292660 1.292660 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 3.722067 0.000000 2 6 0 1.273022 3.497599 0.000000 3 6 0 -1.273022 3.497599 0.000000 4 6 0 2.392498 2.851268 0.000000 5 6 0 -2.392498 2.851268 0.000000 6 6 0 3.223404 1.861033 0.000000 7 6 0 -3.223404 1.861033 0.000000 8 6 0 3.665520 0.646330 0.000000 9 6 0 -3.665520 0.646330 0.000000 10 6 0 3.665520 -0.646330 0.000000 11 6 0 -3.665520 -0.646330 0.000000 12 6 0 3.223404 -1.861033 0.000000 13 6 0 -3.223404 -1.861033 0.000000 14 6 0 2.392498 -2.851268 0.000000 15 6 0 -2.392498 -2.851268 0.000000 16 6 0 1.273022 -3.497599 0.000000 17 6 0 -1.273022 -3.497599 0.000000 18 6 0 -0.000000 -3.722067 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3377732 0.3377732 0.1688866 Standard basis: 6-311G(d) (5D, 7F) There are 66 symmetry adapted cartesian basis functions of AG symmetry. There are 60 symmetry adapted cartesian basis functions of B1G symmetry. There are 21 symmetry adapted cartesian basis functions of B2G symmetry. There are 24 symmetry adapted cartesian basis functions of B3G symmetry. There are 21 symmetry adapted cartesian basis functions of AU symmetry. There are 24 symmetry adapted cartesian basis functions of B1U symmetry. There are 66 symmetry adapted cartesian basis functions of B2U symmetry. There are 60 symmetry adapted cartesian basis functions of B3U symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 56 symmetry adapted basis functions of B1G symmetry. There are 21 symmetry adapted basis functions of B2G symmetry. There are 24 symmetry adapted basis functions of B3G symmetry. There are 21 symmetry adapted basis functions of AU symmetry. There are 24 symmetry adapted basis functions of B1U symmetry. There are 61 symmetry adapted basis functions of B2U symmetry. There are 56 symmetry adapted basis functions of B3U symmetry. 324 basis functions, 576 primitive gaussians, 342 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.8949305052 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. NBasis= 324 RedAO= T EigKep= 2.84D-06 NBF= 61 56 21 24 21 24 61 56 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 61 56 21 24 21 24 61 56 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: Keep R1 ints in memory in symmetry-blocked form, NReq=1566388217. 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(RHF) = -681.005352477 A.U. after 1 cycles NFock= 1 Conv=0.23D-10 -V/T= 2.0024 ExpMin= 1.46D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 19 324 NBasis= 324 NAE= 54 NBE= 54 NFC= 18 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.13036962D+03 Disk-based method using ON**2 memory for 36 occupieds at a time. Permanent disk used for amplitudes= 264543165 words. Estimated scratch disk usage= 580514568 words. Actual scratch disk usage= 528051976 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 = 0.2562187825D+00 E2= -0.4017546574D+00 alpha-beta T2 = 0.9344578340D+00 E2= -0.1784786775D+01 beta-beta T2 = 0.2562187825D+00 E2= -0.4017546574D+00 ANorm= 0.1564255541D+01 E2 = -0.2588296090D+01 EUMP2 = -0.68359364856676D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1566392021. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 2.56D-14 1.75D-09 XBig12= 9.36D+02 1.56D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.56D-14 1.75D-09 XBig12= 5.37D+01 1.75D+00. 54 vectors produced by pass 2 Test12= 2.56D-14 1.75D-09 XBig12= 1.55D+00 3.32D-01. 54 vectors produced by pass 3 Test12= 2.56D-14 1.75D-09 XBig12= 9.67D-02 6.68D-02. 54 vectors produced by pass 4 Test12= 2.56D-14 1.75D-09 XBig12= 2.00D-03 1.00D-02. 54 vectors produced by pass 5 Test12= 2.56D-14 1.75D-09 XBig12= 2.25D-05 9.41D-04. 54 vectors produced by pass 6 Test12= 2.56D-14 1.75D-09 XBig12= 3.22D-07 1.14D-04. 54 vectors produced by pass 7 Test12= 2.56D-14 1.75D-09 XBig12= 2.14D-09 9.72D-06. 32 vectors produced by pass 8 Test12= 2.56D-14 1.75D-09 XBig12= 9.23D-12 5.29D-07. 3 vectors produced by pass 9 Test12= 2.56D-14 1.75D-09 XBig12= 6.32D-14 4.83D-08. 2 vectors produced by pass 10 Test12= 2.56D-14 1.75D-09 XBig12= 4.64D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 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. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 425152800 In DefCFB: NBatch= 1 ICI= 54 ICA=270 LFMax= 54 Large arrays: LIAPS= 6462322560 LIARS= 663185880 words. Semi-Direct transformation. ModeAB= 4 MOrb= 54 LenV= 2880455265 LASXX= 815904441 LTotXX= 815904441 LenRXX= 1640075391 LTotAB= 824170950 MaxLAS= 196882488 LenRXY= 0 NonZer= 2455979832 LenScr= 3698417664 LnRSAI= 196882488 LnScr1= 296482816 LExtra= 0 Total= 5831858359 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 54. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2562187825D+00 E2= -0.4017546574D+00 alpha-beta T2 = 0.9344578340D+00 E2= -0.1784786775D+01 beta-beta T2 = 0.2562187825D+00 E2= -0.4017546574D+00 ANorm= 0.2212191402D+01 E2 = -0.2588296090D+01 EUMP2 = -0.68359364856676D+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=3.72D-03 Max=1.49D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.15D-04 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.69D-05 Max=2.27D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.00D-05 Max=7.60D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.64D-06 Max=8.20D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-07 Max=8.35D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-08 Max=4.34D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-09 Max=3.02D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.04D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=6.86D-12 Max=1.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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. Would need an additional 576827154 words for in-memory AO integral storage. DD1Dir will call FoFJK 4 times, MxPair= 744 NAB= 1485 NAA= 0 NBB= 0 NumPrc= 16. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 744 IRICut= 930 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= 744 NMatS0= 0 NMatT0= 372 NMatD0= 744 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff kept on since 31.65% of shell-pairs survive, threshold= 0.20 IRatSp=32. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.32013 -11.32001 -11.32001 -11.31966 -11.31966 Alpha occ. eigenvalues -- -11.31912 -11.31912 -11.31844 -11.31844 -11.31771 Alpha occ. eigenvalues -- -11.31771 -11.31702 -11.31702 -11.31646 -11.31646 Alpha occ. eigenvalues -- -11.31609 -11.31609 -11.31597 -1.16598 -1.15625 Alpha occ. eigenvalues -- -1.15625 -1.12776 -1.12776 -1.08257 -1.08257 Alpha occ. eigenvalues -- -1.02413 -1.02413 -0.95734 -0.95734 -0.89049 Alpha occ. eigenvalues -- -0.89049 -0.83070 -0.83070 -0.78769 -0.78769 Alpha occ. eigenvalues -- -0.77175 -0.57519 -0.57427 -0.55841 -0.55841 Alpha occ. eigenvalues -- -0.55802 -0.55802 -0.50830 -0.50830 -0.50719 Alpha occ. eigenvalues -- -0.50719 -0.42153 -0.42153 -0.41831 -0.41831 Alpha occ. eigenvalues -- -0.28718 -0.28718 -0.28228 -0.28228 Alpha virt. eigenvalues -- -0.04658 -0.04658 -0.04543 -0.04543 0.10600 Alpha virt. eigenvalues -- 0.10600 0.12311 0.12311 0.20254 0.20254 Alpha virt. eigenvalues -- 0.22755 0.22889 0.22889 0.27904 0.27904 Alpha virt. eigenvalues -- 0.42079 0.42079 0.42477 0.43664 0.43664 Alpha virt. eigenvalues -- 0.45595 0.45595 0.47421 0.47421 0.49312 Alpha virt. eigenvalues -- 0.49344 0.49642 0.49642 0.50078 0.50633 Alpha virt. eigenvalues -- 0.50633 0.51278 0.51278 0.51331 0.51331 Alpha virt. eigenvalues -- 0.51680 0.51680 0.51807 0.51807 0.54281 Alpha virt. eigenvalues -- 0.54281 0.56206 0.56206 0.57428 0.57428 Alpha virt. eigenvalues -- 0.59768 0.59768 0.64062 0.64062 0.66488 Alpha virt. eigenvalues -- 0.66488 0.66584 0.68824 0.68824 0.70302 Alpha virt. eigenvalues -- 0.70302 0.70497 0.70497 0.71928 0.71928 Alpha virt. eigenvalues -- 0.73880 0.73880 0.74364 0.75913 0.75913 Alpha virt. eigenvalues -- 0.81365 0.81365 0.85871 0.88409 0.88409 Alpha virt. eigenvalues -- 0.91339 0.91339 0.95787 0.95787 0.99331 Alpha virt. eigenvalues -- 0.99331 1.01424 1.01424 1.02836 1.02836 Alpha virt. eigenvalues -- 1.03559 1.03559 1.03986 1.13571 1.13571 Alpha virt. eigenvalues -- 1.21464 1.23314 1.23314 1.23911 1.23967 Alpha virt. eigenvalues -- 1.25301 1.25301 1.25377 1.25377 1.26837 Alpha virt. eigenvalues -- 1.26837 1.28348 1.28348 1.28859 1.28859 Alpha virt. eigenvalues -- 1.29706 1.29706 1.30038 1.30038 1.32327 Alpha virt. eigenvalues -- 1.32327 1.36192 1.36192 1.37157 1.37157 Alpha virt. eigenvalues -- 1.37502 1.37502 1.38979 1.38979 1.43163 Alpha virt. eigenvalues -- 1.43163 1.44118 1.47786 1.47786 1.48301 Alpha virt. eigenvalues -- 1.48301 1.48372 1.49015 1.49015 1.50031 Alpha virt. eigenvalues -- 1.50822 1.50822 1.53948 1.53948 1.60731 Alpha virt. eigenvalues -- 1.60731 1.63372 1.63372 1.63868 1.63868 Alpha virt. eigenvalues -- 1.64920 1.64920 1.68846 1.68846 1.77026 Alpha virt. eigenvalues -- 1.77026 1.78414 1.78414 1.84754 1.84754 Alpha virt. eigenvalues -- 1.90162 1.96012 1.96012 1.96419 1.96419 Alpha virt. eigenvalues -- 1.97259 1.97259 2.01960 2.01960 2.09705 Alpha virt. eigenvalues -- 2.09705 2.12866 2.15279 2.15461 2.15461 Alpha virt. eigenvalues -- 2.16745 2.16745 2.20083 2.20083 2.21662 Alpha virt. eigenvalues -- 2.21662 2.23495 2.34261 2.34261 2.41871 Alpha virt. eigenvalues -- 2.41871 2.49557 2.49557 2.50467 2.50467 Alpha virt. eigenvalues -- 2.65913 2.65913 2.67715 2.67715 2.74904 Alpha virt. eigenvalues -- 2.74904 2.79705 2.79705 2.87572 2.87572 Alpha virt. eigenvalues -- 2.88089 2.88089 2.90073 2.94520 2.94520 Alpha virt. eigenvalues -- 2.96367 2.96367 2.97835 3.11107 3.11107 Alpha virt. eigenvalues -- 3.17427 3.17427 3.19034 3.19034 3.21464 Alpha virt. eigenvalues -- 3.21464 3.21847 3.21847 3.22186 3.22186 Alpha virt. eigenvalues -- 3.23873 3.23873 3.23964 3.23964 3.25425 Alpha virt. eigenvalues -- 3.25425 3.25949 3.25949 3.28268 3.28868 Alpha virt. eigenvalues -- 3.28868 3.29622 3.29622 3.34107 3.34107 Alpha virt. eigenvalues -- 3.36582 3.36582 3.37261 3.37261 3.39029 Alpha virt. eigenvalues -- 3.39029 3.39089 3.45212 3.45212 3.47353 Alpha virt. eigenvalues -- 3.47945 3.58285 3.58285 3.64797 3.68217 Alpha virt. eigenvalues -- 3.72602 3.72602 3.74608 3.74608 3.76694 Alpha virt. eigenvalues -- 3.76694 3.77889 3.77889 3.78973 3.78973 Alpha virt. eigenvalues -- 3.97508 3.97508 4.38030 4.38030 5.00954 Alpha virt. eigenvalues -- 5.00954 5.41390 24.06233 24.28116 24.28116 Alpha virt. eigenvalues -- 24.63835 24.63835 24.91427 24.91427 25.13979 Alpha virt. eigenvalues -- 25.13979 25.38405 25.38405 25.70377 25.70377 Alpha virt. eigenvalues -- 26.11110 26.11110 26.50433 26.50433 26.67479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134157 0.717354 0.717354 -0.243825 -0.243825 -0.038926 2 C 0.717354 5.134157 -0.243825 0.717354 -0.038926 -0.243825 3 C 0.717354 -0.243825 5.134157 -0.038926 0.717354 -0.001727 4 C -0.243825 0.717354 -0.038926 5.134157 -0.001727 0.717354 5 C -0.243825 -0.038926 0.717354 -0.001727 5.134157 0.000052 6 C -0.038926 -0.243825 -0.001727 0.717354 0.000052 5.134157 7 C -0.038926 -0.001727 -0.243825 0.000052 0.717354 -0.000005 8 C -0.001727 -0.038926 0.000052 -0.243825 -0.000005 0.717354 9 C -0.001727 0.000052 -0.038926 -0.000005 -0.243825 -0.000002 10 C 0.000052 -0.001727 -0.000005 -0.038926 -0.000002 -0.243825 11 C 0.000052 -0.000005 -0.001727 -0.000002 -0.038926 0.000000 12 C -0.000005 0.000052 -0.000002 -0.001727 0.000000 -0.038926 13 C -0.000005 -0.000002 0.000052 0.000000 -0.001727 0.000001 14 C -0.000002 -0.000005 0.000000 0.000052 0.000001 -0.001727 15 C -0.000002 0.000000 -0.000005 0.000001 0.000052 0.000000 16 C 0.000000 -0.000002 0.000001 -0.000005 0.000000 0.000052 17 C 0.000000 0.000001 -0.000002 0.000000 -0.000005 -0.000002 18 C 0.000001 0.000000 0.000000 -0.000002 -0.000002 -0.000005 7 8 9 10 11 12 1 C -0.038926 -0.001727 -0.001727 0.000052 0.000052 -0.000005 2 C -0.001727 -0.038926 0.000052 -0.001727 -0.000005 0.000052 3 C -0.243825 0.000052 -0.038926 -0.000005 -0.001727 -0.000002 4 C 0.000052 -0.243825 -0.000005 -0.038926 -0.000002 -0.001727 5 C 0.717354 -0.000005 -0.243825 -0.000002 -0.038926 0.000000 6 C -0.000005 0.717354 -0.000002 -0.243825 0.000000 -0.038926 7 C 5.134157 -0.000002 0.717354 0.000000 -0.243825 0.000001 8 C -0.000002 5.134157 0.000000 0.717354 0.000001 -0.243825 9 C 0.717354 0.000000 5.134157 0.000001 0.717354 0.000000 10 C 0.000000 0.717354 0.000001 5.134157 0.000000 0.717354 11 C -0.243825 0.000001 0.717354 0.000000 5.134157 -0.000002 12 C 0.000001 -0.243825 0.000000 0.717354 -0.000002 5.134157 13 C -0.038926 0.000000 -0.243825 -0.000002 0.717354 -0.000005 14 C 0.000000 -0.038926 -0.000002 -0.243825 -0.000005 0.717354 15 C -0.001727 -0.000002 -0.038926 -0.000005 -0.243825 0.000052 16 C -0.000002 -0.001727 -0.000005 -0.038926 0.000052 -0.243825 17 C 0.000052 -0.000005 -0.001727 0.000052 -0.038926 -0.001727 18 C -0.000005 0.000052 0.000052 -0.001727 -0.001727 -0.038926 13 14 15 16 17 18 1 C -0.000005 -0.000002 -0.000002 0.000000 0.000000 0.000001 2 C -0.000002 -0.000005 0.000000 -0.000002 0.000001 0.000000 3 C 0.000052 0.000000 -0.000005 0.000001 -0.000002 0.000000 4 C 0.000000 0.000052 0.000001 -0.000005 0.000000 -0.000002 5 C -0.001727 0.000001 0.000052 0.000000 -0.000005 -0.000002 6 C 0.000001 -0.001727 0.000000 0.000052 -0.000002 -0.000005 7 C -0.038926 0.000000 -0.001727 -0.000002 0.000052 -0.000005 8 C 0.000000 -0.038926 -0.000002 -0.001727 -0.000005 0.000052 9 C -0.243825 -0.000002 -0.038926 -0.000005 -0.001727 0.000052 10 C -0.000002 -0.243825 -0.000005 -0.038926 0.000052 -0.001727 11 C 0.717354 -0.000005 -0.243825 0.000052 -0.038926 -0.001727 12 C -0.000005 0.717354 0.000052 -0.243825 -0.001727 -0.038926 13 C 5.134157 0.000052 0.717354 -0.001727 -0.243825 -0.038926 14 C 0.000052 5.134157 -0.001727 0.717354 -0.038926 -0.243825 15 C 0.717354 -0.001727 5.134157 -0.038926 0.717354 -0.243825 16 C -0.001727 0.717354 -0.038926 5.134157 -0.243825 0.717354 17 C -0.243825 -0.038926 0.717354 -0.243825 5.134157 0.717354 18 C -0.038926 -0.243825 -0.243825 0.717354 0.717354 5.134157 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 -0.000000 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 APT charges = -0.00000 APT 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): = 5567.2608 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= -99.1945 YY= -99.1945 ZZ= -103.1731 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3262 YY= 1.3262 ZZ= -2.6524 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= -4330.3572 YYYY= -4330.3572 ZZZZ= -118.5046 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1443.4524 XXZZ= -758.3021 YYZZ= -758.3021 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.958949305052D+02 E-N=-3.173960583446D+03 KE= 6.793772862674D+02 Symmetry AG KE= 1.843696784345D+02 Symmetry B1G KE= 1.469091703173D+02 Symmetry B2G KE= 4.219975607736D+00 Symmetry B3G KE= 4.219975607736D+00 Symmetry AU KE= 4.438761233614D+00 Symmetry B1U KE= 6.433797617835D+00 Symmetry B2U KE= 1.787022659587D+02 Symmetry B3U KE= 1.500836614899D+02 Exact polarizability: 427.415 0.000 427.415 -0.000 0.000 55.605 Approx polarizability: 929.722 0.000 929.722 -0.000 -0.000 62.557 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 ----1077.8504-1077.8504 -732.2222 -732.2222 -575.6500 -575.6500 Low frequencies --- -367.2541 -367.2541 -5.1043 ****** 8 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9712672 0.9712672 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 -- -1077.8504 -1077.8504 -732.2222 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 8.2139 8.2139 3.7907 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 0.27 -0.00 -0.00 -0.20 0.01 -0.05 -0.00 2 6 0.00 -0.00 -0.19 0.00 0.00 0.28 -0.03 -0.06 0.00 3 6 0.00 -0.00 -0.32 0.00 -0.00 0.09 -0.06 0.15 -0.00 4 6 -0.00 -0.00 0.08 -0.00 -0.00 -0.32 0.12 0.13 -0.00 5 6 -0.00 0.00 0.33 -0.00 0.00 0.02 0.16 -0.19 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.33 -0.23 -0.13 0.00 7 6 -0.00 -0.00 -0.30 0.00 -0.00 -0.14 -0.27 0.15 -0.00 8 6 -0.00 -0.00 -0.15 -0.00 -0.00 -0.30 0.31 0.05 -0.00 9 6 0.00 0.00 0.24 -0.00 0.00 0.23 0.33 -0.06 0.00 10 6 0.00 0.00 0.24 -0.00 0.00 0.23 -0.33 0.06 -0.00 11 6 -0.00 -0.00 -0.15 0.00 -0.00 -0.30 -0.31 -0.05 0.00 12 6 -0.00 -0.00 -0.30 0.00 -0.00 -0.14 0.27 -0.15 0.00 13 6 0.00 0.00 0.03 -0.00 0.00 0.33 0.23 0.13 -0.00 14 6 -0.00 0.00 0.33 -0.00 -0.00 0.02 -0.16 0.19 -0.00 15 6 -0.00 -0.00 0.08 0.00 -0.00 -0.32 -0.12 -0.13 0.00 16 6 0.00 -0.00 -0.32 0.00 0.00 0.09 0.06 -0.15 0.00 17 6 0.00 -0.00 -0.19 0.00 0.00 0.28 0.03 0.06 -0.00 18 6 -0.00 0.00 0.27 -0.00 -0.00 -0.20 -0.01 0.05 -0.00 4 5 6 ?A ?A ?A Frequencies -- -732.2222 -575.6500 -575.6500 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 3.7907 2.3429 2.3429 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 -0.00 0.00 0.16 -0.00 -0.00 -0.29 2 6 -0.11 -0.31 0.00 -0.00 -0.00 -0.31 0.00 0.00 0.12 3 6 0.10 -0.28 0.00 -0.00 0.00 0.07 -0.00 0.00 0.33 4 6 0.18 0.22 -0.00 0.00 0.00 0.32 -0.00 -0.00 0.10 5 6 -0.14 0.17 0.00 0.00 -0.00 -0.26 0.00 -0.00 -0.21 6 6 -0.18 -0.11 -0.00 -0.00 -0.00 -0.18 -0.00 -0.00 -0.28 7 6 0.10 -0.07 -0.00 -0.00 0.00 0.33 0.00 -0.00 -0.01 8 6 0.10 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.33 9 6 -0.01 0.01 0.00 0.00 -0.00 -0.25 -0.00 0.00 0.22 10 6 0.01 -0.01 -0.00 -0.00 0.00 0.25 -0.00 -0.00 -0.22 11 6 -0.10 -0.02 -0.00 -0.00 0.00 0.05 -0.00 -0.00 -0.33 12 6 -0.10 0.07 0.00 0.00 -0.00 -0.33 0.00 -0.00 0.01 13 6 0.18 0.11 0.00 -0.00 0.00 0.18 0.00 0.00 0.28 14 6 0.14 -0.17 -0.00 -0.00 0.00 0.26 -0.00 0.00 0.21 15 6 -0.18 -0.22 0.00 -0.00 -0.00 -0.32 -0.00 -0.00 -0.10 16 6 -0.10 0.28 -0.00 -0.00 -0.00 -0.07 0.00 -0.00 -0.33 17 6 0.11 0.31 -0.00 0.00 0.00 0.31 0.00 0.00 -0.12 18 6 -0.00 -0.33 0.00 -0.00 -0.00 -0.16 -0.00 0.00 0.29 7 8 9 ?A ?A ?A Frequencies -- -367.2541 -367.2541 61.8782 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.9536 0.9536 0.0271 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 0.33 -0.00 0.00 0.30 -0.00 2 6 0.07 0.21 -0.00 -0.09 -0.24 0.00 -0.01 0.25 0.00 3 6 0.07 -0.20 0.00 0.09 -0.24 0.00 0.01 0.25 -0.00 4 6 -0.21 -0.25 0.00 0.04 0.04 0.00 -0.08 0.13 0.00 5 6 -0.21 0.25 -0.00 -0.04 0.04 -0.00 0.08 0.13 -0.00 6 6 0.25 0.14 -0.00 0.15 0.09 -0.00 -0.19 0.03 0.00 7 6 0.25 -0.14 0.00 -0.14 0.09 -0.00 0.19 0.03 -0.00 8 6 -0.11 -0.01 -0.00 -0.31 -0.06 0.00 -0.29 -0.00 0.00 9 6 -0.12 0.02 0.00 0.31 -0.06 0.00 0.29 -0.00 -0.00 10 6 -0.12 0.02 0.00 0.31 -0.06 0.00 -0.29 0.00 0.00 11 6 -0.11 -0.01 -0.00 -0.31 -0.06 0.00 0.29 0.00 0.00 12 6 0.25 -0.14 -0.00 -0.14 0.09 -0.00 -0.19 -0.03 -0.00 13 6 0.25 0.14 0.00 0.15 0.09 -0.00 0.19 -0.03 0.00 14 6 -0.21 0.25 -0.00 -0.04 0.04 0.00 -0.08 -0.13 -0.00 15 6 -0.21 -0.25 0.00 0.04 0.04 0.00 0.08 -0.13 0.00 16 6 0.07 -0.20 0.00 0.09 -0.24 0.00 -0.01 -0.25 -0.00 17 6 0.07 0.21 -0.00 -0.09 -0.24 0.00 0.01 -0.25 0.00 18 6 0.00 -0.00 -0.00 0.00 0.33 -0.00 -0.00 -0.30 -0.00 10 11 12 ?A ?A ?A Frequencies -- 61.8783 79.6779 79.6781 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.0271 0.0449 0.0449 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 -0.00 0.33 -0.00 -0.00 0.01 2 6 -0.17 -0.14 0.00 0.00 0.00 0.25 -0.00 -0.00 0.22 3 6 -0.17 0.14 0.00 0.00 -0.00 0.26 -0.00 -0.00 -0.21 4 6 -0.21 -0.21 -0.00 0.00 0.00 0.05 -0.00 -0.00 0.33 5 6 -0.21 0.21 0.00 0.00 -0.00 0.06 -0.00 0.00 -0.33 6 6 -0.19 -0.19 -0.00 0.00 0.00 -0.17 0.00 -0.00 0.29 7 6 -0.19 0.19 0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.29 8 6 -0.08 -0.15 -0.00 0.00 0.00 -0.32 0.00 -0.00 0.11 9 6 -0.08 0.15 -0.00 0.00 -0.00 -0.31 -0.00 0.00 -0.12 10 6 0.08 -0.15 -0.00 -0.00 0.00 -0.31 0.00 -0.00 -0.12 11 6 0.08 0.15 -0.00 0.00 -0.00 -0.32 -0.00 0.00 0.11 12 6 0.19 -0.19 0.00 -0.00 0.00 -0.16 0.00 -0.00 -0.29 13 6 0.19 0.19 -0.00 0.00 -0.00 -0.17 -0.00 0.00 0.29 14 6 0.21 -0.21 0.00 -0.00 0.00 0.06 0.00 0.00 -0.33 15 6 0.21 0.21 -0.00 0.00 -0.00 0.05 -0.00 0.00 0.33 16 6 0.17 -0.14 0.00 -0.00 -0.00 0.26 -0.00 0.00 -0.21 17 6 0.17 0.14 0.00 -0.00 -0.00 0.25 -0.00 0.00 0.22 18 6 0.14 -0.00 0.00 -0.00 -0.00 0.33 -0.00 0.00 0.01 13 14 15 ?A ?A ?A Frequencies -- 159.6227 159.6228 174.6120 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.1801 0.1801 0.2156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.32 0.00 -0.09 -0.00 0.00 0.00 -0.00 -0.19 2 6 -0.02 0.18 0.00 -0.14 -0.25 -0.00 0.00 0.00 -0.14 3 6 0.02 0.18 -0.00 -0.14 0.24 0.00 0.00 -0.00 0.33 4 6 -0.17 -0.07 0.00 -0.14 -0.24 -0.00 0.00 0.00 0.33 5 6 0.16 -0.07 -0.00 -0.14 0.24 0.00 0.00 -0.00 -0.14 6 6 -0.28 -0.16 0.00 0.05 -0.08 -0.00 -0.00 -0.00 -0.19 7 6 0.28 -0.16 -0.00 0.05 0.08 -0.00 0.00 -0.00 -0.19 8 6 -0.14 -0.11 -0.00 0.28 0.00 -0.00 -0.00 -0.00 -0.14 9 6 0.15 -0.11 0.00 0.28 -0.00 0.00 -0.00 0.00 0.33 10 6 0.15 -0.11 -0.00 0.28 -0.00 0.00 -0.00 -0.00 0.33 11 6 -0.14 -0.11 -0.00 0.28 0.00 -0.00 -0.00 -0.00 -0.14 12 6 0.28 -0.16 -0.00 0.05 0.08 0.00 0.00 -0.00 -0.19 13 6 -0.28 -0.16 0.00 0.05 -0.08 0.00 0.00 0.00 -0.19 14 6 0.16 -0.07 -0.00 -0.14 0.24 0.00 0.00 -0.00 -0.14 15 6 -0.17 -0.07 -0.00 -0.14 -0.24 0.00 0.00 0.00 0.33 16 6 0.02 0.18 0.00 -0.14 0.24 0.00 0.00 0.00 0.33 17 6 -0.02 0.18 -0.00 -0.14 -0.25 -0.00 0.00 -0.00 -0.14 18 6 -0.00 0.32 0.00 -0.09 -0.00 -0.00 0.00 0.00 -0.19 16 17 18 ?A ?A ?A Frequencies -- 174.6120 178.4857 178.4858 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.2156 0.2252 0.2252 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 -0.27 -0.00 0.00 -0.33 0.00 0.00 -0.01 2 6 0.00 0.00 0.30 -0.00 -0.00 -0.16 0.00 0.00 -0.29 3 6 0.00 0.00 -0.03 -0.00 0.00 -0.17 0.00 -0.00 0.28 4 6 -0.00 -0.00 -0.03 -0.00 -0.00 0.17 -0.00 0.00 -0.28 5 6 0.00 0.00 0.30 0.00 0.00 0.16 0.00 -0.00 0.29 6 6 -0.00 -0.00 -0.27 -0.00 -0.00 0.33 -0.00 -0.00 0.01 7 6 0.00 -0.00 -0.27 0.00 0.00 0.33 0.00 -0.00 0.01 8 6 0.00 -0.00 0.30 0.00 0.00 0.16 -0.00 -0.00 0.29 9 6 0.00 -0.00 -0.03 0.00 -0.00 0.17 -0.00 -0.00 -0.28 10 6 0.00 -0.00 -0.03 0.00 -0.00 -0.17 0.00 -0.00 0.28 11 6 -0.00 -0.00 0.30 0.00 -0.00 -0.16 -0.00 -0.00 -0.29 12 6 0.00 -0.00 -0.27 -0.00 0.00 -0.33 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.27 0.00 -0.00 -0.33 -0.00 -0.00 -0.01 14 6 -0.00 0.00 0.30 -0.00 0.00 -0.16 0.00 0.00 -0.29 15 6 -0.00 0.00 -0.03 0.00 -0.00 -0.17 -0.00 -0.00 0.28 16 6 -0.00 0.00 -0.03 -0.00 0.00 0.17 -0.00 0.00 -0.28 17 6 0.00 0.00 0.30 -0.00 -0.00 0.16 -0.00 -0.00 0.29 18 6 -0.00 -0.00 -0.27 -0.00 -0.00 0.33 -0.00 0.00 0.01 19 20 21 ?A ?A ?A Frequencies -- 261.1957 261.1957 264.8643 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.4824 0.4824 0.4960 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.33 0.00 -0.06 0.00 0.00 2 6 0.09 0.28 0.00 -0.07 -0.13 0.00 -0.12 -0.30 -0.00 3 6 0.08 -0.27 -0.00 0.08 -0.17 0.00 -0.12 0.30 0.00 4 6 -0.19 -0.21 0.00 -0.10 -0.15 0.00 -0.03 -0.13 -0.00 5 6 -0.20 0.22 -0.00 0.08 -0.13 -0.00 -0.03 0.12 -0.00 6 6 -0.01 -0.03 -0.00 0.29 0.17 -0.00 0.26 0.11 0.00 7 6 0.03 0.01 0.00 -0.29 0.17 -0.00 0.26 -0.11 -0.00 8 6 0.29 0.06 -0.00 -0.15 -0.01 -0.00 0.20 0.08 0.00 9 6 0.27 -0.06 0.00 0.18 -0.02 0.00 0.20 -0.08 0.00 10 6 -0.27 0.06 0.00 -0.18 0.02 0.00 -0.20 0.08 0.00 11 6 -0.29 -0.06 -0.00 0.15 0.01 0.00 -0.20 -0.08 0.00 12 6 -0.03 -0.01 0.00 0.29 -0.17 0.00 -0.26 0.11 -0.00 13 6 0.01 0.03 -0.00 -0.29 -0.17 -0.00 -0.26 -0.11 -0.00 14 6 0.20 -0.22 0.00 -0.08 0.13 -0.00 0.03 -0.12 -0.00 15 6 0.19 0.21 -0.00 0.10 0.15 -0.00 0.03 0.13 -0.00 16 6 -0.08 0.27 -0.00 -0.08 0.17 -0.00 0.12 -0.30 -0.00 17 6 -0.09 -0.28 0.00 0.07 0.13 -0.00 0.12 0.30 0.00 18 6 -0.02 0.02 0.00 -0.00 -0.33 0.00 0.06 -0.00 0.00 22 23 24 ?A ?A ?A Frequencies -- 264.8644 279.5143 279.5144 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.4960 0.5524 0.5524 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 -0.00 -0.00 0.03 0.00 -0.00 0.33 2 6 -0.04 0.08 0.00 -0.00 -0.00 0.33 0.00 0.00 0.03 3 6 0.04 0.07 -0.00 -0.00 0.00 -0.32 -0.00 -0.00 0.09 4 6 -0.21 -0.22 -0.00 0.00 0.00 0.09 0.00 0.00 -0.32 5 6 0.21 -0.22 -0.00 -0.00 0.00 -0.14 -0.00 0.00 -0.30 6 6 -0.12 -0.13 -0.00 0.00 0.00 -0.30 -0.00 -0.00 -0.14 7 6 0.11 -0.13 0.00 0.00 -0.00 0.27 0.00 -0.00 -0.19 8 6 0.25 0.00 -0.00 -0.00 -0.00 -0.19 -0.00 -0.00 0.27 9 6 -0.26 0.00 0.00 -0.00 0.00 0.24 -0.00 0.00 0.24 10 6 0.26 -0.00 0.00 -0.00 -0.00 0.24 0.00 -0.00 0.24 11 6 -0.25 -0.00 -0.00 0.00 0.00 -0.19 -0.00 0.00 0.27 12 6 -0.11 0.13 0.00 0.00 -0.00 0.27 -0.00 0.00 -0.19 13 6 0.12 0.13 -0.00 0.00 -0.00 -0.30 0.00 0.00 -0.14 14 6 -0.21 0.22 0.00 0.00 0.00 -0.14 -0.00 0.00 -0.30 15 6 0.21 0.22 0.00 -0.00 -0.00 0.09 0.00 0.00 -0.32 16 6 -0.04 -0.07 -0.00 -0.00 0.00 -0.32 -0.00 0.00 0.09 17 6 0.04 -0.08 0.00 -0.00 -0.00 0.33 -0.00 -0.00 0.03 18 6 -0.00 -0.33 -0.00 -0.00 0.00 0.03 -0.00 -0.00 0.33 25 26 27 ?A ?A ?A Frequencies -- 327.6777 327.6777 328.6796 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.7591 0.7591 0.7638 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 0.04 -0.00 -0.00 0.00 -0.00 0.28 2 6 -0.06 -0.04 0.00 0.11 0.31 0.00 0.00 0.00 0.13 3 6 0.06 -0.04 -0.00 0.10 -0.31 0.00 0.00 -0.00 -0.22 4 6 -0.19 -0.25 -0.00 -0.10 -0.06 0.00 0.00 0.00 -0.33 5 6 0.19 -0.25 0.00 -0.10 0.06 0.00 -0.00 0.00 -0.20 6 6 0.16 0.05 -0.00 -0.24 -0.16 -0.00 -0.00 -0.00 -0.01 7 6 -0.16 0.05 0.00 -0.24 0.16 -0.00 -0.00 0.00 0.30 8 6 0.25 0.07 0.00 0.21 0.01 -0.00 0.00 -0.00 0.33 9 6 -0.24 0.07 -0.00 0.22 -0.01 -0.00 0.00 -0.00 0.10 10 6 -0.24 0.07 0.00 0.22 -0.01 0.00 0.00 -0.00 -0.10 11 6 0.25 0.07 -0.00 0.21 0.01 0.00 0.00 -0.00 -0.33 12 6 -0.16 0.05 -0.00 -0.24 0.16 0.00 -0.00 0.00 -0.30 13 6 0.16 0.05 0.00 -0.24 -0.16 0.00 -0.00 -0.00 0.01 14 6 0.19 -0.25 -0.00 -0.10 0.06 -0.00 -0.00 0.00 0.20 15 6 -0.19 -0.25 0.00 -0.10 -0.06 -0.00 0.00 0.00 0.33 16 6 0.06 -0.04 0.00 0.10 -0.31 -0.00 0.00 -0.00 0.22 17 6 -0.06 -0.04 -0.00 0.11 0.31 -0.00 0.00 0.00 -0.13 18 6 0.00 0.33 0.00 0.04 -0.00 0.00 0.00 -0.00 -0.28 28 29 30 ?A ?A ?A Frequencies -- 328.6797 443.7731 614.7698 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 0.7638 1.3924 2.6721 IR Inten -- 0.0000 0.0000 13.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 -0.00 0.24 0.00 -0.00 0.24 -0.00 2 6 0.00 0.00 -0.31 0.08 0.22 0.00 0.15 0.18 -0.00 3 6 0.00 -0.00 0.25 -0.08 0.22 0.00 -0.15 0.18 -0.00 4 6 -0.00 -0.00 -0.07 0.15 0.18 0.00 0.23 0.04 -0.00 5 6 0.00 -0.00 -0.26 -0.15 0.18 0.00 -0.23 0.04 -0.00 6 6 0.00 -0.00 0.33 0.20 0.12 -0.00 0.20 -0.12 0.00 7 6 -0.00 0.00 -0.15 -0.20 0.12 0.00 -0.20 -0.12 0.00 8 6 0.00 0.00 -0.04 0.23 0.04 -0.00 0.08 -0.22 0.00 9 6 -0.00 0.00 0.32 -0.23 0.04 -0.00 -0.08 -0.22 0.00 10 6 -0.00 0.00 -0.32 0.23 -0.04 -0.00 -0.08 -0.22 0.00 11 6 0.00 0.00 0.04 -0.23 -0.04 -0.00 0.08 -0.22 0.00 12 6 -0.00 0.00 0.15 0.20 -0.12 -0.00 -0.20 -0.12 0.00 13 6 0.00 -0.00 -0.33 -0.20 -0.12 -0.00 0.20 -0.12 0.00 14 6 0.00 -0.00 0.26 0.15 -0.18 -0.00 -0.23 0.04 0.00 15 6 -0.00 -0.00 0.07 -0.15 -0.18 -0.00 0.23 0.04 0.00 16 6 0.00 -0.00 -0.25 0.08 -0.22 0.00 -0.15 0.18 -0.00 17 6 0.00 0.00 0.31 -0.08 -0.22 0.00 0.15 0.18 -0.00 18 6 0.00 0.00 -0.18 -0.00 -0.24 0.00 -0.00 0.24 -0.00 31 32 33 ?A ?A ?A Frequencies -- 614.7698 946.0629 946.0630 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 2.6721 6.3281 6.3281 IR Inten -- 13.6405 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 0.19 -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 0.13 -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 -0.13 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 -0.19 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 -- 956.3121 1294.1197 1294.1198 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 6.4659 11.8408 11.8408 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 0.24 0.00 -0.09 0.00 0.32 0.00 -0.00 2 6 0.00 -0.00 -0.24 -0.28 0.05 -0.00 0.12 -0.13 0.00 3 6 0.00 0.00 -0.24 0.28 0.05 -0.00 0.12 0.13 -0.00 4 6 -0.00 -0.00 0.24 -0.18 0.21 -0.00 -0.17 0.04 -0.00 5 6 0.00 0.00 0.24 0.18 0.21 -0.00 -0.18 -0.04 0.00 6 6 0.00 -0.00 -0.24 0.08 0.05 -0.00 -0.16 0.28 -0.00 7 6 -0.00 -0.00 -0.24 -0.08 0.05 -0.00 -0.16 -0.28 0.00 8 6 -0.00 0.00 0.24 0.09 -0.26 0.00 0.05 0.17 -0.00 9 6 0.00 -0.00 0.24 -0.09 -0.26 0.00 0.05 -0.17 0.00 10 6 0.00 -0.00 -0.24 -0.09 -0.26 0.00 0.05 -0.17 0.00 11 6 0.00 -0.00 -0.24 0.09 -0.26 0.00 0.05 0.17 -0.00 12 6 0.00 0.00 0.24 -0.08 0.05 -0.00 -0.16 -0.28 0.00 13 6 0.00 0.00 0.24 0.08 0.05 0.00 -0.16 0.28 -0.00 14 6 -0.00 -0.00 -0.24 0.18 0.21 -0.00 -0.18 -0.04 0.00 15 6 0.00 0.00 -0.24 -0.18 0.21 -0.00 -0.17 0.04 -0.00 16 6 0.00 -0.00 0.24 0.28 0.05 -0.00 0.12 0.13 -0.00 17 6 -0.00 0.00 0.24 -0.28 0.05 -0.00 0.12 -0.13 0.00 18 6 -0.00 0.00 -0.24 0.00 -0.09 0.00 0.32 0.00 0.00 37 38 39 ?A ?A ?A Frequencies -- 1611.9885 1611.9885 1712.3291 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 18.3720 18.3720 20.7303 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.33 0.00 -0.00 -0.00 0.24 0.00 2 6 -0.31 0.10 -0.00 0.03 -0.08 0.00 -0.08 -0.22 0.00 3 6 0.31 0.10 -0.00 0.03 0.08 -0.00 0.08 -0.22 0.00 4 6 -0.05 0.12 -0.00 -0.25 0.18 -0.00 0.15 0.18 -0.00 5 6 0.05 0.12 -0.00 -0.25 -0.18 0.00 -0.15 0.18 -0.00 6 6 0.17 -0.23 0.00 -0.03 0.17 -0.00 -0.20 -0.12 -0.00 7 6 -0.17 -0.23 0.00 -0.03 -0.17 0.00 0.20 -0.12 0.00 8 6 -0.01 -0.22 0.00 0.08 -0.24 0.00 0.23 0.04 0.00 9 6 0.01 -0.21 0.00 0.08 0.24 -0.00 -0.23 0.04 0.00 10 6 -0.01 0.21 -0.00 -0.08 -0.24 0.00 -0.23 0.04 0.00 11 6 0.01 0.22 -0.00 -0.08 0.24 -0.00 0.23 0.04 -0.00 12 6 0.17 0.23 -0.00 0.03 0.17 -0.00 0.20 -0.12 -0.00 13 6 -0.17 0.23 -0.00 0.03 -0.17 0.00 -0.20 -0.12 -0.00 14 6 -0.05 -0.12 0.00 0.25 0.18 -0.00 -0.15 0.18 0.00 15 6 0.05 -0.12 0.00 0.25 -0.18 0.00 0.15 0.18 0.00 16 6 -0.31 -0.10 0.00 -0.03 -0.08 0.00 0.08 -0.22 0.00 17 6 0.31 -0.10 0.00 -0.03 0.08 -0.00 -0.08 -0.22 -0.00 18 6 -0.00 0.06 -0.00 -0.33 -0.00 -0.00 -0.00 0.24 -0.00 40 41 42 ?A ?A ?A Frequencies -- 1872.3236 1872.3236 1995.2390 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 24.7852 24.7852 28.1463 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.33 -0.00 -0.00 0.01 -0.01 -0.00 2 6 -0.30 0.12 -0.00 -0.07 -0.01 0.00 0.10 -0.03 0.00 3 6 0.31 0.12 -0.00 -0.06 0.02 -0.00 -0.12 -0.04 0.00 4 6 0.11 -0.05 -0.00 -0.23 0.21 -0.00 -0.16 0.13 -0.00 5 6 -0.11 -0.04 0.00 -0.23 -0.21 0.00 0.17 0.14 -0.00 6 6 0.12 -0.26 0.00 0.11 -0.13 0.00 0.14 -0.24 0.00 7 6 -0.13 -0.26 0.00 0.11 0.12 -0.00 -0.15 -0.25 0.00 8 6 -0.07 0.21 -0.00 0.02 -0.25 0.00 -0.06 0.32 -0.00 9 6 0.07 0.20 -0.00 0.02 0.26 -0.00 0.06 0.32 -0.00 10 6 0.07 0.20 -0.00 0.02 0.26 -0.00 -0.06 -0.32 0.00 11 6 -0.07 0.21 -0.00 0.02 -0.25 0.00 0.06 -0.32 0.00 12 6 -0.13 -0.26 0.00 0.11 0.12 -0.00 0.15 0.25 -0.00 13 6 0.12 -0.26 0.00 0.11 -0.13 0.00 -0.14 0.24 -0.00 14 6 -0.11 -0.04 0.00 -0.23 -0.21 0.00 -0.17 -0.14 0.00 15 6 0.11 -0.05 0.00 -0.23 0.21 -0.00 0.16 -0.13 0.00 16 6 0.31 0.12 -0.00 -0.06 0.02 -0.00 0.12 0.04 -0.00 17 6 -0.30 0.12 -0.00 -0.07 -0.01 0.00 -0.10 0.03 -0.00 18 6 -0.01 -0.04 0.00 0.33 -0.00 0.00 -0.01 0.01 -0.00 43 44 45 ?A ?A ?A Frequencies -- 1995.2390 2047.1988 2047.1988 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 28.1463 29.6314 29.6314 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.00 -0.00 0.00 -0.02 -0.00 0.33 0.00 -0.00 2 6 -0.30 0.11 -0.00 -0.27 0.11 -0.00 -0.16 0.04 -0.00 3 6 -0.29 -0.11 0.00 0.27 0.11 -0.00 -0.17 -0.04 0.00 4 6 0.20 -0.17 0.00 0.23 -0.18 0.00 -0.12 0.12 -0.00 5 6 0.19 0.16 -0.00 -0.23 -0.18 0.00 -0.11 -0.12 0.00 6 6 -0.08 0.15 -0.00 -0.02 -0.01 -0.00 0.17 -0.29 0.00 7 6 -0.08 -0.14 0.00 0.02 -0.01 -0.00 0.17 0.29 -0.00 8 6 0.01 -0.07 0.00 -0.04 0.29 -0.00 -0.05 0.16 -0.00 9 6 0.00 0.05 -0.00 0.04 0.28 -0.00 -0.05 -0.16 0.00 10 6 -0.00 -0.05 -0.00 -0.04 -0.28 0.00 0.05 0.16 -0.00 11 6 -0.01 0.07 -0.00 0.04 -0.29 0.00 0.05 -0.16 0.00 12 6 0.08 0.14 -0.00 -0.02 0.01 0.00 -0.17 -0.29 0.00 13 6 0.08 -0.15 0.00 0.02 0.01 0.00 -0.17 0.29 -0.00 14 6 -0.19 -0.16 0.00 0.23 0.18 -0.00 0.11 0.12 -0.00 15 6 -0.20 0.17 -0.00 -0.23 0.18 -0.00 0.12 -0.12 0.00 16 6 0.29 0.11 -0.00 -0.27 -0.11 0.00 0.17 0.04 -0.00 17 6 0.30 -0.11 0.00 0.27 -0.11 0.00 0.16 -0.04 0.00 18 6 -0.33 -0.00 -0.00 -0.00 0.02 0.00 -0.33 -0.00 -0.00 46 47 48 ?A ?A ?A Frequencies -- 2097.1718 2097.1718 19885.4509 Red. masses -- 12.0000 12.0000 12.0000 Frc consts -- 31.0956 31.0956 2795.7758 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.00 -0.00 -0.02 -0.00 -0.00 0.24 0.00 -0.00 2 6 -0.25 0.09 -0.00 -0.19 0.07 0.00 -0.22 0.08 0.00 3 6 -0.23 -0.08 0.00 0.21 0.08 -0.00 -0.22 -0.08 -0.00 4 6 0.06 -0.05 0.00 0.25 -0.21 0.00 0.18 -0.15 0.00 5 6 0.03 0.02 -0.00 -0.25 -0.21 0.00 0.18 0.15 -0.00 6 6 0.07 -0.13 0.00 -0.15 0.26 -0.00 -0.12 0.20 -0.00 7 6 0.09 0.16 -0.00 0.14 0.24 -0.00 -0.12 -0.20 0.00 8 6 -0.05 0.30 -0.00 0.03 -0.13 0.00 0.04 -0.23 0.00 9 6 -0.05 -0.31 0.00 -0.02 -0.09 0.00 0.04 0.23 -0.00 10 6 -0.05 -0.31 0.00 -0.02 -0.09 0.00 0.04 0.23 0.00 11 6 -0.05 0.30 -0.00 0.03 -0.13 0.00 0.04 -0.23 0.00 12 6 0.09 0.16 -0.00 0.14 0.24 -0.00 -0.12 -0.20 0.00 13 6 0.07 -0.13 0.00 -0.15 0.26 -0.00 -0.12 0.20 -0.00 14 6 0.03 0.02 -0.00 -0.25 -0.21 0.00 0.18 0.15 -0.00 15 6 0.06 -0.05 0.00 0.25 -0.21 0.00 0.18 -0.15 0.00 16 6 -0.23 -0.08 0.00 0.21 0.08 -0.00 -0.22 -0.08 0.00 17 6 -0.25 0.09 -0.00 -0.19 0.07 -0.00 -0.22 0.08 -0.00 18 6 0.33 -0.00 0.00 -0.02 -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 -- 5343.056765343.05676********** X -0.00000 1.00000 0.00000 Y 1.00000 0.00000 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) 0.01621 0.01621 0.00811 Rotational constants (GHZ): 0.33777 0.33777 0.16889 8 imaginary frequencies ignored. Zero-point vibrational energy 312153.7 (Joules/Mol) 74.60654 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.03 89.03 114.64 114.64 229.66 (Kelvin) 229.66 251.23 251.23 256.80 256.80 375.80 375.80 381.08 381.08 402.16 402.16 471.46 471.46 472.90 472.90 638.49 884.52 884.52 1361.17 1361.17 1375.92 1861.95 1861.95 2319.29 2319.29 2463.66 2693.86 2693.86 2870.70 2870.70 2945.46 2945.46 3017.36 3017.36 28610.73 Zero-point correction= 0.118893 (Hartree/Particle) Thermal correction to Energy= 0.133596 Thermal correction to Enthalpy= 0.134540 Thermal correction to Gibbs Free Energy= 0.078979 Sum of electronic and zero-point Energies= -683.474755 Sum of electronic and thermal Energies= -683.460052 Sum of electronic and thermal Enthalpies= -683.459108 Sum of electronic and thermal Free Energies= -683.514670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.833 47.183 116.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.014 Rotational 0.889 2.981 26.956 Vibrational 82.055 41.222 47.969 Vibration 1 0.597 1.973 4.396 Vibration 2 0.597 1.973 4.396 Vibration 3 0.600 1.963 3.899 Vibration 4 0.600 1.963 3.899 Vibration 5 0.621 1.892 2.554 Vibration 6 0.621 1.892 2.554 Vibration 7 0.627 1.874 2.385 Vibration 8 0.627 1.874 2.385 Vibration 9 0.629 1.869 2.344 Vibration 10 0.629 1.869 2.344 Vibration 11 0.669 1.744 1.654 Vibration 12 0.669 1.744 1.654 Vibration 13 0.671 1.737 1.629 Vibration 14 0.671 1.737 1.629 Vibration 15 0.680 1.711 1.537 Vibration 16 0.680 1.711 1.537 Vibration 17 0.711 1.620 1.272 Vibration 18 0.711 1.620 1.272 Vibration 19 0.712 1.618 1.267 Vibration 20 0.712 1.618 1.267 Vibration 21 0.803 1.375 0.815 Vibration 22 0.974 1.001 0.425 Vibration 23 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.470158D-36 -36.327756 -83.647750 Total V=0 0.228674D+19 18.359217 42.273659 Vib (Bot) 0.216953D-49 -49.663633 -114.354742 Vib (Bot) 1 0.333650D+01 0.523291 1.204923 Vib (Bot) 2 0.333649D+01 0.523290 1.204921 Vib (Bot) 3 0.258483D+01 0.412431 0.949658 Vib (Bot) 4 0.258482D+01 0.412431 0.949657 Vib (Bot) 5 0.126667D+01 0.102662 0.236389 Vib (Bot) 6 0.126667D+01 0.102662 0.236388 Vib (Bot) 7 0.115238D+01 0.061594 0.141826 Vib (Bot) 8 0.115238D+01 0.061594 0.141826 Vib (Bot) 9 0.112589D+01 0.051495 0.118573 Vib (Bot) 10 0.112589D+01 0.051495 0.118572 Vib (Bot) 11 0.743186D+00 -0.128902 -0.296809 Vib (Bot) 12 0.743186D+00 -0.128902 -0.296809 Vib (Bot) 13 0.731557D+00 -0.135752 -0.312581 Vib (Bot) 14 0.731556D+00 -0.135752 -0.312581 Vib (Bot) 15 0.688018D+00 -0.162400 -0.373941 Vib (Bot) 16 0.688018D+00 -0.162400 -0.373941 Vib (Bot) 17 0.571025D+00 -0.243345 -0.560322 Vib (Bot) 18 0.571025D+00 -0.243345 -0.560322 Vib (Bot) 19 0.568935D+00 -0.244937 -0.563988 Vib (Bot) 20 0.568935D+00 -0.244937 -0.563988 Vib (Bot) 21 0.388375D+00 -0.410748 -0.945783 Vib (Bot) 22 0.239190D+00 -0.621256 -1.430496 Vib (Bot) 23 0.239190D+00 -0.621256 -1.430496 Vib (V=0) 0.105521D+06 5.023340 11.566667 Vib (V=0) 1 0.387376D+01 0.588133 1.354225 Vib (V=0) 2 0.387375D+01 0.588132 1.354223 Vib (V=0) 3 0.313274D+01 0.495925 1.141908 Vib (V=0) 4 0.313274D+01 0.495924 1.141907 Vib (V=0) 5 0.186178D+01 0.269928 0.621533 Vib (V=0) 6 0.186178D+01 0.269928 0.621532 Vib (V=0) 7 0.175617D+01 0.244567 0.563137 Vib (V=0) 8 0.175617D+01 0.244567 0.563137 Vib (V=0) 9 0.173192D+01 0.238528 0.549230 Vib (V=0) 10 0.173192D+01 0.238527 0.549230 Vib (V=0) 11 0.139573D+01 0.144800 0.333415 Vib (V=0) 12 0.139573D+01 0.144800 0.333415 Vib (V=0) 13 0.138610D+01 0.141795 0.326495 Vib (V=0) 14 0.138610D+01 0.141795 0.326495 Vib (V=0) 15 0.135051D+01 0.130498 0.300483 Vib (V=0) 16 0.135051D+01 0.130498 0.300483 Vib (V=0) 17 0.125899D+01 0.100023 0.230312 Vib (V=0) 18 0.125899D+01 0.100023 0.230312 Vib (V=0) 19 0.125742D+01 0.099481 0.229063 Vib (V=0) 20 0.125742D+01 0.099481 0.229063 Vib (V=0) 21 0.113312D+01 0.054274 0.124971 Vib (V=0) 22 0.105427D+01 0.022951 0.052846 Vib (V=0) 23 0.105427D+01 0.022951 0.052846 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124777D+09 8.096135 18.642039 Rotational 0.173677D+06 5.239743 12.064954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053032 0.000063201 0.000000000 2 6 -0.000028217 0.000077527 -0.000000000 3 6 -0.000071449 0.000041251 -0.000000000 4 6 0.000000000 0.000082502 0.000000000 5 6 -0.000081249 0.000014326 -0.000000000 6 6 0.000028217 0.000077527 0.000000000 7 6 -0.000081249 -0.000014326 -0.000000000 8 6 0.000053032 0.000063200 0.000000000 9 6 -0.000071449 -0.000041251 0.000000000 10 6 0.000071449 0.000041251 0.000000000 11 6 -0.000053032 -0.000063200 0.000000000 12 6 0.000081249 0.000014326 0.000000000 13 6 -0.000028217 -0.000077527 0.000000000 14 6 0.000081249 -0.000014326 -0.000000000 15 6 -0.000000000 -0.000082502 0.000000000 16 6 0.000071449 -0.000041251 -0.000000000 17 6 0.000028217 -0.000077527 -0.000000000 18 6 0.000053032 -0.000063201 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082502 RMS 0.000047633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237556 RMS 0.000137153 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 --- -0.09908 -0.09908 -0.02999 -0.02999 -0.00671 Eigenvalues --- -0.00671 -0.00255 -0.00255 0.00040 0.00040 Eigenvalues --- 0.00296 0.00296 0.00482 0.00641 0.00641 Eigenvalues --- 0.01315 0.01315 0.02162 0.02162 0.03622 Eigenvalues --- 0.03622 0.05714 0.05714 0.08060 0.08060 Eigenvalues --- 0.09336 0.09336 0.10238 0.10238 0.48296 Eigenvalues --- 0.48296 0.51217 0.58886 0.58886 0.66019 Eigenvalues --- 0.66019 0.69960 0.69960 0.71917 0.71917 Eigenvalues --- 0.72058 0.72058 0.73184 0.73184 0.73883 Eigenvalues --- 0.73883 0.74147 46.28931 Eigenvalue 1 is -9.91D-02 should be greater than 0.000000 Eigenvector: A9 A10 A8 A11 A12 1 0.33291 0.33291 -0.31537 -0.31537 -0.31029 A7 A13 A6 A14 A5 1 -0.31029 0.25979 0.25979 0.25025 0.25025 Eigenvalue 2 is -9.91D-02 should be greater than 0.000000 Eigenvector: A1 A18 A17 A2 A16 1 0.32914 0.32914 -0.32656 -0.32656 -0.29202 A3 A15 A4 A14 A5 1 -0.29202 0.28459 0.28459 0.21968 0.21968 Eigenvalue 3 is -3.00D-02 should be greater than 0.000000 Eigenvector: A4 A15 A5 A14 A7 1 0.32851 -0.32851 -0.32679 0.32679 0.29060 A12 A6 A13 A17 A2 1 -0.29060 -0.28565 0.28565 0.21765 -0.21765 Eigenvalue 4 is -3.00D-02 should be greater than 0.000000 Eigenvector: A1 A18 A8 A11 A9 1 0.33270 -0.33270 -0.31433 0.31433 -0.31094 A10 A16 A3 A17 A2 1 0.31094 0.25805 -0.25805 0.25168 -0.25168 Eigenvalue 5 is -6.71D-03 should be greater than 0.000000 Eigenvector: D15 D4 D13 D6 D17 1 -0.32986 -0.32986 0.32638 0.32638 0.29356 D2 D11 D8 D18 D1 1 0.29356 -0.28353 -0.28353 -0.22185 -0.22185 Eigenvalue 6 is -6.71D-03 should be greater than 0.000000 Eigenvector: D14 D5 D12 D7 D16 1 -0.33318 -0.33318 0.31652 0.31652 0.30966 D3 D10 D9 D18 D1 1 0.30966 -0.26168 -0.26168 -0.24878 -0.24878 Eigenvalue 7 is -2.55D-03 should be greater than 0.000000 Eigenvector: D3 D16 D6 D13 D11 1 -0.33309 0.33309 0.31738 -0.31738 0.30861 D8 D14 D5 D1 D18 1 -0.30861 -0.26340 0.26340 0.24692 -0.24692 Eigenvalue 8 is -2.55D-03 should be greater than 0.000000 Eigenvector: D2 D17 D7 D12 D10 1 0.33025 -0.33025 -0.32580 0.32580 -0.29487 D9 D15 D4 D1 D18 1 0.29487 0.28205 -0.28205 -0.22392 0.22392 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R2 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R3 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R4 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R5 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R6 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R7 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R8 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R9 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R10 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R11 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R12 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R13 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R14 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R15 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R16 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R17 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 R18 2.44277 0.00024 0.00000 0.00032 0.00032 2.44309 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 0.00000 0.00000 2.79253 A7 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A8 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A9 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A10 2.79253 0.00000 0.00000 0.00000 -0.00000 2.79253 A11 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A12 2.79253 0.00000 0.00000 0.00000 0.00000 2.79253 A13 2.79253 0.00000 0.00000 0.00000 -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 0.000238 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-6.849847D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2927 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.2927 -DE/DX = 0.0002 ! ! R3 R(2,4) 1.2927 -DE/DX = 0.0002 ! ! R4 R(3,5) 1.2927 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.2927 -DE/DX = 0.0002 ! ! R6 R(5,7) 1.2927 -DE/DX = 0.0002 ! ! R7 R(6,8) 1.2927 -DE/DX = 0.0002 ! ! R8 R(7,9) 1.2927 -DE/DX = 0.0002 ! ! R9 R(8,10) 1.2927 -DE/DX = 0.0002 ! ! R10 R(9,11) 1.2927 -DE/DX = 0.0002 ! ! R11 R(10,12) 1.2927 -DE/DX = 0.0002 ! ! R12 R(11,13) 1.2927 -DE/DX = 0.0002 ! ! R13 R(12,14) 1.2927 -DE/DX = 0.0002 ! ! R14 R(13,15) 1.2927 -DE/DX = 0.0002 ! ! R15 R(14,16) 1.2927 -DE/DX = 0.0002 ! ! R16 R(15,17) 1.2927 -DE/DX = 0.0002 ! ! R17 R(16,18) 1.2927 -DE/DX = 0.0002 ! ! R18 R(17,18) 1.2927 -DE/DX = 0.0002 ! ! 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 0.303478D+03 0.449708D+02 0.500368D+02 aniso 0.371810D+03 0.550966D+02 0.613032D+02 xx 0.427415D+03 0.633364D+02 0.704712D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.427415D+03 0.633364D+02 0.704712D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.556047D+02 0.823977D+01 0.916798D+01 ---------------------------------------------------------------------- 1\1\GINC-CX1-108-11-3\Freq\RMP2-FC\6-311G(d)\C18\RZEPA\30-Aug-2019\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311G(d) Fre q\\c18.mol\\0,1\C,-2.3924983452,2.851268494,0.\C,-1.2730217813,3.49759 85906,0.\C,-3.2234042992,1.8610333367,0.\C,-0.0000000027,3.7220666782, 0.\C,-3.6655201223,0.6463300931,0.\C,1.2730217762,3.4975985925,0.\C,-3 .6655201214,-0.6463300985,0.\C,2.3924983411,2.8512684975,0.\C,-3.22340 42965,-1.8610333414,0.\C,3.2234042965,1.8610333414,0.\C,-2.3924983411, -2.8512684975,0.\C,3.6655201214,0.6463300985,0.\C,-1.2730217762,-3.497 5985925,0.\C,3.6655201223,-0.6463300931,0.\C,0.0000000027,-3.722066678 2,0.\C,3.2234042992,-1.8610333367,0.\C,1.2730217813,-3.4975985906,0.\C ,2.3924983452,-2.851268494,0.\\Version=ES64L-G16RevA.03\HF=-681.005352 5\MP2=-683.5936486\RMSD=2.324e-11\RMSF=4.763e-05\ZeroPoint=0.1188931\T hermal=0.1335962\Dipole=0.,0.,0.\DipoleDeriv=0.0167712,0.0951142,0.,0. 0951142,-0.0167712,0.,0.,0.,0.,0.0739858,0.0620814,0.,0.0620814,-0.073 9857,0.,0.,0.,0.,-0.0482907,0.0836421,0.,0.0836421,0.0482908,0.,0.,0., 0.,0.0965815,0.,0.,0.,-0.0965815,0.,0.,0.,0.,-0.090757,0.0330328,0.,0. 0330328,0.0907569,0.,0.,0.,0.,0.0739858,-0.0620814,0.,-0.0620814,-0.07 39857,0.,0.,0.,0.,-0.090757,-0.0330328,0.,-0.0330328,0.090757,0.,0.,0. ,0.,0.0167712,-0.0951143,0.,-0.0951142,-0.0167712,0.,0.,0.,0.,-0.04829 07,-0.083642,0.,-0.0836421,0.0482907,0.,0.,0.,0.,-0.0482907,-0.083642, 0.,-0.0836421,0.0482907,0.,0.,0.,0.,0.0167712,-0.0951143,0.,-0.0951142 ,-0.0167712,0.,0.,0.,0.,-0.090757,-0.0330328,0.,-0.0330328,0.090757,0. ,0.,0.,0.,0.0739858,-0.0620814,0.,-0.0620814,-0.0739858,0.,0.,0.,0.,-0 .090757,0.0330328,0.,0.0330328,0.0907569,0.,0.,0.,0.,0.0965815,0.,0.,0 .,-0.0965815,0.,0.,0.,0.,-0.0482907,0.0836421,0.,0.0836421,0.0482908,0 .,0.,0.,0.,0.0739858,0.0620814,0.,0.0620814,-0.0739857,0.,0.,0.,0.,0.0 167712,0.0951142,0.,0.0951142,-0.0167712,0.,0.,0.,0.\Polar=427.4149604 ,0.,427.4149604,0.,0.,55.604731\PG=D18H [9C2'(C1.C1)]\NImag=8\\6.51328 288,5.38846173,4.61302094,0.,0.,-0.03940972,-7.50189789,-6.17598849,0. ,9.75462886,-2.78893640,-2.32599966,0.,3.51707063,1.37167463,0.,0.,0.0 4483742,0.,0.,-0.03940973,-4.01516437,-3.40374171,0.,4.57579093,1.6068 6321,0.,2.82736058,-6.79079344,-5.81273331,0.,7.95621931,2.88956151,0. ,4.73853492,8.29894291,0.,0.,0.04483742,0.,0.,-0.03508140,0.,0.,-0.039 40973,7.45205248,6.29560933,0.,-9.77770226,-3.46379203,0.,-4.89820425, -8.51404312,0.,11.03473723,-0.05375159,0.01329489,0.,-0.07673415,-0.05 019210,0.,0.06157947,-0.01816767,0.,-0.00000097,0.09156455,0.,0.,-0.03 508139,0.,0.,0.04483743,0.,0.,-0.00159834,0.,0.,-0.03940973,1.30502134 ,1.03013586,0.,-1.61077516,-0.51808295,0.,-0.94897803,-1.63347641,0.,1 .70493082,-0.08024210,0.,0.42154125,7.37949671,6.16032646,0.,-9.093705 80,-3.30559685,0.,-5.02053443,-8.87891658,0.,9.70758544,0.00737052,0., 1.87139185,10.70476109,0.,0.,-0.03508140,0.,0.,-0.00159834,0.,0.,0.044 83743,0.,0.,0.03392695,0.,0.,-0.03940974,-7.04391505,-5.95688052,0.,8. 58797522,3.17468186,0.,4.60052526,8.03581224,0.,-9.77770066,0.07673602 ,0.,-1.57813919,-9.14067602,0.,9.75462587,2.61874191,2.12754615,0.,-3. 17467947,-1.12263067,0.,-1.75201338,-2.88821975,0.,3.46378887,-0.05019 271,0.,0.66686681,3.31421618,0.,-3.51706718,1.37167238,0.,0.,-0.001598 34,0.,0.,-0.03508139,0.,0.,0.03392695,0.,0.,0.04483743,0.,0.,-0.050386 20,0.,0.,-0.03940974,1.28013782,1.15098730,0.,-1.58781410,-0.66084250, 0.,-0.82981995,-1.51406863,0.,1.71758741,0.08574139,0.,0.26195253,1.69 352776,0.,-1.64440045,0.50350563,0.,0.42154175,-7.42463531,-6.19650665 ,0.,9.12698333,3.30011911,0.,4.83529318,8.29516425,0.,-9.72180120,0.01 849003,0.,-1.69352568,-10.08984611,0.,9.13663827,-3.34421736,0.,-1.871 39316,10.70475674,0.,0.,-0.00159833,0.,0.,0.03392695,0.,0.,-0.03508139 ,0.,0.,-0.05038620,0.,0.,0.04483744,0.,0.,0.05903284,0.,0.,-0.03940975 ,5.74408262,4.89391428,0.,-7.04391600,-2.61874423,0.,-3.72927590,-6.57 705657,0.,7.45205221,0.05375006,0.,1.25504180,7.46264838,0.,-7.5018963 9,2.78893393,0.,1.37399455,-7.44500393,0.,6.51328240,-4.89391132,-4.03 177691,0.,5.95687768,2.12754670,0.,3.23048799,5.46534593,0.,-6.2956051 9,0.01329616,0.,-1.17048741,-6.24365773,0.,6.17598359,-2.32599618,0.,- 1.03394783,6.26931527,0.,-5.38845836,4.61301560,0.,0.,0.03392695,0.,0. ,-0.00159833,0.,0.,-0.05038620,0.,0.,-0.03508140,0.,0.,0.05903284,0.,0 .,0.04483742,0.,0.,-0.06356601,0.,0.,-0.03940973,-3.73699808,-3.222141 16,0.,4.61579727,1.75902647,0.,2.42184772,4.28780820,0.,-4.94152128,-0 .07786617,0.,-0.82981799,-4.83528820,0.,4.67171722,-1.61542505,0.,-0.9 4897777,5.02052724,0.,-3.83824502,3.11529216,0.,2.82735440,6.56568412, 5.44930393,0.,-8.04851776,-2.87972710,0.,-4.28781355,-7.33821672,0.,8. 55526907,-0.04709449,0.,1.51406715,8.29516626,0.,-8.02648114,2.9715920 7,0.,1.63347796,-8.87891476,0.,6.52732225,-5.53849789,0.,-4.73852967,8 .29894303,0.,0.,0.03392694,0.,0.,-0.05038619,0.,0.,-0.00159832,0.,0.,0 .05903283,0.,0.,-0.03508141,0.,0.,-0.06356600,0.,0.,0.04483743,0.,0.,0 .06565392,0.,0.,-0.03940974,-3.72927356,-3.23048798,0.,4.60052300,1.75 201390,0.,2.40012302,4.31656756,0.,-4.89820103,-0.06157850,0.,-0.77844 403,-4.87982839,0.,4.57578709,-1.60686056,0.,-0.93806180,4.85289807,0. ,-4.01516175,3.40373758,0.,2.54154956,-4.23986791,0.,2.82735742,6.5770 5684,5.46534951,0.,-8.03581364,-2.88822245,0.,-4.31657033,-7.38873886, 0.,8.51404310,-0.01816936,0.,1.53122752,8.42175800,0.,-7.95621791,2.88 955875,0.,1.44087336,-8.43868484,0.,6.79079320,-5.81272972,0.,-4.23986 516,7.43732860,0.,-4.73853217,8.29894290,0.,0.,-0.05038619,0.,0.,0.033 92694,0.,0.,0.05903283,0.,0.,-0.00159832,0.,0.,-0.06356600,0.,0.,-0.03 508141,0.,0.,0.06565392,0.,0.,0.04483745,0.,0.,-0.06622868,0.,0.,-0.03 940974,5.76039428,4.90377238,0.,-7.09356877,-2.64257622,0.,-3.73700204 ,-6.56568279,0.,7.57169303,0.05887303,0.,1.28013619,7.42463550,0.,-7.1 3621490,2.53377449,0.,1.30502242,-7.37949354,0.,5.83958311,-4.82139728 ,0.,-4.01515887,6.79079222,0.,-3.83824676,6.52732097,0.,6.51328057,-4. 90377215,-4.02431877,0.,5.99056136,2.10495312,0.,3.22214439,5.44930254 ,0.,-6.35218250,0.07162042,0.,-1.15098599,-6.19650658,0.,5.94579955,-2 .24053110,0.,-1.03013676,6.16032358,0.,-4.82140023,4.13929497,0.,3.403 73701,-5.81273204,0.,3.11529549,-5.53850017,0.,-5.38845958,4.61301903, 0.,0.,-0.05038619,0.,0.,0.05903284,0.,0.,0.03392694,0.,0.,-0.06356601, 0.,0.,-0.00159833,0.,0.,0.06565393,0.,0.,-0.03508141,0.,0.,-0.06622869 ,0.,0.,0.04483745,0.,0.,0.06565392,0.,0.,-0.03940974,1.25504157,1.1704 8789,0.,-1.57813912,-0.66686726,0.,-0.77844444,-1.53122723,0.,1.704930 50,0.08024173,0.,0.20731096,1.70601197,0.,-1.61077457,0.51808239,0.,0. 38891359,-1.67445328,0.,1.30502104,-1.03013499,0.,-0.93806030,1.440871 75,0.,-0.94897731,1.63347615,0.,1.37399289,-1.03394706,0.,0.42154108,- 7.46264723,-6.24366065,0.,9.14067584,3.31421868,0.,4.87983056,8.421756 43,0.,-9.70758357,0.00737238,0.,-1.70601191,-9.58405894,0.,9.09370250, -3.30559307,0.,-1.67445526,9.58996416,0.,-7.37949504,6.16032117,0.,4.8 5289525,-8.43868525,0.,5.02053040,-8.87891496,0.,-7.44500292,6.2693181 4,0.,-1.87139127,10.70475746,0.,0.,0.05903284,0.,0.,-0.05038619,0.,0., -0.06356601,0.,0.,0.03392694,0.,0.,0.06565393,0.,0.,-0.00159832,0.,0., -0.06622869,0.,0.,-0.03508141,0.,0.,0.06565392,0.,0.,0.04483744,0.,0., -0.06356600,0.,0.,-0.03940975,-7.09356947,-5.99056210,0.,8.71698128,3. 20553084,0.,4.61580262,8.04851681,0.,-9.28881273,-0.03158912,0.,-1.587 81236,-9.12698440,0.,8.73982151,-3.14694509,0.,-1.61077655,9.09370275, 0.,-7.13621651,5.94579736,0.,4.57578456,-7.95621854,0.,4.67172037,-8.0 2648147,0.,-7.50189569,6.17598651,0.,-1.64439873,9.13663913,0.,9.75462 701,2.64257302,2.10495059,0.,-3.20552673,-1.07366925,0.,-1.75902617,-2 .87972288,0.,3.38043449,-0.08793495,0.,0.66084110,3.30011512,0.,-3.146 94344,1.23905602,0.,0.51808279,-3.30559139,0.,2.53377378,-2.24052921,0 .,-1.60685874,2.88955735,0.,-1.61542530,2.97159074,0.,2.78893222,-2.32 599608,0.,0.50350467,-3.34421594,0.,-3.51706589,1.37167133,0.,0.,0.059 03284,0.,0.,-0.06356601,0.,0.,-0.05038620,0.,0.,0.06565393,0.,0.,0.033 92695,0.,0.,-0.06622869,0.,0.,-0.00159832,0.,0.,0.06565393,0.,0.,-0.03 508141,0.,0.,-0.06356600,0.,0.,0.04483743,0.,0.,0.05903283,0.,0.,-0.03 940976,1.37399283,1.03394709,0.,-1.64439858,-0.50350536,0.,-0.93806116 ,-1.44087137,0.,1.71758508,-0.08574171,0.,0.38891324,1.67445326,0.,-1. 58781166,0.66084108,0.,0.20731124,-1.70601119,0.,1.28013600,-1.1509850 7,0.,-0.77844320,1.53122686,0.,-0.82981825,1.51406660,0.,1.25504102,-1 .17048738,0.,0.26195213,-1.69352511,0.,-1.57813864,0.66686626,0.,0.421 54091,7.44500322,6.26931867,0.,-9.13663866,-3.34422015,0.,-4.85290052, -8.43868387,0.,9.72180000,0.01848821,0.,1.67445329,9.58996483,0.,-9.12 698067,3.30011550,0.,1.70601336,-9.58405528,0.,7.42463414,-6.19650175, 0.,-4.87982376,8.42175520,0.,-4.83528952,8.29516319,0.,7.46264458,-6.2 4365820,0.,1.69352527,-10.08984315,0.,-9.14067342,3.31421344,0.,1.8713 9062,10.70475451,0.,0.,-0.06356601,0.,0.,0.05903284,0.,0.,0.06565393,0 .,0.,-0.05038620,0.,0.,-0.06622869,0.,0.,0.03392695,0.,0.,0.06565393,0 .,0.,-0.00159833,0.,0.,-0.06356600,0.,0.,-0.03508141,0.,0.,0.05903283, 0.,0.,0.04483745,0.,0.,-0.05038618,0.,0.,-0.03940975,7.57169217,6.3521 8189,0.,-9.28881079,-3.38043809,0.,-4.94152595,-8.55526619,0.,9.885215 67,-0.00000101,0.,1.71758524,9.72180026,0.,-9.28880918,3.38043502,0.,1 .70493190,-9.70758013,0.,7.57169184,-6.35217782,0.,-4.89819642,8.51404 049,0.,-4.94152271,8.55526622,0.,7.45204852,-6.29560588,0.,1.71758486, -9.72179842,0.,-9.77769830,3.46378627,0.,1.70492963,9.70757893,0.,11.0 3473099,-0.05887440,0.07161920,0.,0.03159091,-0.08793430,0.,0.07786704 ,-0.04709293,0.,-0.00000092,0.09366214,0.,-0.08574171,0.01848822,0.,-0 .03158915,-0.08793489,0.,0.08024169,0.00737232,0.,0.05887298,0.0716203 9,0.,-0.06157848,-0.01816921,0.,-0.07786615,-0.04709451,0.,0.05375016, 0.01329604,0.,0.08574136,0.01848999,0.,0.07673594,-0.05019265,0.,-0.08 024198,0.00737059,0.,-0.00000093,0.09156445,0.,0.,-0.06356601,0.,0.,0. 06565393,0.,0.,0.05903284,0.,0.,-0.06622869,0.,0.,-0.05038619,0.,0.,0. 06565392,0.,0.,0.03392694,0.,0.,-0.06356600,0.,0.,-0.00159832,0.,0.,0. 05903283,0.,0.,-0.03508142,0.,0.,-0.05038618,0.,0.,0.04483746,0.,0.,0. 03392693,0.,0.,-0.03940976,-3.83824565,-3.11529473,0.,4.67171868,1.615 42689,0.,2.54155142,4.23986577,0.,-4.94152197,0.07786707,0.,-0.9380605 3,-4.85289681,0.,4.61579716,-1.75902503,0.,-0.77844453,4.87982493,0.,- 3.73699851,3.22213948,0.,2.40011879,-4.31656550,0.,2.42184650,-4.28780 874,0.,-3.72927098,3.23048569,0.,-0.82981803,4.83528792,0.,4.60052032, -1.75201065,0.,-0.94897665,-5.02052730,0.,-4.89819714,0.06157935,0.,2. 82735498,-6.52732028,-5.53849977,0.,8.02647985,2.97159397,0.,4.2398692 0,7.43732625,0.,-8.55526628,-0.04709292,0.,-1.44087146,-8.43868416,0., 8.04851380,-2.87972334,0.,-1.53122849,8.42175353,0.,-6.56568181,5.4492 9850,0.,4.31656365,-7.38873670,0.,4.28780949,-7.33821427,0.,-6.5770534 9,5.46534658,0.,-1.51406648,8.29516194,0.,8.03581026,-2.88821747,0.,-1 .63347540,-8.87891110,0.,-8.51403772,-0.01816772,0.,4.73852884,8.29893 839,0.,0.,0.06565393,0.,0.,-0.06356601,0.,0.,-0.06622869,0.,0.,0.05903 284,0.,0.,0.06565392,0.,0.,-0.05038619,0.,0.,-0.06356600,0.,0.,0.03392 694,0.,0.,0.05903283,0.,0.,-0.00159832,0.,0.,-0.05038618,0.,0.,-0.0350 8141,0.,0.,0.03392693,0.,0.,0.04483745,0.,0.,-0.00159831,0.,0.,-0.0394 0976,-7.13621476,-5.94579949,0.,8.73982050,3.14694708,0.,4.67172207,8. 02647915,0.,-9.28881006,0.03159099,0.,-1.64439861,-9.13663821,0.,8.716 97728,-3.20552698,0.,-1.57814033,9.14067189,0.,-7.09356714,5.99055651, 0.,4.60051832,-8.03581053,0.,4.61579826,-8.04851449,0.,-7.04391196,5.9 5687784,0.,-1.58781158,9.12698003,0.,8.58797230,-3.17467675,0.,-1.6107 7391,-9.09369898,0.,-9.77769567,-0.07673421,0.,4.57578389,7.95621365,0 .,9.75462202,-2.53377381,-2.24053055,0.,3.14694386,1.23905710,0.,1.615 42638,2.97159068,0.,-3.38043441,-0.08793427,0.,-0.50350475,-3.34421654 ,0.,3.20552609,-1.07366821,0.,-0.66686706,3.31421384,0.,-2.64257285,2. 10494913,0.,1.75201043,-2.88821841,0.,1.75902503,-2.87972283,0.,-2.618 74015,2.12754459,0.,-0.66084093,3.30011446,0.,3.17467755,-1.12262852,0 .,-0.51808200,-3.30559095,0.,-3.46378613,-0.05019202,0.,1.60685899,2.8 8955642,0.,3.51706487,1.37167124,0.,0.,0.06565390,0.,0.,-0.06622866,0. ,0.,-0.06356598,0.,0.,0.06565390,0.,0.,0.05903281,0.,0.,-0.06356598,0. ,0.,-0.05038617,0.,0.,0.05903281,0.,0.,0.03392692,0.,0.,-0.05038617,0. ,0.,-0.00159829,0.,0.,0.03392691,0.,0.,-0.03508144,0.,0.,-0.00159829,0 .,0.,0.04483748,0.,0.,-0.03508145,0.,0.,-0.03940978,5.83958082,4.82139 843,0.,-7.13621308,-2.53377584,0.,-3.83824754,-6.52731821,0.,7.5716898 0,-0.05887446,0.,1.37399255,7.44500114,0.,-7.09356457,2.64257261,0.,1. 25504228,-7.46264226,0.,5.76039165,-4.90376707,0.,-3.72926888,6.577052 74,0.,-3.73699803,6.56567996,0.,5.74407796,-4.89391029,0.,1.28013547,- 7.42463090,0.,-7.04391100,2.61873907,0.,1.30501998,7.37948944,0.,7.452 04534,-0.05375151,0.,-4.01515773,-6.79078735,0.,-7.50189065,-2.7889311 3,0.,6.51327564,4.82139839,4.13929596,0.,-5.94579808,-2.24053229,0.,-3 .11529624,-5.53849793,0.,6.35217990,0.07161919,0.,1.03394680,6.2693168 1,0.,-5.99055788,2.10495024,0.,1.17048845,-6.24365646,0.,4.90376999,-4 .02431443,0.,-3.23048402,5.46534615,0.,-3.22214105,5.44930028,0.,4.893 91041,-4.03177607,0.,1.15098531,-6.19650286,0.,-5.95687710,2.12754374, 0.,1.03013479,6.16032031,0.,6.29560324,0.01329489,0.,-3.40373618,-5.81 272813,0.,-6.17598236,-2.32599513,0.,5.38845562,4.61301575,0.,0.,-0.06 622866,0.,0.,0.06565390,0.,0.,0.06565390,0.,0.,-0.06356598,0.,0.,-0.06 356598,0.,0.,0.05903281,0.,0.,0.05903281,0.,0.,-0.05038617,0.,0.,-0.05 038617,0.,0.,0.03392692,0.,0.,0.03392691,0.,0.,-0.00159830,0.,0.,-0.00 159829,0.,0.,-0.03508145,0.,0.,-0.03508144,0.,0.,0.04483747,0.,0.,0.04 483748,0.,0.,-0.03940977\\0.00005303,-0.00006320,0.,0.00002822,-0.0000 7753,0.,0.00007145,-0.00004125,0.,0.,-0.00008250,0.,0.00008125,-0.0000 1433,0.,-0.00002822,-0.00007753,0.,0.00008125,0.00001433,0.,-0.0000530 3,-0.00006320,0.,0.00007145,0.00004125,0.,-0.00007145,-0.00004125,0.,0 .00005303,0.00006320,0.,-0.00008125,-0.00001433,0.,0.00002822,0.000077 53,0.,-0.00008125,0.00001433,0.,0.,0.00008250,0.,-0.00007145,0.0000412 5,0.,-0.00002822,0.00007753,0.,-0.00005303,0.00006320,0.\\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 1 days 3 hours 22 minutes 36.6 seconds. Elapsed time: 0 days 1 hours 45 minutes 47.7 seconds. File lengths (MBytes): RWF= 60125 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 30 11:56:53 2019.