Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103759/Gau-16253.inp" -scrdir="/home/scan-user-1/run/103759/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16254. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8471338.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Naphthalene Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4261 -0.70881 0. C -1.2412 -1.40206 0. C 0. -0.70919 0. C 0. 0.70919 0. C -1.2412 1.40206 0. C -2.4261 0.70881 0. H 1.23306 -2.5019 0. H -3.38798 -1.24247 0. H -1.23306 -2.5019 0. C 1.2412 -1.40206 0. C 1.2412 1.40206 0. H -1.23306 2.5019 0. H -3.38798 1.24247 0. C 2.4261 0.70881 0. C 2.4261 -0.70881 0. H 1.23306 2.5019 0. H 3.38798 1.24247 0. H 3.38798 -1.24247 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.4176 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.4215 estimate D2E/DX2 ! ! R5 R(2,9) 1.0999 estimate D2E/DX2 ! ! R6 R(3,4) 1.4184 estimate D2E/DX2 ! ! R7 R(3,10) 1.4215 estimate D2E/DX2 ! ! R8 R(4,5) 1.4215 estimate D2E/DX2 ! ! R9 R(4,11) 1.4215 estimate D2E/DX2 ! ! R10 R(5,6) 1.3728 estimate D2E/DX2 ! ! R11 R(5,12) 1.0999 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.0999 estimate D2E/DX2 ! ! R14 R(10,15) 1.3728 estimate D2E/DX2 ! ! R15 R(11,14) 1.3728 estimate D2E/DX2 ! ! R16 R(11,16) 1.0999 estimate D2E/DX2 ! ! R17 R(14,15) 1.4176 estimate D2E/DX2 ! ! R18 R(14,17) 1.1 estimate D2E/DX2 ! ! R19 R(15,18) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3303 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.0221 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4983 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.7541 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.7476 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1714 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.6572 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.1714 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.1714 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.1714 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.6572 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4983 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.7476 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.7541 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3303 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0221 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6477 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.7476 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4983 estimate D2E/DX2 ! ! A21 A(7,10,15) 120.7541 estimate D2E/DX2 ! ! A22 A(4,11,14) 120.4983 estimate D2E/DX2 ! ! A23 A(4,11,16) 118.7476 estimate D2E/DX2 ! ! A24 A(14,11,16) 120.7541 estimate D2E/DX2 ! ! A25 A(11,14,15) 120.3303 estimate D2E/DX2 ! ! A26 A(11,14,17) 120.6477 estimate D2E/DX2 ! ! A27 A(15,14,17) 119.0221 estimate D2E/DX2 ! ! A28 A(10,15,14) 120.3303 estimate D2E/DX2 ! ! A29 A(10,15,18) 120.6477 estimate D2E/DX2 ! ! A30 A(14,15,18) 119.0221 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 180.0 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 180.0 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.0 estimate D2E/DX2 ! ! D33 D(3,10,15,14) 0.0 estimate D2E/DX2 ! ! D34 D(3,10,15,18) 180.0 estimate D2E/DX2 ! ! D35 D(7,10,15,14) 180.0 estimate D2E/DX2 ! ! D36 D(7,10,15,18) 0.0 estimate D2E/DX2 ! ! D37 D(4,11,14,15) 0.0 estimate D2E/DX2 ! ! D38 D(4,11,14,17) 180.0 estimate D2E/DX2 ! ! D39 D(16,11,14,15) 180.0 estimate D2E/DX2 ! ! D40 D(16,11,14,17) 0.0 estimate D2E/DX2 ! ! D41 D(11,14,15,10) 0.0 estimate D2E/DX2 ! ! D42 D(11,14,15,18) 180.0 estimate D2E/DX2 ! ! D43 D(17,14,15,10) 180.0 estimate D2E/DX2 ! ! D44 D(17,14,15,18) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426104 -0.708815 0.000000 2 6 0 -1.241200 -1.402057 0.000000 3 6 0 0.000000 -0.709186 0.000000 4 6 0 0.000000 0.709186 0.000000 5 6 0 -1.241200 1.402057 0.000000 6 6 0 -2.426104 0.708815 0.000000 7 1 0 1.233064 -2.501900 0.000000 8 1 0 -3.387976 -1.242474 0.000000 9 1 0 -1.233064 -2.501900 0.000000 10 6 0 1.241200 -1.402057 0.000000 11 6 0 1.241200 1.402057 0.000000 12 1 0 -1.233064 2.501900 0.000000 13 1 0 -3.387976 1.242474 0.000000 14 6 0 2.426104 0.708815 0.000000 15 6 0 2.426104 -0.708815 0.000000 16 1 0 1.233064 2.501900 0.000000 17 1 0 3.387976 1.242474 0.000000 18 1 0 3.387976 -1.242474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426104 1.421494 0.000000 4 C 2.810108 2.449066 1.418372 0.000000 5 C 2.420698 2.804114 2.449066 1.421494 0.000000 6 C 1.417630 2.420698 2.810108 2.426104 1.372801 7 H 4.074882 2.707699 2.175837 3.439697 4.621997 8 H 1.099995 2.152700 3.429691 3.909905 3.406199 9 H 2.153717 1.099873 2.175837 3.439697 3.903965 10 C 3.732251 2.482399 1.421494 2.449066 3.745044 11 C 4.231417 3.745044 2.449066 1.421494 2.482399 12 H 3.425205 3.903965 3.439697 2.175837 1.099873 13 H 2.175483 3.406199 3.909905 3.429691 2.152700 14 C 5.055056 4.231417 2.810108 2.426104 3.732251 15 C 4.852208 3.732251 2.426104 2.810108 4.231417 16 H 4.868079 4.621997 3.439697 2.175837 2.707699 17 H 6.132785 5.331305 3.909905 3.429691 4.631926 18 H 5.838520 4.631926 3.429691 3.909905 5.331305 6 7 8 9 10 6 C 0.000000 7 H 4.868079 0.000000 8 H 2.175483 4.789589 0.000000 9 H 3.425205 2.466128 2.495957 0.000000 10 C 4.231417 1.099873 4.631926 2.707699 0.000000 11 C 3.732251 3.903965 5.331305 4.621997 2.804114 12 H 2.153717 5.578512 4.320183 5.003799 4.621997 13 H 1.099995 5.947633 2.484947 4.320183 5.331305 14 C 4.852208 3.425205 6.132785 4.868079 2.420698 15 C 5.055056 2.153717 5.838520 4.074882 1.372801 16 H 4.074882 5.003799 5.947633 5.578512 3.903965 17 H 5.838520 4.320183 7.217236 5.947633 3.406199 18 H 6.132785 2.495957 6.775952 4.789589 2.152700 11 12 13 14 15 11 C 0.000000 12 H 2.707699 0.000000 13 H 4.631926 2.495957 0.000000 14 C 1.372801 4.074882 5.838520 0.000000 15 C 2.420698 4.868079 6.132785 1.417630 0.000000 16 H 1.099873 2.466128 4.789589 2.153717 3.425205 17 H 2.152700 4.789589 6.775952 1.099995 2.175483 18 H 3.406199 5.947633 7.217236 2.175483 1.099995 16 17 18 16 H 0.000000 17 H 2.495957 0.000000 18 H 4.320183 2.484947 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 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 2.426104 0.708815 2 6 0 0.000000 1.241200 1.402057 3 6 0 0.000000 0.000000 0.709186 4 6 0 0.000000 0.000000 -0.709186 5 6 0 0.000000 1.241200 -1.402057 6 6 0 0.000000 2.426104 -0.708815 7 1 0 0.000000 -1.233064 2.501900 8 1 0 0.000000 3.387976 1.242474 9 1 0 0.000000 1.233064 2.501900 10 6 0 0.000000 -1.241200 1.402057 11 6 0 0.000000 -1.241200 -1.402057 12 1 0 0.000000 1.233064 -2.501900 13 1 0 0.000000 3.387976 -1.242474 14 6 0 0.000000 -2.426104 -0.708815 15 6 0 0.000000 -2.426104 0.708815 16 1 0 0.000000 -1.233064 -2.501900 17 1 0 0.000000 -3.387976 -1.242474 18 1 0 0.000000 -3.387976 1.242474 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1196116 1.2360175 0.8852670 Standard basis: 6-31G(d,p) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 33 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of B1U symmetry. There are 33 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 33 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 33 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5925984256 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.43D-04 NBF= 38 11 13 33 11 38 33 13 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 13 33 11 38 33 13 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AU) (AG) (B2U) (B1U) (B2G) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) (AG) (B1U) (B3G) (B2U) (AG) (B2U) (B1U) (AG) (B3G) (B1U) (B3U) (B2U) (B1G) (B3G) (AG) (B2U) (B2G) (B1U) (B3G) (AG) (B2U) (B3U) (AG) (B1U) (AU) (B2G) (B1G) (B3U) (AU) (B1U) (B3G) (AG) (B1U) (B2U) (B3G) (B2G) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B1U) (B2U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (B1G) (AG) (AU) (B3U) (B2G) (B1G) (AU) (B3U) (AG) (B2U) (B3G) (B1U) (AG) (B2U) (AG) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (B2G) (AU) (B2U) (B1G) (B3G) (AG) (B1U) (AU) (B2G) (B3U) (B3G) (B1G) (B2U) (AG) (B3U) (B3G) (B1G) (B2U) (B2G) (B1U) (AU) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (AU) (B1G) (B2G) (B3G) (B1U) (B2U) (B1U) (B2G) (AU) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=186668108. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.904197356 A.U. after 14 cycles NFock= 14 Conv=0.40D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B3G) (B2G) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B2U) (B3G) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3G) (B3U) (AG) (B2U) (AU) (AG) (B1U) (B2G) (B3U) (B1G) (AU) (AG) (B1U) (B1U) (B3G) (B2U) (B2G) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (B1G) (AU) (B3U) (B2G) (B1G) (AU) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (AG) (B2G) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B2G) (B3G) (B3U) (B1G) (B2U) (AG) (B3U) (B1G) (B3G) (B2U) (B2G) (B1U) (AU) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B1G) (AU) (B1U) (B3G) (B2G) (B2U) (B1U) (B2G) (AU) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19517 -10.19471 -10.19092 -10.19092 -10.19057 Alpha occ. eigenvalues -- -10.19056 -10.18999 -10.18997 -10.18989 -10.18987 Alpha occ. eigenvalues -- -0.87102 -0.81700 -0.76919 -0.73690 -0.71461 Alpha occ. eigenvalues -- -0.62049 -0.60601 -0.59245 -0.50851 -0.50360 Alpha occ. eigenvalues -- -0.48904 -0.44334 -0.43634 -0.41251 -0.41160 Alpha occ. eigenvalues -- -0.39599 -0.38755 -0.36371 -0.33364 -0.32837 Alpha occ. eigenvalues -- -0.32418 -0.28183 -0.24157 -0.21400 Alpha virt. eigenvalues -- -0.03510 -0.00505 0.03354 0.09083 0.10250 Alpha virt. eigenvalues -- 0.10943 0.11829 0.16353 0.16580 0.17263 Alpha virt. eigenvalues -- 0.17829 0.20248 0.20369 0.24440 0.28576 Alpha virt. eigenvalues -- 0.30889 0.31317 0.32341 0.32988 0.35743 Alpha virt. eigenvalues -- 0.47005 0.49704 0.51295 0.52503 0.52705 Alpha virt. eigenvalues -- 0.52734 0.54747 0.56160 0.56950 0.58281 Alpha virt. eigenvalues -- 0.59024 0.60634 0.61053 0.61116 0.61657 Alpha virt. eigenvalues -- 0.61707 0.62579 0.62757 0.63477 0.67321 Alpha virt. eigenvalues -- 0.68974 0.69052 0.75538 0.80040 0.80706 Alpha virt. eigenvalues -- 0.81100 0.81522 0.82773 0.83010 0.83780 Alpha virt. eigenvalues -- 0.87383 0.87857 0.92353 0.93761 0.94368 Alpha virt. eigenvalues -- 0.98428 0.99269 1.05216 1.05707 1.06004 Alpha virt. eigenvalues -- 1.08639 1.15509 1.18488 1.19361 1.24163 Alpha virt. eigenvalues -- 1.24555 1.27404 1.31148 1.33457 1.35987 Alpha virt. eigenvalues -- 1.36087 1.41060 1.41111 1.42057 1.43295 Alpha virt. eigenvalues -- 1.44419 1.45208 1.48587 1.53355 1.72207 Alpha virt. eigenvalues -- 1.74765 1.75816 1.82173 1.83234 1.85465 Alpha virt. eigenvalues -- 1.86927 1.87938 1.88974 1.91006 1.91622 Alpha virt. eigenvalues -- 1.91724 1.96289 1.98082 1.99754 2.00460 Alpha virt. eigenvalues -- 2.03201 2.03669 2.05667 2.10446 2.17123 Alpha virt. eigenvalues -- 2.22513 2.26657 2.28289 2.28979 2.29882 Alpha virt. eigenvalues -- 2.30925 2.33249 2.36630 2.38387 2.40011 Alpha virt. eigenvalues -- 2.40500 2.40956 2.43472 2.45654 2.45956 Alpha virt. eigenvalues -- 2.50631 2.53990 2.54954 2.57128 2.59477 Alpha virt. eigenvalues -- 2.59754 2.59964 2.62325 2.62344 2.62927 Alpha virt. eigenvalues -- 2.69867 2.73145 2.73603 2.74505 2.81227 Alpha virt. eigenvalues -- 2.84746 2.95961 3.02334 3.06697 3.15428 Alpha virt. eigenvalues -- 3.17077 3.20854 3.21249 3.23341 3.24862 Alpha virt. eigenvalues -- 3.33508 3.40006 3.45671 3.46269 3.78845 Alpha virt. eigenvalues -- 3.88934 4.11082 4.13947 4.15032 4.15586 Alpha virt. eigenvalues -- 4.19580 4.34718 4.41309 4.50062 4.63947 Alpha virt. eigenvalues -- 4.91982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858738 0.520440 -0.011303 -0.037880 -0.025741 0.495507 2 C 0.520440 5.021775 0.449773 -0.033419 -0.066448 -0.025741 3 C -0.011303 0.449773 4.720623 0.504890 -0.033419 -0.037880 4 C -0.037880 -0.033419 0.504890 4.720623 0.449773 -0.011303 5 C -0.025741 -0.066448 -0.033419 0.449773 5.021775 0.520440 6 C 0.495507 -0.025741 -0.037880 -0.011303 0.520440 4.858738 7 H 0.000189 -0.008645 -0.039585 0.004533 -0.000194 0.000016 8 H 0.363581 -0.033934 0.002866 0.001041 0.004203 -0.039641 9 H -0.042456 0.362396 -0.039585 0.004533 0.000602 0.004375 10 C 0.008040 -0.083474 0.449773 -0.033419 0.013679 -0.000491 11 C -0.000491 0.013679 -0.033419 0.449773 -0.083474 0.008040 12 H 0.004375 0.000602 0.004533 -0.039585 0.362396 -0.042456 13 H -0.039641 0.004203 0.001041 0.002866 -0.033934 0.363581 14 C 0.000057 -0.000491 -0.037880 -0.011303 0.008040 -0.000393 15 C -0.000393 0.008040 -0.011303 -0.037880 -0.000491 0.000057 16 H 0.000016 -0.000194 0.004533 -0.039585 -0.008645 0.000189 17 H 0.000000 0.000010 0.001041 0.002866 -0.000196 0.000003 18 H 0.000003 -0.000196 0.002866 0.001041 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000189 0.363581 -0.042456 0.008040 -0.000491 0.004375 2 C -0.008645 -0.033934 0.362396 -0.083474 0.013679 0.000602 3 C -0.039585 0.002866 -0.039585 0.449773 -0.033419 0.004533 4 C 0.004533 0.001041 0.004533 -0.033419 0.449773 -0.039585 5 C -0.000194 0.004203 0.000602 0.013679 -0.083474 0.362396 6 C 0.000016 -0.039641 0.004375 -0.000491 0.008040 -0.042456 7 H 0.633776 -0.000011 0.006269 0.362396 0.000602 0.000002 8 H -0.000011 0.628076 -0.005794 -0.000196 0.000010 -0.000186 9 H 0.006269 -0.005794 0.633776 -0.008645 -0.000194 0.000019 10 C 0.362396 -0.000196 -0.008645 5.021775 -0.066448 -0.000194 11 C 0.000602 0.000010 -0.000194 -0.066448 5.021775 -0.008645 12 H 0.000002 -0.000186 0.000019 -0.000194 -0.008645 0.633776 13 H 0.000000 -0.005524 -0.000186 0.000010 -0.000196 -0.005794 14 C 0.004375 0.000000 0.000016 -0.025741 0.520440 0.000189 15 C -0.042456 0.000003 0.000189 0.520440 -0.025741 0.000016 16 H 0.000019 0.000000 0.000002 0.000602 0.362396 0.006269 17 H -0.000186 0.000000 0.000000 0.004203 -0.033934 -0.000011 18 H -0.005794 0.000000 -0.000011 -0.033934 0.004203 0.000000 13 14 15 16 17 18 1 C -0.039641 0.000057 -0.000393 0.000016 0.000000 0.000003 2 C 0.004203 -0.000491 0.008040 -0.000194 0.000010 -0.000196 3 C 0.001041 -0.037880 -0.011303 0.004533 0.001041 0.002866 4 C 0.002866 -0.011303 -0.037880 -0.039585 0.002866 0.001041 5 C -0.033934 0.008040 -0.000491 -0.008645 -0.000196 0.000010 6 C 0.363581 -0.000393 0.000057 0.000189 0.000003 0.000000 7 H 0.000000 0.004375 -0.042456 0.000019 -0.000186 -0.005794 8 H -0.005524 0.000000 0.000003 0.000000 0.000000 0.000000 9 H -0.000186 0.000016 0.000189 0.000002 0.000000 -0.000011 10 C 0.000010 -0.025741 0.520440 0.000602 0.004203 -0.033934 11 C -0.000196 0.520440 -0.025741 0.362396 -0.033934 0.004203 12 H -0.005794 0.000189 0.000016 0.006269 -0.000011 0.000000 13 H 0.628076 0.000003 0.000000 -0.000011 0.000000 0.000000 14 C 0.000003 4.858738 0.495507 -0.042456 0.363581 -0.039641 15 C 0.000000 0.495507 4.858738 0.004375 -0.039641 0.363581 16 H -0.000011 -0.042456 0.004375 0.633776 -0.005794 -0.000186 17 H 0.000000 0.363581 -0.039641 -0.005794 0.628076 -0.005524 18 H 0.000000 -0.039641 0.363581 -0.000186 -0.005524 0.628076 Mulliken charges: 1 1 C -0.093041 2 C -0.128376 3 C 0.102433 4 C 0.102433 5 C -0.128376 6 C -0.093041 7 H 0.084694 8 H 0.085507 9 H 0.084694 10 C -0.128376 11 C -0.128376 12 H 0.084694 13 H 0.085507 14 C -0.093041 15 C -0.093041 16 H 0.084694 17 H 0.085507 18 H 0.085507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007534 2 C -0.043682 3 C 0.102433 4 C 0.102433 5 C -0.043682 6 C -0.007534 10 C -0.043682 11 C -0.043682 14 C -0.007534 15 C -0.007534 Electronic spatial extent (au): = 1288.9101 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= -62.1616 YY= -50.9618 ZZ= -51.2147 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3822 YY= 3.8176 ZZ= 3.5647 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= -64.3990 YYYY= -1078.3774 ZZZZ= -481.6049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -230.2578 XXZZ= -107.4360 YYZZ= -265.7313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.575925984256D+02 E-N=-1.808308060934D+03 KE= 3.820410257278D+02 Symmetry AG KE= 1.121172233713D+02 Symmetry B1G KE= 1.985836945820D+00 Symmetry B2G KE= 2.159010617567D+00 Symmetry B3G KE= 7.532998739117D+01 Symmetry AU KE= 2.369709287459D+00 Symmetry B1U KE= 1.066614414706D+02 Symmetry B2U KE= 7.730099791617D+01 Symmetry B3U KE= 4.116818727694D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010633309 -0.003092407 0.000000000 2 6 0.000588065 -0.008337272 0.000000000 3 6 0.000000000 -0.011731727 0.000000000 4 6 0.000000000 0.011731727 0.000000000 5 6 0.000588065 0.008337272 0.000000000 6 6 -0.010633309 0.003092407 0.000000000 7 1 0.000191380 0.008512363 0.000000000 8 1 0.008356008 0.003577587 0.000000000 9 1 -0.000191380 0.008512363 0.000000000 10 6 -0.000588065 -0.008337272 0.000000000 11 6 -0.000588065 0.008337272 0.000000000 12 1 -0.000191380 -0.008512363 0.000000000 13 1 0.008356008 -0.003577587 0.000000000 14 6 0.010633309 0.003092407 0.000000000 15 6 0.010633309 -0.003092407 0.000000000 16 1 0.000191380 -0.008512363 0.000000000 17 1 -0.008356008 -0.003577587 0.000000000 18 1 -0.008356008 0.003577587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011731727 RMS 0.005553923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009188700 RMS 0.002872447 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01812 0.01821 0.01822 0.01995 0.02008 Eigenvalues --- 0.02025 0.02049 0.02133 0.02133 0.02152 Eigenvalues --- 0.02153 0.02189 0.02221 0.02285 0.02304 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22333 0.22798 0.24283 0.24714 0.33683 Eigenvalues --- 0.33683 0.33683 0.33683 0.33696 0.33696 Eigenvalues --- 0.33696 0.33696 0.37460 0.39719 0.40171 Eigenvalues --- 0.40972 0.42309 0.42470 0.42783 0.48433 Eigenvalues --- 0.48648 0.49842 0.49847 RFO step: Lambda=-2.23498329D-03 EMin= 1.81227972D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00754494 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 1.46D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00252 0.00000 0.00477 0.00477 2.59898 R2 2.67893 0.00061 0.00000 0.00094 0.00094 2.67987 R3 2.07869 -0.00904 0.00000 -0.02667 -0.02667 2.05202 R4 2.68623 0.00102 0.00000 0.00264 0.00265 2.68888 R5 2.07846 -0.00851 0.00000 -0.02510 -0.02510 2.05336 R6 2.68034 0.00919 0.00000 0.02237 0.02237 2.70271 R7 2.68623 0.00102 0.00000 0.00264 0.00265 2.68888 R8 2.68623 0.00102 0.00000 0.00264 0.00265 2.68888 R9 2.68623 0.00102 0.00000 0.00264 0.00265 2.68888 R10 2.59422 0.00252 0.00000 0.00477 0.00477 2.59898 R11 2.07846 -0.00851 0.00000 -0.02510 -0.02510 2.05336 R12 2.07869 -0.00904 0.00000 -0.02667 -0.02667 2.05202 R13 2.07846 -0.00851 0.00000 -0.02510 -0.02510 2.05336 R14 2.59422 0.00252 0.00000 0.00477 0.00477 2.59898 R15 2.59422 0.00252 0.00000 0.00477 0.00477 2.59898 R16 2.07846 -0.00851 0.00000 -0.02510 -0.02510 2.05336 R17 2.67893 0.00061 0.00000 0.00094 0.00094 2.67987 R18 2.07869 -0.00904 0.00000 -0.02667 -0.02667 2.05202 R19 2.07869 -0.00904 0.00000 -0.02667 -0.02667 2.05202 A1 2.10016 0.00020 0.00000 -0.00046 -0.00047 2.09969 A2 2.10570 -0.00106 0.00000 -0.00570 -0.00570 2.10000 A3 2.07733 0.00086 0.00000 0.00616 0.00616 2.08349 A4 2.10309 0.00111 0.00000 0.00499 0.00500 2.10809 A5 2.10756 -0.00069 0.00000 -0.00332 -0.00332 2.10424 A6 2.07254 -0.00042 0.00000 -0.00167 -0.00167 2.07086 A7 2.07993 -0.00131 0.00000 -0.00453 -0.00453 2.07540 A8 2.12332 0.00261 0.00000 0.00906 0.00906 2.13238 A9 2.07993 -0.00131 0.00000 -0.00453 -0.00453 2.07540 A10 2.07993 -0.00131 0.00000 -0.00453 -0.00453 2.07540 A11 2.07993 -0.00131 0.00000 -0.00453 -0.00453 2.07540 A12 2.12332 0.00261 0.00000 0.00906 0.00906 2.13238 A13 2.10309 0.00111 0.00000 0.00499 0.00500 2.10809 A14 2.07254 -0.00042 0.00000 -0.00167 -0.00167 2.07086 A15 2.10756 -0.00069 0.00000 -0.00332 -0.00332 2.10424 A16 2.10016 0.00020 0.00000 -0.00046 -0.00047 2.09969 A17 2.07733 0.00086 0.00000 0.00616 0.00616 2.08349 A18 2.10570 -0.00106 0.00000 -0.00570 -0.00570 2.10000 A19 2.07254 -0.00042 0.00000 -0.00167 -0.00167 2.07086 A20 2.10309 0.00111 0.00000 0.00499 0.00500 2.10809 A21 2.10756 -0.00069 0.00000 -0.00332 -0.00332 2.10424 A22 2.10309 0.00111 0.00000 0.00499 0.00500 2.10809 A23 2.07254 -0.00042 0.00000 -0.00167 -0.00167 2.07086 A24 2.10756 -0.00069 0.00000 -0.00332 -0.00332 2.10424 A25 2.10016 0.00020 0.00000 -0.00046 -0.00047 2.09969 A26 2.10570 -0.00106 0.00000 -0.00570 -0.00570 2.10000 A27 2.07733 0.00086 0.00000 0.00616 0.00616 2.08349 A28 2.10016 0.00020 0.00000 -0.00046 -0.00047 2.09969 A29 2.10570 -0.00106 0.00000 -0.00570 -0.00570 2.10000 A30 2.07733 0.00086 0.00000 0.00616 0.00616 2.08349 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009189 0.000015 NO RMS Force 0.002872 0.000010 NO Maximum Displacement 0.023234 0.000060 NO RMS Displacement 0.007536 0.000040 NO Predicted change in Energy=-1.124927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432955 -0.709063 0.000000 2 6 0 -1.245551 -1.403025 0.000000 3 6 0 0.000000 -0.715105 0.000000 4 6 0 0.000000 0.715105 0.000000 5 6 0 -1.245551 1.403025 0.000000 6 6 0 -2.432955 0.709063 0.000000 7 1 0 1.240614 -2.489605 0.000000 8 1 0 -3.379222 -1.241716 0.000000 9 1 0 -1.240614 -2.489605 0.000000 10 6 0 1.245551 -1.403025 0.000000 11 6 0 1.245551 1.403025 0.000000 12 1 0 -1.240614 2.489605 0.000000 13 1 0 -3.379222 1.241716 0.000000 14 6 0 2.432955 0.709063 0.000000 15 6 0 2.432955 -0.709063 0.000000 16 1 0 1.240614 2.489605 0.000000 17 1 0 3.379222 1.241716 0.000000 18 1 0 3.379222 -1.241716 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375323 0.000000 3 C 2.432962 1.422895 0.000000 4 C 2.819136 2.457208 1.430211 0.000000 5 C 2.422982 2.806049 2.457208 1.422895 0.000000 6 C 1.418126 2.422982 2.819136 2.432962 1.375323 7 H 4.082332 2.713240 2.165172 3.436465 4.618829 8 H 1.085883 2.139761 3.420009 3.904906 3.398119 9 H 2.142896 1.086591 2.165172 3.436465 3.892632 10 C 3.743392 2.491101 1.422895 2.457208 3.752266 11 C 4.241735 3.752266 2.457208 1.422895 2.491101 12 H 3.413671 3.892632 3.436465 2.165172 1.086591 13 H 2.168170 3.398119 3.904906 3.420009 2.139761 14 C 5.068349 4.241735 2.819136 2.432962 3.743392 15 C 4.865910 3.743392 2.432962 2.819136 4.241735 16 H 4.870994 4.618829 3.436465 2.165172 2.713240 17 H 6.130819 5.327587 3.904906 3.420009 4.627585 18 H 5.836534 4.627585 3.420009 3.904906 5.327587 6 7 8 9 10 6 C 0.000000 7 H 4.870994 0.000000 8 H 2.168170 4.785406 0.000000 9 H 3.413671 2.481228 2.476059 0.000000 10 C 4.241735 1.086591 4.627585 2.713240 0.000000 11 C 3.743392 3.892632 5.327587 4.618829 2.806049 12 H 2.142896 5.563184 4.300744 4.979209 4.618829 13 H 1.085883 5.938488 2.483433 4.300744 5.327587 14 C 4.865910 3.413671 6.130819 4.870994 2.422982 15 C 5.068349 2.142896 5.836534 4.082332 1.375323 16 H 4.082332 4.979209 5.938488 5.563184 3.892632 17 H 5.836534 4.300744 7.200278 5.938488 3.398119 18 H 6.130819 2.476059 6.758445 4.785406 2.139761 11 12 13 14 15 11 C 0.000000 12 H 2.713240 0.000000 13 H 4.627585 2.476059 0.000000 14 C 1.375323 4.082332 5.836534 0.000000 15 C 2.422982 4.870994 6.130819 1.418126 0.000000 16 H 1.086591 2.481228 4.785406 2.142896 3.413671 17 H 2.139761 4.785406 6.758445 1.085883 2.168170 18 H 3.398119 5.938488 7.200278 2.168170 1.085883 16 17 18 16 H 0.000000 17 H 2.476059 0.000000 18 H 4.300744 2.483433 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 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 2.432955 0.709063 2 6 0 0.000000 1.245551 1.403025 3 6 0 0.000000 0.000000 0.715105 4 6 0 0.000000 0.000000 -0.715105 5 6 0 0.000000 1.245551 -1.403025 6 6 0 0.000000 2.432955 -0.709063 7 1 0 0.000000 -1.240614 2.489605 8 1 0 0.000000 3.379222 1.241716 9 1 0 0.000000 1.240614 2.489605 10 6 0 0.000000 -1.245551 1.403025 11 6 0 0.000000 -1.245551 -1.403025 12 1 0 0.000000 1.240614 -2.489605 13 1 0 0.000000 3.379222 -1.241716 14 6 0 0.000000 -2.432955 -0.709063 15 6 0 0.000000 -2.432955 0.709063 16 1 0 0.000000 -1.240614 -2.489605 17 1 0 0.000000 -3.379222 -1.241716 18 1 0 0.000000 -3.379222 1.241716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1177917 1.2301396 0.8821020 Standard basis: 6-31G(d,p) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 33 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of B1U symmetry. There are 33 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 33 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 33 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2350115535 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.45D-04 NBF= 38 11 13 33 11 38 33 13 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 13 33 11 38 33 13 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: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=186668108. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.905337974 A.U. after 12 cycles NFock= 12 Conv=0.17D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476892 0.001240410 0.000000000 2 6 0.001364823 0.000675803 0.000000000 3 6 0.000000000 -0.002954907 0.000000000 4 6 0.000000000 0.002954907 0.000000000 5 6 0.001364823 -0.000675803 0.000000000 6 6 -0.000476892 -0.001240410 0.000000000 7 1 0.000138409 -0.000265862 0.000000000 8 1 0.000073873 -0.000411124 0.000000000 9 1 -0.000138409 -0.000265862 0.000000000 10 6 -0.001364823 0.000675803 0.000000000 11 6 -0.001364823 -0.000675803 0.000000000 12 1 -0.000138409 0.000265862 0.000000000 13 1 0.000073873 0.000411124 0.000000000 14 6 0.000476892 -0.001240410 0.000000000 15 6 0.000476892 0.001240410 0.000000000 16 1 0.000138409 0.000265862 0.000000000 17 1 -0.000073873 0.000411124 0.000000000 18 1 -0.000073873 -0.000411124 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954907 RMS 0.000803490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001616988 RMS 0.000339946 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.12D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 5.0454D-01 2.4500D-01 Trust test= 1.01D+00 RLast= 8.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01812 0.01821 0.01822 0.01996 0.02007 Eigenvalues --- 0.02025 0.02048 0.02133 0.02133 0.02151 Eigenvalues --- 0.02151 0.02189 0.02221 0.02284 0.02304 Eigenvalues --- 0.15660 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.22000 0.22000 Eigenvalues --- 0.22333 0.22623 0.24274 0.24710 0.33602 Eigenvalues --- 0.33683 0.33683 0.33683 0.33696 0.33696 Eigenvalues --- 0.33696 0.34247 0.37209 0.39715 0.40173 Eigenvalues --- 0.40990 0.42355 0.42468 0.43884 0.48439 Eigenvalues --- 0.48656 0.49448 0.49845 RFO step: Lambda=-3.19714908D-05 EMin= 1.81217788D-02 Quartic linear search produced a step of 0.01061. Iteration 1 RMS(Cart)= 0.00117761 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59898 0.00048 0.00005 0.00096 0.00101 2.59999 R2 2.67987 -0.00057 0.00001 -0.00139 -0.00138 2.67849 R3 2.05202 0.00014 -0.00028 0.00032 0.00004 2.05206 R4 2.68888 -0.00104 0.00003 -0.00247 -0.00244 2.68644 R5 2.05336 0.00027 -0.00027 0.00071 0.00045 2.05381 R6 2.70271 0.00162 0.00024 0.00399 0.00422 2.70693 R7 2.68888 -0.00104 0.00003 -0.00247 -0.00244 2.68644 R8 2.68888 -0.00104 0.00003 -0.00247 -0.00244 2.68644 R9 2.68888 -0.00104 0.00003 -0.00247 -0.00244 2.68644 R10 2.59898 0.00048 0.00005 0.00096 0.00101 2.59999 R11 2.05336 0.00027 -0.00027 0.00071 0.00045 2.05381 R12 2.05202 0.00014 -0.00028 0.00032 0.00004 2.05206 R13 2.05336 0.00027 -0.00027 0.00071 0.00045 2.05381 R14 2.59898 0.00048 0.00005 0.00096 0.00101 2.59999 R15 2.59898 0.00048 0.00005 0.00096 0.00101 2.59999 R16 2.05336 0.00027 -0.00027 0.00071 0.00045 2.05381 R17 2.67987 -0.00057 0.00001 -0.00139 -0.00138 2.67849 R18 2.05202 0.00014 -0.00028 0.00032 0.00004 2.05206 R19 2.05202 0.00014 -0.00028 0.00032 0.00004 2.05206 A1 2.09969 0.00000 0.00000 -0.00012 -0.00012 2.09957 A2 2.10000 -0.00041 -0.00006 -0.00251 -0.00257 2.09743 A3 2.08349 0.00040 0.00007 0.00263 0.00270 2.08619 A4 2.10809 0.00014 0.00005 0.00066 0.00072 2.10880 A5 2.10424 -0.00021 -0.00004 -0.00124 -0.00127 2.10296 A6 2.07086 0.00007 -0.00002 0.00058 0.00056 2.07142 A7 2.07540 -0.00014 -0.00005 -0.00054 -0.00059 2.07481 A8 2.13238 0.00029 0.00010 0.00109 0.00118 2.13356 A9 2.07540 -0.00014 -0.00005 -0.00054 -0.00059 2.07481 A10 2.07540 -0.00014 -0.00005 -0.00054 -0.00059 2.07481 A11 2.07540 -0.00014 -0.00005 -0.00054 -0.00059 2.07481 A12 2.13238 0.00029 0.00010 0.00109 0.00118 2.13356 A13 2.10809 0.00014 0.00005 0.00066 0.00072 2.10880 A14 2.07086 0.00007 -0.00002 0.00058 0.00056 2.07142 A15 2.10424 -0.00021 -0.00004 -0.00124 -0.00127 2.10296 A16 2.09969 0.00000 0.00000 -0.00012 -0.00012 2.09957 A17 2.08349 0.00040 0.00007 0.00263 0.00270 2.08619 A18 2.10000 -0.00041 -0.00006 -0.00251 -0.00257 2.09743 A19 2.07086 0.00007 -0.00002 0.00058 0.00056 2.07142 A20 2.10809 0.00014 0.00005 0.00066 0.00072 2.10880 A21 2.10424 -0.00021 -0.00004 -0.00124 -0.00127 2.10296 A22 2.10809 0.00014 0.00005 0.00066 0.00072 2.10880 A23 2.07086 0.00007 -0.00002 0.00058 0.00056 2.07142 A24 2.10424 -0.00021 -0.00004 -0.00124 -0.00127 2.10296 A25 2.09969 0.00000 0.00000 -0.00012 -0.00012 2.09957 A26 2.10000 -0.00041 -0.00006 -0.00251 -0.00257 2.09743 A27 2.08349 0.00040 0.00007 0.00263 0.00270 2.08619 A28 2.09969 0.00000 0.00000 -0.00012 -0.00012 2.09957 A29 2.10000 -0.00041 -0.00006 -0.00251 -0.00257 2.09743 A30 2.08349 0.00040 0.00007 0.00263 0.00270 2.08619 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001617 0.000015 NO RMS Force 0.000340 0.000010 NO Maximum Displacement 0.004153 0.000060 NO RMS Displacement 0.001178 0.000040 NO Predicted change in Energy=-1.613382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432777 -0.708699 0.000000 2 6 0 -1.244827 -1.402782 0.000000 3 6 0 0.000000 -0.716223 0.000000 4 6 0 0.000000 0.716223 0.000000 5 6 0 -1.244827 1.402782 0.000000 6 6 0 -2.432777 0.708699 0.000000 7 1 0 1.241139 -2.489604 0.000000 8 1 0 -3.377623 -1.243914 0.000000 9 1 0 -1.241139 -2.489604 0.000000 10 6 0 1.244827 -1.402782 0.000000 11 6 0 1.244827 1.402782 0.000000 12 1 0 -1.241139 2.489604 0.000000 13 1 0 -3.377623 1.243914 0.000000 14 6 0 2.432777 0.708699 0.000000 15 6 0 2.432777 -0.708699 0.000000 16 1 0 1.241139 2.489604 0.000000 17 1 0 3.377623 1.243914 0.000000 18 1 0 3.377623 -1.243914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375855 0.000000 3 C 2.432789 1.421603 0.000000 4 C 2.819363 2.457596 1.432447 0.000000 5 C 2.422721 2.805564 2.457596 1.421603 0.000000 6 C 1.417398 2.422721 2.819363 2.432789 1.375855 7 H 4.082803 2.713154 2.164556 3.437696 4.618516 8 H 1.085905 2.138706 3.418596 3.905186 3.399092 9 H 2.142807 1.086828 2.164556 3.437696 3.892387 10 C 3.742529 2.489653 1.421603 2.457596 3.750942 11 C 4.240651 3.750942 2.457596 1.421603 2.489653 12 H 3.413084 3.892387 3.437696 2.164556 1.086828 13 H 2.169201 3.399092 3.905186 3.418596 2.138706 14 C 5.067804 4.240651 2.819363 2.432789 3.742529 15 C 4.865554 3.742529 2.432789 2.819363 4.240651 16 H 4.871016 4.618516 3.437696 2.164556 2.713154 17 H 6.129719 5.326542 3.905186 3.418596 4.625179 18 H 5.834999 4.625179 3.418596 3.905186 5.326542 6 7 8 9 10 6 C 0.000000 7 H 4.871016 0.000000 8 H 2.169201 4.783796 0.000000 9 H 3.413084 2.482278 2.473117 0.000000 10 C 4.240651 1.086828 4.625179 2.713154 0.000000 11 C 3.742529 3.892387 5.326542 4.618516 2.805564 12 H 2.142807 5.563651 4.301595 4.979207 4.618516 13 H 1.085905 5.939034 2.487828 4.301595 5.326542 14 C 4.865554 3.413084 6.129719 4.871016 2.422721 15 C 5.067804 2.142807 5.834999 4.082803 1.375855 16 H 4.082803 4.979207 5.939034 5.563651 3.892387 17 H 5.834999 4.301595 7.198795 5.939034 3.399092 18 H 6.129719 2.473117 6.755247 4.783796 2.138706 11 12 13 14 15 11 C 0.000000 12 H 2.713154 0.000000 13 H 4.625179 2.473117 0.000000 14 C 1.375855 4.082803 5.834999 0.000000 15 C 2.422721 4.871016 6.129719 1.417398 0.000000 16 H 1.086828 2.482278 4.783796 2.142807 3.413084 17 H 2.138706 4.783796 6.755247 1.085905 2.169201 18 H 3.399092 5.939034 7.198795 2.169201 1.085905 16 17 18 16 H 0.000000 17 H 2.473117 0.000000 18 H 4.301595 2.487828 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 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 2.432777 0.708699 2 6 0 0.000000 1.244827 1.402782 3 6 0 0.000000 0.000000 0.716223 4 6 0 0.000000 0.000000 -0.716223 5 6 0 0.000000 1.244827 -1.402782 6 6 0 0.000000 2.432777 -0.708699 7 1 0 0.000000 -1.241139 2.489604 8 1 0 0.000000 3.377623 1.243914 9 1 0 0.000000 1.241139 2.489604 10 6 0 0.000000 -1.244827 1.402782 11 6 0 0.000000 -1.244827 -1.402782 12 1 0 0.000000 1.241139 -2.489604 13 1 0 0.000000 3.377623 -1.243914 14 6 0 0.000000 -2.432777 -0.708699 15 6 0 0.000000 -2.432777 0.708699 16 1 0 0.000000 -1.241139 -2.489604 17 1 0 0.000000 -3.377623 -1.243914 18 1 0 0.000000 -3.377623 1.243914 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1177350 1.2306379 0.8823537 Standard basis: 6-31G(d,p) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 33 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of B1U symmetry. There are 33 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 33 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 33 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2812795438 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.44D-04 NBF= 38 11 13 33 11 38 33 13 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 13 33 11 38 33 13 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: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=186668108. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.905359821 A.U. after 9 cycles NFock= 9 Conv=0.63D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209112 0.000604301 0.000000000 2 6 0.000503460 0.000280837 0.000000000 3 6 0.000000000 -0.001011719 0.000000000 4 6 0.000000000 0.001011719 0.000000000 5 6 0.000503460 -0.000280837 0.000000000 6 6 -0.000209112 -0.000604301 0.000000000 7 1 0.000079983 -0.000123609 0.000000000 8 1 -0.000043531 -0.000164905 0.000000000 9 1 -0.000079983 -0.000123609 0.000000000 10 6 -0.000503460 0.000280837 0.000000000 11 6 -0.000503460 -0.000280837 0.000000000 12 1 -0.000079983 0.000123609 0.000000000 13 1 -0.000043531 0.000164905 0.000000000 14 6 0.000209112 -0.000604301 0.000000000 15 6 0.000209112 0.000604301 0.000000000 16 1 0.000079983 0.000123609 0.000000000 17 1 0.000043531 0.000164905 0.000000000 18 1 0.000043531 -0.000164905 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011719 RMS 0.000310770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526320 RMS 0.000129140 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.18D-05 DEPred=-1.61D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.2860D-02 Trust test= 1.35D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01812 0.01821 0.01822 0.01995 0.02007 Eigenvalues --- 0.02025 0.02048 0.02132 0.02132 0.02150 Eigenvalues --- 0.02150 0.02189 0.02221 0.02283 0.02303 Eigenvalues --- 0.12573 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16115 0.21612 0.22000 Eigenvalues --- 0.22000 0.22333 0.24272 0.24709 0.32905 Eigenvalues --- 0.33683 0.33683 0.33683 0.33696 0.33696 Eigenvalues --- 0.33696 0.33750 0.35112 0.39714 0.40118 Eigenvalues --- 0.40173 0.40991 0.42468 0.43269 0.48439 Eigenvalues --- 0.48656 0.49046 0.49845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.35731345D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55093 -0.55093 Iteration 1 RMS(Cart)= 0.00069223 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59999 0.00026 0.00055 0.00032 0.00087 2.60086 R2 2.67849 -0.00035 -0.00076 -0.00061 -0.00136 2.67713 R3 2.05206 0.00012 0.00002 0.00031 0.00033 2.05240 R4 2.68644 -0.00027 -0.00134 0.00029 -0.00105 2.68539 R5 2.05381 0.00012 0.00025 0.00014 0.00038 2.05419 R6 2.70693 0.00053 0.00233 0.00002 0.00234 2.70927 R7 2.68644 -0.00027 -0.00134 0.00029 -0.00105 2.68539 R8 2.68644 -0.00027 -0.00134 0.00029 -0.00105 2.68539 R9 2.68644 -0.00027 -0.00134 0.00029 -0.00105 2.68539 R10 2.59999 0.00026 0.00055 0.00032 0.00087 2.60086 R11 2.05381 0.00012 0.00025 0.00014 0.00038 2.05419 R12 2.05206 0.00012 0.00002 0.00031 0.00033 2.05240 R13 2.05381 0.00012 0.00025 0.00014 0.00038 2.05419 R14 2.59999 0.00026 0.00055 0.00032 0.00087 2.60086 R15 2.59999 0.00026 0.00055 0.00032 0.00087 2.60086 R16 2.05381 0.00012 0.00025 0.00014 0.00038 2.05419 R17 2.67849 -0.00035 -0.00076 -0.00061 -0.00136 2.67713 R18 2.05206 0.00012 0.00002 0.00031 0.00033 2.05240 R19 2.05206 0.00012 0.00002 0.00031 0.00033 2.05240 A1 2.09957 -0.00002 -0.00007 -0.00015 -0.00022 2.09935 A2 2.09743 -0.00012 -0.00142 0.00015 -0.00127 2.09616 A3 2.08619 0.00013 0.00149 0.00000 0.00149 2.08767 A4 2.10880 0.00011 0.00039 0.00041 0.00081 2.10961 A5 2.10296 -0.00014 -0.00070 -0.00055 -0.00125 2.10171 A6 2.07142 0.00003 0.00031 0.00014 0.00044 2.07186 A7 2.07481 -0.00009 -0.00033 -0.00026 -0.00059 2.07422 A8 2.13356 0.00018 0.00065 0.00053 0.00118 2.13474 A9 2.07481 -0.00009 -0.00033 -0.00026 -0.00059 2.07422 A10 2.07481 -0.00009 -0.00033 -0.00026 -0.00059 2.07422 A11 2.07481 -0.00009 -0.00033 -0.00026 -0.00059 2.07422 A12 2.13356 0.00018 0.00065 0.00053 0.00118 2.13474 A13 2.10880 0.00011 0.00039 0.00041 0.00081 2.10961 A14 2.07142 0.00003 0.00031 0.00014 0.00044 2.07186 A15 2.10296 -0.00014 -0.00070 -0.00055 -0.00125 2.10171 A16 2.09957 -0.00002 -0.00007 -0.00015 -0.00022 2.09935 A17 2.08619 0.00013 0.00149 0.00000 0.00149 2.08767 A18 2.09743 -0.00012 -0.00142 0.00015 -0.00127 2.09616 A19 2.07142 0.00003 0.00031 0.00014 0.00044 2.07186 A20 2.10880 0.00011 0.00039 0.00041 0.00081 2.10961 A21 2.10296 -0.00014 -0.00070 -0.00055 -0.00125 2.10171 A22 2.10880 0.00011 0.00039 0.00041 0.00081 2.10961 A23 2.07142 0.00003 0.00031 0.00014 0.00044 2.07186 A24 2.10296 -0.00014 -0.00070 -0.00055 -0.00125 2.10171 A25 2.09957 -0.00002 -0.00007 -0.00015 -0.00022 2.09935 A26 2.09743 -0.00012 -0.00142 0.00015 -0.00127 2.09616 A27 2.08619 0.00013 0.00149 0.00000 0.00149 2.08767 A28 2.09957 -0.00002 -0.00007 -0.00015 -0.00022 2.09935 A29 2.09743 -0.00012 -0.00142 0.00015 -0.00127 2.09616 A30 2.08619 0.00013 0.00149 0.00000 0.00149 2.08767 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000526 0.000015 NO RMS Force 0.000129 0.000010 NO Maximum Displacement 0.002136 0.000060 NO RMS Displacement 0.000692 0.000040 NO Predicted change in Energy=-3.852031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433244 -0.708338 0.000000 2 6 0 -1.244744 -1.402397 0.000000 3 6 0 0.000000 -0.716843 0.000000 4 6 0 0.000000 0.716843 0.000000 5 6 0 -1.244744 1.402397 0.000000 6 6 0 -2.433244 0.708338 0.000000 7 1 0 1.242180 -2.489425 0.000000 8 1 0 -3.377447 -1.245045 0.000000 9 1 0 -1.242180 -2.489425 0.000000 10 6 0 1.244744 -1.402397 0.000000 11 6 0 1.244744 1.402397 0.000000 12 1 0 -1.242180 2.489425 0.000000 13 1 0 -3.377447 1.245045 0.000000 14 6 0 2.433244 0.708338 0.000000 15 6 0 2.433244 -0.708338 0.000000 16 1 0 1.242180 2.489425 0.000000 17 1 0 3.377447 1.245045 0.000000 18 1 0 3.377447 -1.245045 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376318 0.000000 3 C 2.433258 1.421046 0.000000 4 C 2.819896 2.457757 1.433687 0.000000 5 C 2.422341 2.804795 2.457757 1.421046 0.000000 6 C 1.416676 2.422341 2.819896 2.433258 1.376318 7 H 4.084239 2.714114 2.164499 3.438483 4.618557 8 H 1.086082 2.138500 3.418500 3.905912 3.399613 9 H 2.142640 1.087031 2.164499 3.438483 3.891823 10 C 3.742901 2.489487 1.421046 2.457757 3.750256 11 C 4.240612 3.750256 2.457757 1.421046 2.489487 12 H 3.412378 3.891823 3.438483 2.164499 1.087031 13 H 2.169613 3.399613 3.905912 3.418500 2.138500 14 C 5.068498 4.240612 2.819896 2.433258 3.742901 15 C 4.866487 3.742901 2.433258 2.819896 4.240612 16 H 4.871799 4.618557 3.438483 2.164499 2.714114 17 H 6.130239 5.326687 3.905912 3.418500 4.624868 18 H 5.835424 4.624868 3.418500 3.905912 5.326687 6 7 8 9 10 6 C 0.000000 7 H 4.871799 0.000000 8 H 2.169613 4.784290 0.000000 9 H 3.412378 2.484359 2.471406 0.000000 10 C 4.240612 1.087031 4.624868 2.714114 0.000000 11 C 3.742901 3.891823 5.326687 4.618557 2.804795 12 H 2.142640 5.564260 4.301817 4.978851 4.618557 13 H 1.086082 5.940304 2.490089 4.301817 5.326687 14 C 4.866487 3.412378 6.130239 4.871799 2.422341 15 C 5.068498 2.142640 5.835424 4.084239 1.376318 16 H 4.084239 4.978851 5.940304 5.564260 3.891823 17 H 5.835424 4.301817 7.199245 5.940304 3.399613 18 H 6.130239 2.471406 6.754893 4.784290 2.138500 11 12 13 14 15 11 C 0.000000 12 H 2.714114 0.000000 13 H 4.624868 2.471406 0.000000 14 C 1.376318 4.084239 5.835424 0.000000 15 C 2.422341 4.871799 6.130239 1.416676 0.000000 16 H 1.087031 2.484359 4.784290 2.142640 3.412378 17 H 2.138500 4.784290 6.754893 1.086082 2.169613 18 H 3.399613 5.940304 7.199245 2.169613 1.086082 16 17 18 16 H 0.000000 17 H 2.471406 0.000000 18 H 4.301817 2.490089 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 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 2.433244 0.708338 2 6 0 0.000000 1.244744 1.402397 3 6 0 0.000000 0.000000 0.716843 4 6 0 0.000000 0.000000 -0.716843 5 6 0 0.000000 1.244744 -1.402397 6 6 0 0.000000 2.433244 -0.708338 7 1 0 0.000000 -1.242180 2.489425 8 1 0 0.000000 3.377447 1.245045 9 1 0 0.000000 1.242180 2.489425 10 6 0 0.000000 -1.244744 1.402397 11 6 0 0.000000 -1.244744 -1.402397 12 1 0 0.000000 1.242180 -2.489425 13 1 0 0.000000 3.377447 -1.245045 14 6 0 0.000000 -2.433244 -0.708338 15 6 0 0.000000 -2.433244 0.708338 16 1 0 0.000000 -1.242180 -2.489425 17 1 0 0.000000 -3.377447 -1.245045 18 1 0 0.000000 -3.377447 1.245045 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1186447 1.2303244 0.8822653 Standard basis: 6-31G(d,p) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 33 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of B1U symmetry. There are 33 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 33 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 33 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2714695377 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.44D-04 NBF= 38 11 13 33 11 38 33 13 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 13 33 11 38 33 13 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: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=186668108. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.905363592 A.U. after 9 cycles NFock= 9 Conv=0.40D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016988 -0.000013235 0.000000000 2 6 0.000009061 -0.000025186 0.000000000 3 6 0.000000000 0.000032444 0.000000000 4 6 0.000000000 -0.000032444 0.000000000 5 6 0.000009061 0.000025186 0.000000000 6 6 0.000016988 0.000013235 0.000000000 7 1 0.000007387 -0.000002421 0.000000000 8 1 0.000008001 -0.000001680 0.000000000 9 1 -0.000007387 -0.000002421 0.000000000 10 6 -0.000009061 -0.000025186 0.000000000 11 6 -0.000009061 0.000025186 0.000000000 12 1 -0.000007387 0.000002421 0.000000000 13 1 0.000008001 0.000001680 0.000000000 14 6 -0.000016988 0.000013235 0.000000000 15 6 -0.000016988 -0.000013235 0.000000000 16 1 0.000007387 0.000002421 0.000000000 17 1 -0.000008001 0.000001680 0.000000000 18 1 -0.000008001 -0.000001680 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032444 RMS 0.000011655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025483 RMS 0.000010378 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.77D-06 DEPred=-3.85D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-03 DXNew= 5.0454D-01 2.0583D-02 Trust test= 9.79D-01 RLast= 6.86D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01812 0.01821 0.01822 0.01995 0.02007 Eigenvalues --- 0.02025 0.02048 0.02132 0.02132 0.02149 Eigenvalues --- 0.02149 0.02190 0.02221 0.02283 0.02303 Eigenvalues --- 0.12338 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16110 0.22000 0.22000 Eigenvalues --- 0.22333 0.22472 0.24271 0.24708 0.32619 Eigenvalues --- 0.33683 0.33683 0.33683 0.33696 0.33696 Eigenvalues --- 0.33696 0.33786 0.34430 0.39711 0.40124 Eigenvalues --- 0.40172 0.40993 0.42468 0.43050 0.48438 Eigenvalues --- 0.48656 0.49455 0.49845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.89226522D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88763 0.17560 -0.06323 Iteration 1 RMS(Cart)= 0.00006325 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60086 -0.00002 -0.00003 0.00000 -0.00003 2.60083 R2 2.67713 0.00002 0.00007 -0.00002 0.00005 2.67718 R3 2.05240 -0.00001 -0.00003 0.00002 -0.00001 2.05238 R4 2.68539 -0.00001 -0.00004 0.00002 -0.00002 2.68537 R5 2.05419 0.00000 -0.00001 0.00002 0.00001 2.05420 R6 2.70927 0.00001 0.00000 0.00000 0.00000 2.70928 R7 2.68539 -0.00001 -0.00004 0.00002 -0.00002 2.68537 R8 2.68539 -0.00001 -0.00004 0.00002 -0.00002 2.68537 R9 2.68539 -0.00001 -0.00004 0.00002 -0.00002 2.68537 R10 2.60086 -0.00002 -0.00003 0.00000 -0.00003 2.60083 R11 2.05419 0.00000 -0.00001 0.00002 0.00001 2.05420 R12 2.05240 -0.00001 -0.00003 0.00002 -0.00001 2.05238 R13 2.05419 0.00000 -0.00001 0.00002 0.00001 2.05420 R14 2.60086 -0.00002 -0.00003 0.00000 -0.00003 2.60083 R15 2.60086 -0.00002 -0.00003 0.00000 -0.00003 2.60083 R16 2.05419 0.00000 -0.00001 0.00002 0.00001 2.05420 R17 2.67713 0.00002 0.00007 -0.00002 0.00005 2.67718 R18 2.05240 -0.00001 -0.00003 0.00002 -0.00001 2.05238 R19 2.05240 -0.00001 -0.00003 0.00002 -0.00001 2.05238 A1 2.09935 0.00001 0.00002 0.00003 0.00004 2.09940 A2 2.09616 -0.00001 -0.00002 -0.00002 -0.00004 2.09612 A3 2.08767 0.00000 0.00000 -0.00001 0.00000 2.08767 A4 2.10961 -0.00002 -0.00005 -0.00005 -0.00009 2.10952 A5 2.10171 0.00000 0.00006 -0.00005 0.00001 2.10172 A6 2.07186 0.00002 -0.00001 0.00010 0.00009 2.07195 A7 2.07422 0.00001 0.00003 0.00002 0.00005 2.07427 A8 2.13474 -0.00003 -0.00006 -0.00004 -0.00010 2.13464 A9 2.07422 0.00001 0.00003 0.00002 0.00005 2.07427 A10 2.07422 0.00001 0.00003 0.00002 0.00005 2.07427 A11 2.07422 0.00001 0.00003 0.00002 0.00005 2.07427 A12 2.13474 -0.00003 -0.00006 -0.00004 -0.00010 2.13464 A13 2.10961 -0.00002 -0.00005 -0.00005 -0.00009 2.10952 A14 2.07186 0.00002 -0.00001 0.00010 0.00009 2.07195 A15 2.10171 0.00000 0.00006 -0.00005 0.00001 2.10172 A16 2.09935 0.00001 0.00002 0.00003 0.00004 2.09940 A17 2.08767 0.00000 0.00000 -0.00001 0.00000 2.08767 A18 2.09616 -0.00001 -0.00002 -0.00002 -0.00004 2.09612 A19 2.07186 0.00002 -0.00001 0.00010 0.00009 2.07195 A20 2.10961 -0.00002 -0.00005 -0.00005 -0.00009 2.10952 A21 2.10171 0.00000 0.00006 -0.00005 0.00001 2.10172 A22 2.10961 -0.00002 -0.00005 -0.00005 -0.00009 2.10952 A23 2.07186 0.00002 -0.00001 0.00010 0.00009 2.07195 A24 2.10171 0.00000 0.00006 -0.00005 0.00001 2.10172 A25 2.09935 0.00001 0.00002 0.00003 0.00004 2.09940 A26 2.09616 -0.00001 -0.00002 -0.00002 -0.00004 2.09612 A27 2.08767 0.00000 0.00000 -0.00001 0.00000 2.08767 A28 2.09935 0.00001 0.00002 0.00003 0.00004 2.09940 A29 2.09616 -0.00001 -0.00002 -0.00002 -0.00004 2.09612 A30 2.08767 0.00000 0.00000 -0.00001 0.00000 2.08767 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000180 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-1.821127D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433154 -0.708351 0.000000 2 6 0 -1.244701 -1.402454 0.000000 3 6 0 0.000000 -0.716843 0.000000 4 6 0 0.000000 0.716843 0.000000 5 6 0 -1.244701 1.402454 0.000000 6 6 0 -2.433154 0.708351 0.000000 7 1 0 1.242177 -2.489486 0.000000 8 1 0 -3.377351 -1.245052 0.000000 9 1 0 -1.242177 -2.489486 0.000000 10 6 0 1.244701 -1.402454 0.000000 11 6 0 1.244701 1.402454 0.000000 12 1 0 -1.242177 2.489486 0.000000 13 1 0 -3.377351 1.245052 0.000000 14 6 0 2.433154 0.708351 0.000000 15 6 0 2.433154 -0.708351 0.000000 16 1 0 1.242177 2.489486 0.000000 17 1 0 3.377351 1.245052 0.000000 18 1 0 3.377351 -1.245052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376299 0.000000 3 C 2.433169 1.421036 0.000000 4 C 2.819826 2.457784 1.433687 0.000000 5 C 2.422379 2.804909 2.457784 1.421036 0.000000 6 C 1.416702 2.422379 2.819826 2.433169 1.376299 7 H 4.084177 2.714074 2.164547 3.438539 4.618632 8 H 1.086074 2.138451 3.418407 3.905834 3.399631 9 H 2.142631 1.087034 2.164547 3.438539 3.891941 10 C 3.742779 2.489402 1.421036 2.457784 3.750285 11 C 4.240533 3.750285 2.457784 1.421036 2.489402 12 H 3.412416 3.891941 3.438539 2.164547 1.087034 13 H 2.169630 3.399631 3.905834 3.418407 2.138451 14 C 5.068333 4.240533 2.819826 2.433169 3.742779 15 C 4.866308 3.742779 2.433169 2.819826 4.240533 16 H 4.871778 4.618632 3.438539 2.164547 2.714074 17 H 6.130070 5.326599 3.905834 3.418407 4.624732 18 H 5.835240 4.624732 3.418407 3.905834 5.326599 6 7 8 9 10 6 C 0.000000 7 H 4.871778 0.000000 8 H 2.169630 4.784209 0.000000 9 H 3.412416 2.484354 2.471352 0.000000 10 C 4.240533 1.087034 4.624732 2.714074 0.000000 11 C 3.742779 3.891941 5.326599 4.618632 2.804909 12 H 2.142631 5.564366 4.301830 4.978971 4.618632 13 H 1.086074 5.940271 2.490105 4.301830 5.326599 14 C 4.866308 3.412416 6.130070 4.871778 2.422379 15 C 5.068333 2.142631 5.835240 4.084177 1.376299 16 H 4.084177 4.978971 5.940271 5.564366 3.891941 17 H 5.835240 4.301830 7.199071 5.940271 3.399631 18 H 6.130070 2.471352 6.754702 4.784209 2.138451 11 12 13 14 15 11 C 0.000000 12 H 2.714074 0.000000 13 H 4.624732 2.471352 0.000000 14 C 1.376299 4.084177 5.835240 0.000000 15 C 2.422379 4.871778 6.130070 1.416702 0.000000 16 H 1.087034 2.484354 4.784209 2.142631 3.412416 17 H 2.138451 4.784209 6.754702 1.086074 2.169630 18 H 3.399631 5.940271 7.199071 2.169630 1.086074 16 17 18 16 H 0.000000 17 H 2.471352 0.000000 18 H 4.301830 2.490105 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 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 2.433154 0.708351 2 6 0 0.000000 1.244701 1.402454 3 6 0 0.000000 0.000000 0.716843 4 6 0 0.000000 0.000000 -0.716843 5 6 0 0.000000 1.244701 -1.402454 6 6 0 0.000000 2.433154 -0.708351 7 1 0 0.000000 -1.242177 2.489486 8 1 0 0.000000 3.377351 1.245052 9 1 0 0.000000 1.242177 2.489486 10 6 0 0.000000 -1.244701 1.402454 11 6 0 0.000000 -1.244701 -1.402454 12 1 0 0.000000 1.242177 -2.489486 13 1 0 0.000000 3.377351 -1.245052 14 6 0 0.000000 -2.433154 -0.708351 15 6 0 0.000000 -2.433154 0.708351 16 1 0 0.000000 -1.242177 -2.489486 17 1 0 0.000000 -3.377351 -1.245052 18 1 0 0.000000 -3.377351 1.245052 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1184547 1.2304102 0.8822942 Standard basis: 6-31G(d,p) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 33 symmetry adapted cartesian basis functions of B3G symmetry. There are 11 symmetry adapted cartesian basis functions of AU symmetry. There are 38 symmetry adapted cartesian basis functions of B1U symmetry. There are 33 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 13 symmetry adapted basis functions of B2G symmetry. There are 33 symmetry adapted basis functions of B3G symmetry. There are 11 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of B1U symmetry. There are 33 symmetry adapted basis functions of B2U symmetry. There are 13 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2748276412 Hartrees. NAtoms= 18 NActive= 18 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T EigKep= 2.44D-04 NBF= 38 11 13 33 11 38 33 13 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 13 33 11 38 33 13 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: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=186668108. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.905363609 A.U. after 7 cycles NFock= 7 Conv=0.55D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002270 0.000004188 0.000000000 2 6 0.000003982 -0.000005111 0.000000000 3 6 0.000000000 0.000010574 0.000000000 4 6 0.000000000 -0.000010574 0.000000000 5 6 0.000003982 0.000005111 0.000000000 6 6 -0.000002270 -0.000004188 0.000000000 7 1 0.000002077 0.000001950 0.000000000 8 1 -0.000000355 0.000000049 0.000000000 9 1 -0.000002077 0.000001950 0.000000000 10 6 -0.000003982 -0.000005111 0.000000000 11 6 -0.000003982 0.000005111 0.000000000 12 1 -0.000002077 -0.000001950 0.000000000 13 1 -0.000000355 -0.000000049 0.000000000 14 6 0.000002270 -0.000004188 0.000000000 15 6 0.000002270 0.000004188 0.000000000 16 1 0.000002077 -0.000001950 0.000000000 17 1 0.000000355 -0.000000049 0.000000000 18 1 0.000000355 0.000000049 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010574 RMS 0.000003089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005780 RMS 0.000001298 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.69D-08 DEPred=-1.82D-08 R= 9.27D-01 Trust test= 9.27D-01 RLast= 3.50D-04 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01812 0.01821 0.01822 0.01995 0.02007 Eigenvalues --- 0.02025 0.02048 0.02132 0.02132 0.02149 Eigenvalues --- 0.02149 0.02190 0.02221 0.02283 0.02303 Eigenvalues --- 0.12373 0.15639 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22333 0.22453 0.24271 0.24708 0.32876 Eigenvalues --- 0.33683 0.33683 0.33683 0.33696 0.33696 Eigenvalues --- 0.33696 0.33976 0.34478 0.39712 0.40169 Eigenvalues --- 0.40172 0.40993 0.42468 0.44402 0.48438 Eigenvalues --- 0.48656 0.49845 0.53251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11337 -0.09410 -0.03097 0.01170 Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60083 0.00000 0.00000 0.00000 0.00001 2.60083 R2 2.67718 0.00000 0.00000 0.00000 -0.00001 2.67717 R3 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R4 2.68537 0.00000 0.00001 0.00000 0.00000 2.68537 R5 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R6 2.70928 -0.00001 0.00000 -0.00001 -0.00001 2.70926 R7 2.68537 0.00000 0.00001 0.00000 0.00000 2.68537 R8 2.68537 0.00000 0.00001 0.00000 0.00000 2.68537 R9 2.68537 0.00000 0.00001 0.00000 0.00000 2.68537 R10 2.60083 0.00000 0.00000 0.00000 0.00001 2.60083 R11 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R12 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R13 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R14 2.60083 0.00000 0.00000 0.00000 0.00001 2.60083 R15 2.60083 0.00000 0.00000 0.00000 0.00001 2.60083 R16 2.05420 0.00000 0.00000 -0.00001 -0.00001 2.05419 R17 2.67718 0.00000 0.00000 0.00000 -0.00001 2.67717 R18 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 A1 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A2 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A3 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A4 2.10952 0.00000 0.00000 0.00000 0.00000 2.10951 A5 2.10172 0.00000 -0.00001 -0.00001 -0.00001 2.10171 A6 2.07195 0.00000 0.00001 0.00001 0.00002 2.07197 A7 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A8 2.13464 0.00000 0.00000 0.00000 -0.00001 2.13464 A9 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A10 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A11 2.07427 0.00000 0.00000 0.00000 0.00000 2.07427 A12 2.13464 0.00000 0.00000 0.00000 -0.00001 2.13464 A13 2.10952 0.00000 0.00000 0.00000 0.00000 2.10951 A14 2.07195 0.00000 0.00001 0.00001 0.00002 2.07197 A15 2.10172 0.00000 -0.00001 -0.00001 -0.00001 2.10171 A16 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A17 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A18 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A19 2.07195 0.00000 0.00001 0.00001 0.00002 2.07197 A20 2.10952 0.00000 0.00000 0.00000 0.00000 2.10951 A21 2.10172 0.00000 -0.00001 -0.00001 -0.00001 2.10171 A22 2.10952 0.00000 0.00000 0.00000 0.00000 2.10951 A23 2.07195 0.00000 0.00001 0.00001 0.00002 2.07197 A24 2.10172 0.00000 -0.00001 -0.00001 -0.00001 2.10171 A25 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A26 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A27 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A28 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A29 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A30 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-2.569378D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3763 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4167 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.421 -DE/DX = 0.0 ! ! R5 R(2,9) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4337 -DE/DX = 0.0 ! ! R7 R(3,10) 1.421 -DE/DX = 0.0 ! ! R8 R(4,5) 1.421 -DE/DX = 0.0 ! ! R9 R(4,11) 1.421 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3763 -DE/DX = 0.0 ! ! R11 R(5,12) 1.087 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0861 -DE/DX = 0.0 ! ! R13 R(7,10) 1.087 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3763 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3763 -DE/DX = 0.0 ! ! R16 R(11,16) 1.087 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4167 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0861 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2866 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0986 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.6148 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8664 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4196 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.714 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.847 -DE/DX = 0.0 ! ! A8 A(2,3,10) 122.306 -DE/DX = 0.0 ! ! A9 A(4,3,10) 118.847 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.847 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.847 -DE/DX = 0.0 ! ! A12 A(5,4,11) 122.306 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8664 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.714 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.4196 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2866 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.6148 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0986 -DE/DX = 0.0 ! ! A19 A(3,10,7) 118.714 -DE/DX = 0.0 ! ! A20 A(3,10,15) 120.8664 -DE/DX = 0.0 ! ! A21 A(7,10,15) 120.4196 -DE/DX = 0.0 ! ! A22 A(4,11,14) 120.8664 -DE/DX = 0.0 ! ! A23 A(4,11,16) 118.714 -DE/DX = 0.0 ! ! A24 A(14,11,16) 120.4196 -DE/DX = 0.0 ! ! A25 A(11,14,15) 120.2866 -DE/DX = 0.0 ! ! A26 A(11,14,17) 120.0986 -DE/DX = 0.0 ! ! A27 A(15,14,17) 119.6148 -DE/DX = 0.0 ! ! A28 A(10,15,14) 120.2866 -DE/DX = 0.0 ! ! A29 A(10,15,18) 120.0986 -DE/DX = 0.0 ! ! A30 A(14,15,18) 119.6148 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 180.0 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 180.0 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 180.0 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 180.0 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0 -DE/DX = 0.0 ! ! D33 D(3,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(3,10,15,18) 180.0 -DE/DX = 0.0 ! ! D35 D(7,10,15,14) 180.0 -DE/DX = 0.0 ! ! D36 D(7,10,15,18) 0.0 -DE/DX = 0.0 ! ! D37 D(4,11,14,15) 0.0 -DE/DX = 0.0 ! ! D38 D(4,11,14,17) 180.0 -DE/DX = 0.0 ! ! D39 D(16,11,14,15) 180.0 -DE/DX = 0.0 ! ! D40 D(16,11,14,17) 0.0 -DE/DX = 0.0 ! ! D41 D(11,14,15,10) 0.0 -DE/DX = 0.0 ! ! D42 D(11,14,15,18) 180.0 -DE/DX = 0.0 ! ! D43 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D44 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433154 -0.708351 0.000000 2 6 0 -1.244701 -1.402454 0.000000 3 6 0 0.000000 -0.716843 0.000000 4 6 0 0.000000 0.716843 0.000000 5 6 0 -1.244701 1.402454 0.000000 6 6 0 -2.433154 0.708351 0.000000 7 1 0 1.242177 -2.489486 0.000000 8 1 0 -3.377351 -1.245052 0.000000 9 1 0 -1.242177 -2.489486 0.000000 10 6 0 1.244701 -1.402454 0.000000 11 6 0 1.244701 1.402454 0.000000 12 1 0 -1.242177 2.489486 0.000000 13 1 0 -3.377351 1.245052 0.000000 14 6 0 2.433154 0.708351 0.000000 15 6 0 2.433154 -0.708351 0.000000 16 1 0 1.242177 2.489486 0.000000 17 1 0 3.377351 1.245052 0.000000 18 1 0 3.377351 -1.245052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376299 0.000000 3 C 2.433169 1.421036 0.000000 4 C 2.819826 2.457784 1.433687 0.000000 5 C 2.422379 2.804909 2.457784 1.421036 0.000000 6 C 1.416702 2.422379 2.819826 2.433169 1.376299 7 H 4.084177 2.714074 2.164547 3.438539 4.618632 8 H 1.086074 2.138451 3.418407 3.905834 3.399631 9 H 2.142631 1.087034 2.164547 3.438539 3.891941 10 C 3.742779 2.489402 1.421036 2.457784 3.750285 11 C 4.240533 3.750285 2.457784 1.421036 2.489402 12 H 3.412416 3.891941 3.438539 2.164547 1.087034 13 H 2.169630 3.399631 3.905834 3.418407 2.138451 14 C 5.068333 4.240533 2.819826 2.433169 3.742779 15 C 4.866308 3.742779 2.433169 2.819826 4.240533 16 H 4.871778 4.618632 3.438539 2.164547 2.714074 17 H 6.130070 5.326599 3.905834 3.418407 4.624732 18 H 5.835240 4.624732 3.418407 3.905834 5.326599 6 7 8 9 10 6 C 0.000000 7 H 4.871778 0.000000 8 H 2.169630 4.784209 0.000000 9 H 3.412416 2.484354 2.471352 0.000000 10 C 4.240533 1.087034 4.624732 2.714074 0.000000 11 C 3.742779 3.891941 5.326599 4.618632 2.804909 12 H 2.142631 5.564366 4.301830 4.978971 4.618632 13 H 1.086074 5.940271 2.490105 4.301830 5.326599 14 C 4.866308 3.412416 6.130070 4.871778 2.422379 15 C 5.068333 2.142631 5.835240 4.084177 1.376299 16 H 4.084177 4.978971 5.940271 5.564366 3.891941 17 H 5.835240 4.301830 7.199071 5.940271 3.399631 18 H 6.130070 2.471352 6.754702 4.784209 2.138451 11 12 13 14 15 11 C 0.000000 12 H 2.714074 0.000000 13 H 4.624732 2.471352 0.000000 14 C 1.376299 4.084177 5.835240 0.000000 15 C 2.422379 4.871778 6.130070 1.416702 0.000000 16 H 1.087034 2.484354 4.784209 2.142631 3.412416 17 H 2.138451 4.784209 6.754702 1.086074 2.169630 18 H 3.399631 5.940271 7.199071 2.169630 1.086074 16 17 18 16 H 0.000000 17 H 2.471352 0.000000 18 H 4.301830 2.490105 0.000000 Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 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 2.433154 0.708351 2 6 0 0.000000 1.244701 1.402454 3 6 0 0.000000 0.000000 0.716843 4 6 0 0.000000 0.000000 -0.716843 5 6 0 0.000000 1.244701 -1.402454 6 6 0 0.000000 2.433154 -0.708351 7 1 0 0.000000 -1.242177 2.489486 8 1 0 0.000000 3.377351 1.245052 9 1 0 0.000000 1.242177 2.489486 10 6 0 0.000000 -1.244701 1.402454 11 6 0 0.000000 -1.244701 -1.402454 12 1 0 0.000000 1.242177 -2.489486 13 1 0 0.000000 3.377351 -1.245052 14 6 0 0.000000 -2.433154 -0.708351 15 6 0 0.000000 -2.433154 0.708351 16 1 0 0.000000 -1.242177 -2.489486 17 1 0 0.000000 -3.377351 -1.245052 18 1 0 0.000000 -3.377351 1.245052 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1184547 1.2304102 0.8822942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (AG) (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (AG) (B2G) (B3G) (B2U) (B1U) (B3U) (B3G) (B2U) (AG) (AU) (AG) (B1U) (B2G) (B1G) (B3U) (AU) (AG) (B1U) (B1U) (B3G) (B2G) (B2U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (B1G) (AU) (B3U) (B1G) (B2G) (AU) (AG) (B3U) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B2G) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (B3G) (B1U) (AG) (B1U) (B2G) (AU) (B1G) (B2U) (B3G) (AG) (B1U) (AU) (B2G) (B3G) (B3U) (B1G) (B2U) (AG) (B3U) (B1G) (B3G) (B2U) (B2G) (B1U) (AG) (AU) (B1U) (B2U) (B3U) (B3G) (AU) (AG) (B1G) (B1U) (B3G) (B2G) (B2U) (B1U) (B2G) (AU) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19586 -10.19544 -10.18976 -10.18976 -10.18940 Alpha occ. eigenvalues -- -10.18939 -10.18882 -10.18880 -10.18872 -10.18871 Alpha occ. eigenvalues -- -0.86882 -0.81636 -0.76919 -0.73659 -0.71513 Alpha occ. eigenvalues -- -0.62178 -0.60730 -0.59199 -0.51033 -0.50748 Alpha occ. eigenvalues -- -0.48923 -0.44508 -0.43613 -0.41404 -0.41178 Alpha occ. eigenvalues -- -0.39738 -0.38581 -0.36590 -0.33519 -0.32738 Alpha occ. eigenvalues -- -0.32350 -0.28161 -0.24065 -0.21324 Alpha virt. eigenvalues -- -0.03599 -0.00604 0.03497 0.09535 0.10155 Alpha virt. eigenvalues -- 0.11332 0.12205 0.16634 0.16802 0.17462 Alpha virt. eigenvalues -- 0.18282 0.20227 0.20631 0.24526 0.28297 Alpha virt. eigenvalues -- 0.30793 0.31006 0.32416 0.32756 0.35989 Alpha virt. eigenvalues -- 0.46870 0.49388 0.51363 0.52141 0.52539 Alpha virt. eigenvalues -- 0.52628 0.54807 0.56232 0.57057 0.58283 Alpha virt. eigenvalues -- 0.59058 0.60807 0.61156 0.61160 0.61490 Alpha virt. eigenvalues -- 0.61723 0.62645 0.62747 0.63455 0.67354 Alpha virt. eigenvalues -- 0.69046 0.69130 0.75536 0.80871 0.81009 Alpha virt. eigenvalues -- 0.81796 0.82081 0.83032 0.83486 0.84247 Alpha virt. eigenvalues -- 0.88124 0.88565 0.92392 0.93835 0.94360 Alpha virt. eigenvalues -- 0.98395 0.99261 1.04989 1.05636 1.06120 Alpha virt. eigenvalues -- 1.08191 1.15367 1.18525 1.18866 1.24268 Alpha virt. eigenvalues -- 1.24633 1.27591 1.31384 1.33441 1.35823 Alpha virt. eigenvalues -- 1.35911 1.40950 1.40972 1.41943 1.43934 Alpha virt. eigenvalues -- 1.44422 1.45633 1.48677 1.53005 1.72219 Alpha virt. eigenvalues -- 1.75101 1.75208 1.81916 1.84513 1.86544 Alpha virt. eigenvalues -- 1.87797 1.88278 1.88627 1.90845 1.91961 Alpha virt. eigenvalues -- 1.91961 1.96551 1.98390 1.99336 2.00142 Alpha virt. eigenvalues -- 2.03235 2.03445 2.05571 2.09451 2.17424 Alpha virt. eigenvalues -- 2.22575 2.25755 2.28494 2.29008 2.30488 Alpha virt. eigenvalues -- 2.32117 2.33402 2.37856 2.39452 2.41190 Alpha virt. eigenvalues -- 2.41263 2.42216 2.44733 2.46041 2.46861 Alpha virt. eigenvalues -- 2.50202 2.53527 2.56027 2.56850 2.59986 Alpha virt. eigenvalues -- 2.60621 2.61006 2.62497 2.62869 2.63573 Alpha virt. eigenvalues -- 2.70863 2.73506 2.73882 2.75808 2.81684 Alpha virt. eigenvalues -- 2.85037 2.97528 3.02960 3.08403 3.16287 Alpha virt. eigenvalues -- 3.17970 3.23859 3.24227 3.25508 3.27478 Alpha virt. eigenvalues -- 3.36099 3.41804 3.47836 3.48095 3.80302 Alpha virt. eigenvalues -- 3.90188 4.10616 4.13748 4.14982 4.15526 Alpha virt. eigenvalues -- 4.19434 4.34768 4.41301 4.50140 4.64319 Alpha virt. eigenvalues -- 4.92025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855633 0.519078 -0.010419 -0.037745 -0.025088 0.496189 2 C 0.519078 5.021525 0.450844 -0.033163 -0.065912 -0.025088 3 C -0.010419 0.450844 4.725838 0.495766 -0.033163 -0.037745 4 C -0.037745 -0.033163 0.495766 4.725838 0.450844 -0.010419 5 C -0.025088 -0.065912 -0.033163 0.450844 5.021525 0.519078 6 C 0.496189 -0.025088 -0.037745 -0.010419 0.519078 4.855633 7 H 0.000162 -0.008852 -0.040090 0.004687 -0.000196 0.000016 8 H 0.365691 -0.034973 0.003005 0.001035 0.004289 -0.040317 9 H -0.043592 0.363726 -0.040090 0.004687 0.000592 0.004522 10 C 0.007912 -0.083703 0.450844 -0.033163 0.013502 -0.000490 11 C -0.000490 0.013502 -0.033163 0.450844 -0.083703 0.007912 12 H 0.004522 0.000592 0.004687 -0.040090 0.363726 -0.043592 13 H -0.040317 0.004289 0.001035 0.003005 -0.034973 0.365691 14 C 0.000055 -0.000490 -0.037745 -0.010419 0.007912 -0.000375 15 C -0.000375 0.007912 -0.010419 -0.037745 -0.000490 0.000055 16 H 0.000016 -0.000196 0.004687 -0.040090 -0.008852 0.000162 17 H 0.000000 0.000010 0.001035 0.003005 -0.000198 0.000003 18 H 0.000003 -0.000198 0.003005 0.001035 0.000010 0.000000 7 8 9 10 11 12 1 C 0.000162 0.365691 -0.043592 0.007912 -0.000490 0.004522 2 C -0.008852 -0.034973 0.363726 -0.083703 0.013502 0.000592 3 C -0.040090 0.003005 -0.040090 0.450844 -0.033163 0.004687 4 C 0.004687 0.001035 0.004687 -0.033163 0.450844 -0.040090 5 C -0.000196 0.004289 0.000592 0.013502 -0.083703 0.363726 6 C 0.000016 -0.040317 0.004522 -0.000490 0.007912 -0.043592 7 H 0.635306 -0.000011 0.006205 0.363726 0.000592 0.000003 8 H -0.000011 0.627785 -0.006045 -0.000198 0.000010 -0.000195 9 H 0.006205 -0.006045 0.635306 -0.008852 -0.000196 0.000020 10 C 0.363726 -0.000198 -0.008852 5.021525 -0.065912 -0.000196 11 C 0.000592 0.000010 -0.000196 -0.065912 5.021525 -0.008852 12 H 0.000003 -0.000195 0.000020 -0.000196 -0.008852 0.635306 13 H 0.000000 -0.005428 -0.000195 0.000010 -0.000198 -0.006045 14 C 0.004522 0.000000 0.000016 -0.025088 0.519078 0.000162 15 C -0.043592 0.000003 0.000162 0.519078 -0.025088 0.000016 16 H 0.000020 0.000000 0.000003 0.000592 0.363726 0.006205 17 H -0.000195 0.000000 0.000000 0.004289 -0.034973 -0.000011 18 H -0.006045 0.000000 -0.000011 -0.034973 0.004289 0.000000 13 14 15 16 17 18 1 C -0.040317 0.000055 -0.000375 0.000016 0.000000 0.000003 2 C 0.004289 -0.000490 0.007912 -0.000196 0.000010 -0.000198 3 C 0.001035 -0.037745 -0.010419 0.004687 0.001035 0.003005 4 C 0.003005 -0.010419 -0.037745 -0.040090 0.003005 0.001035 5 C -0.034973 0.007912 -0.000490 -0.008852 -0.000198 0.000010 6 C 0.365691 -0.000375 0.000055 0.000162 0.000003 0.000000 7 H 0.000000 0.004522 -0.043592 0.000020 -0.000195 -0.006045 8 H -0.005428 0.000000 0.000003 0.000000 0.000000 0.000000 9 H -0.000195 0.000016 0.000162 0.000003 0.000000 -0.000011 10 C 0.000010 -0.025088 0.519078 0.000592 0.004289 -0.034973 11 C -0.000198 0.519078 -0.025088 0.363726 -0.034973 0.004289 12 H -0.006045 0.000162 0.000016 0.006205 -0.000011 0.000000 13 H 0.627785 0.000003 0.000000 -0.000011 0.000000 0.000000 14 C 0.000003 4.855633 0.496189 -0.043592 0.365691 -0.040317 15 C 0.000000 0.496189 4.855633 0.004522 -0.040317 0.365691 16 H -0.000011 -0.043592 0.004522 0.635306 -0.006045 -0.000195 17 H 0.000000 0.365691 -0.040317 -0.006045 0.627785 -0.005428 18 H 0.000000 -0.040317 0.365691 -0.000195 -0.005428 0.627785 Mulliken charges: 1 1 C -0.091235 2 C -0.128901 3 C 0.102089 4 C 0.102089 5 C -0.128901 6 C -0.091235 7 H 0.083742 8 H 0.085350 9 H 0.083742 10 C -0.128901 11 C -0.128901 12 H 0.083742 13 H 0.085350 14 C -0.091235 15 C -0.091235 16 H 0.083742 17 H 0.085350 18 H 0.085350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005886 2 C -0.045159 3 C 0.102089 4 C 0.102089 5 C -0.045159 6 C -0.005886 10 C -0.045159 11 C -0.045159 14 C -0.005886 15 C -0.005886 Electronic spatial extent (au): = 1291.3755 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= -62.1045 YY= -50.8090 ZZ= -51.1206 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4265 YY= 3.8690 ZZ= 3.5574 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= -64.3587 YYYY= -1080.9482 ZZZZ= -480.7929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -230.3663 XXZZ= -106.9954 YYZZ= -264.6960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.572748276412D+02 E-N=-1.807738097607D+03 KE= 3.821189449876D+02 Symmetry AG KE= 1.121213926553D+02 Symmetry B1G KE= 1.983790859041D+00 Symmetry B2G KE= 2.157794092958D+00 Symmetry B3G KE= 7.535169358584D+01 Symmetry AU KE= 2.365935232576D+00 Symmetry B1U KE= 1.067020130029D+02 Symmetry B2U KE= 7.732684848349D+01 Symmetry B3U KE= 4.109477075445D+00 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\6-31G(d,p)\C10H8\SCAN-USER-1\15-Dec-2 014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\Naphthalene Optimisation\\0,1\C,-2.4331540691,-0 .7083509483,0.\C,-1.2447009906,-1.4024543681,0.\C,0.,-0.7168434732,0.\ C,0.,0.7168434732,0.\C,-1.2447009906,1.4024543681,0.\C,-2.4331540691,0 .7083509483,0.\H,1.2421772311,-2.4894855493,0.\H,-3.3773512453,-1.2450 522665,0.\H,-1.2421772311,-2.4894855493,0.\C,1.2447009906,-1.402454368 1,0.\C,1.2447009906,1.4024543681,0.\H,-1.2421772311,2.4894855493,0.\H, -3.3773512453,1.2450522665,0.\C,2.4331540691,0.7083509483,0.\C,2.43315 40691,-0.7083509483,0.\H,1.2421772311,2.4894855493,0.\H,3.3773512453,1 .2450522665,0.\H,3.3773512453,-1.2450522665,0.\\Version=ES64L-G09RevD. 01\State=1-AG\HF=-385.9053636\RMSD=5.494e-10\RMSF=3.089e-06\Dipole=0., 0.,0.\Quadrupole=2.8765318,2.6448563,-5.5213882,0.,0.,0.\PG=D02H [C2"( C1.C1),SG(C8H8)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 3 minutes 15.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 12:44:02 2014.