Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535859/Gau-12442.inp" -scrdir="/scratch/webmo-13362/535859/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12443. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C9H10 allylbenzene ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.309 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 120. A13 120. A14 120. A15 120. A16 109.47122 A17 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 -80. D11 180. D12 -180. D13 0. D14 0. D15 40. D16 160. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,12) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,11) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! R16 R(13,14) 1.309 estimate D2E/DX2 ! ! R17 R(13,17) 1.09 estimate D2E/DX2 ! ! R18 R(14,15) 1.09 estimate D2E/DX2 ! ! R19 R(14,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A25 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A26 A(1,13,17) 120.0 estimate D2E/DX2 ! ! A27 A(14,13,17) 120.0 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(13,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -80.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 100.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 40.0 estimate D2E/DX2 ! ! D4 D(18,1,2,7) -140.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 160.0 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -20.0 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,13,17) 0.0 estimate D2E/DX2 ! ! D9 D(18,1,13,14) 60.0 estimate D2E/DX2 ! ! D10 D(18,1,13,17) -120.0 estimate D2E/DX2 ! ! D11 D(19,1,13,14) -60.0 estimate D2E/DX2 ! ! D12 D(19,1,13,17) 120.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D35 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D37 D(1,13,14,15) 180.0 estimate D2E/DX2 ! ! D38 D(1,13,14,16) 0.0 estimate D2E/DX2 ! ! D39 D(17,13,14,15) 0.0 estimate D2E/DX2 ! ! D40 D(17,13,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 6 0 0.252124 1.429868 -0.513333 14 6 0 0.293660 1.665427 -1.800294 15 1 0 0.472111 2.677476 -2.163627 16 1 0 0.149794 0.849527 -2.508609 17 1 0 0.395990 2.245768 0.194981 18 1 0 0.787235 -0.660568 -0.363333 19 1 0 -0.965686 -0.351481 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 C 1.540000 2.514809 3.264410 4.534834 5.112823 14 C 2.470008 3.743988 4.481110 5.801314 6.416170 15 H 3.474630 4.594412 5.220038 6.469840 7.094272 16 H 2.652782 4.139489 4.956029 6.336806 6.951341 17 H 2.288733 2.647519 3.158720 4.227040 4.773895 18 H 1.090000 2.163046 2.734395 4.117999 4.862177 19 H 1.090000 2.163046 3.435391 4.613340 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 4.669995 3.449711 3.588757 5.510826 6.165724 14 C 5.924892 4.639983 4.602580 6.719069 7.473152 15 H 6.647445 5.438610 5.401264 7.413704 8.111814 16 H 6.394864 5.030049 4.889992 7.171909 8.034054 17 H 4.452182 3.454210 3.735492 5.280323 5.755097 18 H 4.565371 3.370699 3.676144 5.499973 5.932027 19 H 4.064187 2.652663 2.424797 4.755556 5.932027 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 5.307831 3.268493 0.000000 14 C 6.525946 4.315764 1.309000 0.000000 15 H 7.130967 5.006130 2.080479 1.090000 0.000000 16 H 7.080360 4.754707 2.080479 1.090000 1.887935 17 H 4.942929 3.241086 1.090000 2.080479 2.399000 18 H 4.836581 2.580085 2.163046 2.778259 3.805641 19 H 5.570180 3.780375 2.163046 2.778259 3.805641 16 17 18 19 16 H 0.000000 17 H 3.052786 0.000000 18 H 2.699800 2.985227 0.000000 19 H 2.699800 2.985227 1.779963 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494709 0.191418 0.746010 2 6 0 -0.004080 0.088382 0.373172 3 6 0 0.619851 -1.188718 0.278687 4 6 0 1.998683 -1.284027 -0.066188 5 6 0 2.753584 -0.102236 -0.316577 6 6 0 2.129654 1.174863 -0.222092 7 6 0 0.750822 1.270172 0.122782 8 1 0 0.273402 2.247384 0.195081 9 1 0 2.707290 2.079147 -0.413686 10 1 0 3.808640 -0.175165 -0.580469 11 1 0 2.476103 -2.261239 -0.138486 12 1 0 0.042215 -2.093001 0.470280 13 6 0 -2.356007 -0.094579 -0.498165 14 6 0 -3.661745 -0.061246 -0.412030 15 1 0 -4.271365 -0.263673 -1.292647 16 1 0 -4.139408 0.168937 0.540311 17 1 0 -1.878344 -0.324761 -1.450506 18 1 0 -1.726010 -0.536909 1.523274 19 1 0 -1.708843 1.195101 1.113254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2379058 0.9071573 0.8063238 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.9720871686 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 5.74D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.945578588 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19926 -10.19403 -10.19374 -10.19183 -10.19174 Alpha occ. eigenvalues -- -10.19113 -10.19111 -10.18429 -10.17139 -0.83937 Alpha occ. eigenvalues -- -0.79139 -0.73998 -0.73286 -0.66975 -0.59815 Alpha occ. eigenvalues -- -0.57670 -0.55129 -0.50293 -0.46513 -0.45258 Alpha occ. eigenvalues -- -0.44377 -0.42175 -0.41524 -0.39557 -0.38576 Alpha occ. eigenvalues -- -0.35494 -0.33975 -0.33841 -0.32606 -0.25618 Alpha occ. eigenvalues -- -0.24181 -0.23462 Alpha virt. eigenvalues -- -0.00645 0.00063 0.02692 0.09280 0.12072 Alpha virt. eigenvalues -- 0.12605 0.13789 0.14686 0.15440 0.16583 Alpha virt. eigenvalues -- 0.17780 0.18722 0.19598 0.20201 0.24054 Alpha virt. eigenvalues -- 0.27813 0.29622 0.30933 0.32355 0.33611 Alpha virt. eigenvalues -- 0.35458 0.46564 0.50181 0.51521 0.53441 Alpha virt. eigenvalues -- 0.53729 0.54764 0.55356 0.56641 0.57439 Alpha virt. eigenvalues -- 0.59254 0.59813 0.60491 0.61181 0.62057 Alpha virt. eigenvalues -- 0.64105 0.65456 0.67197 0.69372 0.71842 Alpha virt. eigenvalues -- 0.72380 0.77530 0.81332 0.82255 0.83540 Alpha virt. eigenvalues -- 0.84230 0.84757 0.85741 0.87392 0.88091 Alpha virt. eigenvalues -- 0.90659 0.90994 0.93056 0.93926 0.94496 Alpha virt. eigenvalues -- 0.97116 0.98464 1.00243 1.10012 1.10483 Alpha virt. eigenvalues -- 1.14734 1.15877 1.16418 1.25541 1.27353 Alpha virt. eigenvalues -- 1.28081 1.42197 1.42715 1.44132 1.47659 Alpha virt. eigenvalues -- 1.47860 1.49220 1.49367 1.51399 1.57841 Alpha virt. eigenvalues -- 1.65753 1.77142 1.77986 1.79152 1.80096 Alpha virt. eigenvalues -- 1.84939 1.87192 1.91264 1.94821 1.96317 Alpha virt. eigenvalues -- 1.98695 2.01881 2.03027 2.10138 2.10802 Alpha virt. eigenvalues -- 2.12804 2.14577 2.18053 2.19853 2.22541 Alpha virt. eigenvalues -- 2.26884 2.28377 2.32165 2.32940 2.36713 Alpha virt. eigenvalues -- 2.47469 2.55435 2.55856 2.56283 2.61313 Alpha virt. eigenvalues -- 2.68183 2.69536 2.71021 2.73774 2.76175 Alpha virt. eigenvalues -- 2.85765 2.92528 3.01904 3.33306 4.06391 Alpha virt. eigenvalues -- 4.11026 4.12285 4.14923 4.21929 4.32706 Alpha virt. eigenvalues -- 4.35914 4.46660 4.68140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161713 0.351074 -0.058021 0.005214 0.000364 0.005687 2 C 0.351074 4.682656 0.533400 -0.020320 -0.030976 -0.022123 3 C -0.058021 0.533400 4.969306 0.517935 -0.036087 -0.039664 4 C 0.005214 -0.020320 0.517935 4.881731 0.539414 -0.026474 5 C 0.000364 -0.030976 -0.036087 0.539414 4.872452 0.541277 6 C 0.005687 -0.022123 -0.039664 -0.026474 0.541277 4.886160 7 C -0.050040 0.543735 -0.039790 -0.039327 -0.036302 0.514215 8 H -0.008954 -0.041560 0.005289 0.000257 0.004179 -0.044152 9 H -0.000151 0.003475 0.000672 0.004063 -0.041506 0.355204 10 H 0.000005 0.000532 0.004211 -0.041706 0.358346 -0.041728 11 H -0.000149 0.003377 -0.038868 0.355610 -0.041341 0.004065 12 H -0.007907 -0.043889 0.355936 -0.043339 0.004179 0.000266 13 C 0.365400 -0.035893 -0.002777 -0.000071 0.000010 -0.000131 14 C -0.042640 0.003618 0.000422 0.000003 -0.000001 0.000002 15 H 0.005250 -0.000173 -0.000008 -0.000000 0.000000 -0.000000 16 H -0.012789 0.000495 -0.000005 -0.000000 0.000000 -0.000000 17 H -0.057100 0.000095 0.001780 -0.000087 -0.000007 -0.000069 18 H 0.359166 -0.027304 -0.005127 0.000038 0.000012 -0.000183 19 H 0.359282 -0.028844 0.004338 -0.000161 0.000005 0.000096 7 8 9 10 11 12 1 C -0.050040 -0.008954 -0.000151 0.000005 -0.000149 -0.007907 2 C 0.543735 -0.041560 0.003475 0.000532 0.003377 -0.043889 3 C -0.039790 0.005289 0.000672 0.004211 -0.038868 0.355936 4 C -0.039327 0.000257 0.004063 -0.041706 0.355610 -0.043339 5 C -0.036302 0.004179 -0.041506 0.358346 -0.041341 0.004179 6 C 0.514215 -0.044152 0.355204 -0.041728 0.004065 0.000266 7 C 4.960487 0.354274 -0.038511 0.004193 0.000684 0.005112 8 H 0.354274 0.600732 -0.004491 -0.000152 0.000013 -0.000143 9 H -0.038511 -0.004491 0.595224 -0.004773 -0.000157 0.000014 10 H 0.004193 -0.000152 -0.004773 0.596238 -0.004733 -0.000153 11 H 0.000684 0.000013 -0.000157 -0.004733 0.594764 -0.004461 12 H 0.005112 -0.000143 0.000014 -0.000153 -0.004461 0.599530 13 C -0.000896 0.000324 0.000000 0.000000 -0.000001 0.001192 14 C 0.000084 -0.000040 -0.000000 0.000000 -0.000000 -0.000088 15 H -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000003 16 H -0.000002 0.000002 -0.000000 0.000000 -0.000000 0.000003 17 H 0.001055 0.000107 0.000001 -0.000000 0.000003 0.000380 18 H 0.003314 0.000049 0.000003 -0.000000 -0.000003 0.003688 19 H -0.005155 0.006042 -0.000005 -0.000000 0.000002 0.000062 13 14 15 16 17 18 1 C 0.365400 -0.042640 0.005250 -0.012789 -0.057100 0.359166 2 C -0.035893 0.003618 -0.000173 0.000495 0.000095 -0.027304 3 C -0.002777 0.000422 -0.000008 -0.000005 0.001780 -0.005127 4 C -0.000071 0.000003 -0.000000 -0.000000 -0.000087 0.000038 5 C 0.000010 -0.000001 0.000000 0.000000 -0.000007 0.000012 6 C -0.000131 0.000002 -0.000000 -0.000000 -0.000069 -0.000183 7 C -0.000896 0.000084 -0.000002 -0.000002 0.001055 0.003314 8 H 0.000324 -0.000040 0.000001 0.000002 0.000107 0.000049 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000003 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000001 -0.000000 0.000000 -0.000000 0.000003 -0.000003 12 H 0.001192 -0.000088 0.000003 0.000003 0.000380 0.003688 13 C 4.824659 0.658730 -0.022925 -0.040585 0.376145 -0.034097 14 C 0.658730 5.037151 0.362332 0.370902 -0.045643 -0.007877 15 H -0.022925 0.362332 0.568739 -0.040153 -0.008731 -0.000083 16 H -0.040585 0.370902 -0.040153 0.579155 0.006259 0.002523 17 H 0.376145 -0.045643 -0.008731 0.006259 0.577643 0.003499 18 H -0.034097 -0.007877 -0.000083 0.002523 0.003499 0.570615 19 H -0.033008 -0.007341 -0.000076 0.002426 0.003300 -0.031416 19 1 C 0.359282 2 C -0.028844 3 C 0.004338 4 C -0.000161 5 C 0.000005 6 C 0.000096 7 C -0.005155 8 H 0.006042 9 H -0.000005 10 H -0.000000 11 H 0.000002 12 H 0.000062 13 C -0.033008 14 C -0.007341 15 H -0.000076 16 H 0.002426 17 H 0.003300 18 H -0.031416 19 H 0.570506 Mulliken charges: 1 1 C -0.375402 2 C 0.128624 3 C -0.172943 4 C -0.132780 5 C -0.134020 6 C -0.132449 7 C -0.177128 8 H 0.128224 9 H 0.130939 10 H 0.129720 11 H 0.131194 12 H 0.129616 13 C -0.056077 14 C -0.329616 15 H 0.135825 16 H 0.131771 17 H 0.141371 18 H 0.163183 19 H 0.159948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052272 2 C 0.128624 3 C -0.043327 4 C -0.001585 5 C -0.004300 6 C -0.001511 7 C -0.048904 13 C 0.085294 14 C -0.062020 Electronic spatial extent (au): = 1460.8377 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0143 Y= 0.0151 Z= 0.1188 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6552 YY= -50.6337 ZZ= -55.1665 XY= -0.1845 XZ= -2.1003 YZ= 0.2059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4966 YY= 1.5181 ZZ= -3.0147 XY= -0.1845 XZ= -2.1003 YZ= 0.2059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0242 YYY= 0.8225 ZZZ= -1.0739 XYY= 8.3228 XXY= -0.0285 XXZ= -4.3778 XZZ= -9.2226 YZZ= -0.9938 YYZ= 1.4080 XYZ= -2.3110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1476.7100 YYYY= -307.9093 ZZZZ= -135.3995 XXXY= -1.5295 XXXZ= -18.8758 YYYX= -3.0117 YYYZ= -1.4464 ZZZX= 4.2727 ZZZY= 1.1228 XXYY= -312.7840 XXZZ= -277.4669 YYZZ= -82.2645 XXYZ= 5.3524 YYXZ= -6.9659 ZZXY= 3.0892 N-N= 3.869720871686D+02 E-N=-1.580867779017D+03 KE= 3.451134828774D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003608251 0.022492990 0.028116550 2 6 -0.002523741 -0.008476459 0.004360542 3 6 -0.020336712 0.000250721 0.017480062 4 6 -0.019639488 0.000728187 -0.012062826 5 6 -0.000496338 0.000044378 -0.021594082 6 6 0.019956936 0.000667269 -0.011080578 7 6 0.021225171 0.000305762 0.017111554 8 1 0.002282705 -0.000337300 0.000703145 9 1 0.002146540 -0.000094200 -0.001204908 10 1 0.000001895 -0.000155495 -0.002615962 11 1 -0.002132839 -0.000137363 -0.001251963 12 1 -0.002121978 -0.000361425 0.000676244 13 6 -0.002792071 -0.017514628 0.017299809 14 6 0.002211670 0.012254348 -0.024506645 15 1 -0.000753428 -0.003852512 -0.005259202 16 1 0.000884633 0.004784124 -0.003714898 17 1 -0.000850281 -0.004315489 0.002620147 18 1 0.000835670 -0.003307600 -0.002716451 19 1 -0.001506595 -0.002975307 -0.002360539 ------------------------------------------------------------------- Cartesian Forces: Max 0.028116550 RMS 0.010200672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035364009 RMS 0.008077715 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01154 0.01459 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.05087 Eigenvalues --- 0.06358 0.09244 0.12847 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22020 Eigenvalues --- 0.23483 0.25000 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.64754 RFO step: Lambda=-1.46943393D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03595695 RMS(Int)= 0.00043131 Iteration 2 RMS(Cart)= 0.00088650 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00948 0.00000 -0.03161 -0.03161 2.87857 R2 2.91018 -0.00372 0.00000 -0.01240 -0.01240 2.89778 R3 2.05980 0.00351 0.00000 0.00968 0.00968 2.06948 R4 2.05980 0.00308 0.00000 0.00849 0.00849 2.06829 R5 2.69191 -0.02214 0.00000 -0.05106 -0.05105 2.64086 R6 2.69191 -0.02275 0.00000 -0.05246 -0.05245 2.63947 R7 2.69191 -0.02524 0.00000 -0.05834 -0.05834 2.63357 R8 2.05980 -0.00218 0.00000 -0.00600 -0.00600 2.05380 R9 2.69191 -0.02566 0.00000 -0.05946 -0.05947 2.63245 R10 2.05980 -0.00247 0.00000 -0.00682 -0.00682 2.05299 R11 2.69191 -0.02627 0.00000 -0.06087 -0.06087 2.63104 R12 2.05980 -0.00262 0.00000 -0.00721 -0.00721 2.05259 R13 2.69191 -0.02457 0.00000 -0.05680 -0.05680 2.63511 R14 2.05980 -0.00246 0.00000 -0.00678 -0.00678 2.05302 R15 2.05980 -0.00233 0.00000 -0.00642 -0.00642 2.05338 R16 2.47365 0.03536 0.00000 0.05340 0.05340 2.52705 R17 2.05980 -0.00164 0.00000 -0.00452 -0.00452 2.05528 R18 2.05980 -0.00195 0.00000 -0.00537 -0.00537 2.05444 R19 2.05980 -0.00128 0.00000 -0.00354 -0.00354 2.05626 A1 1.91063 0.01279 0.00000 0.06280 0.06241 1.97305 A2 1.91063 -0.00283 0.00000 -0.00630 -0.00657 1.90406 A3 1.91063 -0.00298 0.00000 -0.00666 -0.00702 1.90362 A4 1.91063 -0.00341 0.00000 -0.01113 -0.01153 1.89910 A5 1.91063 -0.00309 0.00000 -0.00825 -0.00869 1.90194 A6 1.91063 -0.00047 0.00000 -0.03045 -0.03077 1.87986 A7 2.09440 0.00202 0.00000 0.00762 0.00754 2.10193 A8 2.09440 0.00370 0.00000 0.01395 0.01387 2.10826 A9 2.09440 -0.00572 0.00000 -0.02157 -0.02160 2.07279 A10 2.09440 0.00278 0.00000 0.01164 0.01166 2.10606 A11 2.09440 -0.00188 0.00000 -0.00862 -0.00863 2.08576 A12 2.09440 -0.00090 0.00000 -0.00302 -0.00303 2.09137 A13 2.09440 0.00069 0.00000 0.00222 0.00222 2.09662 A14 2.09440 -0.00036 0.00000 -0.00122 -0.00122 2.09317 A15 2.09440 -0.00033 0.00000 -0.00101 -0.00101 2.09339 A16 2.09440 -0.00121 0.00000 -0.00611 -0.00611 2.08828 A17 2.09440 0.00060 0.00000 0.00304 0.00304 2.09744 A18 2.09440 0.00061 0.00000 0.00306 0.00307 2.09746 A19 2.09440 0.00053 0.00000 0.00156 0.00156 2.09595 A20 2.09440 -0.00030 0.00000 -0.00095 -0.00096 2.09344 A21 2.09440 -0.00023 0.00000 -0.00060 -0.00061 2.09379 A22 2.09440 0.00292 0.00000 0.01225 0.01227 2.10667 A23 2.09440 -0.00201 0.00000 -0.00926 -0.00927 2.08512 A24 2.09440 -0.00091 0.00000 -0.00299 -0.00300 2.09140 A25 2.09440 0.01457 0.00000 0.06208 0.06208 2.15648 A26 2.09440 -0.01228 0.00000 -0.05963 -0.05963 2.03476 A27 2.09440 -0.00229 0.00000 -0.00245 -0.00245 2.09194 A28 2.09440 0.00450 0.00000 0.02573 0.02573 2.12013 A29 2.09440 0.00392 0.00000 0.02242 0.02242 2.11681 A30 2.09440 -0.00841 0.00000 -0.04815 -0.04815 2.04624 D1 -1.39626 0.00033 0.00000 0.00914 0.00926 -1.38701 D2 1.74533 -0.00023 0.00000 -0.01229 -0.01242 1.73291 D3 0.69813 0.00226 0.00000 0.03010 0.03028 0.72841 D4 -2.44346 0.00169 0.00000 0.00867 0.00861 -2.43485 D5 2.79253 -0.00188 0.00000 -0.01513 -0.01506 2.77746 D6 -0.34907 -0.00245 0.00000 -0.03657 -0.03674 -0.38580 D7 3.14159 -0.00002 0.00000 -0.00220 -0.00225 3.13935 D8 0.00000 -0.00007 0.00000 -0.00389 -0.00392 -0.00392 D9 1.04720 -0.00230 0.00000 -0.02612 -0.02607 1.02113 D10 -2.09440 -0.00235 0.00000 -0.02781 -0.02774 -2.12214 D11 -1.04720 0.00226 0.00000 0.02305 0.02302 -1.02418 D12 2.09440 0.00221 0.00000 0.02136 0.02135 2.11574 D13 3.14159 -0.00070 0.00000 -0.02386 -0.02374 3.11786 D14 0.00000 -0.00064 0.00000 -0.02224 -0.02211 -0.02211 D15 -0.00000 -0.00014 0.00000 -0.00243 -0.00250 -0.00250 D16 3.14159 -0.00008 0.00000 -0.00081 -0.00087 3.14072 D17 3.14159 0.00071 0.00000 0.02397 0.02392 -3.11767 D18 -0.00000 0.00062 0.00000 0.02168 0.02161 0.02161 D19 0.00000 0.00014 0.00000 0.00254 0.00260 0.00260 D20 3.14159 0.00006 0.00000 0.00025 0.00030 -3.14130 D21 0.00000 0.00009 0.00000 0.00207 0.00212 0.00212 D22 3.14159 -0.00005 0.00000 -0.00190 -0.00187 3.13972 D23 3.14159 0.00003 0.00000 0.00045 0.00049 -3.14110 D24 -0.00000 -0.00011 0.00000 -0.00352 -0.00350 -0.00350 D25 0.00000 -0.00005 0.00000 -0.00182 -0.00180 -0.00180 D26 3.14159 -0.00013 0.00000 -0.00393 -0.00394 3.13765 D27 3.14159 0.00009 0.00000 0.00215 0.00220 -3.13940 D28 -0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 D29 -0.00000 0.00005 0.00000 0.00193 0.00190 0.00190 D30 3.14159 -0.00007 0.00000 -0.00143 -0.00147 3.14012 D31 3.14159 0.00013 0.00000 0.00404 0.00404 -3.13755 D32 0.00000 0.00002 0.00000 0.00068 0.00067 0.00067 D33 0.00000 -0.00010 0.00000 -0.00229 -0.00233 -0.00233 D34 3.14159 -0.00002 0.00000 -0.00000 -0.00002 3.14157 D35 3.14159 0.00002 0.00000 0.00107 0.00104 -3.14055 D36 -0.00000 0.00010 0.00000 0.00336 0.00335 0.00335 D37 3.14159 -0.00009 0.00000 -0.00221 -0.00222 3.13937 D38 0.00000 -0.00006 0.00000 -0.00160 -0.00162 -0.00162 D39 -0.00000 -0.00004 0.00000 -0.00052 -0.00050 -0.00050 D40 3.14159 -0.00001 0.00000 0.00009 0.00011 -3.14149 Item Value Threshold Converged? Maximum Force 0.035364 0.000450 NO RMS Force 0.008078 0.000300 NO Maximum Displacement 0.138065 0.001800 NO RMS Displacement 0.035639 0.001200 NO Predicted change in Energy=-7.705481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003113 0.018915 0.043111 2 6 0 -0.001322 -0.008043 1.566139 3 6 0 1.201508 -0.008500 2.277589 4 6 0 1.203084 -0.004655 3.671209 5 6 0 -0.000975 -0.002854 4.371765 6 6 0 -1.204805 -0.002741 3.672296 7 6 0 -1.203133 -0.006715 2.277860 8 1 0 -2.145135 -0.006627 1.736250 9 1 0 -2.146641 -0.002723 4.213804 10 1 0 -0.000642 -0.003557 5.457949 11 1 0 2.145196 -0.006819 4.212200 12 1 0 2.143756 -0.010353 1.735965 13 6 0 0.248757 1.419115 -0.531815 14 6 0 0.297213 1.682160 -1.842051 15 1 0 0.471701 2.689158 -2.212763 16 1 0 0.162763 0.895453 -2.581670 17 1 0 0.386179 2.223330 0.187383 18 1 0 0.783303 -0.655765 -0.324865 19 1 0 -0.958694 -0.352761 -0.323907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523273 0.000000 3 C 2.535704 1.397485 0.000000 4 C 3.821463 2.425269 1.393626 0.000000 5 C 4.328710 2.805630 2.414864 1.393032 0.000000 6 C 3.824985 2.425756 2.781291 2.407890 1.392287 7 C 2.539643 1.396746 2.404642 2.780523 2.414464 8 H 2.735386 2.150551 3.390143 3.867123 3.397554 9 H 4.692184 3.407719 3.867695 3.393386 2.151473 10 H 5.414886 3.891812 3.399982 2.154390 1.086185 11 H 4.687268 3.407225 2.152503 1.086393 2.152098 12 H 2.729279 2.151792 1.086827 2.151759 3.398142 13 C 1.533441 2.549652 3.292198 4.539083 5.111697 14 C 2.531149 3.815975 4.543954 5.836265 6.445129 15 H 3.526860 4.666770 5.288973 6.512502 7.129260 16 H 2.771873 4.248240 5.050596 6.402418 7.013132 17 H 2.242097 2.651443 3.164615 4.215246 4.755505 18 H 1.095124 2.147342 2.714151 4.070475 4.806216 19 H 1.094494 2.146547 3.398937 4.555811 4.805100 6 7 8 9 10 6 C 0.000000 7 C 1.394442 0.000000 8 H 2.152326 1.086604 0.000000 9 H 1.086410 2.153625 2.477558 0.000000 10 H 2.153733 3.399847 4.295335 2.480566 0.000000 11 H 3.393231 3.866908 4.953510 4.291839 2.481233 12 H 3.868113 3.390477 4.288893 4.954518 4.295539 13 C 4.670017 3.469185 3.592711 5.502767 6.161450 14 C 5.958436 4.698617 4.649871 6.744230 7.498024 15 H 6.685125 5.498954 5.450668 7.443299 8.143319 16 H 6.464447 5.127827 4.978410 7.233155 8.091377 17 H 4.430715 3.445157 3.712041 5.251910 5.734764 18 H 4.511796 3.337870 3.639412 5.441558 5.872042 19 H 4.019044 2.636037 2.402435 4.703675 5.871087 11 12 13 14 15 11 H 0.000000 12 H 2.476238 0.000000 13 C 5.304285 3.282869 0.000000 14 C 6.551462 4.367668 1.337258 0.000000 15 H 7.165823 5.067108 2.118561 1.087160 0.000000 16 H 7.134480 4.835989 2.117433 1.088127 1.857124 17 H 4.926140 3.236746 1.087609 2.102233 2.446428 18 H 4.781301 2.552334 2.152602 2.829140 3.853539 19 H 5.507274 3.739721 2.154230 2.832484 3.855785 16 17 18 19 16 H 0.000000 17 H 3.079095 0.000000 18 H 2.807938 2.951152 0.000000 19 H 2.813041 2.950652 1.768153 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457273 0.184508 0.723836 2 6 0 0.022257 0.087852 0.374537 3 6 0 0.646011 -1.158711 0.274660 4 6 0 1.992410 -1.254111 -0.072186 5 6 0 2.733606 -0.101270 -0.321439 6 6 0 2.121576 1.145500 -0.224242 7 6 0 0.774247 1.237724 0.123131 8 1 0 0.300868 2.212941 0.197778 9 1 0 2.695436 2.047772 -0.416271 10 1 0 3.783958 -0.174558 -0.588247 11 1 0 2.465702 -2.229298 -0.144665 12 1 0 0.072475 -2.061300 0.468519 13 6 0 -2.375810 -0.087558 -0.473541 14 6 0 -3.710886 -0.060183 -0.402251 15 1 0 -4.330017 -0.256555 -1.274049 16 1 0 -4.222426 0.160531 0.532433 17 1 0 -1.888544 -0.310687 -1.419943 18 1 0 -1.686297 -0.536580 1.515592 19 1 0 -1.667980 1.185224 1.113818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267574 0.9027060 0.8070638 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 390.1571052114 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.61D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000439 -0.002208 0.000318 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.952802444 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001289347 0.008752930 0.006298597 2 6 -0.000458319 -0.000600998 -0.008359934 3 6 0.001521039 0.000358177 0.001356296 4 6 0.002586891 -0.000094383 0.000179611 5 6 -0.000131729 0.000104075 0.002776813 6 6 -0.002331719 -0.000194617 0.000382688 7 6 -0.001148103 0.000410744 0.000986264 8 1 -0.000757442 -0.000096909 -0.000415723 9 1 -0.000611721 -0.000039691 -0.000053874 10 1 0.000021320 0.000035142 0.000485885 11 1 0.000607235 -0.000050079 0.000025753 12 1 0.000719995 -0.000136823 -0.000408008 13 6 -0.000850255 -0.005329558 -0.005517041 14 6 0.000082071 0.000144109 0.006480652 15 1 -0.000132282 -0.000731816 -0.000585985 16 1 0.000139264 0.000712122 -0.001180021 17 1 0.000034895 0.000631620 0.000679950 18 1 -0.000314234 -0.001906579 -0.001583840 19 1 -0.000266252 -0.001967466 -0.001548083 ------------------------------------------------------------------- Cartesian Forces: Max 0.008752930 RMS 0.002426246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591887 RMS 0.001218838 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.22D-03 DEPred=-7.71D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.6023D-01 Trust test= 9.37D-01 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01146 0.01504 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01769 0.03293 0.03293 0.04598 Eigenvalues --- 0.06108 0.09859 0.13236 0.15755 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.21192 0.22000 0.22000 0.22109 Eigenvalues --- 0.23348 0.24992 0.27999 0.28559 0.34682 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34880 0.38229 Eigenvalues --- 0.38501 0.41715 0.41790 0.41790 0.47190 Eigenvalues --- 0.67434 RFO step: Lambda=-4.44594099D-04 EMin= 2.36816799D-03 Quartic linear search produced a step of -0.02710. Iteration 1 RMS(Cart)= 0.01135833 RMS(Int)= 0.00012330 Iteration 2 RMS(Cart)= 0.00018193 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87857 -0.00304 0.00086 -0.01206 -0.01120 2.86737 R2 2.89778 -0.00425 0.00034 -0.01513 -0.01479 2.88299 R3 2.06948 0.00148 -0.00026 0.00466 0.00439 2.07388 R4 2.06829 0.00142 -0.00023 0.00442 0.00419 2.07249 R5 2.64086 0.00367 0.00138 0.00580 0.00718 2.64805 R6 2.63947 0.00314 0.00142 0.00448 0.00590 2.64537 R7 2.63357 0.00183 0.00158 0.00115 0.00274 2.63631 R8 2.05380 0.00083 0.00016 0.00199 0.00215 2.05596 R9 2.63245 0.00325 0.00161 0.00441 0.00602 2.63847 R10 2.05299 0.00054 0.00018 0.00114 0.00132 2.05431 R11 2.63104 0.00316 0.00165 0.00411 0.00576 2.63680 R12 2.05259 0.00049 0.00020 0.00097 0.00116 2.05376 R13 2.63511 0.00197 0.00154 0.00153 0.00307 2.63818 R14 2.05302 0.00050 0.00018 0.00104 0.00122 2.05424 R15 2.05338 0.00086 0.00017 0.00207 0.00224 2.05562 R16 2.52705 -0.00459 -0.00145 -0.00407 -0.00552 2.52153 R17 2.05528 0.00092 0.00012 0.00233 0.00245 2.05773 R18 2.05444 -0.00050 0.00015 -0.00168 -0.00153 2.05290 R19 2.05626 0.00027 0.00010 0.00056 0.00066 2.05692 A1 1.97305 0.00046 -0.00169 0.00983 0.00809 1.98114 A2 1.90406 0.00029 0.00018 0.00343 0.00359 1.90765 A3 1.90362 0.00038 0.00019 0.00522 0.00538 1.90899 A4 1.89910 0.00004 0.00031 0.00075 0.00103 1.90014 A5 1.90194 0.00011 0.00024 0.00263 0.00282 1.90476 A6 1.87986 -0.00138 0.00083 -0.02365 -0.02280 1.85706 A7 2.10193 0.00048 -0.00020 0.00233 0.00213 2.10406 A8 2.10826 0.00068 -0.00038 0.00344 0.00306 2.11133 A9 2.07279 -0.00115 0.00059 -0.00587 -0.00528 2.06751 A10 2.10606 0.00077 -0.00032 0.00392 0.00360 2.10966 A11 2.08576 -0.00038 0.00023 -0.00208 -0.00186 2.08390 A12 2.09137 -0.00039 0.00008 -0.00183 -0.00175 2.08961 A13 2.09662 -0.00009 -0.00006 -0.00029 -0.00035 2.09626 A14 2.09317 -0.00024 0.00003 -0.00161 -0.00157 2.09160 A15 2.09339 0.00033 0.00003 0.00189 0.00192 2.09531 A16 2.08828 -0.00028 0.00017 -0.00157 -0.00141 2.08687 A17 2.09744 0.00012 -0.00008 0.00065 0.00057 2.09801 A18 2.09746 0.00016 -0.00008 0.00092 0.00084 2.09830 A19 2.09595 0.00005 -0.00004 0.00023 0.00018 2.09614 A20 2.09344 0.00034 0.00003 0.00207 0.00209 2.09553 A21 2.09379 -0.00039 0.00002 -0.00229 -0.00227 2.09152 A22 2.10667 0.00071 -0.00033 0.00360 0.00326 2.10993 A23 2.08512 -0.00034 0.00025 -0.00186 -0.00162 2.08350 A24 2.09140 -0.00037 0.00008 -0.00172 -0.00165 2.08975 A25 2.15648 0.00265 -0.00168 0.01507 0.01339 2.16987 A26 2.03476 -0.00142 0.00162 -0.00973 -0.00811 2.02665 A27 2.09194 -0.00123 0.00007 -0.00535 -0.00528 2.08666 A28 2.12013 0.00017 -0.00070 0.00247 0.00177 2.12190 A29 2.11681 0.00131 -0.00061 0.00921 0.00860 2.12542 A30 2.04624 -0.00148 0.00131 -0.01168 -0.01037 2.03587 D1 -1.38701 0.00006 -0.00025 -0.00222 -0.00246 -1.38947 D2 1.73291 0.00002 0.00034 -0.00730 -0.00696 1.72596 D3 0.72841 0.00062 -0.00082 0.00767 0.00687 0.73528 D4 -2.43485 0.00057 -0.00023 0.00259 0.00238 -2.43248 D5 2.77746 -0.00066 0.00041 -0.01582 -0.01543 2.76203 D6 -0.38580 -0.00070 0.00100 -0.02089 -0.01992 -0.40572 D7 3.13935 -0.00011 0.00006 -0.02013 -0.02007 3.11927 D8 -0.00392 -0.00011 0.00011 -0.02005 -0.01995 -0.02387 D9 1.02113 -0.00081 0.00071 -0.03149 -0.03079 0.99034 D10 -2.12214 -0.00080 0.00075 -0.03141 -0.03066 -2.15280 D11 -1.02418 0.00075 -0.00062 -0.00509 -0.00570 -1.02988 D12 2.11574 0.00076 -0.00058 -0.00501 -0.00558 2.11016 D13 3.11786 0.00003 0.00064 -0.00126 -0.00061 3.11724 D14 -0.02211 -0.00007 0.00060 -0.00699 -0.00639 -0.02850 D15 -0.00250 0.00006 0.00007 0.00360 0.00367 0.00117 D16 3.14072 -0.00005 0.00002 -0.00213 -0.00211 3.13861 D17 -3.11767 -0.00005 -0.00065 0.00028 -0.00037 -3.11804 D18 0.02161 0.00006 -0.00059 0.00609 0.00551 0.02712 D19 0.00260 -0.00008 -0.00007 -0.00462 -0.00468 -0.00208 D20 -3.14130 0.00003 -0.00001 0.00119 0.00119 -3.14010 D21 0.00212 -0.00004 -0.00006 -0.00233 -0.00240 -0.00028 D22 3.13972 -0.00006 0.00005 -0.00344 -0.00339 3.13633 D23 -3.14110 0.00007 -0.00001 0.00342 0.00340 -3.13770 D24 -0.00350 0.00005 0.00009 0.00231 0.00240 -0.00110 D25 -0.00180 0.00004 0.00005 0.00201 0.00206 0.00026 D26 3.13765 0.00001 0.00011 0.00003 0.00014 3.13779 D27 -3.13940 0.00006 -0.00006 0.00313 0.00306 -3.13633 D28 0.00005 0.00002 -0.00000 0.00115 0.00115 0.00120 D29 0.00190 -0.00006 -0.00005 -0.00301 -0.00306 -0.00116 D30 3.14012 -0.00005 0.00004 -0.00232 -0.00228 3.13785 D31 -3.13755 -0.00002 -0.00011 -0.00104 -0.00115 -3.13870 D32 0.00067 -0.00001 -0.00002 -0.00035 -0.00036 0.00031 D33 -0.00233 0.00008 0.00006 0.00436 0.00443 0.00210 D34 3.14157 -0.00003 0.00000 -0.00147 -0.00146 3.14011 D35 -3.14055 0.00006 -0.00003 0.00366 0.00364 -3.13691 D36 0.00335 -0.00005 -0.00009 -0.00217 -0.00225 0.00110 D37 3.13937 -0.00000 0.00006 -0.00023 -0.00016 3.13921 D38 -0.00162 -0.00001 0.00004 -0.00036 -0.00032 -0.00193 D39 -0.00050 -0.00001 0.00001 -0.00030 -0.00029 -0.00079 D40 -3.14149 -0.00001 -0.00000 -0.00044 -0.00044 3.14126 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.060827 0.001800 NO RMS Displacement 0.011371 0.001200 NO Predicted change in Energy=-2.279190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001269 0.023150 0.045229 2 6 0 -0.003723 -0.006377 1.562285 3 6 0 1.201778 -0.007400 2.276686 4 6 0 1.207205 -0.005311 3.671748 5 6 0 0.002088 -0.001820 4.376803 6 6 0 -1.205072 -0.000755 3.676999 7 6 0 -1.205037 -0.001767 2.280932 8 1 0 -2.149594 -0.002328 1.741397 9 1 0 -2.148066 -0.001568 4.217791 10 1 0 0.004407 -0.003756 5.463599 11 1 0 2.152243 -0.011111 4.209001 12 1 0 2.144451 -0.013793 1.733552 13 6 0 0.237295 1.413366 -0.536046 14 6 0 0.306182 1.681447 -1.841358 15 1 0 0.475986 2.690336 -2.206684 16 1 0 0.194952 0.902268 -2.593214 17 1 0 0.354031 2.220897 0.185051 18 1 0 0.774860 -0.656237 -0.329540 19 1 0 -0.957489 -0.363225 -0.327780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517345 0.000000 3 C 2.535283 1.401286 0.000000 4 C 3.822677 2.432320 1.395074 0.000000 5 C 4.331647 2.814528 2.418631 1.396216 0.000000 6 C 3.826155 2.432136 2.784573 2.412286 1.395336 7 C 2.539300 1.399868 2.406825 2.784473 2.418641 8 H 2.737323 2.153337 3.393855 3.872255 3.402220 9 H 4.692507 3.413202 3.871612 3.399414 2.156026 10 H 5.418440 3.901324 3.404427 2.158114 1.086801 11 H 4.687834 3.413696 2.153425 1.087094 2.156713 12 H 2.730552 2.155003 1.087965 2.152929 3.402445 13 C 1.525613 2.544946 3.295492 4.545206 5.118023 14 C 2.530551 3.811769 4.540109 5.835353 6.449139 15 H 3.523176 4.659131 5.282533 6.508237 7.128434 16 H 2.787962 4.258318 5.055405 6.410780 7.031053 17 H 2.230669 2.643012 3.171581 4.223857 4.757638 18 H 1.097450 2.146511 2.719497 4.076878 4.814053 19 H 1.096712 2.146941 3.401807 4.561823 4.815029 6 7 8 9 10 6 C 0.000000 7 C 1.396067 0.000000 8 H 2.153759 1.087790 0.000000 9 H 1.087058 2.154235 2.476395 0.000000 10 H 2.157496 3.404722 4.300524 2.487003 0.000000 11 H 3.399220 3.871546 4.959330 4.300329 2.487423 12 H 3.872525 3.393941 4.294067 4.959566 4.300365 13 C 4.672249 3.466740 3.590011 5.503722 6.169134 14 C 5.963720 4.702156 4.658548 6.750494 7.502892 15 H 6.684732 5.496540 5.452656 7.443512 8.143326 16 H 6.487764 5.151169 5.010393 7.259231 8.109835 17 H 4.422696 3.429818 3.692301 5.240500 5.738850 18 H 4.516873 3.341091 3.642639 5.445210 5.880459 19 H 4.028764 2.645243 2.415131 4.712801 5.881712 11 12 13 14 15 11 H 0.000000 12 H 2.475462 0.000000 13 C 5.311463 3.290152 0.000000 14 C 6.548248 4.362689 1.334336 0.000000 15 H 7.160214 5.061773 2.116283 1.086348 0.000000 16 H 7.136902 4.833282 2.120130 1.088475 1.850830 17 H 4.940405 3.255349 1.088906 2.097530 2.440418 18 H 4.786620 2.558293 2.148227 2.823123 3.848707 19 H 5.511516 3.740752 2.151083 2.840505 3.861264 16 17 18 19 16 H 0.000000 17 H 3.079423 0.000000 18 H 2.808816 2.952932 0.000000 19 H 2.839327 2.942919 1.756956 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456951 0.186202 0.719233 2 6 0 0.017578 0.089083 0.374751 3 6 0 0.644236 -1.160025 0.271635 4 6 0 1.992500 -1.258286 -0.072981 5 6 0 2.737872 -0.104051 -0.321142 6 6 0 2.125409 1.145738 -0.221753 7 6 0 0.775613 1.238574 0.122391 8 1 0 0.304501 2.216014 0.199533 9 1 0 2.698991 2.049799 -0.409828 10 1 0 3.789201 -0.178539 -0.586274 11 1 0 2.462963 -2.235773 -0.143379 12 1 0 0.070201 -2.063291 0.467237 13 6 0 -2.377935 -0.074418 -0.468774 14 6 0 -3.710645 -0.068147 -0.403202 15 1 0 -4.324184 -0.257725 -1.279434 16 1 0 -4.237779 0.127171 0.528870 17 1 0 -1.887898 -0.274433 -1.420390 18 1 0 -1.691715 -0.532492 1.514695 19 1 0 -1.670349 1.181254 1.128025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233439 0.9017578 0.8058682 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.9314959308 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.68D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000931 0.000159 0.000183 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.953084338 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493643 0.002228926 0.001457015 2 6 -0.000067339 0.000153765 -0.001620385 3 6 0.000109596 -0.000109991 0.000402919 4 6 0.000204161 -0.000010451 -0.000015189 5 6 -0.000107211 -0.000062419 0.000295219 6 6 -0.000090102 0.000048389 0.000160264 7 6 0.000000604 -0.000128214 0.000284214 8 1 -0.000079411 0.000009429 -0.000044519 9 1 -0.000039448 0.000019066 -0.000086801 10 1 0.000000536 0.000011416 -0.000007415 11 1 0.000020663 0.000036024 -0.000073815 12 1 0.000053622 0.000016984 -0.000059878 13 6 -0.000155984 -0.001371625 -0.001587305 14 6 0.000064223 -0.000114221 0.002177976 15 1 -0.000022997 0.000066361 -0.000198340 16 1 0.000069693 0.000142143 -0.000446040 17 1 -0.000073543 0.000416524 0.000023971 18 1 -0.000130247 -0.000705024 -0.000426773 19 1 -0.000250457 -0.000647084 -0.000235117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228926 RMS 0.000612035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475758 RMS 0.000282932 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.82D-04 DEPred=-2.28D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 8.4853D-01 2.2271D-01 Trust test= 1.24D+00 RLast= 7.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.01147 0.01506 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01768 0.01778 0.03291 0.03293 0.04488 Eigenvalues --- 0.05480 0.10036 0.13308 0.15033 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16162 0.19819 0.22000 0.22007 0.22101 Eigenvalues --- 0.23280 0.24988 0.27428 0.28583 0.34411 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34830 0.34959 0.38232 Eigenvalues --- 0.38506 0.41729 0.41790 0.41797 0.48132 Eigenvalues --- 0.65555 RFO step: Lambda=-4.63949496D-05 EMin= 2.23182126D-03 Quartic linear search produced a step of 0.31500. Iteration 1 RMS(Cart)= 0.02550447 RMS(Int)= 0.00044835 Iteration 2 RMS(Cart)= 0.00064330 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86737 -0.00077 -0.00353 -0.00149 -0.00502 2.86235 R2 2.88299 -0.00079 -0.00466 -0.00064 -0.00530 2.87769 R3 2.07388 0.00049 0.00138 0.00103 0.00241 2.07629 R4 2.07249 0.00053 0.00132 0.00120 0.00252 2.07500 R5 2.64805 0.00039 0.00226 -0.00083 0.00143 2.64948 R6 2.64537 0.00032 0.00186 -0.00079 0.00107 2.64644 R7 2.63631 0.00009 0.00086 -0.00089 -0.00003 2.63628 R8 2.05596 0.00008 0.00068 -0.00023 0.00045 2.05640 R9 2.63847 0.00026 0.00190 -0.00107 0.00083 2.63929 R10 2.05431 -0.00002 0.00042 -0.00042 -0.00001 2.05430 R11 2.63680 0.00013 0.00181 -0.00144 0.00037 2.63717 R12 2.05376 -0.00001 0.00037 -0.00035 0.00002 2.05377 R13 2.63818 0.00018 0.00097 -0.00067 0.00030 2.63848 R14 2.05424 -0.00001 0.00039 -0.00037 0.00002 2.05426 R15 2.05562 0.00009 0.00071 -0.00020 0.00051 2.05613 R16 2.52153 -0.00148 -0.00174 -0.00130 -0.00304 2.51849 R17 2.05773 0.00032 0.00077 0.00064 0.00141 2.05914 R18 2.05290 0.00013 -0.00048 0.00075 0.00027 2.05317 R19 2.05692 0.00020 0.00021 0.00058 0.00079 2.05771 A1 1.98114 -0.00003 0.00255 0.00026 0.00278 1.98392 A2 1.90765 0.00004 0.00113 -0.00004 0.00107 1.90873 A3 1.90899 -0.00002 0.00169 -0.00134 0.00033 1.90932 A4 1.90014 0.00018 0.00032 0.00241 0.00271 1.90285 A5 1.90476 0.00020 0.00089 0.00199 0.00285 1.90761 A6 1.85706 -0.00040 -0.00718 -0.00352 -0.01070 1.84636 A7 2.10406 0.00013 0.00067 0.00036 0.00102 2.10508 A8 2.11133 0.00020 0.00097 0.00059 0.00155 2.11288 A9 2.06751 -0.00033 -0.00166 -0.00084 -0.00250 2.06501 A10 2.10966 0.00017 0.00113 0.00031 0.00144 2.11110 A11 2.08390 -0.00011 -0.00058 -0.00038 -0.00097 2.08294 A12 2.08961 -0.00006 -0.00055 0.00008 -0.00047 2.08914 A13 2.09626 0.00005 -0.00011 0.00034 0.00023 2.09649 A14 2.09160 -0.00010 -0.00050 -0.00043 -0.00092 2.09068 A15 2.09531 0.00005 0.00061 0.00009 0.00070 2.09600 A16 2.08687 -0.00010 -0.00045 -0.00044 -0.00089 2.08598 A17 2.09801 0.00005 0.00018 0.00025 0.00043 2.09844 A18 2.09830 0.00005 0.00026 0.00020 0.00046 2.09876 A19 2.09614 0.00004 0.00006 0.00018 0.00024 2.09638 A20 2.09553 0.00008 0.00066 0.00025 0.00091 2.09643 A21 2.09152 -0.00012 -0.00072 -0.00043 -0.00114 2.09037 A22 2.10993 0.00018 0.00103 0.00045 0.00148 2.11141 A23 2.08350 -0.00009 -0.00051 -0.00025 -0.00076 2.08274 A24 2.08975 -0.00009 -0.00052 -0.00019 -0.00071 2.08903 A25 2.16987 0.00091 0.00422 0.00326 0.00748 2.17734 A26 2.02665 -0.00020 -0.00255 0.00046 -0.00209 2.02456 A27 2.08666 -0.00071 -0.00166 -0.00372 -0.00538 2.08128 A28 2.12190 -0.00007 0.00056 -0.00067 -0.00012 2.12178 A29 2.12542 0.00047 0.00271 0.00232 0.00503 2.13044 A30 2.03587 -0.00041 -0.00327 -0.00164 -0.00491 2.03096 D1 -1.38947 -0.00002 -0.00078 -0.00152 -0.00229 -1.39176 D2 1.72596 0.00001 -0.00219 0.00336 0.00117 1.72713 D3 0.73528 0.00022 0.00216 0.00173 0.00389 0.73917 D4 -2.43248 0.00025 0.00075 0.00660 0.00736 -2.42512 D5 2.76203 -0.00025 -0.00486 -0.00328 -0.00815 2.75389 D6 -0.40572 -0.00022 -0.00627 0.00160 -0.00468 -0.41041 D7 3.11927 -0.00007 -0.00632 -0.04698 -0.05331 3.06596 D8 -0.02387 -0.00009 -0.00628 -0.04803 -0.05431 -0.07818 D9 0.99034 -0.00024 -0.00970 -0.04886 -0.05856 0.93178 D10 -2.15280 -0.00025 -0.00966 -0.04990 -0.05956 -2.21236 D11 -1.02988 0.00003 -0.00180 -0.04707 -0.04886 -1.07874 D12 2.11016 0.00002 -0.00176 -0.04811 -0.04986 2.06030 D13 3.11724 0.00001 -0.00019 0.00134 0.00114 3.11839 D14 -0.02850 0.00003 -0.00201 0.00441 0.00240 -0.02610 D15 0.00117 -0.00003 0.00115 -0.00344 -0.00229 -0.00112 D16 3.13861 -0.00000 -0.00067 -0.00037 -0.00103 3.13758 D17 -3.11804 -0.00000 -0.00012 -0.00056 -0.00068 -3.11872 D18 0.02712 -0.00003 0.00173 -0.00395 -0.00222 0.02490 D19 -0.00208 0.00003 -0.00147 0.00423 0.00276 0.00068 D20 -3.14010 0.00001 0.00038 0.00084 0.00122 -3.13888 D21 -0.00028 0.00001 -0.00076 0.00184 0.00108 0.00080 D22 3.13633 0.00003 -0.00107 0.00310 0.00203 3.13836 D23 -3.13770 -0.00001 0.00107 -0.00125 -0.00018 -3.13788 D24 -0.00110 0.00001 0.00076 0.00001 0.00077 -0.00033 D25 0.00026 -0.00001 0.00065 -0.00093 -0.00029 -0.00003 D26 3.13779 0.00001 0.00004 0.00078 0.00082 3.13862 D27 -3.13633 -0.00002 0.00096 -0.00220 -0.00123 -3.13757 D28 0.00120 -0.00000 0.00036 -0.00049 -0.00013 0.00108 D29 -0.00116 0.00002 -0.00096 0.00172 0.00075 -0.00041 D30 3.13785 0.00001 -0.00072 0.00128 0.00056 3.13841 D31 -3.13870 -0.00000 -0.00036 0.00001 -0.00035 -3.13905 D32 0.00031 -0.00001 -0.00011 -0.00043 -0.00054 -0.00023 D33 0.00210 -0.00003 0.00140 -0.00342 -0.00203 0.00007 D34 3.14011 -0.00000 -0.00046 -0.00002 -0.00048 3.13963 D35 -3.13691 -0.00003 0.00115 -0.00299 -0.00184 -3.13875 D36 0.00110 -0.00000 -0.00071 0.00041 -0.00030 0.00080 D37 3.13921 -0.00004 -0.00005 -0.00179 -0.00184 3.13736 D38 -0.00193 -0.00004 -0.00010 -0.00178 -0.00188 -0.00381 D39 -0.00079 -0.00003 -0.00009 -0.00072 -0.00081 -0.00160 D40 3.14126 -0.00003 -0.00014 -0.00071 -0.00085 3.14041 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.153940 0.001800 NO RMS Displacement 0.025521 0.001200 NO Predicted change in Energy=-4.121493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017810 0.026522 0.046386 2 6 0 -0.011841 -0.003321 1.560771 3 6 0 1.197558 -0.006169 2.270050 4 6 0 1.211360 -0.005814 3.665041 5 6 0 0.010286 -0.003561 4.377823 6 6 0 -1.200770 -0.001639 3.684389 7 6 0 -1.208536 -0.001480 2.288185 8 1 0 -2.156708 -0.001834 1.754481 9 1 0 -2.141361 -0.002871 4.229370 10 1 0 0.018921 -0.006077 5.464595 11 1 0 2.160102 -0.011110 4.195725 12 1 0 2.137417 -0.011438 1.721582 13 6 0 0.215481 1.412957 -0.538697 14 6 0 0.335387 1.678384 -1.839212 15 1 0 0.497513 2.690072 -2.200681 16 1 0 0.276413 0.897999 -2.596317 17 1 0 0.283037 2.229416 0.179753 18 1 0 0.753217 -0.657337 -0.334468 19 1 0 -0.974441 -0.366685 -0.322325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514691 0.000000 3 C 2.534338 1.402045 0.000000 4 C 3.821855 2.433964 1.395060 0.000000 5 C 4.331633 2.817139 2.419159 1.396654 0.000000 6 C 3.825605 2.433785 2.784304 2.412211 1.395533 7 C 2.538558 1.400434 2.406167 2.784178 2.419115 8 H 2.737385 2.153597 3.393660 3.872226 3.402615 9 H 4.691235 3.414129 3.871347 3.399885 2.156763 10 H 5.418431 3.903946 3.405040 2.158773 1.086809 11 H 4.686334 3.414730 2.152844 1.087090 2.157527 12 H 2.729969 2.155281 1.088201 2.152823 3.402994 13 C 1.522810 2.542693 3.296583 4.547099 5.120625 14 C 2.531575 3.809013 4.524057 5.822427 6.448733 15 H 3.522693 4.654280 5.267563 6.494927 7.125291 16 H 2.798199 4.263432 5.034636 6.394968 7.037206 17 H 2.227339 2.641832 3.194297 4.243262 4.762811 18 H 1.098725 2.145922 2.721208 4.078045 4.815087 19 H 1.098044 2.145852 3.401170 4.561473 4.815904 6 7 8 9 10 6 C 0.000000 7 C 1.396225 0.000000 8 H 2.153686 1.088058 0.000000 9 H 1.087069 2.153686 2.474937 0.000000 10 H 2.157962 3.405326 4.300968 2.488495 0.000000 11 H 3.399560 3.871243 4.959295 4.301602 2.488918 12 H 3.872493 3.393603 4.294262 4.959538 4.300953 13 C 4.673468 3.466947 3.589928 5.503975 6.171856 14 C 5.974313 4.716041 4.684901 6.766726 7.502209 15 H 6.690554 5.504996 5.471248 7.453935 8.139700 16 H 6.514498 5.183869 5.065493 7.297068 8.115538 17 H 4.411549 3.412796 3.662049 5.221131 5.744278 18 H 4.516549 3.340200 3.641574 5.443852 5.881536 19 H 4.029669 2.646306 2.417435 4.712959 5.882622 11 12 13 14 15 11 H 0.000000 12 H 2.474247 0.000000 13 C 5.312652 3.291140 0.000000 14 C 6.527207 4.333828 1.332729 0.000000 15 H 7.139649 5.037022 2.114889 1.086489 0.000000 16 H 7.106799 4.789015 2.121955 1.088893 1.848497 17 H 4.967027 3.292019 1.089652 2.093465 2.434065 18 H 4.787440 2.561355 2.148718 2.809703 3.841001 19 H 5.510405 3.739975 2.151710 2.863372 3.877968 16 17 18 19 16 H 0.000000 17 H 3.078845 0.000000 18 H 2.786104 2.969653 0.000000 19 H 2.887058 2.927981 1.751978 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455635 0.204705 0.714607 2 6 0 0.015793 0.096617 0.371818 3 6 0 0.635514 -1.157104 0.272515 4 6 0 1.983545 -1.266175 -0.069693 5 6 0 2.738570 -0.117874 -0.318657 6 6 0 2.134493 1.136457 -0.222448 7 6 0 0.784828 1.239573 0.119922 8 1 0 0.321242 2.221079 0.194782 9 1 0 2.713738 2.036757 -0.411272 10 1 0 3.789569 -0.200612 -0.582680 11 1 0 2.445584 -2.247794 -0.138313 12 1 0 0.054555 -2.056148 0.468441 13 6 0 -2.379381 -0.049036 -0.469140 14 6 0 -3.709604 -0.091414 -0.399309 15 1 0 -4.319913 -0.272962 -1.279662 16 1 0 -4.244173 0.053529 0.538196 17 1 0 -1.891643 -0.201485 -1.431539 18 1 0 -1.696276 -0.507567 1.515830 19 1 0 -1.661424 1.200709 1.128524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4255379 0.9018082 0.8056753 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.9448745293 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.69D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001249 0.000069 0.001138 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.953158051 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198242 -0.000521652 -0.000733974 2 6 0.000136182 -0.000158921 0.000769863 3 6 0.000032258 0.000085126 -0.000137049 4 6 -0.000092142 -0.000009555 0.000013030 5 6 -0.000013231 0.000044174 -0.000095669 6 6 0.000094468 -0.000027968 0.000067280 7 6 0.000000269 0.000095253 -0.000188872 8 1 0.000039407 0.000002126 0.000038436 9 1 0.000021697 -0.000017656 -0.000010061 10 1 0.000002508 -0.000008055 -0.000029859 11 1 -0.000026163 -0.000024334 -0.000004633 12 1 -0.000064740 0.000034528 0.000029279 13 6 0.000108173 0.000114760 0.000501229 14 6 0.000294780 -0.000097079 -0.000418221 15 1 -0.000099120 0.000111774 0.000041864 16 1 0.000111316 -0.000031575 0.000041140 17 1 -0.000311435 0.000047246 -0.000096831 18 1 -0.000201254 0.000138453 -0.000083548 19 1 -0.000231214 0.000223357 0.000296596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769863 RMS 0.000211850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451357 RMS 0.000104516 Search for a local minimum. Step number 4 out of a maximum of 99 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= -7.37D-05 DEPred=-4.12D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0517D-01 Trust test= 1.79D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00012 0.00239 0.01169 0.01501 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01798 0.03263 0.03293 0.04437 Eigenvalues --- 0.07572 0.10169 0.13330 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16138 Eigenvalues --- 0.16666 0.22000 0.22006 0.22064 0.22825 Eigenvalues --- 0.24635 0.24998 0.28518 0.32718 0.34766 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.34949 0.38208 0.38277 Eigenvalues --- 0.40707 0.41786 0.41794 0.42106 0.51660 Eigenvalues --- 1.09297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.55280923D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.09538149 RMS(Int)= 0.04192393 Iteration 2 RMS(Cart)= 0.07425598 RMS(Int)= 0.00389291 Iteration 3 RMS(Cart)= 0.00527336 RMS(Int)= 0.00006572 Iteration 4 RMS(Cart)= 0.00001279 RMS(Int)= 0.00006465 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86235 0.00045 0.00000 -0.02523 -0.02523 2.83712 R2 2.87769 0.00012 0.00000 -0.02932 -0.02932 2.84838 R3 2.07629 -0.00020 0.00000 0.01210 0.01210 2.08839 R4 2.07500 0.00002 0.00000 0.01355 0.01355 2.08856 R5 2.64948 -0.00014 0.00000 0.00811 0.00811 2.65759 R6 2.64644 -0.00014 0.00000 0.00596 0.00596 2.65240 R7 2.63628 -0.00005 0.00000 0.00004 0.00004 2.63632 R8 2.05640 -0.00007 0.00000 0.00241 0.00241 2.05882 R9 2.63929 -0.00010 0.00000 0.00492 0.00492 2.64421 R10 2.05430 -0.00003 0.00000 0.00018 0.00018 2.05448 R11 2.63717 -0.00011 0.00000 0.00259 0.00258 2.63975 R12 2.05377 -0.00003 0.00000 0.00022 0.00022 2.05399 R13 2.63848 -0.00001 0.00000 0.00187 0.00187 2.64035 R14 2.05426 -0.00002 0.00000 0.00029 0.00029 2.05456 R15 2.05613 -0.00005 0.00000 0.00282 0.00282 2.05895 R16 2.51849 0.00035 0.00000 -0.01504 -0.01504 2.50345 R17 2.05914 -0.00005 0.00000 0.00728 0.00728 2.06642 R18 2.05317 0.00008 0.00000 0.00115 0.00115 2.05431 R19 2.05771 -0.00001 0.00000 0.00392 0.00392 2.06163 A1 1.98392 -0.00011 0.00000 0.01472 0.01441 1.99833 A2 1.90873 0.00005 0.00000 0.00668 0.00638 1.91511 A3 1.90932 -0.00005 0.00000 0.00170 0.00145 1.91078 A4 1.90285 -0.00000 0.00000 0.01318 0.01300 1.91585 A5 1.90761 0.00003 0.00000 0.01400 0.01389 1.92150 A6 1.84636 0.00010 0.00000 -0.05547 -0.05542 1.79094 A7 2.10508 -0.00006 0.00000 0.00519 0.00517 2.11025 A8 2.11288 -0.00005 0.00000 0.00811 0.00808 2.12096 A9 2.06501 0.00011 0.00000 -0.01309 -0.01310 2.05191 A10 2.11110 -0.00007 0.00000 0.00766 0.00766 2.11877 A11 2.08294 0.00003 0.00000 -0.00514 -0.00515 2.07779 A12 2.08914 0.00004 0.00000 -0.00251 -0.00251 2.08663 A13 2.09649 0.00000 0.00000 0.00107 0.00106 2.09755 A14 2.09068 0.00001 0.00000 -0.00486 -0.00486 2.08582 A15 2.09600 -0.00001 0.00000 0.00380 0.00381 2.09981 A16 2.08598 0.00002 0.00000 -0.00457 -0.00459 2.08140 A17 2.09844 -0.00001 0.00000 0.00214 0.00214 2.10058 A18 2.09876 -0.00001 0.00000 0.00245 0.00245 2.10121 A19 2.09638 -0.00001 0.00000 0.00119 0.00118 2.09756 A20 2.09643 0.00000 0.00000 0.00496 0.00497 2.10140 A21 2.09037 0.00001 0.00000 -0.00615 -0.00615 2.08422 A22 2.11141 -0.00007 0.00000 0.00775 0.00775 2.11916 A23 2.08274 0.00005 0.00000 -0.00386 -0.00386 2.07888 A24 2.08903 0.00002 0.00000 -0.00388 -0.00389 2.08515 A25 2.17734 -0.00006 0.00000 0.04004 0.04004 2.21738 A26 2.02456 0.00009 0.00000 -0.01211 -0.01212 2.01245 A27 2.08128 -0.00003 0.00000 -0.02796 -0.02797 2.05331 A28 2.12178 -0.00008 0.00000 -0.00069 -0.00069 2.12109 A29 2.13044 0.00001 0.00000 0.02699 0.02699 2.15743 A30 2.03096 0.00008 0.00000 -0.02630 -0.02630 2.00467 D1 -1.39176 0.00002 0.00000 0.00163 0.00157 -1.39019 D2 1.72713 -0.00001 0.00000 0.01209 0.01210 1.73922 D3 0.73917 -0.00002 0.00000 0.03374 0.03373 0.77290 D4 -2.42512 -0.00005 0.00000 0.04420 0.04425 -2.38087 D5 2.75389 0.00010 0.00000 -0.02802 -0.02804 2.72585 D6 -0.41041 0.00007 0.00000 -0.01755 -0.01752 -0.42792 D7 3.06596 -0.00018 0.00000 -0.35071 -0.35069 2.71527 D8 -0.07818 -0.00022 0.00000 -0.35900 -0.35901 -0.43719 D9 0.93178 -0.00017 0.00000 -0.37910 -0.37921 0.55257 D10 -2.21236 -0.00021 0.00000 -0.38739 -0.38753 -2.59989 D11 -1.07874 -0.00030 0.00000 -0.32788 -0.32774 -1.40648 D12 2.06030 -0.00033 0.00000 -0.33616 -0.33606 1.72424 D13 3.11839 0.00000 0.00000 0.00458 0.00455 3.12294 D14 -0.02610 -0.00000 0.00000 0.00833 0.00830 -0.01780 D15 -0.00112 0.00004 0.00000 -0.00586 -0.00583 -0.00695 D16 3.13758 0.00003 0.00000 -0.00211 -0.00208 3.13550 D17 -3.11872 -0.00001 0.00000 -0.00288 -0.00287 -3.12159 D18 0.02490 0.00002 0.00000 -0.00643 -0.00642 0.01848 D19 0.00068 -0.00004 0.00000 0.00757 0.00754 0.00822 D20 -3.13888 -0.00002 0.00000 0.00402 0.00399 -3.13490 D21 0.00080 -0.00002 0.00000 0.00257 0.00259 0.00339 D22 3.13836 -0.00002 0.00000 0.00639 0.00639 -3.13844 D23 -3.13788 -0.00001 0.00000 -0.00119 -0.00118 -3.13906 D24 -0.00033 -0.00002 0.00000 0.00263 0.00262 0.00229 D25 -0.00003 0.00000 0.00000 -0.00082 -0.00081 -0.00084 D26 3.13862 -0.00001 0.00000 0.00333 0.00332 -3.14125 D27 -3.13757 0.00001 0.00000 -0.00463 -0.00463 3.14099 D28 0.00108 -0.00000 0.00000 -0.00048 -0.00049 0.00058 D29 -0.00041 -0.00000 0.00000 0.00251 0.00250 0.00209 D30 3.13841 -0.00001 0.00000 0.00172 0.00170 3.14011 D31 -3.13905 0.00000 0.00000 -0.00163 -0.00164 -3.14068 D32 -0.00023 0.00000 0.00000 -0.00242 -0.00243 -0.00266 D33 0.00007 0.00002 0.00000 -0.00600 -0.00602 -0.00595 D34 3.13963 0.00000 0.00000 -0.00244 -0.00246 3.13717 D35 -3.13875 0.00003 0.00000 -0.00523 -0.00525 3.13918 D36 0.00080 0.00000 0.00000 -0.00167 -0.00169 -0.00088 D37 3.13736 -0.00011 0.00000 -0.01527 -0.01525 3.12211 D38 -0.00381 -0.00012 0.00000 -0.01574 -0.01572 -0.01953 D39 -0.00160 -0.00008 0.00000 -0.00676 -0.00678 -0.00838 D40 3.14041 -0.00008 0.00000 -0.00723 -0.00725 3.13316 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.997728 0.001800 NO RMS Displacement 0.166019 0.001200 NO Predicted change in Energy=-4.055612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127150 0.035624 0.046107 2 6 0 -0.065525 0.007349 1.545916 3 6 0 1.169707 0.002672 2.218202 4 6 0 1.238791 -0.001298 3.611565 5 6 0 0.065534 -0.004791 4.374043 6 6 0 -1.170981 -0.003229 3.724159 7 6 0 -1.230849 -0.000756 2.328232 8 1 0 -2.201511 -0.003751 1.833338 9 1 0 -2.094272 -0.007274 4.298244 10 1 0 0.116075 -0.007568 5.459790 11 1 0 2.210304 -0.001881 4.099557 12 1 0 2.089650 0.002969 1.634533 13 6 0 0.084431 1.398257 -0.562501 14 6 0 0.521747 1.667812 -1.783611 15 1 0 0.624513 2.690435 -2.137813 16 1 0 0.804388 0.901397 -2.506751 17 1 0 -0.164178 2.243289 0.085470 18 1 0 0.606417 -0.678021 -0.370906 19 1 0 -1.091864 -0.385217 -0.291122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501341 0.000000 3 C 2.530004 1.406338 0.000000 4 C 3.818330 2.442993 1.395080 0.000000 5 C 4.332412 2.831188 2.422170 1.399256 0.000000 6 C 3.823502 2.442721 2.783301 2.412402 1.396897 7 C 2.535265 1.403589 2.403078 2.783175 2.421976 8 H 2.738380 2.155266 3.393122 3.872696 3.405096 9 H 4.685305 3.419260 3.870430 3.403068 2.161137 10 H 5.419316 3.918113 3.408539 2.162514 1.086926 11 H 4.679268 3.420608 2.149967 1.087186 2.162264 12 H 2.727337 2.157000 1.089479 2.152355 3.406174 13 C 1.507295 2.530323 3.295116 4.551277 5.132092 14 C 2.536331 3.766667 4.382585 5.692803 6.397065 15 H 3.518881 4.609226 5.147443 6.377939 7.069722 16 H 2.852089 4.240305 4.823520 6.199787 6.979428 17 H 2.208326 2.672464 3.368703 4.409063 4.847525 18 H 1.105128 2.143699 2.735712 4.088756 4.822897 19 H 1.105216 2.140605 3.400275 4.561832 4.821625 6 7 8 9 10 6 C 0.000000 7 C 1.397213 0.000000 8 H 2.153415 1.089548 0.000000 9 H 1.087224 2.150928 2.467240 0.000000 10 H 2.160775 3.408945 4.303763 2.496963 0.000000 11 H 3.402060 3.870287 4.959825 4.309162 2.497210 12 H 3.872762 3.392188 4.295769 4.959905 4.304381 13 C 4.681418 3.470380 3.595998 5.509002 6.184281 14 C 5.999437 4.771055 4.826239 6.829234 7.445692 15 H 6.696443 5.534477 5.569119 7.489476 8.078446 16 H 6.598839 5.322887 5.356407 7.452239 8.047718 17 H 4.393240 3.347164 3.500708 5.151481 5.833370 18 H 4.514870 3.334603 3.632876 5.435493 5.889564 19 H 4.034186 2.651064 2.426966 4.712743 5.888525 11 12 13 14 15 11 H 0.000000 12 H 2.467979 0.000000 13 C 5.311732 3.285527 0.000000 14 C 6.344349 4.112631 1.324770 0.000000 15 H 6.976251 4.857952 2.107847 1.087096 0.000000 16 H 6.814383 4.428240 2.131975 1.090967 1.835518 17 H 5.176084 3.535303 1.093504 2.072470 2.401033 18 H 4.797359 2.585636 2.149444 2.739678 3.803785 19 H 5.507206 3.739100 2.153624 3.007688 3.976914 16 17 18 19 16 H 0.000000 17 H 3.075452 0.000000 18 H 2.663755 3.055510 0.000000 19 H 3.187500 2.812732 1.725183 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448102 0.329798 0.697110 2 6 0 0.004041 0.148765 0.361645 3 6 0 0.572278 -1.135148 0.281270 4 6 0 1.915020 -1.316136 -0.051197 5 6 0 2.731050 -0.209279 -0.309809 6 6 0 2.185319 1.074249 -0.231981 7 6 0 0.839855 1.246335 0.103155 8 1 0 0.427257 2.252865 0.164600 9 1 0 2.802743 1.947439 -0.427896 10 1 0 3.777493 -0.347047 -0.569395 11 1 0 2.321783 -2.322791 -0.107438 12 1 0 -0.053251 -2.004059 0.482939 13 6 0 -2.389199 0.105730 -0.458775 14 6 0 -3.665385 -0.243569 -0.392788 15 1 0 -4.268827 -0.364218 -1.288935 16 1 0 -4.192421 -0.431520 0.543756 17 1 0 -1.956622 0.262253 -1.450808 18 1 0 -1.722589 -0.334243 1.536760 19 1 0 -1.604835 1.336849 1.124644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3666453 0.9112621 0.8100216 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 390.2159537112 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.73D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999930 0.009221 0.000434 0.007392 Ang= 1.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.953586613 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604035 -0.014792761 -0.012483525 2 6 0.001696450 -0.000608428 0.013882643 3 6 -0.000564465 0.000719623 -0.002974168 4 6 -0.001839295 -0.000012620 0.000179304 5 6 0.000293964 0.000431247 -0.002339418 6 6 0.001274655 -0.000264812 -0.000427413 7 6 -0.000016227 0.000739451 -0.002661081 8 1 0.000717005 -0.000011537 0.000448825 9 1 0.000433727 -0.000127340 0.000365909 10 1 -0.000006172 -0.000089302 -0.000202199 11 1 -0.000334956 -0.000234240 0.000340584 12 1 -0.000701209 0.000141537 0.000519239 13 6 -0.003718656 0.007179190 0.010313196 14 6 0.005720379 0.000090411 -0.012666874 15 1 -0.000697385 0.000440295 0.001131393 16 1 -0.000601190 -0.001117022 0.002628903 17 1 -0.000987796 -0.002031925 -0.000480379 18 1 0.000214796 0.004390262 0.001580600 19 1 -0.000279588 0.005157972 0.002844463 ------------------------------------------------------------------- Cartesian Forces: Max 0.014792761 RMS 0.004269108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009549895 RMS 0.001889160 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.29D-04 DEPred=-4.06D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 8.4853D-01 2.6530D+00 Trust test= 1.06D+00 RLast= 8.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00238 0.01160 0.01492 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01797 0.03266 0.03293 0.04194 Eigenvalues --- 0.07737 0.10530 0.13483 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16154 Eigenvalues --- 0.16992 0.21960 0.22000 0.22008 0.22939 Eigenvalues --- 0.24988 0.25113 0.28686 0.33101 0.34776 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34825 0.34945 0.38205 0.38375 Eigenvalues --- 0.41439 0.41787 0.41792 0.42937 0.53129 Eigenvalues --- 1.87695 RFO step: Lambda=-3.27514548D-04 EMin= 2.11354980D-04 Quartic linear search produced a step of 0.08191. Iteration 1 RMS(Cart)= 0.09242499 RMS(Int)= 0.00586106 Iteration 2 RMS(Cart)= 0.00805229 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00004696 RMS(Int)= 0.00001393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83712 0.00715 -0.00207 -0.00643 -0.00850 2.82862 R2 2.84838 0.00371 -0.00240 -0.01410 -0.01650 2.83188 R3 2.08839 -0.00329 0.00099 0.00462 0.00561 2.09400 R4 2.08856 -0.00259 0.00111 0.00501 0.00612 2.09468 R5 2.65759 -0.00319 0.00066 0.00263 0.00330 2.66089 R6 2.65240 -0.00275 0.00049 0.00185 0.00234 2.65474 R7 2.63632 -0.00095 0.00000 -0.00017 -0.00017 2.63615 R8 2.05882 -0.00087 0.00020 0.00075 0.00095 2.05976 R9 2.64421 -0.00218 0.00040 0.00168 0.00208 2.64629 R10 2.05448 -0.00015 0.00001 0.00002 0.00003 2.05452 R11 2.63975 -0.00172 0.00021 0.00067 0.00088 2.64064 R12 2.05399 -0.00020 0.00002 0.00003 0.00005 2.05404 R13 2.64035 -0.00114 0.00015 0.00065 0.00081 2.64116 R14 2.05456 -0.00017 0.00002 0.00006 0.00009 2.05464 R15 2.05895 -0.00084 0.00023 0.00095 0.00118 2.06013 R16 2.50345 0.00955 -0.00123 -0.00474 -0.00597 2.49748 R17 2.06642 -0.00163 0.00060 0.00305 0.00365 2.07007 R18 2.05431 -0.00002 0.00009 0.00064 0.00073 2.05504 R19 2.06163 -0.00111 0.00032 0.00119 0.00151 2.06314 A1 1.99833 -0.00092 0.00118 0.00267 0.00379 2.00211 A2 1.91511 0.00031 0.00052 0.00443 0.00489 1.92000 A3 1.91078 0.00008 0.00012 0.00056 0.00065 1.91143 A4 1.91585 -0.00084 0.00106 0.00425 0.00526 1.92111 A5 1.92150 -0.00105 0.00114 0.00179 0.00291 1.92441 A6 1.79094 0.00283 -0.00454 -0.01561 -0.02014 1.77081 A7 2.11025 -0.00112 0.00042 0.00138 0.00180 2.11205 A8 2.12096 -0.00132 0.00066 0.00283 0.00348 2.12445 A9 2.05191 0.00244 -0.00107 -0.00415 -0.00523 2.04668 A10 2.11877 -0.00135 0.00063 0.00236 0.00299 2.12176 A11 2.07779 0.00074 -0.00042 -0.00177 -0.00219 2.07560 A12 2.08663 0.00061 -0.00021 -0.00060 -0.00081 2.08582 A13 2.09755 -0.00016 0.00009 0.00044 0.00052 2.09807 A14 2.08582 0.00055 -0.00040 -0.00169 -0.00209 2.08373 A15 2.09981 -0.00039 0.00031 0.00126 0.00157 2.10138 A16 2.08140 0.00070 -0.00038 -0.00151 -0.00189 2.07951 A17 2.10058 -0.00035 0.00018 0.00070 0.00088 2.10145 A18 2.10121 -0.00034 0.00020 0.00081 0.00101 2.10222 A19 2.09756 -0.00026 0.00010 0.00035 0.00045 2.09801 A20 2.10140 -0.00042 0.00041 0.00173 0.00214 2.10354 A21 2.08422 0.00069 -0.00050 -0.00208 -0.00259 2.08163 A22 2.11916 -0.00137 0.00064 0.00248 0.00312 2.12228 A23 2.07888 0.00076 -0.00032 -0.00115 -0.00147 2.07741 A24 2.08515 0.00061 -0.00032 -0.00134 -0.00166 2.08349 A25 2.21738 -0.00529 0.00328 0.01378 0.01706 2.23443 A26 2.01245 0.00140 -0.00099 -0.00592 -0.00691 2.00554 A27 2.05331 0.00389 -0.00229 -0.00786 -0.01015 2.04316 A28 2.12109 -0.00004 -0.00006 0.00007 0.00002 2.12111 A29 2.15743 -0.00274 0.00221 0.00842 0.01063 2.16806 A30 2.00467 0.00278 -0.00215 -0.00849 -0.01065 1.99402 D1 -1.39019 0.00009 0.00013 0.00787 0.00797 -1.38222 D2 1.73922 -0.00014 0.00099 0.01394 0.01493 1.75415 D3 0.77290 -0.00146 0.00276 0.01897 0.02173 0.79463 D4 -2.38087 -0.00169 0.00362 0.02504 0.02869 -2.35218 D5 2.72585 0.00210 -0.00230 0.00309 0.00078 2.72663 D6 -0.42792 0.00187 -0.00143 0.00916 0.00773 -0.42019 D7 2.71527 -0.00067 -0.02873 -0.17117 -0.19989 2.51538 D8 -0.43719 -0.00070 -0.02941 -0.17110 -0.20050 -0.63769 D9 0.55257 0.00027 -0.03106 -0.18238 -0.21346 0.33911 D10 -2.59989 0.00024 -0.03174 -0.18230 -0.21407 -2.81396 D11 -1.40648 -0.00209 -0.02685 -0.16702 -0.19384 -1.60033 D12 1.72424 -0.00212 -0.02753 -0.16694 -0.19445 1.52979 D13 3.12294 -0.00001 0.00037 0.00284 0.00320 3.12614 D14 -0.01780 -0.00008 0.00068 0.00517 0.00584 -0.01196 D15 -0.00695 0.00023 -0.00048 -0.00304 -0.00351 -0.01045 D16 3.13550 0.00016 -0.00017 -0.00071 -0.00087 3.13463 D17 -3.12159 -0.00002 -0.00023 -0.00174 -0.00197 -3.12355 D18 0.01848 0.00015 -0.00053 -0.00372 -0.00424 0.01424 D19 0.00822 -0.00026 0.00062 0.00418 0.00478 0.01300 D20 -3.13490 -0.00009 0.00033 0.00220 0.00251 -3.13239 D21 0.00339 -0.00013 0.00021 0.00107 0.00128 0.00467 D22 -3.13844 -0.00020 0.00052 0.00304 0.00357 -3.13487 D23 -3.13906 -0.00006 -0.00010 -0.00128 -0.00137 -3.14043 D24 0.00229 -0.00012 0.00021 0.00070 0.00091 0.00320 D25 -0.00084 0.00003 -0.00007 -0.00007 -0.00014 -0.00098 D26 -3.14125 -0.00007 0.00027 0.00157 0.00184 -3.13941 D27 3.14099 0.00010 -0.00038 -0.00206 -0.00244 3.13855 D28 0.00058 -0.00000 -0.00004 -0.00042 -0.00046 0.00012 D29 0.00209 -0.00006 0.00020 0.00118 0.00138 0.00347 D30 3.14011 -0.00006 0.00014 0.00076 0.00090 3.14101 D31 -3.14068 0.00004 -0.00013 -0.00046 -0.00060 -3.14128 D32 -0.00266 0.00004 -0.00020 -0.00088 -0.00108 -0.00375 D33 -0.00595 0.00019 -0.00049 -0.00334 -0.00384 -0.00979 D34 3.13717 0.00001 -0.00020 -0.00135 -0.00156 3.13561 D35 3.13918 0.00019 -0.00043 -0.00293 -0.00337 3.13581 D36 -0.00088 0.00002 -0.00014 -0.00095 -0.00109 -0.00197 D37 3.12211 -0.00025 -0.00125 -0.00329 -0.00454 3.11757 D38 -0.01953 -0.00029 -0.00129 -0.00388 -0.00516 -0.02469 D39 -0.00838 -0.00021 -0.00056 -0.00339 -0.00394 -0.01233 D40 3.13316 -0.00024 -0.00059 -0.00397 -0.00456 3.12859 Item Value Threshold Converged? Maximum Force 0.009550 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.521837 0.001800 NO RMS Displacement 0.093842 0.001200 NO Predicted change in Energy=-2.392122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188246 0.032950 0.040168 2 6 0 -0.095606 0.010689 1.533975 3 6 0 1.153781 0.007912 2.183381 4 6 0 1.253597 0.005625 3.574795 5 6 0 0.096963 0.000394 4.364207 6 6 0 -1.153159 -0.001293 3.739849 7 6 0 -1.242562 -0.001986 2.345072 8 1 0 -2.224807 -0.008988 1.872180 9 1 0 -2.065664 -0.005882 4.331007 10 1 0 0.171064 0.000645 5.448631 11 1 0 2.236619 0.009876 4.039187 12 1 0 2.061519 0.010886 1.580010 13 6 0 0.020056 1.380970 -0.580438 14 6 0 0.620629 1.667479 -1.722313 15 1 0 0.693865 2.689912 -2.085471 16 1 0 1.080532 0.924951 -2.377364 17 1 0 -0.390879 2.220409 -0.009079 18 1 0 0.520539 -0.699492 -0.394606 19 1 0 -1.163013 -0.389042 -0.276739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496843 0.000000 3 C 2.528839 1.408085 0.000000 4 C 3.817493 2.446491 1.394992 0.000000 5 C 4.333557 2.836794 2.423411 1.400357 0.000000 6 C 3.823594 2.446312 2.782921 2.412419 1.397365 7 C 2.534835 1.404830 2.401813 2.782641 2.423064 8 H 2.739637 2.155984 3.392932 3.872778 3.406010 9 H 4.683749 3.421226 3.870053 3.404333 2.162891 10 H 5.420482 3.923741 3.409933 2.164062 1.086954 11 H 4.676821 3.422770 2.148617 1.087203 2.164222 12 H 2.726361 2.157616 1.089979 2.152193 3.407542 13 C 1.498566 2.522259 3.287753 4.547435 5.134337 14 C 2.536198 3.723084 4.277015 5.587644 6.332386 15 H 3.515097 4.571859 5.062386 6.289461 7.013426 16 H 2.872268 4.185421 4.652604 6.025223 6.875390 17 H 2.197376 2.711285 3.476780 4.522580 4.928700 18 H 1.108096 2.145557 2.747259 4.097647 4.828618 19 H 1.108458 2.139587 3.402543 4.563999 4.824685 6 7 8 9 10 6 C 0.000000 7 C 1.397640 0.000000 8 H 2.153295 1.090174 0.000000 9 H 1.087269 2.149756 2.463974 0.000000 10 H 2.161829 3.410342 4.304799 2.500416 0.000000 11 H 3.402987 3.869738 4.959899 4.312198 2.500627 12 H 3.872881 3.391525 4.296319 4.960031 4.305829 13 C 4.685292 3.473525 3.603710 5.513245 6.186904 14 C 5.980496 4.775166 4.881334 6.830738 7.375831 15 H 6.677457 5.534056 5.609430 7.486889 8.016744 16 H 6.577811 5.343911 5.464077 7.467747 7.932697 17 H 4.423968 3.347601 3.445669 5.157288 5.918592 18 H 4.514694 3.331797 3.626574 5.431478 5.895400 19 H 4.035273 2.651421 2.426871 4.710936 5.891646 11 12 13 14 15 11 H 0.000000 12 H 2.465403 0.000000 13 C 5.304148 3.272956 0.000000 14 C 6.209183 3.965577 1.321610 0.000000 15 H 6.861058 4.741668 2.105344 1.087482 0.000000 16 H 6.583770 4.178356 2.135769 1.091766 1.830246 17 H 5.308358 3.663530 1.095434 2.064957 2.389248 18 H 4.806937 2.603529 2.147869 2.715765 3.791719 19 H 5.508526 3.742335 2.150541 3.082262 4.024856 16 17 18 19 16 H 0.000000 17 H 3.074417 0.000000 18 H 2.623688 3.083040 0.000000 19 H 3.342559 2.734422 1.715990 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445353 0.403128 0.693471 2 6 0 -0.003723 0.180465 0.357817 3 6 0 0.533380 -1.119486 0.291860 4 6 0 1.870624 -1.341291 -0.037660 5 6 0 2.718485 -0.260001 -0.307741 6 6 0 2.206739 1.038703 -0.243620 7 6 0 0.866231 1.250600 0.090348 8 1 0 0.482627 2.269752 0.141914 9 1 0 2.845204 1.894579 -0.448544 10 1 0 3.760454 -0.429301 -0.566790 11 1 0 2.246644 -2.360325 -0.084439 12 1 0 -0.116134 -1.969459 0.500980 13 6 0 -2.395038 0.181185 -0.444308 14 6 0 -3.612833 -0.330371 -0.400289 15 1 0 -4.223097 -0.423876 -1.295527 16 1 0 -4.094377 -0.691900 0.510406 17 1 0 -2.021983 0.496386 -1.424845 18 1 0 -1.734736 -0.225916 1.558593 19 1 0 -1.575673 1.422466 1.108975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905873 0.9234866 0.8165817 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 390.5755518511 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.75D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999968 0.007094 0.000271 0.003729 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.953798748 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001225944 -0.021241801 -0.016741024 2 6 0.002504705 -0.001068200 0.019139940 3 6 -0.000877158 0.001111639 -0.004174947 4 6 -0.002528714 0.000004224 0.000303321 5 6 0.000361185 0.000616717 -0.003250486 6 6 0.001709539 -0.000408203 -0.000684961 7 6 -0.000118118 0.001118859 -0.003703899 8 1 0.001010146 -0.000003202 0.000590227 9 1 0.000604865 -0.000184959 0.000521650 10 1 -0.000010250 -0.000124220 -0.000259208 11 1 -0.000434377 -0.000353106 0.000505338 12 1 -0.000933453 0.000179066 0.000741826 13 6 -0.008125778 0.010467170 0.012649290 14 6 0.010268764 0.000704468 -0.016358206 15 1 -0.001036221 0.000482414 0.001515268 16 1 -0.001561201 -0.001711492 0.003438814 17 1 -0.000567884 -0.002893334 -0.000579220 18 1 0.000809258 0.006201757 0.002612168 19 1 0.000150636 0.007102204 0.003734109 ------------------------------------------------------------------- Cartesian Forces: Max 0.021241801 RMS 0.005946721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013225513 RMS 0.002642137 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.12D-04 DEPred=-2.39D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 1.4270D+00 1.5017D+00 Trust test= 8.87D-01 RLast= 5.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00242 0.01157 0.01494 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01768 0.01797 0.03292 0.03319 0.04089 Eigenvalues --- 0.06768 0.10406 0.13529 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16143 Eigenvalues --- 0.16457 0.21811 0.21999 0.22005 0.22825 Eigenvalues --- 0.24249 0.25003 0.27775 0.32159 0.34787 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34820 0.34943 0.38079 0.38209 Eigenvalues --- 0.39609 0.41780 0.41787 0.41893 0.50209 Eigenvalues --- 0.84754 RFO step: Lambda=-1.47237473D-03 EMin= 1.06044878D-03 Quartic linear search produced a step of -0.02811. Iteration 1 RMS(Cart)= 0.05539869 RMS(Int)= 0.00143085 Iteration 2 RMS(Cart)= 0.00221288 RMS(Int)= 0.00004101 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00004095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82862 0.00978 0.00024 0.01640 0.01664 2.84527 R2 2.83188 0.00592 0.00046 -0.00804 -0.00758 2.82430 R3 2.09400 -0.00461 -0.00016 -0.00163 -0.00179 2.09221 R4 2.09468 -0.00390 -0.00017 -0.00165 -0.00182 2.09286 R5 2.66089 -0.00442 -0.00009 -0.00273 -0.00282 2.65807 R6 2.65474 -0.00383 -0.00007 -0.00245 -0.00252 2.65223 R7 2.63615 -0.00129 0.00000 -0.00078 -0.00078 2.63538 R8 2.05976 -0.00119 -0.00003 -0.00111 -0.00114 2.05862 R9 2.64629 -0.00300 -0.00006 -0.00128 -0.00134 2.64495 R10 2.05452 -0.00018 -0.00000 -0.00030 -0.00030 2.05421 R11 2.64064 -0.00233 -0.00002 -0.00163 -0.00166 2.63898 R12 2.05404 -0.00026 -0.00000 -0.00031 -0.00031 2.05373 R13 2.64116 -0.00159 -0.00002 -0.00026 -0.00028 2.64088 R14 2.05464 -0.00022 -0.00000 -0.00029 -0.00030 2.05435 R15 2.06013 -0.00117 -0.00003 -0.00087 -0.00090 2.05923 R16 2.49748 0.01323 0.00017 0.00549 0.00566 2.50314 R17 2.07007 -0.00231 -0.00010 0.00044 0.00033 2.07040 R18 2.05504 -0.00012 -0.00002 0.00099 0.00097 2.05601 R19 2.06314 -0.00156 -0.00004 -0.00148 -0.00152 2.06162 A1 2.00211 -0.00117 -0.00011 -0.01313 -0.01336 1.98875 A2 1.92000 0.00028 -0.00014 0.00760 0.00742 1.92742 A3 1.91143 0.00006 -0.00002 -0.00081 -0.00109 1.91034 A4 1.92111 -0.00112 -0.00015 -0.00312 -0.00322 1.91788 A5 1.92441 -0.00142 -0.00008 -0.01384 -0.01405 1.91036 A6 1.77081 0.00398 0.00057 0.02823 0.02878 1.79958 A7 2.11205 -0.00159 -0.00005 -0.00308 -0.00313 2.10892 A8 2.12445 -0.00184 -0.00010 -0.00180 -0.00190 2.12254 A9 2.04668 0.00343 0.00015 0.00489 0.00504 2.05172 A10 2.12176 -0.00188 -0.00008 -0.00316 -0.00325 2.11851 A11 2.07560 0.00105 0.00006 0.00129 0.00135 2.07695 A12 2.08582 0.00084 0.00002 0.00186 0.00189 2.08771 A13 2.09807 -0.00024 -0.00001 0.00011 0.00009 2.09817 A14 2.08373 0.00078 0.00006 0.00101 0.00107 2.08480 A15 2.10138 -0.00054 -0.00004 -0.00112 -0.00116 2.10021 A16 2.07951 0.00098 0.00005 0.00146 0.00151 2.08102 A17 2.10145 -0.00050 -0.00002 -0.00073 -0.00075 2.10071 A18 2.10222 -0.00048 -0.00003 -0.00073 -0.00076 2.10146 A19 2.09801 -0.00037 -0.00001 -0.00047 -0.00049 2.09752 A20 2.10354 -0.00060 -0.00006 -0.00098 -0.00104 2.10250 A21 2.08163 0.00097 0.00007 0.00146 0.00153 2.08316 A22 2.12228 -0.00191 -0.00009 -0.00281 -0.00290 2.11938 A23 2.07741 0.00105 0.00004 0.00189 0.00193 2.07934 A24 2.08349 0.00086 0.00005 0.00092 0.00097 2.08446 A25 2.23443 -0.00755 -0.00048 -0.00908 -0.00957 2.22486 A26 2.00554 0.00210 0.00019 -0.00310 -0.00292 2.00262 A27 2.04316 0.00546 0.00029 0.01228 0.01255 2.05571 A28 2.12111 0.00005 -0.00000 0.00073 0.00073 2.12184 A29 2.16806 -0.00399 -0.00030 -0.00934 -0.00964 2.15842 A30 1.99402 0.00394 0.00030 0.00861 0.00891 2.00293 D1 -1.38222 0.00018 -0.00022 0.02441 0.02422 -1.35800 D2 1.75415 -0.00018 -0.00042 0.02567 0.02528 1.77943 D3 0.79463 -0.00199 -0.00061 0.01640 0.01575 0.81038 D4 -2.35218 -0.00235 -0.00081 0.01766 0.01680 -2.33538 D5 2.72663 0.00290 -0.00002 0.05330 0.05330 2.77993 D6 -0.42019 0.00254 -0.00022 0.05456 0.05436 -0.36583 D7 2.51538 -0.00061 0.00562 -0.11482 -0.10925 2.40613 D8 -0.63769 -0.00057 0.00564 -0.10382 -0.09826 -0.73595 D9 0.33911 0.00082 0.00600 -0.11245 -0.10647 0.23264 D10 -2.81396 0.00086 0.00602 -0.10144 -0.09548 -2.90944 D11 -1.60033 -0.00257 0.00545 -0.13704 -0.13148 -1.73180 D12 1.52979 -0.00252 0.00547 -0.12604 -0.12049 1.40930 D13 3.12614 -0.00002 -0.00009 0.00294 0.00285 3.12899 D14 -0.01196 -0.00014 -0.00016 0.00512 0.00496 -0.00700 D15 -0.01045 0.00035 0.00010 0.00176 0.00186 -0.00860 D16 3.13463 0.00022 0.00002 0.00394 0.00397 3.13860 D17 -3.12355 -0.00003 0.00006 -0.00167 -0.00162 -3.12517 D18 0.01424 0.00022 0.00012 -0.00150 -0.00138 0.01286 D19 0.01300 -0.00039 -0.00013 -0.00048 -0.00062 0.01239 D20 -3.13239 -0.00014 -0.00007 -0.00031 -0.00038 -3.13277 D21 0.00467 -0.00019 -0.00004 -0.00194 -0.00197 0.00270 D22 -3.13487 -0.00030 -0.00010 -0.00078 -0.00088 -3.13575 D23 -3.14043 -0.00007 0.00004 -0.00414 -0.00410 3.13865 D24 0.00320 -0.00017 -0.00003 -0.00298 -0.00300 0.00020 D25 -0.00098 0.00004 0.00000 0.00074 0.00075 -0.00023 D26 -3.13941 -0.00010 -0.00005 0.00032 0.00027 -3.13914 D27 3.13855 0.00015 0.00007 -0.00043 -0.00036 3.13819 D28 0.00012 0.00000 0.00001 -0.00085 -0.00084 -0.00072 D29 0.00347 -0.00008 -0.00004 0.00051 0.00047 0.00395 D30 3.14101 -0.00008 -0.00003 0.00026 0.00023 3.14124 D31 -3.14128 0.00006 0.00002 0.00094 0.00095 -3.14033 D32 -0.00375 0.00006 0.00003 0.00068 0.00071 -0.00303 D33 -0.00979 0.00029 0.00011 -0.00061 -0.00050 -0.01029 D34 3.13561 0.00003 0.00004 -0.00078 -0.00074 3.13487 D35 3.13581 0.00029 0.00009 -0.00035 -0.00026 3.13556 D36 -0.00197 0.00003 0.00003 -0.00052 -0.00049 -0.00247 D37 3.11757 -0.00009 0.00013 0.00766 0.00781 3.12538 D38 -0.02469 -0.00009 0.00015 0.00646 0.00663 -0.01806 D39 -0.01233 -0.00011 0.00011 -0.00347 -0.00338 -0.01571 D40 3.12859 -0.00012 0.00013 -0.00466 -0.00456 3.12404 Item Value Threshold Converged? Maximum Force 0.013226 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.240875 0.001800 NO RMS Displacement 0.055737 0.001200 NO Predicted change in Energy=-8.000554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230197 0.026254 0.027265 2 6 0 -0.116378 0.009819 1.528517 3 6 0 1.142296 0.023207 2.156259 4 6 0 1.260844 0.023225 3.545792 5 6 0 0.115731 0.006493 4.350437 6 6 0 -1.142775 -0.009881 3.745394 7 6 0 -1.252483 -0.014266 2.352223 8 1 0 -2.240494 -0.033466 1.892979 9 1 0 -2.045402 -0.023362 4.351115 10 1 0 0.205332 0.008766 5.433521 11 1 0 2.249292 0.039308 3.997868 12 1 0 2.040019 0.039092 1.539347 13 6 0 -0.010774 1.372762 -0.583035 14 6 0 0.682054 1.659459 -1.674992 15 1 0 0.767428 2.679377 -2.044056 16 1 0 1.207998 0.912323 -2.271118 17 1 0 -0.487658 2.201723 -0.048462 18 1 0 0.466074 -0.708495 -0.421214 19 1 0 -1.225680 -0.356322 -0.271388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505650 0.000000 3 C 2.533054 1.406592 0.000000 4 C 3.821419 2.442605 1.394581 0.000000 5 C 4.337034 2.831452 2.422505 1.399649 0.000000 6 C 3.828654 2.443036 2.783523 2.412120 1.396489 7 C 2.540106 1.403497 2.403076 2.782593 2.421837 8 H 2.743310 2.155592 3.393494 3.872257 3.404775 9 H 4.689681 3.418961 3.870528 3.403231 2.161340 10 H 5.423799 3.918234 3.408601 2.162831 1.086787 11 H 4.681210 3.419790 2.148772 1.087043 2.162745 12 H 2.727717 2.156624 1.089375 2.152484 3.406783 13 C 1.494556 2.515436 3.264138 4.526088 5.120726 14 C 2.529276 3.690701 4.191375 5.501712 6.273659 15 H 3.510654 4.546530 4.983815 6.208462 6.961218 16 H 2.852383 4.123798 4.516250 5.884703 6.771895 17 H 2.191959 2.725647 3.501924 4.552117 4.953122 18 H 1.107151 2.157933 2.763337 4.111473 4.837623 19 H 1.107494 2.145755 3.412451 4.571402 4.826207 6 7 8 9 10 6 C 0.000000 7 C 1.397491 0.000000 8 H 2.153366 1.089698 0.000000 9 H 1.087113 2.150436 2.465886 0.000000 10 H 2.160443 3.408834 4.303404 2.497687 0.000000 11 H 3.401806 3.869554 4.959238 4.309654 2.497961 12 H 3.872883 3.391782 4.295709 4.959900 4.304834 13 C 4.682780 3.475835 3.616597 5.516766 6.173017 14 C 5.957959 4.770979 4.913013 6.825310 7.313208 15 H 6.663237 5.537420 5.648660 7.490996 7.960043 16 H 6.524953 5.318629 5.488745 7.437344 7.821971 17 H 4.440013 3.355421 3.440595 5.170478 5.944866 18 H 4.520739 3.335768 3.624454 5.436179 5.904268 19 H 4.032547 2.645951 2.412171 4.706415 5.892968 11 12 13 14 15 11 H 0.000000 12 H 2.467411 0.000000 13 C 5.279268 3.238662 0.000000 14 C 6.104298 3.847289 1.324604 0.000000 15 H 6.758012 4.629403 2.108892 1.087993 0.000000 16 H 6.414564 3.996804 2.132377 1.090961 1.835248 17 H 5.342257 3.686090 1.095611 2.075542 2.405367 18 H 4.823625 2.622973 2.141307 2.688087 3.768568 19 H 5.518921 3.754983 2.136083 3.110133 4.041077 16 17 18 19 16 H 0.000000 17 H 3.078636 0.000000 18 H 2.568978 3.085112 0.000000 19 H 3.395757 2.671697 1.734504 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449613 0.465302 0.688562 2 6 0 -0.004593 0.207002 0.353631 3 6 0 0.500571 -1.104808 0.303987 4 6 0 1.833260 -1.358041 -0.019539 5 6 0 2.703389 -0.298462 -0.300933 6 6 0 2.220873 1.011173 -0.253849 7 6 0 0.885066 1.256286 0.075575 8 1 0 0.523046 2.283338 0.114882 9 1 0 2.879263 1.849182 -0.468509 10 1 0 3.741824 -0.493221 -0.555546 11 1 0 2.189096 -2.384613 -0.054069 12 1 0 -0.168841 -1.937023 0.518571 13 6 0 -2.389562 0.214042 -0.445925 14 6 0 -3.568903 -0.387102 -0.397375 15 1 0 -4.184579 -0.506262 -1.286461 16 1 0 -4.000370 -0.799564 0.515809 17 1 0 -2.041616 0.578152 -1.418920 18 1 0 -1.754790 -0.131524 1.569726 19 1 0 -1.565960 1.509188 1.039715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2332197 0.9357610 0.8234516 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.0099853997 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.74D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 0.010228 0.000620 0.002819 Ang= 1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.955055424 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002185139 -0.018235409 -0.010914426 2 6 0.002147775 -0.002067522 0.012892285 3 6 -0.000853854 0.001107790 -0.003453866 4 6 -0.001874961 0.000087214 0.000349560 5 6 0.000379143 0.000515506 -0.002491893 6 6 0.001176816 -0.000349396 -0.000701478 7 6 -0.000153443 0.001041796 -0.003030150 8 1 0.000796558 -0.000024631 0.000421303 9 1 0.000438914 -0.000167961 0.000469050 10 1 0.000008155 -0.000105677 -0.000115359 11 1 -0.000259944 -0.000331269 0.000478964 12 1 -0.000656394 0.000070862 0.000581286 13 6 -0.006046300 0.011608814 0.008314644 14 6 0.008775363 0.001258918 -0.011545967 15 1 -0.000991438 -0.000082956 0.001179572 16 1 -0.001515127 -0.001384674 0.002597669 17 1 -0.000071547 -0.002378221 -0.001442941 18 1 -0.000363373 0.004937555 0.002887757 19 1 0.001248797 0.004499261 0.003523989 ------------------------------------------------------------------- Cartesian Forces: Max 0.018235409 RMS 0.004609183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009637653 RMS 0.002102642 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.26D-03 DEPred=-8.00D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.4000D+00 8.6846D-01 Trust test= 1.57D+00 RLast= 2.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00241 0.01159 0.01518 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01769 0.01797 0.03293 0.03311 0.04332 Eigenvalues --- 0.04958 0.10705 0.13443 0.14196 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16038 Eigenvalues --- 0.16313 0.19844 0.22000 0.22003 0.22097 Eigenvalues --- 0.23177 0.25002 0.27896 0.32457 0.34649 Eigenvalues --- 0.34788 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34826 0.34939 0.36012 0.38209 Eigenvalues --- 0.38525 0.41726 0.41787 0.41807 0.47338 Eigenvalues --- 0.65881 RFO step: Lambda=-1.20377907D-03 EMin= 9.05071279D-04 Quartic linear search produced a step of 1.89099. Iteration 1 RMS(Cart)= 0.11724444 RMS(Int)= 0.00854706 Iteration 2 RMS(Cart)= 0.01448393 RMS(Int)= 0.00020923 Iteration 3 RMS(Cart)= 0.00013302 RMS(Int)= 0.00019046 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84527 0.00547 0.03147 -0.00009 0.03138 2.87664 R2 2.82430 0.00852 -0.01433 0.04107 0.02674 2.85104 R3 2.09221 -0.00467 -0.00338 -0.01412 -0.01749 2.07472 R4 2.09286 -0.00363 -0.00344 -0.01029 -0.01373 2.07913 R5 2.65807 -0.00342 -0.00533 -0.00410 -0.00941 2.64866 R6 2.65223 -0.00307 -0.00476 -0.00405 -0.00880 2.64343 R7 2.63538 -0.00083 -0.00147 0.00096 -0.00051 2.63487 R8 2.05862 -0.00087 -0.00216 -0.00110 -0.00326 2.05536 R9 2.64495 -0.00228 -0.00253 -0.00160 -0.00415 2.64080 R10 2.05421 -0.00004 -0.00057 0.00061 0.00004 2.05425 R11 2.63898 -0.00155 -0.00313 0.00026 -0.00289 2.63609 R12 2.05373 -0.00011 -0.00059 0.00049 -0.00010 2.05363 R13 2.64088 -0.00118 -0.00053 -0.00004 -0.00057 2.64031 R14 2.05435 -0.00010 -0.00056 0.00037 -0.00019 2.05416 R15 2.05923 -0.00090 -0.00170 -0.00140 -0.00310 2.05613 R16 2.50314 0.00964 0.01070 0.00612 0.01682 2.51996 R17 2.07040 -0.00247 0.00063 -0.00745 -0.00682 2.06359 R18 2.05601 -0.00056 0.00183 -0.00341 -0.00159 2.05442 R19 2.06162 -0.00120 -0.00288 -0.00237 -0.00525 2.05637 A1 1.98875 -0.00030 -0.02527 -0.00215 -0.02828 1.96047 A2 1.92742 -0.00052 0.01403 -0.01924 -0.00573 1.92169 A3 1.91034 -0.00067 -0.00206 -0.00861 -0.01166 1.89868 A4 1.91788 -0.00068 -0.00610 -0.00277 -0.00916 1.90872 A5 1.91036 -0.00026 -0.02658 0.01816 -0.00917 1.90119 A6 1.79958 0.00272 0.05442 0.01676 0.07120 1.87079 A7 2.10892 -0.00130 -0.00592 -0.00473 -0.01074 2.09818 A8 2.12254 -0.00149 -0.00360 -0.00465 -0.00834 2.11420 A9 2.05172 0.00279 0.00952 0.00929 0.01877 2.07048 A10 2.11851 -0.00146 -0.00614 -0.00485 -0.01098 2.10754 A11 2.07695 0.00084 0.00256 0.00317 0.00572 2.08268 A12 2.08771 0.00062 0.00357 0.00170 0.00525 2.09296 A13 2.09817 -0.00027 0.00018 -0.00122 -0.00107 2.09709 A14 2.08480 0.00070 0.00202 0.00359 0.00562 2.09042 A15 2.10021 -0.00043 -0.00220 -0.00235 -0.00454 2.09568 A16 2.08102 0.00077 0.00285 0.00296 0.00576 2.08678 A17 2.10071 -0.00040 -0.00142 -0.00164 -0.00303 2.09767 A18 2.10146 -0.00037 -0.00143 -0.00131 -0.00273 2.09873 A19 2.09752 -0.00028 -0.00092 -0.00058 -0.00152 2.09600 A20 2.10250 -0.00051 -0.00197 -0.00300 -0.00497 2.09753 A21 2.08316 0.00079 0.00289 0.00359 0.00649 2.08965 A22 2.11938 -0.00154 -0.00548 -0.00545 -0.01092 2.10846 A23 2.07934 0.00082 0.00364 0.00268 0.00630 2.08564 A24 2.08446 0.00072 0.00184 0.00280 0.00461 2.08907 A25 2.22486 -0.00600 -0.01810 -0.02134 -0.03947 2.18540 A26 2.00262 0.00240 -0.00553 0.01443 0.00887 2.01149 A27 2.05571 0.00360 0.02372 0.00690 0.03060 2.08630 A28 2.12184 0.00016 0.00139 0.00284 0.00422 2.12606 A29 2.15842 -0.00326 -0.01823 -0.01847 -0.03672 2.12170 A30 2.00293 0.00310 0.01684 0.01565 0.03248 2.03540 D1 -1.35800 0.00054 0.04580 0.06317 0.10900 -1.24899 D2 1.77943 0.00016 0.04780 0.03747 0.08547 1.86490 D3 0.81038 -0.00099 0.02977 0.04266 0.07236 0.88274 D4 -2.33538 -0.00138 0.03177 0.01696 0.04883 -2.28655 D5 2.77993 0.00160 0.10080 0.04755 0.14812 2.92805 D6 -0.36583 0.00122 0.10279 0.02184 0.12459 -0.24124 D7 2.40613 -0.00064 -0.20659 -0.00345 -0.21012 2.19601 D8 -0.73595 -0.00078 -0.18581 -0.02357 -0.20954 -0.94550 D9 0.23264 0.00080 -0.20134 0.02580 -0.17571 0.05693 D10 -2.90944 0.00067 -0.18056 0.00567 -0.17513 -3.08457 D11 -1.73180 -0.00193 -0.24862 -0.00243 -0.25068 -1.98249 D12 1.40930 -0.00206 -0.22784 -0.02256 -0.25010 1.15920 D13 3.12899 -0.00008 0.00539 -0.01291 -0.00759 3.12140 D14 -0.00700 -0.00020 0.00938 -0.01783 -0.00849 -0.01549 D15 -0.00860 0.00030 0.00351 0.01182 0.01542 0.00682 D16 3.13860 0.00018 0.00750 0.00690 0.01452 -3.13007 D17 -3.12517 0.00002 -0.00306 0.00959 0.00662 -3.11855 D18 0.01286 0.00026 -0.00261 0.01833 0.01578 0.02865 D19 0.01239 -0.00036 -0.00117 -0.01534 -0.01661 -0.00423 D20 -3.13277 -0.00012 -0.00072 -0.00660 -0.00745 -3.14022 D21 0.00270 -0.00015 -0.00373 -0.00371 -0.00737 -0.00467 D22 -3.13575 -0.00027 -0.00166 -0.00988 -0.01151 3.13593 D23 3.13865 -0.00003 -0.00775 0.00124 -0.00646 3.13220 D24 0.00020 -0.00015 -0.00568 -0.00493 -0.01060 -0.01039 D25 -0.00023 0.00002 0.00141 -0.00141 0.00003 -0.00020 D26 -3.13914 -0.00010 0.00051 -0.00447 -0.00398 3.14007 D27 3.13819 0.00015 -0.00068 0.00483 0.00420 -3.14080 D28 -0.00072 0.00002 -0.00158 0.00177 0.00019 -0.00053 D29 0.00395 -0.00008 0.00090 -0.00203 -0.00117 0.00278 D30 3.14124 -0.00007 0.00044 -0.00091 -0.00053 3.14071 D31 -3.14033 0.00005 0.00180 0.00103 0.00284 -3.13749 D32 -0.00303 0.00005 0.00135 0.00215 0.00348 0.00044 D33 -0.01029 0.00027 -0.00095 0.01077 0.00976 -0.00053 D34 3.13487 0.00003 -0.00140 0.00201 0.00058 3.13545 D35 3.13556 0.00027 -0.00048 0.00968 0.00915 -3.13848 D36 -0.00247 0.00003 -0.00093 0.00092 -0.00003 -0.00250 D37 3.12538 -0.00022 0.01477 -0.01248 0.00234 3.12772 D38 -0.01806 -0.00008 0.01254 -0.00190 0.01069 -0.00737 D39 -0.01571 -0.00008 -0.00639 0.00818 0.00174 -0.01397 D40 3.12404 0.00005 -0.00862 0.01876 0.01009 3.13413 Item Value Threshold Converged? Maximum Force 0.009638 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.484609 0.001800 NO RMS Displacement 0.125199 0.001200 NO Predicted change in Energy=-1.784397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334707 0.023198 0.004065 2 6 0 -0.169061 0.001131 1.517119 3 6 0 1.108797 0.076524 2.088001 4 6 0 1.271891 0.081374 3.472734 5 6 0 0.155859 0.016319 4.311255 6 6 0 -1.120896 -0.053172 3.753596 7 6 0 -1.279566 -0.060885 2.365466 8 1 0 -2.278073 -0.121056 1.937413 9 1 0 -1.995910 -0.104959 4.396456 10 1 0 0.282431 0.018632 5.390589 11 1 0 2.270698 0.135021 3.898422 12 1 0 1.979562 0.136138 1.439006 13 6 0 -0.050305 1.383219 -0.583860 14 6 0 0.820545 1.630891 -1.562894 15 1 0 0.972938 2.633633 -1.954289 16 1 0 1.410890 0.836201 -2.014674 17 1 0 -0.620501 2.206994 -0.149417 18 1 0 0.328221 -0.719399 -0.459022 19 1 0 -1.367587 -0.263789 -0.243512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522254 0.000000 3 C 2.535614 1.401611 0.000000 4 C 3.823114 2.430476 1.394313 0.000000 5 C 4.335041 2.813005 2.419622 1.397454 0.000000 6 C 3.831828 2.431206 2.786136 2.412968 1.394961 7 C 2.544807 1.398842 2.408350 2.784999 2.419194 8 H 2.745053 2.153951 3.395969 3.873039 3.402649 9 H 4.697778 3.411629 3.873126 3.400957 2.156868 10 H 5.421763 3.899733 3.404896 2.158966 1.086733 11 H 4.686859 3.411884 2.151989 1.087061 2.158023 12 H 2.725372 2.154278 1.087650 2.154031 3.404418 13 C 1.508707 2.517615 3.192149 4.460825 5.086557 14 C 2.524806 3.622420 3.978465 5.287936 6.128155 15 H 3.515602 4.503877 4.785121 6.004663 6.839224 16 H 2.789873 3.958176 4.183338 5.540824 6.501130 17 H 2.207759 2.801245 3.540540 4.606451 5.029850 18 H 1.097895 2.161386 2.780310 4.121949 4.829755 19 H 1.100226 2.146269 3.418223 4.571266 4.810951 6 7 8 9 10 6 C 0.000000 7 C 1.397190 0.000000 8 H 2.154573 1.088055 0.000000 9 H 1.087015 2.154068 2.475230 0.000000 10 H 2.157366 3.405515 4.301176 2.488858 0.000000 11 H 3.399897 3.872042 4.960085 4.302275 2.488637 12 H 3.873759 3.393975 4.294417 4.960748 4.302217 13 C 4.692856 3.506429 3.685459 5.550099 6.137332 14 C 5.905110 4.764934 4.992284 6.816117 7.158204 15 H 6.647030 5.567270 5.770852 7.526348 7.827022 16 H 6.361907 5.218137 5.490335 7.320838 7.535235 17 H 4.537869 3.449969 3.538675 5.282219 6.024607 18 H 4.504436 3.316075 3.590777 5.418006 5.896163 19 H 4.010248 2.618336 2.367656 4.685010 5.877535 11 12 13 14 15 11 H 0.000000 12 H 2.476588 0.000000 13 C 5.199606 3.125309 0.000000 14 C 5.845216 3.548100 1.333503 0.000000 15 H 6.494726 4.331885 2.118641 1.087155 0.000000 16 H 6.016281 3.569507 2.116967 1.088184 1.851002 17 H 5.388609 3.684001 1.092003 2.099149 2.445124 18 H 4.846707 2.657326 2.140063 2.642874 3.727507 19 H 5.527367 3.767521 2.136282 3.180960 4.098764 16 17 18 19 16 H 0.000000 17 H 3.079742 0.000000 18 H 2.451962 3.091877 0.000000 19 H 3.473748 2.582975 1.769121 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448745 0.627866 0.650750 2 6 0 0.000367 0.277625 0.343074 3 6 0 0.414536 -1.061311 0.327944 4 6 0 1.733460 -1.396233 0.024014 5 6 0 2.660753 -0.394739 -0.276012 6 6 0 2.257763 0.940727 -0.269477 7 6 0 0.935869 1.272072 0.038657 8 1 0 0.629938 2.316195 0.047477 9 1 0 2.970941 1.727864 -0.500553 10 1 0 3.689209 -0.655073 -0.511583 11 1 0 2.038707 -2.439556 0.022060 12 1 0 -0.306114 -1.844451 0.552299 13 6 0 -2.380146 0.255157 -0.476094 14 6 0 -3.465811 -0.509674 -0.355279 15 1 0 -4.106689 -0.733343 -1.204486 16 1 0 -3.757966 -0.936905 0.601937 17 1 0 -2.113797 0.661167 -1.454196 18 1 0 -1.771438 0.124218 1.571392 19 1 0 -1.521071 1.710949 0.830184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1000972 0.9677083 0.8396019 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.9988774969 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.72D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.029180 0.000984 0.007593 Ang= 3.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956722743 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452011 0.000189658 0.001572278 2 6 0.000070171 0.000111859 -0.001663720 3 6 -0.000163885 0.000032334 0.000722252 4 6 0.000024517 -0.000181231 -0.000096778 5 6 -0.000006944 0.000036181 -0.000096920 6 6 -0.000034996 -0.000135088 -0.000187799 7 6 0.000213654 -0.000311338 0.000754006 8 1 0.000048597 0.000039056 -0.000061237 9 1 0.000037498 0.000007018 0.000106942 10 1 -0.000022905 0.000048107 0.000036231 11 1 -0.000009573 0.000023643 0.000076342 12 1 -0.000019244 0.000056481 -0.000016726 13 6 -0.000377639 0.001529719 -0.000624877 14 6 -0.000109815 -0.000038445 0.000379911 15 1 0.000170042 -0.000287779 0.000301900 16 1 0.000148394 -0.000008183 -0.000298630 17 1 0.000426372 -0.000491321 -0.000692778 18 1 -0.000803413 0.000007139 -0.000315538 19 1 0.000861181 -0.000627810 0.000105140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663720 RMS 0.000478336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047785 RMS 0.000305246 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.67D-03 DEPred=-1.78D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 2.4000D+00 1.7908D+00 Trust test= 9.34D-01 RLast= 5.97D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00239 0.01184 0.01539 0.01763 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01769 0.01796 0.03294 0.03298 0.04642 Eigenvalues --- 0.05544 0.10314 0.13167 0.14108 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16038 Eigenvalues --- 0.16318 0.19462 0.22001 0.22007 0.22150 Eigenvalues --- 0.23327 0.24992 0.27664 0.32402 0.34527 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34820 0.34825 0.34935 0.35476 0.38238 Eigenvalues --- 0.38531 0.41733 0.41788 0.41805 0.47244 Eigenvalues --- 0.65733 RFO step: Lambda=-2.43641195D-04 EMin= 9.70378308D-04 Quartic linear search produced a step of 0.04121. Iteration 1 RMS(Cart)= 0.07906953 RMS(Int)= 0.00209049 Iteration 2 RMS(Cart)= 0.00335672 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00001520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87664 -0.00041 0.00129 -0.00298 -0.00168 2.87496 R2 2.85104 0.00105 0.00110 -0.00613 -0.00503 2.84602 R3 2.07472 -0.00036 -0.00072 0.00181 0.00109 2.07581 R4 2.07913 -0.00067 -0.00057 0.00077 0.00021 2.07933 R5 2.64866 0.00026 -0.00039 0.00188 0.00149 2.65015 R6 2.64343 0.00032 -0.00036 0.00157 0.00121 2.64464 R7 2.63487 -0.00005 -0.00002 -0.00043 -0.00045 2.63442 R8 2.05536 -0.00000 -0.00013 0.00032 0.00019 2.05554 R9 2.64080 -0.00016 -0.00017 0.00039 0.00022 2.64102 R10 2.05425 0.00002 0.00000 0.00004 0.00004 2.05429 R11 2.63609 -0.00018 -0.00012 -0.00033 -0.00046 2.63564 R12 2.05363 0.00003 -0.00000 0.00008 0.00007 2.05370 R13 2.64031 -0.00012 -0.00002 -0.00003 -0.00006 2.64025 R14 2.05416 0.00003 -0.00001 0.00010 0.00009 2.05425 R15 2.05613 -0.00002 -0.00013 0.00041 0.00029 2.05641 R16 2.51996 -0.00021 0.00069 -0.00235 -0.00165 2.51830 R17 2.06359 -0.00087 -0.00028 -0.00052 -0.00080 2.06279 R18 2.05442 -0.00035 -0.00007 -0.00053 -0.00060 2.05383 R19 2.05637 0.00021 -0.00022 0.00114 0.00093 2.05730 A1 1.96047 0.00096 -0.00117 0.00638 0.00517 1.96564 A2 1.92169 -0.00008 -0.00024 0.00233 0.00208 1.92377 A3 1.89868 -0.00033 -0.00048 0.00158 0.00105 1.89973 A4 1.90872 -0.00056 -0.00038 -0.00271 -0.00310 1.90562 A5 1.90119 0.00038 -0.00038 0.00577 0.00535 1.90654 A6 1.87079 -0.00042 0.00293 -0.01429 -0.01134 1.85944 A7 2.09818 0.00045 -0.00044 0.00241 0.00192 2.10009 A8 2.11420 0.00018 -0.00034 0.00242 0.00203 2.11624 A9 2.07048 -0.00062 0.00077 -0.00444 -0.00369 2.06679 A10 2.10754 0.00030 -0.00045 0.00245 0.00201 2.10954 A11 2.08268 -0.00017 0.00024 -0.00176 -0.00153 2.08114 A12 2.09296 -0.00013 0.00022 -0.00069 -0.00048 2.09248 A13 2.09709 0.00002 -0.00004 0.00027 0.00022 2.09731 A14 2.09042 0.00007 0.00023 -0.00044 -0.00021 2.09021 A15 2.09568 -0.00008 -0.00019 0.00018 -0.00001 2.09566 A16 2.08678 -0.00003 0.00024 -0.00103 -0.00080 2.08598 A17 2.09767 0.00004 -0.00013 0.00063 0.00051 2.09818 A18 2.09873 -0.00001 -0.00011 0.00040 0.00029 2.09902 A19 2.09600 0.00002 -0.00006 0.00012 0.00005 2.09606 A20 2.09753 -0.00012 -0.00020 0.00025 0.00004 2.09757 A21 2.08965 0.00010 0.00027 -0.00036 -0.00010 2.08955 A22 2.10846 0.00032 -0.00045 0.00266 0.00222 2.11068 A23 2.08564 -0.00024 0.00026 -0.00171 -0.00146 2.08418 A24 2.08907 -0.00008 0.00019 -0.00094 -0.00076 2.08831 A25 2.18540 -0.00051 -0.00163 0.00490 0.00325 2.18865 A26 2.01149 0.00057 0.00037 -0.00108 -0.00074 2.01074 A27 2.08630 -0.00006 0.00126 -0.00382 -0.00259 2.08371 A28 2.12606 -0.00013 0.00017 -0.00047 -0.00030 2.12576 A29 2.12170 0.00031 -0.00151 0.00584 0.00433 2.12603 A30 2.03540 -0.00018 0.00134 -0.00534 -0.00401 2.03139 D1 -1.24899 0.00040 0.00449 0.06421 0.06868 -1.18031 D2 1.86490 0.00055 0.00352 0.08078 0.08432 1.94922 D3 0.88274 0.00028 0.00298 0.06681 0.06978 0.95252 D4 -2.28655 0.00043 0.00201 0.08338 0.08542 -2.20114 D5 2.92805 -0.00047 0.00610 0.05181 0.05788 2.98593 D6 -0.24124 -0.00032 0.00513 0.06838 0.07352 -0.16772 D7 2.19601 -0.00034 -0.00866 -0.13587 -0.14454 2.05146 D8 -0.94550 -0.00019 -0.00864 -0.12166 -0.13030 -1.07580 D9 0.05693 -0.00049 -0.00724 -0.14125 -0.14850 -0.09157 D10 -3.08457 -0.00034 -0.00722 -0.12704 -0.13426 3.06435 D11 -1.98249 0.00012 -0.01033 -0.12586 -0.13618 -2.11867 D12 1.15920 0.00027 -0.01031 -0.11165 -0.12194 1.03726 D13 3.12140 0.00014 -0.00031 0.01249 0.01216 3.13357 D14 -0.01549 0.00014 -0.00035 0.01381 0.01345 -0.00205 D15 0.00682 -0.00002 0.00064 -0.00377 -0.00312 0.00370 D16 -3.13007 -0.00002 0.00060 -0.00245 -0.00184 -3.13191 D17 -3.11855 -0.00014 0.00027 -0.01167 -0.01138 -3.12993 D18 0.02865 -0.00013 0.00065 -0.01208 -0.01141 0.01723 D19 -0.00423 0.00002 -0.00068 0.00475 0.00405 -0.00018 D20 -3.14022 0.00003 -0.00031 0.00434 0.00402 -3.13620 D21 -0.00467 -0.00002 -0.00030 -0.00005 -0.00035 -0.00502 D22 3.13593 0.00002 -0.00047 0.00295 0.00248 3.13841 D23 3.13220 -0.00001 -0.00027 -0.00138 -0.00165 3.13055 D24 -0.01039 0.00003 -0.00044 0.00162 0.00119 -0.00921 D25 -0.00020 0.00004 0.00000 0.00294 0.00294 0.00274 D26 3.14007 0.00004 -0.00016 0.00299 0.00282 -3.14030 D27 -3.14080 0.00000 0.00017 -0.00007 0.00010 -3.14070 D28 -0.00053 0.00000 0.00001 -0.00003 -0.00002 -0.00055 D29 0.00278 -0.00004 -0.00005 -0.00198 -0.00203 0.00075 D30 3.14071 -0.00002 -0.00002 -0.00119 -0.00122 3.13949 D31 -3.13749 -0.00003 0.00012 -0.00202 -0.00191 -3.13939 D32 0.00044 -0.00001 0.00014 -0.00124 -0.00110 -0.00065 D33 -0.00053 0.00001 0.00040 -0.00191 -0.00151 -0.00204 D34 3.13545 -0.00001 0.00002 -0.00150 -0.00147 3.13397 D35 -3.13848 -0.00001 0.00038 -0.00269 -0.00231 -3.14079 D36 -0.00250 -0.00003 -0.00000 -0.00228 -0.00228 -0.00478 D37 3.12772 0.00033 0.00010 0.01567 0.01576 -3.13971 D38 -0.00737 0.00016 0.00044 0.01033 0.01077 0.00340 D39 -0.01397 0.00017 0.00007 0.00090 0.00098 -0.01299 D40 3.13413 0.00001 0.00042 -0.00444 -0.00402 3.13011 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.282186 0.001800 NO RMS Displacement 0.078791 0.001200 NO Predicted change in Energy=-1.444298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399575 0.042445 -0.000701 2 6 0 -0.202855 0.021322 1.507741 3 6 0 1.084141 0.122980 2.055500 4 6 0 1.276557 0.114403 3.436203 5 6 0 0.180830 0.009645 4.297370 6 6 0 -1.104507 -0.089416 3.765075 7 6 0 -1.291706 -0.084571 2.380522 8 1 0 -2.297110 -0.169420 1.972898 9 1 0 -1.964322 -0.173353 4.424908 10 1 0 0.329798 0.004091 5.373868 11 1 0 2.282402 0.191255 3.841324 12 1 0 1.939279 0.215077 1.389579 13 6 0 -0.067035 1.379158 -0.609630 14 6 0 0.899258 1.603122 -1.499583 15 1 0 1.089844 2.595163 -1.900519 16 1 0 1.539484 0.802160 -1.865348 17 1 0 -0.678783 2.213602 -0.261756 18 1 0 0.216555 -0.733541 -0.474905 19 1 0 -1.447029 -0.208108 -0.226095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521363 0.000000 3 C 2.536900 1.402402 0.000000 4 C 3.824514 2.432342 1.394073 0.000000 5 C 4.337206 2.815915 2.419668 1.397569 0.000000 6 C 3.833456 2.433268 2.785307 2.412294 1.394719 7 C 2.546027 1.399484 2.406941 2.783887 2.418996 8 H 2.746019 2.153754 3.394875 3.872068 3.402266 9 H 4.699045 3.413287 3.872342 3.400535 2.156717 10 H 5.423970 3.902685 3.405104 2.159414 1.086771 11 H 4.687889 3.413354 2.151664 1.087085 2.158139 12 H 2.726338 2.154121 1.087748 2.153603 3.404349 13 C 1.506048 2.519013 3.163243 4.446753 5.100554 14 C 2.523752 3.572218 3.855336 5.169199 6.054747 15 H 3.513410 4.462282 4.664955 5.888092 6.776801 16 H 2.795358 3.875975 4.005206 5.352437 6.360276 17 H 2.204547 2.857222 3.584449 4.680266 5.136339 18 H 1.098472 2.162547 2.808787 4.139974 4.829928 19 H 1.100336 2.146345 3.423757 4.575408 4.812387 6 7 8 9 10 6 C 0.000000 7 C 1.397160 0.000000 8 H 2.154205 1.088206 0.000000 9 H 1.087064 2.154022 2.474494 0.000000 10 H 2.157357 3.405475 4.300854 2.488975 0.000000 11 H 3.399374 3.870952 4.959136 4.302112 2.489254 12 H 3.873026 3.392789 4.293610 4.960061 4.302267 13 C 4.729810 3.547299 3.747103 5.599693 6.152279 14 C 5.881869 4.764855 5.041507 6.815831 7.079937 15 H 6.642371 5.583911 5.841039 7.550075 7.759383 16 H 6.283889 5.179705 5.513216 7.266059 7.382852 17 H 4.658379 3.555124 3.645745 5.414331 6.136728 18 H 4.487486 3.293854 3.553658 5.392421 5.896191 19 H 4.007598 2.614161 2.357902 4.679811 5.878922 11 12 13 14 15 11 H 0.000000 12 H 2.475754 0.000000 13 C 5.171263 3.062224 0.000000 14 C 5.694887 3.369802 1.332628 0.000000 15 H 6.337959 4.148625 2.117411 1.086839 0.000000 16 H 5.787161 3.331524 2.119117 1.088675 1.848857 17 H 5.449198 3.684461 1.091580 2.096453 2.441142 18 H 4.873685 2.709973 2.135901 2.641219 3.724953 19 H 5.532815 3.775787 2.137966 3.226049 4.134943 16 17 18 19 16 H 0.000000 17 H 3.079673 0.000000 18 H 2.458018 3.087509 0.000000 19 H 3.553457 2.540896 1.762243 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443935 0.716910 0.604660 2 6 0 -0.005418 0.316932 0.312718 3 6 0 0.369060 -1.034531 0.319410 4 6 0 1.681841 -1.414337 0.044108 5 6 0 2.646067 -0.446313 -0.249827 6 6 0 2.285668 0.900979 -0.262267 7 6 0 0.969596 1.276774 0.018424 8 1 0 0.697951 2.330519 0.013723 9 1 0 3.027394 1.663067 -0.487593 10 1 0 3.669430 -0.741576 -0.465745 11 1 0 1.953034 -2.466971 0.057113 12 1 0 -0.380109 -1.792409 0.537496 13 6 0 -2.397974 0.276790 -0.474359 14 6 0 -3.406932 -0.578314 -0.310962 15 1 0 -4.060301 -0.857044 -1.133541 16 1 0 -3.622156 -1.034363 0.653876 17 1 0 -2.211186 0.702460 -1.462014 18 1 0 -1.767457 0.295856 1.566267 19 1 0 -1.494429 1.811124 0.708994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0565292 0.9831233 0.8437929 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.4133214458 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.72D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999881 0.014930 0.000119 0.004002 Ang= 1.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956761677 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849612 -0.001937808 -0.000432482 2 6 0.000095263 -0.000408975 0.000728883 3 6 -0.000157134 0.000182400 -0.000135283 4 6 -0.000119445 0.000027023 -0.000069588 5 6 0.000041858 -0.000033557 -0.000138504 6 6 0.000001683 -0.000104584 -0.000155437 7 6 0.000002036 -0.000125410 -0.000181662 8 1 0.000076010 0.000141847 0.000007531 9 1 0.000045335 0.000012171 0.000047405 10 1 -0.000005255 0.000008342 0.000008229 11 1 -0.000013057 -0.000036474 0.000039436 12 1 -0.000071348 0.000116456 0.000106194 13 6 -0.001081358 0.002308063 0.000255618 14 6 0.000903862 -0.000151842 -0.000832542 15 1 0.000035852 0.000020517 0.000258883 16 1 -0.000420474 -0.000167994 -0.000175840 17 1 0.000566036 -0.000088967 -0.000280394 18 1 0.000092274 0.000165565 0.000591279 19 1 0.000857472 0.000073228 0.000358276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308063 RMS 0.000524793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017726 RMS 0.000346550 Search for a local minimum. Step number 9 out of a maximum of 99 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 8 9 DE= -3.89D-05 DEPred=-1.44D-04 R= 2.70D-01 Trust test= 2.70D-01 RLast= 3.81D-01 DXMaxT set to 1.79D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00379 0.01147 0.01507 0.01754 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01773 0.01796 0.03217 0.03347 0.04547 Eigenvalues --- 0.05407 0.10399 0.12993 0.14321 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16037 Eigenvalues --- 0.16294 0.19403 0.21576 0.22001 0.22010 Eigenvalues --- 0.23196 0.25007 0.27718 0.32208 0.34004 Eigenvalues --- 0.34758 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34825 0.34933 0.35149 0.38230 Eigenvalues --- 0.38562 0.41726 0.41786 0.41806 0.47279 Eigenvalues --- 0.65936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.20319386D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79866 0.20134 Iteration 1 RMS(Cart)= 0.05530653 RMS(Int)= 0.00135525 Iteration 2 RMS(Cart)= 0.00180061 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87496 0.00024 0.00034 0.00199 0.00233 2.87729 R2 2.84602 0.00202 0.00101 0.00870 0.00971 2.85573 R3 2.07581 -0.00032 -0.00022 -0.00230 -0.00252 2.07329 R4 2.07933 -0.00091 -0.00004 -0.00417 -0.00421 2.07512 R5 2.65015 -0.00027 -0.00030 -0.00053 -0.00083 2.64932 R6 2.64464 -0.00024 -0.00024 -0.00015 -0.00040 2.64424 R7 2.63442 -0.00011 0.00009 -0.00028 -0.00019 2.63423 R8 2.05554 -0.00011 -0.00004 -0.00041 -0.00045 2.05510 R9 2.64102 -0.00013 -0.00004 -0.00097 -0.00101 2.64001 R10 2.05429 -0.00000 -0.00001 0.00003 0.00002 2.05431 R11 2.63564 -0.00008 0.00009 -0.00076 -0.00067 2.63496 R12 2.05370 0.00001 -0.00001 0.00006 0.00005 2.05375 R13 2.64025 -0.00016 0.00001 -0.00064 -0.00062 2.63962 R14 2.05425 -0.00001 -0.00002 0.00003 0.00001 2.05427 R15 2.05641 -0.00008 -0.00006 -0.00044 -0.00050 2.05591 R16 2.51830 0.00083 0.00033 0.00191 0.00225 2.52055 R17 2.06279 -0.00047 0.00016 -0.00347 -0.00331 2.05948 R18 2.05383 -0.00007 0.00012 -0.00100 -0.00088 2.05295 R19 2.05730 -0.00006 -0.00019 0.00005 -0.00014 2.05716 A1 1.96564 0.00067 -0.00104 0.00555 0.00451 1.97014 A2 1.92377 -0.00037 -0.00042 -0.00296 -0.00338 1.92040 A3 1.89973 -0.00051 -0.00021 -0.00089 -0.00111 1.89862 A4 1.90562 -0.00014 0.00062 -0.00561 -0.00498 1.90064 A5 1.90654 0.00015 -0.00108 0.00541 0.00433 1.91087 A6 1.85944 0.00019 0.00228 -0.00179 0.00049 1.85994 A7 2.10009 0.00022 -0.00039 0.00167 0.00128 2.10138 A8 2.11624 -0.00038 -0.00041 -0.00095 -0.00137 2.11487 A9 2.06679 0.00016 0.00074 -0.00060 0.00014 2.06693 A10 2.10954 -0.00009 -0.00040 0.00026 -0.00014 2.10940 A11 2.08114 0.00009 0.00031 0.00001 0.00031 2.08146 A12 2.09248 -0.00000 0.00010 -0.00027 -0.00017 2.09231 A13 2.09731 -0.00001 -0.00004 -0.00010 -0.00014 2.09717 A14 2.09021 0.00005 0.00004 0.00097 0.00101 2.09122 A15 2.09566 -0.00004 0.00000 -0.00087 -0.00087 2.09479 A16 2.08598 0.00003 0.00016 0.00024 0.00040 2.08638 A17 2.09818 -0.00001 -0.00010 0.00005 -0.00005 2.09813 A18 2.09902 -0.00002 -0.00006 -0.00029 -0.00035 2.09867 A19 2.09606 -0.00004 -0.00001 -0.00023 -0.00024 2.09581 A20 2.09757 -0.00005 -0.00001 -0.00120 -0.00121 2.09637 A21 2.08955 0.00009 0.00002 0.00143 0.00145 2.09101 A22 2.11068 -0.00005 -0.00045 0.00043 -0.00002 2.11066 A23 2.08418 -0.00000 0.00029 -0.00072 -0.00043 2.08375 A24 2.08831 0.00005 0.00015 0.00029 0.00045 2.08876 A25 2.18865 -0.00107 -0.00065 -0.00830 -0.00895 2.17970 A26 2.01074 0.00094 0.00015 0.00622 0.00637 2.01711 A27 2.08371 0.00013 0.00052 0.00196 0.00248 2.08619 A28 2.12576 -0.00002 0.00006 -0.00084 -0.00078 2.12498 A29 2.12603 -0.00021 -0.00087 -0.00128 -0.00215 2.12388 A30 2.03139 0.00023 0.00081 0.00213 0.00293 2.03433 D1 -1.18031 0.00023 -0.01383 0.06968 0.05585 -1.12446 D2 1.94922 0.00022 -0.01698 0.08130 0.06432 2.01354 D3 0.95252 0.00024 -0.01405 0.06417 0.05012 1.00265 D4 -2.20114 0.00023 -0.01720 0.07579 0.05859 -2.14255 D5 2.98593 -0.00004 -0.01165 0.05983 0.04818 3.03411 D6 -0.16772 -0.00004 -0.01480 0.07145 0.05664 -0.11108 D7 2.05146 0.00027 0.02910 0.02789 0.05698 2.10845 D8 -1.07580 0.00028 0.02624 0.03714 0.06337 -1.01243 D9 -0.09157 0.00039 0.02990 0.03193 0.06182 -0.02975 D10 3.06435 0.00040 0.02703 0.04118 0.06821 3.13256 D11 -2.11867 0.00017 0.02742 0.03419 0.06161 -2.05705 D12 1.03726 0.00018 0.02455 0.04344 0.06800 1.10526 D13 3.13357 0.00007 -0.00245 0.01122 0.00878 -3.14084 D14 -0.00205 0.00008 -0.00271 0.01137 0.00867 0.00662 D15 0.00370 0.00008 0.00063 -0.00007 0.00055 0.00425 D16 -3.13191 0.00009 0.00037 0.00008 0.00044 -3.13147 D17 -3.12993 -0.00009 0.00229 -0.01170 -0.00941 -3.13934 D18 0.01723 -0.00009 0.00230 -0.01129 -0.00899 0.00824 D19 -0.00018 -0.00009 -0.00082 -0.00028 -0.00110 -0.00127 D20 -3.13620 -0.00009 -0.00081 0.00013 -0.00068 -3.13688 D21 -0.00502 -0.00001 0.00007 -0.00046 -0.00038 -0.00541 D22 3.13841 -0.00003 -0.00050 0.00038 -0.00012 3.13829 D23 3.13055 -0.00002 0.00033 -0.00061 -0.00028 3.13028 D24 -0.00921 -0.00004 -0.00024 0.00023 -0.00001 -0.00921 D25 0.00274 -0.00004 -0.00059 0.00134 0.00074 0.00348 D26 -3.14030 -0.00000 -0.00057 0.00146 0.00090 -3.13940 D27 -3.14070 -0.00002 -0.00002 0.00050 0.00048 -3.14022 D28 -0.00055 0.00002 0.00000 0.00063 0.00063 0.00008 D29 0.00075 0.00002 0.00041 -0.00169 -0.00128 -0.00053 D30 3.13949 0.00005 0.00025 -0.00015 0.00009 3.13959 D31 -3.13939 -0.00001 0.00038 -0.00182 -0.00144 -3.14083 D32 -0.00065 0.00001 0.00022 -0.00028 -0.00006 -0.00071 D33 -0.00204 0.00004 0.00030 0.00118 0.00148 -0.00056 D34 3.13397 0.00004 0.00030 0.00076 0.00106 3.13503 D35 -3.14079 0.00002 0.00047 -0.00035 0.00011 -3.14068 D36 -0.00478 0.00002 0.00046 -0.00077 -0.00031 -0.00509 D37 -3.13971 0.00019 -0.00317 0.01475 0.01158 -3.12813 D38 0.00340 0.00038 -0.00217 0.01342 0.01125 0.01465 D39 -0.01299 0.00019 -0.00020 0.00517 0.00498 -0.00801 D40 3.13011 0.00037 0.00081 0.00384 0.00466 3.13477 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.204884 0.001800 NO RMS Displacement 0.055054 0.001200 NO Predicted change in Energy=-1.149417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405628 0.070214 0.008023 2 6 0 -0.208391 0.040590 1.517498 3 6 0 1.074641 0.168317 2.067962 4 6 0 1.266333 0.141614 3.448434 5 6 0 0.173610 -0.007370 4.306025 6 6 0 -1.107935 -0.133175 3.771175 7 6 0 -1.294376 -0.109351 2.387050 8 1 0 -2.296463 -0.214218 1.976630 9 1 0 -1.964616 -0.251441 4.429835 10 1 0 0.321809 -0.026264 5.382504 11 1 0 2.269036 0.239060 3.856925 12 1 0 1.927279 0.295096 1.404929 13 6 0 -0.032365 1.399000 -0.607353 14 6 0 0.899957 1.570151 -1.545729 15 1 0 1.136097 2.552701 -1.944527 16 1 0 1.462834 0.731719 -1.952247 17 1 0 -0.570363 2.264255 -0.220549 18 1 0 0.190708 -0.720256 -0.464472 19 1 0 -1.456939 -0.154623 -0.215661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522595 0.000000 3 C 2.538537 1.401961 0.000000 4 C 3.825831 2.431776 1.393974 0.000000 5 C 4.337552 2.814980 2.419018 1.397034 0.000000 6 C 3.833526 2.432784 2.784864 2.411808 1.394363 7 C 2.545955 1.399274 2.406482 2.783299 2.418232 8 H 2.744371 2.153086 3.393968 3.871220 3.401489 9 H 4.699609 3.413403 3.871915 3.399511 2.155669 10 H 5.424345 3.901776 3.404528 2.158920 1.086797 11 H 4.690030 3.413203 2.152202 1.087094 2.157134 12 H 2.728438 2.153725 1.087510 2.153212 3.403411 13 C 1.511186 2.528092 3.146005 4.440388 5.114839 14 C 2.523590 3.598798 3.880002 5.207362 6.104030 15 H 3.514557 4.483745 4.667883 5.908836 6.822738 16 H 2.787723 3.912772 4.078014 5.436377 6.432288 17 H 2.212058 2.845438 3.512304 4.619578 5.118950 18 H 1.097138 2.160179 2.825619 4.148569 4.823499 19 H 1.098108 2.144953 3.424634 4.574884 4.808952 6 7 8 9 10 6 C 0.000000 7 C 1.396829 0.000000 8 H 2.153964 1.087943 0.000000 9 H 1.087071 2.154619 2.475828 0.000000 10 H 2.156844 3.404659 4.300076 2.487171 0.000000 11 H 3.398506 3.870378 4.958301 4.300305 2.487867 12 H 3.872346 3.392227 4.292580 4.959396 4.301385 13 C 4.761924 3.582491 3.795469 5.641880 6.167268 14 C 5.933163 4.806514 5.080166 6.872506 7.133247 15 H 6.702154 5.635271 5.900321 7.623000 7.810219 16 H 6.333598 5.209521 5.519347 7.310608 7.461572 17 H 4.687272 3.599691 3.734950 5.467974 6.118550 18 H 4.468987 3.272592 3.521516 5.368375 5.889478 19 H 4.002141 2.608176 2.348296 4.674157 5.875362 11 12 13 14 15 11 H 0.000000 12 H 2.476333 0.000000 13 C 5.154772 3.017960 0.000000 14 C 5.730170 3.374543 1.333817 0.000000 15 H 6.347703 4.116018 2.117632 1.086374 0.000000 16 H 5.885504 3.417159 2.118874 1.088603 1.850080 17 H 5.365575 3.571832 1.089829 2.097552 2.442807 18 H 4.890216 2.746139 2.135749 2.630231 3.714374 19 H 5.533881 3.779086 2.143963 3.209187 4.128246 16 17 18 19 16 H 0.000000 17 H 3.079178 0.000000 18 H 2.437214 3.089666 0.000000 19 H 3.510898 2.576240 1.759712 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439321 0.737580 0.560612 2 6 0 0.000163 0.324496 0.285766 3 6 0 0.364224 -1.029323 0.297087 4 6 0 1.679413 -1.418187 0.047633 5 6 0 2.655859 -0.456939 -0.224872 6 6 0 2.306186 0.892767 -0.241270 7 6 0 0.987659 1.277553 0.012812 8 1 0 0.723374 2.332874 0.004409 9 1 0 3.058910 1.648671 -0.450408 10 1 0 3.681078 -0.759252 -0.421489 11 1 0 1.943642 -2.472558 0.063670 12 1 0 -0.394427 -1.782080 0.498293 13 6 0 -2.404238 0.240410 -0.490787 14 6 0 -3.447297 -0.556273 -0.253319 15 1 0 -4.102528 -0.893490 -1.051545 16 1 0 -3.686411 -0.901229 0.751114 17 1 0 -2.193425 0.559527 -1.511301 18 1 0 -1.757460 0.361766 1.541053 19 1 0 -1.488641 1.833269 0.614228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1251498 0.9738794 0.8352580 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.0806548660 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999960 0.008722 -0.000088 0.002043 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956885448 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387579 0.001219778 0.000053016 2 6 -0.000139798 -0.000303411 -0.000401642 3 6 0.000239567 0.000208436 -0.000162036 4 6 0.000100827 0.000151062 -0.000006081 5 6 0.000088847 -0.000114270 0.000306590 6 6 -0.000213406 -0.000009400 0.000037864 7 6 -0.000122257 -0.000154561 -0.000187020 8 1 -0.000098436 0.000120599 -0.000012363 9 1 -0.000053172 0.000016993 -0.000078563 10 1 0.000008667 -0.000022508 0.000009735 11 1 0.000032249 0.000003961 -0.000077202 12 1 0.000006387 0.000075336 -0.000039732 13 6 0.000708613 -0.001145434 0.000402126 14 6 -0.000303494 -0.000217590 0.000434319 15 1 -0.000104902 0.000170774 -0.000348432 16 1 -0.000022972 0.000096761 0.000042198 17 1 -0.000226504 0.000432963 0.000080582 18 1 0.000249025 -0.000562704 -0.000092394 19 1 -0.000536818 0.000033214 0.000039034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219778 RMS 0.000317856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818936 RMS 0.000184731 Search for a local minimum. Step number 10 out of a maximum of 99 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 8 9 10 DE= -1.24D-04 DEPred=-1.15D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 3.0117D+00 6.2857D-01 Trust test= 1.08D+00 RLast= 2.10D-01 DXMaxT set to 1.79D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00342 0.01195 0.01645 0.01723 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01786 0.01798 0.03314 0.03666 0.04628 Eigenvalues --- 0.05435 0.10386 0.13134 0.14521 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16026 0.16071 Eigenvalues --- 0.16214 0.19997 0.21594 0.22001 0.22025 Eigenvalues --- 0.23363 0.24974 0.29122 0.32416 0.34742 Eigenvalues --- 0.34794 0.34812 0.34813 0.34813 0.34814 Eigenvalues --- 0.34820 0.34884 0.34946 0.37783 0.38230 Eigenvalues --- 0.38966 0.41725 0.41786 0.41804 0.47910 Eigenvalues --- 0.66399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-8.43612259D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18814 -0.61874 -0.56940 Iteration 1 RMS(Cart)= 0.07476078 RMS(Int)= 0.00148796 Iteration 2 RMS(Cart)= 0.00247670 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00001992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87729 -0.00062 0.00181 -0.00368 -0.00188 2.87541 R2 2.85573 -0.00082 0.00868 -0.00890 -0.00023 2.85550 R3 2.07329 0.00058 -0.00237 0.00352 0.00115 2.07444 R4 2.07512 0.00050 -0.00488 0.00452 -0.00036 2.07476 R5 2.64932 0.00012 -0.00014 0.00041 0.00027 2.64960 R6 2.64424 0.00004 0.00022 -0.00002 0.00021 2.64445 R7 2.63423 0.00010 -0.00048 0.00034 -0.00014 2.63408 R8 2.05510 0.00004 -0.00043 0.00035 -0.00008 2.05502 R9 2.64001 0.00032 -0.00108 0.00138 0.00030 2.64031 R10 2.05431 0.00000 0.00005 -0.00006 -0.00001 2.05430 R11 2.63496 0.00036 -0.00106 0.00138 0.00032 2.63528 R12 2.05375 0.00001 0.00010 -0.00005 0.00005 2.05380 R13 2.63962 0.00009 -0.00077 0.00049 -0.00028 2.63934 R14 2.05427 -0.00001 0.00007 -0.00009 -0.00002 2.05425 R15 2.05591 0.00008 -0.00043 0.00052 0.00009 2.05601 R16 2.52055 -0.00038 0.00173 -0.00167 0.00006 2.52061 R17 2.05948 0.00048 -0.00439 0.00400 -0.00039 2.05909 R18 2.05295 0.00026 -0.00138 0.00166 0.00027 2.05322 R19 2.05716 -0.00010 0.00037 -0.00044 -0.00007 2.05709 A1 1.97014 0.00002 0.00829 -0.00378 0.00448 1.97462 A2 1.92040 -0.00008 -0.00283 0.00151 -0.00131 1.91909 A3 1.89862 -0.00014 -0.00072 -0.00177 -0.00257 1.89604 A4 1.90064 0.00012 -0.00768 0.00588 -0.00179 1.89885 A5 1.91087 0.00003 0.00820 -0.00430 0.00385 1.91473 A6 1.85994 0.00005 -0.00587 0.00278 -0.00308 1.85686 A7 2.10138 -0.00005 0.00262 -0.00130 0.00125 2.10263 A8 2.11487 -0.00017 -0.00047 -0.00030 -0.00083 2.11404 A9 2.06693 0.00022 -0.00193 0.00155 -0.00042 2.06652 A10 2.10940 -0.00012 0.00098 -0.00092 0.00006 2.10947 A11 2.08146 0.00003 -0.00050 0.00022 -0.00029 2.08117 A12 2.09231 0.00008 -0.00048 0.00070 0.00021 2.09252 A13 2.09717 0.00002 -0.00004 0.00026 0.00022 2.09739 A14 2.09122 -0.00010 0.00108 -0.00139 -0.00030 2.09092 A15 2.09479 0.00007 -0.00104 0.00113 0.00009 2.09488 A16 2.08638 -0.00004 0.00002 -0.00025 -0.00024 2.08615 A17 2.09813 0.00002 0.00023 -0.00002 0.00021 2.09834 A18 2.09867 0.00003 -0.00025 0.00028 0.00003 2.09870 A19 2.09581 -0.00001 -0.00026 0.00014 -0.00012 2.09569 A20 2.09637 0.00010 -0.00141 0.00153 0.00012 2.09649 A21 2.09101 -0.00009 0.00167 -0.00167 -0.00000 2.09100 A22 2.11066 -0.00007 0.00124 -0.00078 0.00047 2.11113 A23 2.08375 0.00005 -0.00134 0.00087 -0.00047 2.08328 A24 2.08876 0.00002 0.00010 -0.00008 0.00001 2.08877 A25 2.17970 0.00010 -0.00879 0.00596 -0.00287 2.17682 A26 2.01711 0.00005 0.00715 -0.00350 0.00361 2.02072 A27 2.08619 -0.00014 0.00147 -0.00206 -0.00063 2.08556 A28 2.12498 0.00008 -0.00110 0.00103 -0.00008 2.12490 A29 2.12388 -0.00001 -0.00009 0.00074 0.00064 2.12452 A30 2.03433 -0.00006 0.00120 -0.00178 -0.00059 2.03374 D1 -1.12446 0.00009 0.10547 0.00829 0.11375 -1.01071 D2 2.01354 0.00003 0.12443 -0.00779 0.11666 2.13020 D3 1.00265 0.00021 0.09929 0.01433 0.11360 1.11624 D4 -2.14255 0.00014 0.11825 -0.00175 0.11651 -2.02604 D5 3.03411 0.00014 0.09020 0.01750 0.10770 -3.14138 D6 -0.11108 0.00007 0.10916 0.00143 0.11061 -0.00047 D7 2.10845 0.00019 -0.01460 0.01540 0.00076 2.10921 D8 -1.01243 -0.00001 0.00110 -0.00759 -0.00653 -1.01896 D9 -0.02975 0.00019 -0.01110 0.01180 0.00069 -0.02905 D10 3.13256 -0.00001 0.00460 -0.01119 -0.00659 3.12597 D11 -2.05705 0.00004 -0.00434 0.00755 0.00325 -2.05380 D12 1.10526 -0.00015 0.01136 -0.01544 -0.00404 1.10122 D13 -3.14084 -0.00001 0.01735 -0.00997 0.00739 -3.13345 D14 0.00662 0.00001 0.01796 -0.00895 0.00901 0.01563 D15 0.00425 0.00006 -0.00112 0.00567 0.00456 0.00881 D16 -3.13147 0.00008 -0.00052 0.00669 0.00617 -3.12529 D17 -3.13934 -0.00001 -0.01766 0.00898 -0.00865 3.13520 D18 0.00824 -0.00004 -0.01718 0.00697 -0.01020 -0.00195 D19 -0.00127 -0.00008 0.00100 -0.00679 -0.00579 -0.00707 D20 -3.13688 -0.00011 0.00148 -0.00880 -0.00734 3.13897 D21 -0.00541 0.00002 -0.00066 0.00093 0.00027 -0.00514 D22 3.13829 -0.00001 0.00127 -0.00169 -0.00042 3.13787 D23 3.13028 -0.00000 -0.00126 -0.00009 -0.00135 3.12892 D24 -0.00921 -0.00003 0.00067 -0.00271 -0.00204 -0.01126 D25 0.00348 -0.00008 0.00256 -0.00652 -0.00396 -0.00048 D26 -3.13940 -0.00002 0.00267 -0.00277 -0.00010 -3.13951 D27 -3.14022 -0.00005 0.00063 -0.00390 -0.00327 3.13970 D28 0.00008 0.00001 0.00074 -0.00015 0.00059 0.00067 D29 -0.00053 0.00006 -0.00268 0.00542 0.00274 0.00221 D30 3.13959 0.00007 -0.00058 0.00520 0.00461 -3.13898 D31 -3.14083 0.00001 -0.00279 0.00167 -0.00112 3.14124 D32 -0.00071 0.00002 -0.00069 0.00145 0.00075 0.00004 D33 -0.00056 0.00002 0.00090 0.00129 0.00220 0.00164 D34 3.13503 0.00005 0.00042 0.00332 0.00375 3.13878 D35 -3.14068 0.00001 -0.00118 0.00151 0.00033 -3.14035 D36 -0.00509 0.00004 -0.00166 0.00354 0.00188 -0.00321 D37 -3.12813 -0.00036 0.02273 -0.02902 -0.00630 -3.13443 D38 0.01465 -0.00013 0.01950 -0.01923 0.00027 0.01492 D39 -0.00801 -0.00016 0.00647 -0.00519 0.00129 -0.00673 D40 3.13477 0.00008 0.00324 0.00460 0.00785 -3.14057 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.250242 0.001800 NO RMS Displacement 0.074755 0.001200 NO Predicted change in Energy=-4.531333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442590 0.113056 0.016319 2 6 0 -0.230429 0.066334 1.522332 3 6 0 1.050030 0.242336 2.065793 4 6 0 1.255252 0.191494 3.443563 5 6 0 0.178848 -0.030974 4.306120 6 6 0 -1.100824 -0.200958 3.778617 7 6 0 -1.300730 -0.151180 2.397213 8 1 0 -2.301431 -0.287262 1.992482 9 1 0 -1.945587 -0.372179 4.441004 10 1 0 0.337543 -0.068852 5.380627 11 1 0 2.255958 0.326840 3.846089 12 1 0 1.889146 0.427519 1.399324 13 6 0 0.010290 1.412908 -0.607062 14 6 0 0.939253 1.516108 -1.558654 15 1 0 1.233075 2.478370 -1.968824 16 1 0 1.437402 0.639856 -1.969758 17 1 0 -0.465913 2.314250 -0.222239 18 1 0 0.094477 -0.715382 -0.463575 19 1 0 -1.508543 -0.046267 -0.192919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521601 0.000000 3 C 2.538695 1.402106 0.000000 4 C 3.825549 2.431880 1.393898 0.000000 5 C 4.336972 2.815396 2.419240 1.397191 0.000000 6 C 3.832331 2.433075 2.785040 2.411923 1.394530 7 C 2.544579 1.399383 2.406401 2.783041 2.418166 8 H 2.742401 2.152933 3.393839 3.871025 3.401527 9 H 4.698116 3.413607 3.872077 3.399704 2.155885 10 H 5.423791 3.902219 3.404792 2.159211 1.086823 11 H 4.689884 3.413185 2.151943 1.087088 2.157324 12 H 2.729209 2.153643 1.087469 2.153240 3.403645 13 C 1.511066 2.530914 3.097653 4.410141 5.123726 14 C 2.521623 3.600343 3.843356 5.184267 6.112876 15 H 3.513312 4.488645 4.616437 5.875732 6.839819 16 H 2.785030 3.912196 4.073542 5.434910 6.435885 17 H 2.214206 2.855189 3.438895 4.572373 5.140216 18 H 1.097747 2.158812 2.868450 4.175589 4.819286 19 H 1.097916 2.142041 3.425108 4.573739 4.805088 6 7 8 9 10 6 C 0.000000 7 C 1.396681 0.000000 8 H 2.153877 1.087993 0.000000 9 H 1.087060 2.154476 2.475702 0.000000 10 H 2.157032 3.404626 4.300164 2.487484 0.000000 11 H 3.398692 3.870113 4.958102 4.300644 2.488313 12 H 3.872458 3.392047 4.292282 4.959487 4.301701 13 C 4.803470 3.631916 3.871984 5.700436 6.176984 14 C 5.966296 4.842133 5.134661 6.919814 7.143373 15 H 6.757141 5.691834 5.986100 7.701650 7.829735 16 H 6.339824 5.214743 5.526099 7.318928 7.465931 17 H 4.768252 3.692802 3.878399 5.581413 6.141403 18 H 4.437293 3.232497 3.457727 5.323021 5.884877 19 H 3.995405 2.600572 2.337248 4.665884 5.871368 11 12 13 14 15 11 H 0.000000 12 H 2.476156 0.000000 13 C 5.104227 2.920047 0.000000 14 C 5.688525 3.291953 1.333847 0.000000 15 H 6.283995 3.997605 2.117736 1.086518 0.000000 16 H 5.881504 3.405858 2.119244 1.088566 1.849834 17 H 5.282960 3.425714 1.089621 2.097028 2.442141 18 H 4.932690 2.827976 2.134781 2.625336 3.709748 19 H 5.533920 3.782063 2.146523 3.209042 4.128450 16 17 18 19 16 H 0.000000 17 H 3.078965 0.000000 18 H 2.430783 3.090460 0.000000 19 H 3.508065 2.580693 1.758023 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431265 0.797442 0.482813 2 6 0 0.003450 0.350253 0.244303 3 6 0 0.336017 -1.011722 0.262320 4 6 0 1.649351 -1.429915 0.054426 5 6 0 2.656281 -0.490625 -0.182151 6 6 0 2.337433 0.866695 -0.209202 7 6 0 1.020275 1.280585 0.001766 8 1 0 0.779206 2.341348 -0.018125 9 1 0 3.112842 1.605599 -0.394839 10 1 0 3.680240 -0.815822 -0.346283 11 1 0 1.888488 -2.490164 0.075502 12 1 0 -0.446209 -1.747337 0.434311 13 6 0 -2.410637 0.200282 -0.500828 14 6 0 -3.456208 -0.557599 -0.166842 15 1 0 -4.127235 -0.968281 -0.916231 16 1 0 -3.685685 -0.790958 0.871358 17 1 0 -2.215248 0.411760 -1.551720 18 1 0 -1.743346 0.528318 1.500273 19 1 0 -1.471239 1.893164 0.426124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1745273 0.9742742 0.8304111 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.1350615678 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.70D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999871 0.015539 -0.000003 0.004031 Ang= 1.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956944469 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672449 0.001089452 -0.000277966 2 6 0.000044995 0.000319316 0.000394810 3 6 0.000317919 0.000048078 -0.000281097 4 6 -0.000071185 -0.000075002 0.000225635 5 6 0.000125976 0.000083521 0.000202889 6 6 -0.000059766 -0.000066357 0.000083248 7 6 -0.000155043 -0.000243565 -0.000286308 8 1 -0.000080008 0.000026519 0.000017927 9 1 -0.000055042 0.000009899 -0.000067142 10 1 0.000013725 -0.000024750 -0.000006355 11 1 0.000029414 0.000040720 -0.000047218 12 1 -0.000054176 -0.000047385 -0.000006052 13 6 0.000205354 -0.001746947 -0.000162495 14 6 -0.000393781 0.000132386 0.000087434 15 1 -0.000044907 0.000130749 -0.000247594 16 1 0.000103178 0.000060523 0.000237987 17 1 -0.000165123 0.000424319 0.000423793 18 1 0.000209126 -0.000487809 -0.000066081 19 1 -0.000643104 0.000326335 -0.000225415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746947 RMS 0.000355069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087450 RMS 0.000207488 Search for a local minimum. Step number 11 out of a maximum of 99 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 9 10 11 DE= -5.90D-05 DEPred=-4.53D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.0117D+00 8.3629D-01 Trust test= 1.30D+00 RLast= 2.79D-01 DXMaxT set to 1.79D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00301 0.01231 0.01645 0.01741 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.01796 0.01823 0.03405 0.03711 0.04702 Eigenvalues --- 0.05423 0.10472 0.13507 0.14517 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16027 0.16048 Eigenvalues --- 0.16299 0.20905 0.21544 0.22001 0.22037 Eigenvalues --- 0.23492 0.24991 0.29291 0.32891 0.34756 Eigenvalues --- 0.34803 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34837 0.34911 0.34956 0.38227 0.38669 Eigenvalues --- 0.39869 0.41781 0.41792 0.41876 0.48049 Eigenvalues --- 0.66421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.02979095D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47913 -0.17171 -0.26765 -0.03977 Iteration 1 RMS(Cart)= 0.04917577 RMS(Int)= 0.00068573 Iteration 2 RMS(Cart)= 0.00106323 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87541 0.00023 -0.00025 0.00030 0.00005 2.87546 R2 2.85550 -0.00109 0.00268 -0.00420 -0.00152 2.85398 R3 2.07444 0.00050 -0.00018 0.00151 0.00133 2.07577 R4 2.07476 0.00062 -0.00146 0.00229 0.00083 2.07559 R5 2.64960 0.00013 -0.00007 0.00037 0.00030 2.64990 R6 2.64445 0.00005 0.00003 0.00011 0.00014 2.64459 R7 2.63408 0.00026 -0.00014 0.00056 0.00042 2.63450 R8 2.05502 -0.00005 -0.00017 -0.00008 -0.00024 2.05477 R9 2.64031 0.00011 -0.00016 0.00020 0.00004 2.64034 R10 2.05430 0.00001 0.00000 0.00004 0.00004 2.05434 R11 2.63528 0.00023 -0.00007 0.00047 0.00040 2.63567 R12 2.05380 -0.00000 0.00004 -0.00003 0.00001 2.05381 R13 2.63934 0.00013 -0.00033 0.00028 -0.00005 2.63930 R14 2.05425 0.00000 -0.00000 -0.00000 -0.00000 2.05424 R15 2.05601 0.00006 -0.00010 0.00022 0.00013 2.05614 R16 2.52061 -0.00026 0.00065 -0.00070 -0.00004 2.52056 R17 2.05909 0.00057 -0.00124 0.00191 0.00067 2.05975 R18 2.05322 0.00020 -0.00016 0.00055 0.00038 2.05360 R19 2.05709 -0.00009 -0.00004 -0.00016 -0.00020 2.05689 A1 1.97462 0.00024 0.00374 0.00080 0.00453 1.97916 A2 1.91909 -0.00016 -0.00158 0.00055 -0.00103 1.91806 A3 1.89604 0.00006 -0.00153 -0.00020 -0.00176 1.89428 A4 1.89885 0.00016 -0.00251 0.00340 0.00090 1.89975 A5 1.91473 -0.00044 0.00339 -0.00491 -0.00152 1.91320 A6 1.85686 0.00012 -0.00177 0.00027 -0.00150 1.85535 A7 2.10263 0.00014 0.00107 0.00050 0.00154 2.10417 A8 2.11404 -0.00029 -0.00074 -0.00085 -0.00161 2.11242 A9 2.06652 0.00015 -0.00030 0.00036 0.00004 2.06656 A10 2.10947 -0.00014 0.00007 -0.00040 -0.00033 2.10914 A11 2.08117 0.00003 -0.00010 -0.00005 -0.00016 2.08102 A12 2.09252 0.00011 0.00003 0.00045 0.00048 2.09300 A13 2.09739 0.00006 0.00007 0.00031 0.00038 2.09776 A14 2.09092 -0.00009 0.00016 -0.00062 -0.00046 2.09045 A15 2.09488 0.00003 -0.00023 0.00031 0.00009 2.09497 A16 2.08615 -0.00004 -0.00002 -0.00026 -0.00029 2.08586 A17 2.09834 0.00001 0.00010 0.00005 0.00015 2.09849 A18 2.09870 0.00003 -0.00008 0.00022 0.00014 2.09884 A19 2.09569 0.00003 -0.00013 0.00021 0.00008 2.09578 A20 2.09649 0.00007 -0.00031 0.00061 0.00030 2.09679 A21 2.09100 -0.00011 0.00044 -0.00082 -0.00038 2.09062 A22 2.11113 -0.00006 0.00031 -0.00019 0.00013 2.11126 A23 2.08328 0.00008 -0.00042 0.00042 -0.00000 2.08328 A24 2.08877 -0.00001 0.00011 -0.00023 -0.00012 2.08865 A25 2.17682 0.00053 -0.00400 0.00425 0.00024 2.17707 A26 2.02072 -0.00039 0.00366 -0.00296 0.00069 2.02141 A27 2.08556 -0.00014 0.00036 -0.00125 -0.00090 2.08466 A28 2.12490 0.00012 -0.00029 0.00077 0.00048 2.12538 A29 2.12452 -0.00011 -0.00018 -0.00003 -0.00021 2.12431 A30 2.03374 -0.00001 0.00046 -0.00073 -0.00027 2.03347 D1 -1.01071 -0.00020 0.07440 -0.00621 0.06819 -0.94252 D2 2.13020 -0.00012 0.07902 -0.00089 0.07813 2.20832 D3 1.11624 0.00006 0.07261 -0.00086 0.07174 1.18799 D4 -2.02604 0.00014 0.07723 0.00446 0.08168 -1.94435 D5 -3.14138 0.00015 0.06871 -0.00034 0.06838 -3.07300 D6 -0.00047 0.00023 0.07333 0.00498 0.07832 0.07785 D7 2.10921 0.00011 0.01213 0.00358 0.01571 2.12491 D8 -1.01896 0.00006 0.01117 0.00077 0.01193 -1.00703 D9 -0.02905 0.00004 0.01343 -0.00013 0.01330 -0.01575 D10 3.12597 -0.00001 0.01247 -0.00295 0.00952 3.13549 D11 -2.05380 0.00004 0.01508 0.00034 0.01544 -2.03836 D12 1.10122 -0.00001 0.01412 -0.00248 0.01166 1.11288 D13 -3.13345 0.00003 0.00672 0.00107 0.00781 -3.12564 D14 0.01563 0.00002 0.00752 0.00062 0.00815 0.02378 D15 0.00881 -0.00004 0.00223 -0.00410 -0.00188 0.00693 D16 -3.12529 -0.00005 0.00302 -0.00455 -0.00153 -3.12683 D17 3.13520 -0.00003 -0.00749 -0.00127 -0.00874 3.12645 D18 -0.00195 -0.00006 -0.00810 -0.00236 -0.01045 -0.01240 D19 -0.00707 0.00004 -0.00295 0.00394 0.00099 -0.00608 D20 3.13897 0.00001 -0.00357 0.00285 -0.00072 3.13825 D21 -0.00514 0.00002 -0.00000 0.00121 0.00121 -0.00392 D22 3.13787 0.00003 -0.00014 0.00162 0.00149 3.13936 D23 3.12892 0.00002 -0.00080 0.00166 0.00087 3.12979 D24 -0.01126 0.00003 -0.00093 0.00207 0.00114 -0.01012 D25 -0.00048 0.00002 -0.00155 0.00193 0.00037 -0.00011 D26 -3.13951 -0.00001 0.00034 -0.00064 -0.00030 -3.13981 D27 3.13970 0.00001 -0.00142 0.00151 0.00010 3.13979 D28 0.00067 -0.00002 0.00047 -0.00105 -0.00058 0.00009 D29 0.00221 -0.00002 0.00084 -0.00209 -0.00125 0.00096 D30 -3.13898 -0.00001 0.00219 -0.00173 0.00046 -3.13852 D31 3.14124 0.00000 -0.00105 0.00048 -0.00057 3.14066 D32 0.00004 0.00002 0.00030 0.00084 0.00114 0.00118 D33 0.00164 -0.00001 0.00145 -0.00089 0.00057 0.00221 D34 3.13878 0.00002 0.00206 0.00021 0.00228 3.14105 D35 -3.14035 -0.00002 0.00010 -0.00124 -0.00114 -3.14149 D36 -0.00321 0.00000 0.00071 -0.00015 0.00057 -0.00264 D37 -3.13443 -0.00019 0.00117 -0.00715 -0.00598 -3.14041 D38 0.01492 -0.00024 0.00401 -0.00978 -0.00577 0.00915 D39 -0.00673 -0.00015 0.00219 -0.00425 -0.00206 -0.00879 D40 -3.14057 -0.00019 0.00503 -0.00688 -0.00185 3.14077 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.157437 0.001800 NO RMS Displacement 0.049083 0.001200 NO Predicted change in Energy=-1.996509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459655 0.143793 0.023474 2 6 0 -0.241118 0.087865 1.528288 3 6 0 1.035752 0.290518 2.071322 4 6 0 1.246255 0.221880 3.447747 5 6 0 0.179541 -0.046865 4.309194 6 6 0 -1.096235 -0.245588 3.781747 7 6 0 -1.301793 -0.176809 2.402014 8 1 0 -2.299720 -0.333413 1.997672 9 1 0 -1.933995 -0.452489 4.442841 10 1 0 0.342571 -0.098888 5.382466 11 1 0 2.243846 0.379814 3.849834 12 1 0 1.866971 0.510831 1.405857 13 6 0 0.041943 1.420540 -0.608351 14 6 0 0.954693 1.480573 -1.579109 15 1 0 1.282113 2.427934 -1.998949 16 1 0 1.405216 0.582275 -1.997240 17 1 0 -0.384580 2.343736 -0.216136 18 1 0 0.036780 -0.709438 -0.458341 19 1 0 -1.533358 0.029748 -0.177878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521629 0.000000 3 C 2.539971 1.402266 0.000000 4 C 3.826470 2.431987 1.394118 0.000000 5 C 4.337318 2.815767 2.419710 1.397210 0.000000 6 C 3.831641 2.433206 2.785378 2.411917 1.394739 7 C 2.543509 1.399458 2.406630 2.782995 2.418382 8 H 2.740625 2.153053 3.394125 3.871047 3.401761 9 H 4.696811 3.413566 3.872410 3.399850 2.156253 10 H 5.424137 3.902596 3.405262 2.159323 1.086829 11 H 4.691019 3.413188 2.151876 1.087108 2.157411 12 H 2.731096 2.153584 1.087339 2.153623 3.404087 13 C 1.510260 2.534043 3.073314 4.397623 5.133660 14 C 2.521038 3.609088 3.840371 5.190240 6.132377 15 H 3.513011 4.498617 4.603949 5.876602 6.865345 16 H 2.784473 3.922270 4.095708 5.459215 6.455169 17 H 2.214226 2.855267 3.386077 4.537172 5.148963 18 H 1.098452 2.158614 2.897767 4.193769 4.815472 19 H 1.098357 2.141090 3.424504 4.572562 4.803510 6 7 8 9 10 6 C 0.000000 7 C 1.396655 0.000000 8 H 2.153837 1.088060 0.000000 9 H 1.087058 2.154217 2.475234 0.000000 10 H 2.157310 3.404864 4.300411 2.488108 0.000000 11 H 3.398810 3.870087 4.958144 4.301017 2.488567 12 H 3.872675 3.392085 4.292354 4.959697 4.302205 13 C 4.831604 3.663257 3.918047 5.738215 6.187805 14 C 5.993723 4.867031 5.164795 6.953066 7.164700 15 H 6.798580 5.729723 6.035523 7.754795 7.858298 16 H 6.351323 5.220876 5.524885 7.327735 7.486873 17 H 4.816027 3.748218 3.966842 5.650277 6.151383 18 H 4.413301 3.202671 3.410663 5.288814 5.880587 19 H 3.993184 2.598486 2.334998 4.663057 5.869675 11 12 13 14 15 11 H 0.000000 12 H 2.476333 0.000000 13 C 5.080050 2.866241 0.000000 14 C 5.687443 3.268436 1.333824 0.000000 15 H 6.271203 3.950955 2.118165 1.086720 0.000000 16 H 5.910378 3.435025 2.119012 1.088459 1.849760 17 H 5.224723 3.325641 1.089975 2.096759 2.442003 18 H 4.961651 2.883381 2.135261 2.625802 3.710449 19 H 5.532837 3.781784 2.145037 3.202927 4.122435 16 17 18 19 16 H 0.000000 17 H 3.078708 0.000000 18 H 2.430916 3.091615 0.000000 19 H 3.500083 2.583736 1.757950 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426890 0.823433 0.431674 2 6 0 0.006085 0.360422 0.213596 3 6 0 0.325420 -1.004819 0.235815 4 6 0 1.639330 -1.434596 0.055544 5 6 0 2.660232 -0.504327 -0.155534 6 6 0 2.354730 0.856233 -0.184559 7 6 0 1.037026 1.281823 -0.002419 8 1 0 0.806257 2.344872 -0.025821 9 1 0 3.140615 1.588638 -0.350887 10 1 0 3.684508 -0.838716 -0.297798 11 1 0 1.867636 -2.497221 0.078098 12 1 0 -0.467302 -1.733174 0.388778 13 6 0 -2.417223 0.169257 -0.502231 14 6 0 -3.471830 -0.547504 -0.110894 15 1 0 -4.154378 -0.998651 -0.826126 16 1 0 -3.697758 -0.704916 0.942159 17 1 0 -2.225332 0.302686 -1.566853 18 1 0 -1.730819 0.623206 1.468078 19 1 0 -1.464707 1.913737 0.304419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2170843 0.9712250 0.8256559 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.0354337246 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999961 0.008599 -0.000106 0.001917 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956964781 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444419 0.000854971 -0.000251007 2 6 0.000346953 0.000012347 0.000406777 3 6 0.000089820 0.000082396 -0.000218237 4 6 -0.000124898 -0.000045514 0.000237153 5 6 0.000147136 -0.000009356 0.000047064 6 6 -0.000033530 0.000018915 0.000009738 7 6 -0.000177738 -0.000066420 -0.000132325 8 1 -0.000035141 -0.000005341 0.000030781 9 1 -0.000030867 -0.000000391 -0.000031799 10 1 0.000005429 0.000002128 -0.000012341 11 1 0.000015627 0.000033509 -0.000023761 12 1 -0.000025842 -0.000070615 -0.000003679 13 6 0.000075587 -0.001373744 -0.000255038 14 6 -0.000237813 0.000268013 0.000052797 15 1 -0.000061710 0.000034566 -0.000120260 16 1 0.000106053 -0.000009150 0.000167746 17 1 -0.000163063 0.000201238 0.000337850 18 1 0.000086199 -0.000215849 -0.000014855 19 1 -0.000426621 0.000288294 -0.000226604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373744 RMS 0.000271605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912806 RMS 0.000167916 Search for a local minimum. Step number 12 out of a maximum of 99 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 10 11 12 DE= -2.03D-05 DEPred=-2.00D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 3.0117D+00 5.6022D-01 Trust test= 1.02D+00 RLast= 1.87D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00303 0.01254 0.01628 0.01738 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.01771 Eigenvalues --- 0.01796 0.01807 0.03386 0.03653 0.04608 Eigenvalues --- 0.05418 0.10523 0.13520 0.14505 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16016 0.16043 Eigenvalues --- 0.16361 0.20947 0.21445 0.22001 0.22030 Eigenvalues --- 0.23365 0.24914 0.29359 0.33228 0.34764 Eigenvalues --- 0.34808 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34854 0.34925 0.34977 0.38155 0.38259 Eigenvalues --- 0.38764 0.41780 0.41813 0.41884 0.47720 Eigenvalues --- 0.66287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.08758298D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26978 -0.36142 -0.13595 0.12787 0.09971 Iteration 1 RMS(Cart)= 0.00955347 RMS(Int)= 0.00002673 Iteration 2 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87546 0.00033 -0.00018 0.00102 0.00084 2.87630 R2 2.85398 -0.00091 -0.00210 -0.00065 -0.00275 2.85123 R3 2.07577 0.00021 0.00072 -0.00017 0.00055 2.07632 R4 2.07559 0.00043 0.00120 0.00015 0.00134 2.07694 R5 2.64990 -0.00001 0.00010 -0.00017 -0.00008 2.64982 R6 2.64459 0.00009 -0.00001 0.00022 0.00021 2.64480 R7 2.63450 0.00019 0.00021 0.00025 0.00046 2.63496 R8 2.05477 -0.00003 0.00002 -0.00010 -0.00007 2.05470 R9 2.64034 -0.00004 0.00019 -0.00034 -0.00014 2.64020 R10 2.05434 0.00001 0.00000 0.00003 0.00003 2.05437 R11 2.63567 0.00012 0.00028 -0.00000 0.00028 2.63595 R12 2.05381 -0.00001 -0.00002 -0.00002 -0.00004 2.05377 R13 2.63930 0.00003 0.00016 -0.00012 0.00004 2.63934 R14 2.05424 0.00000 -0.00001 0.00003 0.00001 2.05426 R15 2.05614 0.00002 0.00011 -0.00004 0.00007 2.05620 R16 2.52056 -0.00019 -0.00036 -0.00008 -0.00045 2.52012 R17 2.05975 0.00036 0.00105 0.00006 0.00111 2.06086 R18 2.05360 0.00006 0.00034 -0.00021 0.00013 2.05373 R19 2.05689 -0.00001 -0.00011 0.00013 0.00002 2.05691 A1 1.97916 0.00019 -0.00073 0.00158 0.00086 1.98002 A2 1.91806 -0.00013 0.00040 -0.00057 -0.00017 1.91789 A3 1.89428 0.00014 -0.00009 0.00051 0.00045 1.89474 A4 1.89975 0.00011 0.00185 0.00049 0.00233 1.90208 A5 1.91320 -0.00041 -0.00228 -0.00177 -0.00404 1.90916 A6 1.85535 0.00009 0.00090 -0.00039 0.00051 1.85587 A7 2.10417 0.00015 -0.00018 0.00082 0.00066 2.10483 A8 2.11242 -0.00024 -0.00025 -0.00078 -0.00101 2.11142 A9 2.06656 0.00009 0.00038 -0.00003 0.00036 2.06692 A10 2.10914 -0.00009 -0.00026 -0.00008 -0.00035 2.10879 A11 2.08102 0.00002 0.00007 0.00002 0.00008 2.08110 A12 2.09300 0.00007 0.00020 0.00007 0.00027 2.09328 A13 2.09776 0.00004 0.00009 0.00011 0.00020 2.09796 A14 2.09045 -0.00005 -0.00031 -0.00005 -0.00035 2.09010 A15 2.09497 0.00001 0.00021 -0.00006 0.00015 2.09512 A16 2.08586 -0.00001 -0.00007 -0.00002 -0.00009 2.08577 A17 2.09849 -0.00000 -0.00002 -0.00000 -0.00002 2.09847 A18 2.09884 0.00001 0.00009 0.00002 0.00011 2.09894 A19 2.09578 0.00002 0.00008 0.00003 0.00011 2.09589 A20 2.09679 0.00004 0.00034 -0.00004 0.00030 2.09709 A21 2.09062 -0.00006 -0.00042 0.00001 -0.00041 2.09021 A22 2.11126 -0.00005 -0.00023 -0.00001 -0.00024 2.11102 A23 2.08328 0.00007 0.00028 0.00014 0.00043 2.08370 A24 2.08865 -0.00002 -0.00006 -0.00013 -0.00019 2.08846 A25 2.17707 0.00055 0.00204 0.00128 0.00332 2.18039 A26 2.02141 -0.00048 -0.00152 -0.00125 -0.00277 2.01864 A27 2.08466 -0.00007 -0.00049 -0.00004 -0.00054 2.08413 A28 2.12538 0.00006 0.00034 0.00002 0.00037 2.12575 A29 2.12431 -0.00008 -0.00006 -0.00022 -0.00028 2.12403 A30 2.03347 0.00002 -0.00029 0.00021 -0.00008 2.03339 D1 -0.94252 -0.00016 -0.01159 -0.00017 -0.01176 -0.95428 D2 2.20832 -0.00016 -0.01266 -0.00117 -0.01383 2.19449 D3 1.18799 0.00002 -0.00942 0.00115 -0.00827 1.17972 D4 -1.94435 0.00002 -0.01049 0.00014 -0.01035 -1.95470 D5 -3.07300 0.00013 -0.00816 0.00066 -0.00749 -3.08049 D6 0.07785 0.00013 -0.00923 -0.00034 -0.00957 0.06828 D7 2.12491 0.00001 0.00561 -0.00071 0.00492 2.12983 D8 -1.00703 -0.00001 0.00239 0.00090 0.00330 -1.00373 D9 -0.01575 -0.00003 0.00426 -0.00142 0.00284 -0.01291 D10 3.13549 -0.00005 0.00104 0.00019 0.00122 3.13671 D11 -2.03836 0.00002 0.00342 -0.00025 0.00316 -2.03520 D12 1.11288 0.00001 0.00020 0.00135 0.00154 1.11442 D13 -3.12564 -0.00001 -0.00178 -0.00030 -0.00208 -3.12773 D14 0.02378 -0.00003 -0.00194 -0.00152 -0.00346 0.02032 D15 0.00693 -0.00001 -0.00074 0.00068 -0.00006 0.00687 D16 -3.12683 -0.00003 -0.00090 -0.00055 -0.00144 -3.12827 D17 3.12645 0.00001 0.00171 0.00035 0.00205 3.12850 D18 -0.01240 0.00000 0.00130 0.00039 0.00168 -0.01073 D19 -0.00608 0.00001 0.00064 -0.00063 0.00001 -0.00607 D20 3.13825 0.00000 0.00023 -0.00060 -0.00036 3.13789 D21 -0.00392 0.00001 0.00043 -0.00006 0.00037 -0.00355 D22 3.13936 0.00001 0.00022 0.00007 0.00029 3.13965 D23 3.12979 0.00003 0.00058 0.00118 0.00176 3.13155 D24 -0.01012 0.00003 0.00038 0.00130 0.00168 -0.00843 D25 -0.00011 -0.00001 0.00000 -0.00062 -0.00062 -0.00072 D26 -3.13981 0.00000 -0.00056 0.00049 -0.00007 -3.13988 D27 3.13979 -0.00001 0.00021 -0.00075 -0.00054 3.13925 D28 0.00009 -0.00000 -0.00035 0.00036 0.00001 0.00009 D29 0.00096 0.00000 -0.00009 0.00066 0.00057 0.00153 D30 -3.13852 0.00000 -0.00020 0.00053 0.00033 -3.13819 D31 3.14066 -0.00000 0.00046 -0.00044 0.00002 3.14068 D32 0.00118 -0.00000 0.00036 -0.00057 -0.00021 0.00097 D33 0.00221 -0.00001 -0.00024 -0.00003 -0.00027 0.00194 D34 3.14105 0.00000 0.00018 -0.00007 0.00010 3.14116 D35 -3.14149 -0.00001 -0.00013 0.00010 -0.00004 -3.14152 D36 -0.00264 0.00000 0.00028 0.00006 0.00034 -0.00230 D37 -3.14041 -0.00012 -0.00524 0.00094 -0.00430 3.13847 D38 0.00915 -0.00018 -0.00522 -0.00073 -0.00594 0.00321 D39 -0.00879 -0.00010 -0.00190 -0.00073 -0.00264 -0.01143 D40 3.14077 -0.00016 -0.00188 -0.00240 -0.00428 3.13649 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.033286 0.001800 NO RMS Displacement 0.009552 0.001200 NO Predicted change in Energy=-4.297403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453221 0.138734 0.022940 2 6 0 -0.236321 0.083955 1.528483 3 6 0 1.040544 0.281501 2.073299 4 6 0 1.247620 0.216050 3.450644 5 6 0 0.177852 -0.044647 4.310655 6 6 0 -1.098036 -0.237900 3.781062 7 6 0 -1.300446 -0.172356 2.400684 8 1 0 -2.298545 -0.324591 1.995007 9 1 0 -1.938506 -0.438248 4.440746 10 1 0 0.338430 -0.094190 5.384390 11 1 0 2.245244 0.370201 3.854160 12 1 0 1.874467 0.493936 1.408719 13 6 0 0.039295 1.417521 -0.608425 14 6 0 0.948173 1.487753 -1.581804 15 1 0 1.264499 2.438633 -2.002370 16 1 0 1.407829 0.594411 -2.000643 17 1 0 -0.393845 2.336859 -0.212786 18 1 0 0.047140 -0.713074 -0.457993 19 1 0 -1.526946 0.021466 -0.180318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522073 0.000000 3 C 2.540804 1.402224 0.000000 4 C 3.827270 2.431920 1.394362 0.000000 5 C 4.337785 2.815769 2.419993 1.397134 0.000000 6 C 3.831595 2.433157 2.785634 2.411918 1.394886 7 C 2.543273 1.399569 2.406948 2.783148 2.418608 8 H 2.740244 2.153444 3.394553 3.871235 3.401931 9 H 4.696381 3.413415 3.872671 3.399971 2.156575 10 H 5.424584 3.902576 3.405500 2.159224 1.086806 11 H 4.691858 3.413045 2.151891 1.087125 2.157450 12 H 2.732157 2.153567 1.087300 2.153976 3.404379 13 C 1.508803 2.533917 3.079721 4.402229 5.133660 14 C 2.521698 3.612141 3.850111 5.199272 6.136995 15 H 3.513115 4.501544 4.616758 5.888593 6.870354 16 H 2.786761 3.926643 4.102416 5.466750 6.461712 17 H 2.211526 2.851737 3.392366 4.540149 5.143921 18 H 1.098743 2.159095 2.895422 4.193073 4.817040 19 H 1.099068 2.142339 3.426136 4.573834 4.804117 6 7 8 9 10 6 C 0.000000 7 C 1.396677 0.000000 8 H 2.153771 1.088095 0.000000 9 H 1.087066 2.153990 2.474710 0.000000 10 H 2.157487 3.405074 4.300540 2.488630 0.000000 11 H 3.398919 3.870255 4.958347 4.301329 2.488614 12 H 3.872901 3.392346 4.292755 4.959930 4.302471 13 C 4.827166 3.657506 3.908747 5.731466 6.187777 14 C 5.993762 4.865436 5.159394 6.950792 7.169532 15 H 6.796579 5.725653 6.025754 7.749157 7.863652 16 H 6.356116 5.224401 5.526933 7.331837 7.493764 17 H 4.803758 3.734744 3.947854 5.634053 6.146105 18 H 4.416651 3.206306 3.416192 5.293011 5.882287 19 H 3.992964 2.598161 2.333914 4.662076 5.870177 11 12 13 14 15 11 H 0.000000 12 H 2.476483 0.000000 13 C 5.087018 2.879189 0.000000 14 C 5.699213 3.284650 1.333589 0.000000 15 H 6.288022 3.973593 2.118226 1.086790 0.000000 16 H 5.918637 3.442615 2.118647 1.088471 1.849784 17 H 5.231881 3.342287 1.090562 2.096713 2.441941 18 H 4.959819 2.877605 2.135913 2.630295 3.714879 19 H 5.534261 3.783896 2.141345 3.200059 4.117613 16 17 18 19 16 H 0.000000 17 H 3.078731 0.000000 18 H 2.437368 3.091390 0.000000 19 H 3.500679 2.577988 1.759090 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428042 0.815404 0.440829 2 6 0 0.006109 0.356179 0.219405 3 6 0 0.330091 -1.007939 0.240642 4 6 0 1.645010 -1.432988 0.054728 5 6 0 2.661747 -0.499248 -0.160580 6 6 0 2.351178 0.860329 -0.188932 7 6 0 1.032779 1.281409 -0.001251 8 1 0 0.798364 2.343703 -0.024312 9 1 0 3.133498 1.595740 -0.358812 10 1 0 3.686541 -0.830110 -0.307125 11 1 0 1.876919 -2.494870 0.076335 12 1 0 -0.459235 -1.738868 0.398534 13 6 0 -2.416507 0.171951 -0.500124 14 6 0 -3.474950 -0.545697 -0.121785 15 1 0 -4.157178 -0.984810 -0.844873 16 1 0 -3.703803 -0.717304 0.928427 17 1 0 -2.219626 0.316450 -1.562989 18 1 0 -1.731812 0.606450 1.475864 19 1 0 -1.468165 1.907223 0.321359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2160383 0.9701199 0.8254702 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.9841690839 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001705 0.000002 -0.000552 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956972317 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044811 0.000072749 -0.000087553 2 6 0.000014606 0.000106057 0.000152632 3 6 -0.000025357 -0.000036924 -0.000101811 4 6 -0.000025366 -0.000047443 0.000020258 5 6 0.000004581 0.000047982 -0.000018820 6 6 0.000001314 -0.000021328 0.000009846 7 6 -0.000040285 -0.000021743 -0.000015463 8 1 0.000021148 -0.000001306 0.000008855 9 1 0.000003274 -0.000004867 0.000005990 10 1 0.000000206 -0.000002676 -0.000001993 11 1 0.000002509 0.000004781 -0.000007371 12 1 0.000001881 0.000025582 -0.000004937 13 6 0.000040982 -0.000202924 0.000006662 14 6 0.000052478 0.000068912 -0.000043332 15 1 -0.000029889 -0.000005211 0.000001414 16 1 -0.000004400 -0.000021777 0.000027987 17 1 -0.000057677 -0.000008274 0.000057194 18 1 0.000016726 -0.000010690 -0.000017970 19 1 -0.000021542 0.000059101 0.000008412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202924 RMS 0.000049246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163607 RMS 0.000033029 Search for a local minimum. Step number 13 out of a maximum of 99 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 10 11 12 13 DE= -7.54D-06 DEPred=-4.30D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 3.0117D+00 8.8936D-02 Trust test= 1.75D+00 RLast= 2.96D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00333 0.01272 0.01638 0.01741 Eigenvalues --- 0.01764 0.01765 0.01765 0.01770 0.01783 Eigenvalues --- 0.01796 0.01851 0.03348 0.03407 0.04461 Eigenvalues --- 0.05420 0.10516 0.12822 0.14590 0.15859 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16059 Eigenvalues --- 0.16175 0.18603 0.21645 0.22010 0.22016 Eigenvalues --- 0.22798 0.25388 0.29324 0.31310 0.34592 Eigenvalues --- 0.34768 0.34812 0.34813 0.34814 0.34819 Eigenvalues --- 0.34824 0.34934 0.34943 0.35706 0.38281 Eigenvalues --- 0.38687 0.41706 0.41798 0.41871 0.47753 Eigenvalues --- 0.66385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.87591985D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83245 0.39815 -0.26804 -0.03686 0.07652 RFO-DIIS coefs: -0.00222 Iteration 1 RMS(Cart)= 0.00660071 RMS(Int)= 0.00001161 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 0.00004 -0.00024 0.00053 0.00030 2.87660 R2 2.85123 -0.00016 -0.00061 -0.00011 -0.00072 2.85051 R3 2.07632 0.00002 0.00036 -0.00024 0.00012 2.07644 R4 2.07694 0.00001 0.00029 -0.00018 0.00011 2.07705 R5 2.64982 -0.00008 0.00014 -0.00033 -0.00020 2.64962 R6 2.64480 0.00001 0.00002 0.00003 0.00006 2.64486 R7 2.63496 0.00000 0.00004 0.00002 0.00006 2.63502 R8 2.05470 0.00001 -0.00001 -0.00001 -0.00002 2.05468 R9 2.64020 -0.00001 0.00010 -0.00017 -0.00008 2.64012 R10 2.05437 0.00000 0.00000 0.00000 0.00001 2.05438 R11 2.63595 -0.00000 0.00008 -0.00006 0.00003 2.63598 R12 2.05377 -0.00000 0.00000 -0.00001 -0.00001 2.05376 R13 2.63934 0.00000 0.00004 -0.00005 -0.00001 2.63932 R14 2.05426 0.00000 -0.00000 0.00001 0.00001 2.05426 R15 2.05620 -0.00002 0.00005 -0.00011 -0.00005 2.05615 R16 2.52012 0.00003 -0.00011 0.00013 0.00003 2.52014 R17 2.06086 0.00004 0.00023 -0.00007 0.00016 2.06102 R18 2.05373 -0.00001 0.00012 -0.00016 -0.00004 2.05370 R19 2.05691 0.00001 -0.00004 0.00005 0.00001 2.05692 A1 1.98002 -0.00004 0.00041 -0.00009 0.00032 1.98034 A2 1.91789 0.00002 0.00010 -0.00013 -0.00004 1.91785 A3 1.89474 0.00002 -0.00030 0.00014 -0.00015 1.89458 A4 1.90208 0.00001 0.00025 -0.00001 0.00023 1.90231 A5 1.90916 -0.00002 -0.00013 -0.00048 -0.00061 1.90855 A6 1.85587 0.00002 -0.00038 0.00062 0.00024 1.85611 A7 2.10483 -0.00011 0.00011 -0.00024 -0.00013 2.10470 A8 2.11142 0.00006 -0.00007 -0.00002 -0.00008 2.11133 A9 2.06692 0.00005 -0.00005 0.00026 0.00020 2.06712 A10 2.10879 -0.00003 -0.00000 -0.00016 -0.00017 2.10862 A11 2.08110 0.00001 -0.00007 0.00011 0.00004 2.08114 A12 2.09328 0.00001 0.00007 0.00005 0.00012 2.09340 A13 2.09796 0.00001 0.00006 0.00002 0.00008 2.09804 A14 2.09010 -0.00001 -0.00011 0.00001 -0.00011 2.08999 A15 2.09512 0.00000 0.00006 -0.00003 0.00003 2.09515 A16 2.08577 0.00001 -0.00008 0.00010 0.00003 2.08580 A17 2.09847 -0.00000 0.00004 -0.00005 -0.00001 2.09846 A18 2.09894 -0.00001 0.00004 -0.00005 -0.00001 2.09893 A19 2.09589 -0.00002 0.00002 -0.00006 -0.00004 2.09585 A20 2.09709 0.00000 0.00010 -0.00009 0.00001 2.09710 A21 2.09021 0.00001 -0.00013 0.00015 0.00003 2.09023 A22 2.11102 -0.00003 0.00006 -0.00015 -0.00010 2.11092 A23 2.08370 0.00001 -0.00003 0.00011 0.00008 2.08379 A24 2.08846 0.00001 -0.00003 0.00005 0.00001 2.08847 A25 2.18039 0.00010 0.00028 0.00033 0.00061 2.18100 A26 2.01864 -0.00012 0.00001 -0.00074 -0.00073 2.01791 A27 2.08413 0.00003 -0.00028 0.00041 0.00012 2.08425 A28 2.12575 -0.00000 0.00011 -0.00005 0.00006 2.12581 A29 2.12403 -0.00003 0.00014 -0.00042 -0.00027 2.12376 A30 2.03339 0.00003 -0.00025 0.00047 0.00021 2.03360 D1 -0.95428 -0.00001 0.00944 -0.00000 0.00943 -0.94484 D2 2.19449 0.00001 0.01138 -0.00020 0.01118 2.20567 D3 1.17972 -0.00002 0.01011 -0.00018 0.00993 1.18965 D4 -1.95470 0.00000 0.01204 -0.00037 0.01167 -1.94303 D5 -3.08049 0.00003 0.00954 0.00057 0.01011 -3.07038 D6 0.06828 0.00005 0.01148 0.00038 0.01185 0.08013 D7 2.12983 -0.00000 -0.00178 -0.00020 -0.00198 2.12786 D8 -1.00373 -0.00001 -0.00255 0.00016 -0.00239 -1.00612 D9 -0.01291 -0.00000 -0.00236 0.00004 -0.00232 -0.01523 D10 3.13671 -0.00001 -0.00313 0.00040 -0.00273 3.13398 D11 -2.03520 -0.00002 -0.00197 -0.00042 -0.00240 -2.03760 D12 1.11442 -0.00002 -0.00274 -0.00007 -0.00281 1.11161 D13 -3.12773 0.00001 0.00125 0.00005 0.00130 -3.12643 D14 0.02032 0.00002 0.00151 0.00021 0.00171 0.02203 D15 0.00687 -0.00001 -0.00064 0.00024 -0.00040 0.00647 D16 -3.12827 0.00000 -0.00038 0.00039 0.00001 -3.12826 D17 3.12850 -0.00001 -0.00136 -0.00001 -0.00137 3.12713 D18 -0.01073 -0.00001 -0.00167 0.00034 -0.00132 -0.01205 D19 -0.00607 0.00001 0.00053 -0.00020 0.00034 -0.00573 D20 3.13789 0.00001 0.00023 0.00016 0.00038 3.13827 D21 -0.00355 -0.00000 0.00024 -0.00025 -0.00002 -0.00357 D22 3.13965 0.00001 0.00032 0.00012 0.00045 3.14010 D23 3.13155 -0.00001 -0.00003 -0.00041 -0.00044 3.13111 D24 -0.00843 -0.00000 0.00006 -0.00003 0.00003 -0.00840 D25 -0.00072 0.00001 0.00029 0.00022 0.00051 -0.00022 D26 -3.13988 0.00000 -0.00011 0.00025 0.00013 -3.13975 D27 3.13925 0.00000 0.00020 -0.00016 0.00004 3.13929 D28 0.00009 -0.00001 -0.00020 -0.00013 -0.00033 -0.00024 D29 0.00153 -0.00001 -0.00039 -0.00018 -0.00057 0.00095 D30 -3.13819 -0.00001 -0.00013 -0.00025 -0.00038 -3.13857 D31 3.14068 -0.00000 0.00001 -0.00021 -0.00020 3.14048 D32 0.00097 0.00000 0.00027 -0.00027 -0.00000 0.00096 D33 0.00194 0.00000 -0.00002 0.00017 0.00015 0.00209 D34 3.14116 -0.00000 0.00028 -0.00018 0.00010 3.14126 D35 -3.14152 0.00000 -0.00028 0.00024 -0.00005 -3.14157 D36 -0.00230 -0.00000 0.00002 -0.00012 -0.00009 -0.00240 D37 3.13847 -0.00002 -0.00125 0.00029 -0.00096 3.13751 D38 0.00321 -0.00002 -0.00116 0.00029 -0.00086 0.00234 D39 -0.01143 -0.00002 -0.00045 -0.00009 -0.00054 -0.01196 D40 3.13649 -0.00001 -0.00036 -0.00008 -0.00044 3.13605 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.021512 0.001800 NO RMS Displacement 0.006601 0.001200 NO Predicted change in Energy=-8.565630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456823 0.142769 0.023511 2 6 0 -0.238582 0.086982 1.528982 3 6 0 1.038046 0.287939 2.072840 4 6 0 1.246623 0.220061 3.449872 5 6 0 0.178694 -0.046482 4.310309 6 6 0 -1.096923 -0.243766 3.781511 7 6 0 -1.300930 -0.175712 2.401497 8 1 0 -2.298763 -0.331014 1.996404 9 1 0 -1.935935 -0.449032 4.441545 10 1 0 0.340505 -0.097775 5.383773 11 1 0 2.244013 0.377345 3.852768 12 1 0 1.870418 0.505319 1.407931 13 6 0 0.042630 1.417862 -0.608963 14 6 0 0.952239 1.482943 -1.582036 15 1 0 1.272777 2.431859 -2.003796 16 1 0 1.408105 0.586927 -1.999320 17 1 0 -0.386563 2.339576 -0.214319 18 1 0 0.037340 -0.712568 -0.457714 19 1 0 -1.531642 0.032783 -0.178344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522230 0.000000 3 C 2.540760 1.402121 0.000000 4 C 3.827225 2.431740 1.394392 0.000000 5 C 4.337779 2.815618 2.420039 1.397093 0.000000 6 C 3.831670 2.433111 2.785742 2.411914 1.394900 7 C 2.543376 1.399598 2.407031 2.783120 2.418584 8 H 2.740350 2.153498 3.394590 3.871178 3.401897 9 H 4.696491 3.413407 3.872784 3.399967 2.156600 10 H 5.424574 3.902421 3.405527 2.159176 1.086802 11 H 4.691775 3.412853 2.151858 1.087129 2.157433 12 H 2.732053 2.153494 1.087291 2.154070 3.404440 13 C 1.508423 2.533995 3.075654 4.399826 5.134399 14 C 2.521766 3.611814 3.846235 5.196310 6.136550 15 H 3.513036 4.501464 4.611991 5.885171 6.870743 16 H 2.786948 3.925613 4.099857 5.463914 6.459417 17 H 2.210761 2.852223 3.386712 4.537173 5.146362 18 H 1.098806 2.159254 2.899333 4.195402 4.816398 19 H 1.099126 2.142406 3.425818 4.573596 4.804116 6 7 8 9 10 6 C 0.000000 7 C 1.396671 0.000000 8 H 2.153750 1.088067 0.000000 9 H 1.087070 2.154004 2.474730 0.000000 10 H 2.157489 3.405048 4.300512 2.488645 0.000000 11 H 3.398928 3.870230 4.958293 4.301340 2.488585 12 H 3.872999 3.392407 4.292764 4.960033 4.302520 13 C 4.830719 3.661625 3.915179 5.736519 6.188600 14 C 5.995684 4.867899 5.163787 6.953964 7.169058 15 H 6.800310 5.729747 6.032493 7.754856 7.864118 16 H 6.354779 5.223761 5.527142 7.330796 7.491238 17 H 4.810917 3.742357 3.959275 5.643931 6.148816 18 H 4.413316 3.202229 3.409642 5.288290 5.881569 19 H 3.993232 2.598514 2.334599 4.662507 5.870189 11 12 13 14 15 11 H 0.000000 12 H 2.476526 0.000000 13 C 5.082894 2.870785 0.000000 14 C 5.694570 3.276996 1.333603 0.000000 15 H 6.282012 3.963409 2.118256 1.086769 0.000000 16 H 5.915201 3.439440 2.118506 1.088478 1.849894 17 H 5.226038 3.330188 1.090646 2.096870 2.442161 18 H 4.963625 2.885144 2.135799 2.630857 3.715386 19 H 5.533909 3.783328 2.140609 3.200466 4.117354 16 17 18 19 16 H 0.000000 17 H 3.078773 0.000000 18 H 2.438080 3.091039 0.000000 19 H 3.502163 2.575616 1.759346 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427421 0.820167 0.433923 2 6 0 0.006400 0.358180 0.215041 3 6 0 0.327572 -1.006486 0.236953 4 6 0 1.642299 -1.433902 0.054917 5 6 0 2.661430 -0.502079 -0.157091 6 6 0 2.353663 0.858149 -0.185477 7 6 0 1.035493 1.281669 -0.001779 8 1 0 0.803206 2.344400 -0.024923 9 1 0 3.137961 1.592121 -0.352465 10 1 0 3.686004 -0.834878 -0.300725 11 1 0 1.872026 -2.496261 0.076560 12 1 0 -0.463705 -1.735923 0.391884 13 6 0 -2.417345 0.169259 -0.499730 14 6 0 -3.474814 -0.546142 -0.114427 15 1 0 -4.158538 -0.990105 -0.833097 16 1 0 -3.701156 -0.710735 0.937458 17 1 0 -2.222400 0.306549 -1.563993 18 1 0 -1.729983 0.621070 1.471320 19 1 0 -1.467081 1.910868 0.304014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2190732 0.9703428 0.8251860 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.9973043321 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001107 -0.000016 0.000330 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.956973111 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017432 -0.000003838 -0.000016390 2 6 -0.000003037 0.000012004 0.000029845 3 6 -0.000010005 -0.000007412 -0.000027113 4 6 -0.000000009 0.000006693 0.000019745 5 6 0.000016000 -0.000000435 -0.000008810 6 6 -0.000011071 0.000000190 -0.000013320 7 6 -0.000005859 -0.000009724 0.000008475 8 1 0.000005498 0.000002574 -0.000003374 9 1 0.000004313 0.000002451 0.000004381 10 1 -0.000000166 -0.000001237 0.000001902 11 1 0.000000800 -0.000003666 0.000000702 12 1 -0.000000693 0.000004965 0.000002557 13 6 0.000017421 0.000012876 -0.000010326 14 6 0.000022168 0.000012041 -0.000012533 15 1 -0.000005453 -0.000000877 0.000013316 16 1 -0.000010627 -0.000007947 -0.000002247 17 1 -0.000011908 -0.000008747 0.000002092 18 1 -0.000006572 -0.000006415 0.000002890 19 1 0.000016632 -0.000003495 0.000008207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029845 RMS 0.000010566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021040 RMS 0.000006594 Search for a local minimum. Step number 14 out of a maximum of 99 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 10 11 12 13 14 DE= -7.94D-07 DEPred=-8.57D-07 R= 9.27D-01 Trust test= 9.27D-01 RLast= 2.72D-02 DXMaxT set to 1.79D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00317 0.01297 0.01652 0.01741 Eigenvalues --- 0.01765 0.01765 0.01766 0.01769 0.01789 Eigenvalues --- 0.01796 0.01890 0.03409 0.03462 0.04426 Eigenvalues --- 0.05455 0.10542 0.12570 0.14537 0.15803 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16057 Eigenvalues --- 0.16087 0.18326 0.21585 0.22013 0.22037 Eigenvalues --- 0.22773 0.25394 0.29377 0.31724 0.34609 Eigenvalues --- 0.34766 0.34812 0.34813 0.34815 0.34818 Eigenvalues --- 0.34835 0.34926 0.34944 0.35813 0.38295 Eigenvalues --- 0.38704 0.41655 0.41812 0.41935 0.47677 Eigenvalues --- 0.66345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-5.66794895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06314 -0.07473 0.01913 0.00191 -0.00473 RFO-DIIS coefs: 0.00069 -0.00541 Iteration 1 RMS(Cart)= 0.00196133 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87660 0.00001 -0.00001 0.00010 0.00009 2.87669 R2 2.85051 0.00001 -0.00001 0.00001 0.00000 2.85051 R3 2.07644 0.00000 0.00002 0.00001 0.00002 2.07647 R4 2.07705 -0.00002 -0.00002 -0.00002 -0.00005 2.07700 R5 2.64962 -0.00001 -0.00000 -0.00002 -0.00002 2.64960 R6 2.64486 -0.00000 0.00001 -0.00001 0.00000 2.64486 R7 2.63502 0.00001 -0.00000 0.00004 0.00004 2.63506 R8 2.05468 -0.00000 -0.00000 -0.00001 -0.00001 2.05467 R9 2.64012 -0.00001 -0.00000 -0.00003 -0.00003 2.64009 R10 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 R11 2.63598 0.00001 -0.00000 0.00003 0.00003 2.63601 R12 2.05376 0.00000 0.00000 0.00000 0.00001 2.05377 R13 2.63932 -0.00001 -0.00001 -0.00001 -0.00002 2.63931 R14 2.05426 -0.00000 0.00000 -0.00000 -0.00000 2.05426 R15 2.05615 -0.00000 -0.00000 -0.00001 -0.00001 2.05614 R16 2.52014 0.00001 0.00001 0.00001 0.00001 2.52016 R17 2.06102 -0.00000 -0.00002 0.00002 0.00000 2.06102 R18 2.05370 -0.00001 -0.00001 -0.00001 -0.00002 2.05368 R19 2.05692 0.00000 0.00000 0.00000 0.00001 2.05693 A1 1.98034 -0.00002 0.00014 -0.00008 0.00006 1.98039 A2 1.91785 0.00000 -0.00003 -0.00003 -0.00005 1.91780 A3 1.89458 -0.00000 -0.00005 -0.00002 -0.00007 1.89451 A4 1.90231 0.00001 -0.00006 0.00014 0.00008 1.90239 A5 1.90855 0.00001 0.00008 -0.00004 0.00004 1.90860 A6 1.85611 -0.00000 -0.00009 0.00003 -0.00006 1.85604 A7 2.10470 -0.00002 0.00002 -0.00005 -0.00003 2.10467 A8 2.11133 0.00001 -0.00001 0.00000 -0.00001 2.11132 A9 2.06712 0.00001 -0.00001 0.00005 0.00003 2.06715 A10 2.10862 -0.00000 0.00000 -0.00001 -0.00001 2.10861 A11 2.08114 0.00000 -0.00001 0.00002 0.00001 2.08115 A12 2.09340 -0.00000 0.00001 -0.00001 -0.00000 2.09340 A13 2.09804 -0.00001 0.00001 -0.00003 -0.00002 2.09803 A14 2.08999 0.00000 -0.00001 0.00002 0.00001 2.09001 A15 2.09515 0.00000 -0.00000 0.00001 0.00000 2.09515 A16 2.08580 0.00000 -0.00000 0.00002 0.00002 2.08581 A17 2.09846 -0.00000 0.00001 -0.00000 0.00000 2.09846 A18 2.09893 -0.00000 -0.00000 -0.00002 -0.00002 2.09891 A19 2.09585 0.00000 -0.00001 0.00001 0.00000 2.09585 A20 2.09710 -0.00001 -0.00000 -0.00003 -0.00004 2.09706 A21 2.09023 0.00001 0.00001 0.00003 0.00004 2.09027 A22 2.11092 -0.00001 0.00001 -0.00004 -0.00002 2.11090 A23 2.08379 -0.00000 -0.00001 -0.00001 -0.00002 2.08376 A24 2.08847 0.00001 0.00000 0.00005 0.00005 2.08852 A25 2.18100 0.00002 -0.00005 0.00012 0.00007 2.18107 A26 2.01791 -0.00002 0.00005 -0.00017 -0.00012 2.01779 A27 2.08425 0.00000 -0.00000 0.00004 0.00004 2.08429 A28 2.12581 -0.00001 -0.00000 -0.00005 -0.00005 2.12576 A29 2.12376 -0.00000 0.00000 -0.00005 -0.00005 2.12371 A30 2.03360 0.00001 -0.00000 0.00010 0.00010 2.03370 D1 -0.94484 0.00000 0.00295 -0.00010 0.00286 -0.94199 D2 2.20567 0.00000 0.00332 -0.00005 0.00326 2.20893 D3 1.18965 0.00000 0.00295 0.00001 0.00296 1.19261 D4 -1.94303 0.00001 0.00331 0.00006 0.00337 -1.93966 D5 -3.07038 -0.00000 0.00280 0.00001 0.00281 -3.06757 D6 0.08013 0.00000 0.00316 0.00006 0.00322 0.08335 D7 2.12786 -0.00000 -0.00057 0.00003 -0.00054 2.12732 D8 -1.00612 -0.00000 -0.00057 0.00006 -0.00051 -1.00663 D9 -0.01523 0.00000 -0.00058 0.00001 -0.00057 -0.01580 D10 3.13398 0.00000 -0.00058 0.00004 -0.00054 3.13344 D11 -2.03760 -0.00000 -0.00049 -0.00008 -0.00056 -2.03816 D12 1.11161 -0.00000 -0.00048 -0.00005 -0.00053 1.11107 D13 -3.12643 0.00000 0.00034 0.00003 0.00038 -3.12605 D14 0.02203 0.00000 0.00041 0.00007 0.00047 0.02250 D15 0.00647 0.00000 -0.00001 -0.00001 -0.00002 0.00645 D16 -3.12826 0.00000 0.00006 0.00002 0.00008 -3.12818 D17 3.12713 -0.00000 -0.00036 -0.00002 -0.00038 3.12675 D18 -0.01205 -0.00000 -0.00038 -0.00008 -0.00046 -0.01251 D19 -0.00573 0.00000 -0.00001 0.00003 0.00002 -0.00571 D20 3.13827 -0.00000 -0.00003 -0.00004 -0.00006 3.13821 D21 -0.00357 0.00000 0.00000 0.00007 0.00008 -0.00349 D22 3.14010 -0.00000 0.00005 -0.00010 -0.00005 3.14005 D23 3.13111 -0.00000 -0.00006 0.00004 -0.00002 3.13109 D24 -0.00840 -0.00000 -0.00002 -0.00013 -0.00015 -0.00856 D25 -0.00022 -0.00000 0.00002 -0.00015 -0.00013 -0.00035 D26 -3.13975 -0.00000 0.00003 -0.00007 -0.00005 -3.13979 D27 3.13929 0.00000 -0.00002 0.00002 0.00000 3.13930 D28 -0.00024 0.00000 -0.00002 0.00010 0.00008 -0.00015 D29 0.00095 0.00000 -0.00004 0.00017 0.00013 0.00108 D30 -3.13857 0.00000 0.00001 0.00013 0.00014 -3.13843 D31 3.14048 0.00000 -0.00004 0.00009 0.00005 3.14053 D32 0.00096 0.00000 0.00001 0.00005 0.00006 0.00102 D33 0.00209 -0.00000 0.00004 -0.00011 -0.00008 0.00201 D34 3.14126 -0.00000 0.00005 -0.00005 0.00001 3.14127 D35 -3.14157 -0.00000 -0.00002 -0.00007 -0.00009 3.14153 D36 -0.00240 -0.00000 -0.00000 0.00000 -0.00000 -0.00240 D37 3.13751 0.00001 0.00002 0.00010 0.00012 3.13764 D38 0.00234 0.00001 0.00008 0.00015 0.00024 0.00258 D39 -0.01196 0.00000 0.00002 0.00007 0.00009 -0.01187 D40 3.13605 0.00001 0.00008 0.00012 0.00021 3.13626 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006642 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-2.736342D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457904 0.143915 0.023665 2 6 0 -0.239274 0.087841 1.529117 3 6 0 1.037265 0.289933 2.072731 4 6 0 1.246318 0.221365 3.449678 5 6 0 0.178963 -0.047109 4.310200 6 6 0 -1.096598 -0.245475 3.781628 7 6 0 -1.301080 -0.176724 2.401729 8 1 0 -2.298832 -0.332860 1.996774 9 1 0 -1.935164 -0.452114 4.441798 10 1 0 0.341131 -0.098987 5.383586 11 1 0 2.243642 0.379497 3.852408 12 1 0 1.869168 0.508834 1.407744 13 6 0 0.043605 1.418038 -0.609140 14 6 0 0.953421 1.481507 -1.582137 15 1 0 1.275478 2.429858 -2.003983 16 1 0 1.407795 0.584658 -1.999267 17 1 0 -0.384246 2.340472 -0.214720 18 1 0 0.034505 -0.712426 -0.457603 19 1 0 -1.532968 0.035794 -0.177757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522277 0.000000 3 C 2.540772 1.402109 0.000000 4 C 3.827262 2.431742 1.394413 0.000000 5 C 4.337796 2.815592 2.420030 1.397076 0.000000 6 C 3.831689 2.433086 2.785742 2.411925 1.394917 7 C 2.543412 1.399599 2.407045 2.783147 2.418593 8 H 2.740345 2.153479 3.394582 3.871199 3.401921 9 H 4.696536 3.413401 3.872783 3.399956 2.156591 10 H 5.424593 3.902398 3.405528 2.159164 1.086806 11 H 4.691814 3.412861 2.151886 1.087130 2.157421 12 H 2.732051 2.153484 1.087284 2.154083 3.404426 13 C 1.508424 2.534085 3.074478 4.399153 5.134675 14 C 2.521823 3.611748 3.845119 5.195470 6.136456 15 H 3.513048 4.501368 4.610382 5.883937 6.870708 16 H 2.786995 3.925450 4.099430 5.463429 6.458989 17 H 2.210682 2.852425 3.384942 4.536206 5.147101 18 H 1.098819 2.159267 2.900490 4.196105 4.816166 19 H 1.099101 2.142375 3.425694 4.573527 4.804096 6 7 8 9 10 6 C 0.000000 7 C 1.396660 0.000000 8 H 2.153766 1.088061 0.000000 9 H 1.087069 2.154016 2.474796 0.000000 10 H 2.157497 3.405051 4.300535 2.488611 0.000000 11 H 3.398941 3.870259 4.958316 4.301323 2.488574 12 H 3.872992 3.392413 4.292741 4.960025 4.302518 13 C 4.831788 3.662892 3.917071 5.738028 6.188913 14 C 5.996250 4.868644 5.165044 6.954898 7.168972 15 H 6.801283 5.730901 6.034431 7.756422 7.864111 16 H 6.354514 5.223645 5.527139 7.330593 7.490772 17 H 4.813041 3.744685 3.962707 5.646861 6.149647 18 H 4.412313 3.201022 3.407711 5.286916 5.881310 19 H 3.993277 2.598593 2.334746 4.662628 5.870175 11 12 13 14 15 11 H 0.000000 12 H 2.476558 0.000000 13 C 5.081745 2.868301 0.000000 14 C 5.693274 3.274763 1.333610 0.000000 15 H 6.280019 3.960137 2.118225 1.086759 0.000000 16 H 5.914628 3.438945 2.118487 1.088481 1.849944 17 H 5.224246 3.326433 1.090646 2.096903 2.442158 18 H 4.964753 2.887383 2.135865 2.631032 3.715542 19 H 5.533818 3.783134 2.140624 3.200703 4.117525 16 17 18 19 16 H 0.000000 17 H 3.078782 0.000000 18 H 2.438254 3.091040 0.000000 19 H 3.502462 2.575358 1.759295 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427237 0.821605 0.431885 2 6 0 0.006489 0.358805 0.213770 3 6 0 0.326845 -1.006038 0.235822 4 6 0 1.641514 -1.434191 0.054940 5 6 0 2.661356 -0.502914 -0.155932 6 6 0 2.354377 0.857505 -0.184510 7 6 0 1.036291 1.281757 -0.001974 8 1 0 0.804575 2.344603 -0.025261 9 1 0 3.139264 1.591013 -0.350757 10 1 0 3.685887 -0.836263 -0.298624 11 1 0 1.870636 -2.496679 0.076721 12 1 0 -0.464999 -1.735040 0.389852 13 6 0 -2.417624 0.168414 -0.499682 14 6 0 -3.474791 -0.546271 -0.112202 15 1 0 -4.158736 -0.992019 -0.829540 16 1 0 -3.700629 -0.708314 0.940190 17 1 0 -2.223210 0.303333 -1.564346 18 1 0 -1.729417 0.625385 1.469954 19 1 0 -1.466685 1.911945 0.299120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2198750 0.9703977 0.8250945 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.9987573290 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000346 -0.000004 0.000096 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -348.956973147 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007692 0.000003727 -0.000004697 2 6 0.000015955 -0.000000033 0.000003250 3 6 -0.000005644 0.000000874 -0.000005432 4 6 -0.000000538 -0.000004871 0.000006431 5 6 0.000005919 0.000005516 -0.000002606 6 6 -0.000003295 -0.000003487 -0.000008450 7 6 -0.000004234 0.000001777 0.000007863 8 1 0.000000167 0.000000190 -0.000000951 9 1 0.000001678 -0.000000216 0.000001936 10 1 -0.000001211 -0.000000072 0.000000372 11 1 -0.000000331 0.000000248 -0.000000592 12 1 -0.000000328 -0.000000542 0.000000986 13 6 0.000004990 0.000001511 -0.000004836 14 6 0.000000964 0.000000587 -0.000002007 15 1 -0.000001854 0.000000806 0.000003467 16 1 -0.000002449 -0.000000647 0.000000454 17 1 -0.000001645 -0.000001872 0.000001128 18 1 -0.000001795 -0.000000940 0.000003837 19 1 0.000001343 -0.000002557 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015955 RMS 0.000003888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006951 RMS 0.000002112 Search for a local minimum. Step number 15 out of a maximum of 99 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 10 11 12 13 14 15 DE= -3.69D-08 DEPred=-2.74D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.75D-03 DXMaxT set to 1.79D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00321 0.01302 0.01658 0.01742 Eigenvalues --- 0.01763 0.01765 0.01768 0.01769 0.01784 Eigenvalues --- 0.01799 0.01957 0.03404 0.03427 0.04441 Eigenvalues --- 0.05462 0.10470 0.12473 0.14201 0.15512 Eigenvalues --- 0.15957 0.15999 0.16004 0.16011 0.16013 Eigenvalues --- 0.16100 0.18236 0.21192 0.22012 0.22047 Eigenvalues --- 0.22725 0.25812 0.29321 0.31773 0.34611 Eigenvalues --- 0.34763 0.34794 0.34813 0.34815 0.34817 Eigenvalues --- 0.34839 0.34883 0.34940 0.35733 0.38323 Eigenvalues --- 0.38689 0.41377 0.41795 0.42011 0.47696 Eigenvalues --- 0.66417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.63416427D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.77831 0.22326 -0.00158 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045380 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87669 0.00000 -0.00002 0.00003 0.00001 2.87669 R2 2.85051 0.00000 -0.00000 0.00001 0.00001 2.85051 R3 2.07647 -0.00000 -0.00001 -0.00000 -0.00001 2.07646 R4 2.07700 -0.00000 0.00001 -0.00001 -0.00000 2.07700 R5 2.64960 -0.00000 0.00000 -0.00002 -0.00001 2.64959 R6 2.64486 0.00000 -0.00000 0.00001 0.00001 2.64487 R7 2.63506 0.00000 -0.00001 0.00002 0.00001 2.63506 R8 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 R9 2.64009 -0.00000 0.00001 -0.00001 -0.00001 2.64008 R10 2.05438 -0.00000 -0.00000 -0.00000 -0.00000 2.05438 R11 2.63601 0.00000 -0.00001 0.00001 0.00000 2.63602 R12 2.05377 0.00000 -0.00000 0.00000 0.00000 2.05377 R13 2.63931 -0.00001 0.00000 -0.00002 -0.00001 2.63929 R14 2.05426 0.00000 0.00000 -0.00000 -0.00000 2.05426 R15 2.05614 0.00000 0.00000 -0.00000 0.00000 2.05614 R16 2.52016 -0.00000 -0.00000 -0.00000 -0.00000 2.52015 R17 2.06102 -0.00000 0.00000 -0.00000 -0.00000 2.06102 R18 2.05368 -0.00000 0.00000 -0.00001 -0.00000 2.05367 R19 2.05693 -0.00000 -0.00000 0.00000 -0.00000 2.05693 A1 1.98039 -0.00000 -0.00001 -0.00003 -0.00004 1.98035 A2 1.91780 -0.00000 0.00001 -0.00003 -0.00002 1.91778 A3 1.89451 0.00000 0.00002 -0.00000 0.00001 1.89452 A4 1.90239 0.00000 -0.00002 0.00005 0.00003 1.90242 A5 1.90860 0.00000 -0.00001 0.00003 0.00002 1.90861 A6 1.85604 -0.00000 0.00001 -0.00001 0.00000 1.85605 A7 2.10467 0.00001 0.00001 -0.00000 0.00000 2.10468 A8 2.11132 -0.00001 0.00000 -0.00001 -0.00001 2.11131 A9 2.06715 0.00000 -0.00001 0.00001 0.00001 2.06716 A10 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A11 2.08115 0.00000 -0.00000 0.00001 0.00001 2.08116 A12 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A13 2.09803 -0.00000 0.00000 -0.00001 -0.00001 2.09802 A14 2.09001 0.00000 -0.00000 0.00001 0.00000 2.09001 A15 2.09515 0.00000 -0.00000 0.00000 0.00000 2.09515 A16 2.08581 0.00000 -0.00000 0.00001 0.00001 2.08582 A17 2.09846 0.00000 -0.00000 0.00001 0.00001 2.09846 A18 2.09891 -0.00000 0.00000 -0.00002 -0.00001 2.09890 A19 2.09585 0.00000 -0.00000 0.00000 -0.00000 2.09585 A20 2.09706 -0.00000 0.00001 -0.00002 -0.00001 2.09705 A21 2.09027 0.00000 -0.00001 0.00002 0.00001 2.09028 A22 2.11090 -0.00000 0.00001 -0.00001 -0.00001 2.11089 A23 2.08376 -0.00000 0.00001 -0.00001 -0.00000 2.08376 A24 2.08852 0.00000 -0.00001 0.00002 0.00001 2.08853 A25 2.18107 0.00001 -0.00002 0.00004 0.00003 2.18110 A26 2.01779 -0.00001 0.00003 -0.00006 -0.00004 2.01775 A27 2.08429 -0.00000 -0.00001 0.00002 0.00001 2.08430 A28 2.12576 -0.00000 0.00001 -0.00003 -0.00002 2.12574 A29 2.12371 -0.00000 0.00001 -0.00001 -0.00000 2.12371 A30 2.03370 0.00000 -0.00002 0.00004 0.00002 2.03372 D1 -0.94199 -0.00000 -0.00062 -0.00004 -0.00066 -0.94264 D2 2.20893 -0.00000 -0.00071 -0.00001 -0.00071 2.20822 D3 1.19261 0.00000 -0.00064 -0.00002 -0.00066 1.19195 D4 -1.93966 0.00000 -0.00073 0.00001 -0.00072 -1.94037 D5 -3.06757 -0.00000 -0.00061 -0.00005 -0.00066 -3.06822 D6 0.08335 -0.00000 -0.00070 -0.00002 -0.00071 0.08264 D7 2.12732 -0.00000 0.00012 -0.00008 0.00004 2.12735 D8 -1.00663 -0.00000 0.00011 -0.00006 0.00005 -1.00658 D9 -0.01580 0.00000 0.00012 -0.00006 0.00007 -0.01574 D10 3.13344 0.00000 0.00012 -0.00004 0.00007 3.13351 D11 -2.03816 -0.00000 0.00012 -0.00008 0.00004 -2.03813 D12 1.11107 0.00000 0.00011 -0.00007 0.00005 1.11112 D13 -3.12605 -0.00000 -0.00008 0.00003 -0.00005 -3.12610 D14 0.02250 -0.00000 -0.00010 0.00004 -0.00006 0.02244 D15 0.00645 0.00000 0.00000 -0.00000 0.00000 0.00645 D16 -3.12818 -0.00000 -0.00002 0.00001 -0.00000 -3.12819 D17 3.12675 0.00000 0.00008 -0.00003 0.00005 3.12680 D18 -0.01251 0.00000 0.00010 -0.00002 0.00008 -0.01244 D19 -0.00571 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D20 3.13821 0.00000 0.00001 0.00000 0.00002 3.13823 D21 -0.00349 -0.00000 -0.00002 -0.00002 -0.00004 -0.00353 D22 3.14005 0.00000 0.00001 -0.00001 0.00001 3.14005 D23 3.13109 -0.00000 0.00000 -0.00004 -0.00003 3.13106 D24 -0.00856 0.00000 0.00003 -0.00002 0.00001 -0.00854 D25 -0.00035 0.00000 0.00003 0.00004 0.00007 -0.00027 D26 -3.13979 0.00000 0.00001 0.00001 0.00002 -3.13977 D27 3.13930 0.00000 -0.00000 0.00003 0.00003 3.13933 D28 -0.00015 -0.00000 -0.00002 -0.00000 -0.00002 -0.00018 D29 0.00108 -0.00000 -0.00003 -0.00005 -0.00008 0.00101 D30 -3.13843 -0.00000 -0.00003 -0.00001 -0.00005 -3.13847 D31 3.14053 -0.00000 -0.00001 -0.00001 -0.00002 3.14051 D32 0.00102 0.00000 -0.00001 0.00002 0.00001 0.00103 D33 0.00201 0.00000 0.00002 0.00002 0.00004 0.00205 D34 3.14127 0.00000 -0.00000 0.00002 0.00002 3.14129 D35 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 D36 -0.00240 -0.00000 0.00000 -0.00001 -0.00001 -0.00241 D37 3.13764 0.00000 -0.00003 0.00007 0.00004 3.13768 D38 0.00258 0.00000 -0.00005 0.00009 0.00004 0.00262 D39 -0.01187 0.00000 -0.00002 0.00005 0.00003 -0.01184 D40 3.13626 0.00000 -0.00005 0.00007 0.00003 3.13628 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-2.335712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3996 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0873 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0881 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3336 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0906 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.4683 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.8816 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.5475 -DE/DX = 0.0 ! ! A4 A(13,1,18) 108.9987 -DE/DX = 0.0 ! ! A5 A(13,1,19) 109.3545 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.3435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5889 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9699 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.4391 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8147 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.2413 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.208 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7487 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0432 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5083 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2327 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2589 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0834 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1528 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7636 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9455 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3907 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6636 -DE/DX = 0.0 ! ! A25 A(1,13,14) 124.9663 -DE/DX = 0.0 ! ! A26 A(1,13,17) 115.611 -DE/DX = 0.0 ! ! A27 A(14,13,17) 119.4213 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.797 -DE/DX = 0.0 ! ! A29 A(13,14,16) 121.6796 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.5224 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -53.9719 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 126.5624 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 68.3314 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) -111.1343 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -175.7586 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 4.7757 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 121.8862 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -57.6757 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -0.9054 -DE/DX = 0.0 ! ! D10 D(18,1,13,17) 179.5326 -DE/DX = 0.0 ! ! D11 D(19,1,13,14) -116.7782 -DE/DX = 0.0 ! ! D12 D(19,1,13,17) 63.6598 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.1095 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 1.2893 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.3695 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -179.2317 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.1496 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.7169 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.3273 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.8062 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.2002 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 179.9114 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 179.3983 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.4902 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0198 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -179.897 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.8684 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.0088 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.062 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -179.8187 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.9391 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0585 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.1152 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 179.9814 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.9964 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -0.1375 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) 179.7733 -DE/DX = 0.0 ! ! D38 D(1,13,14,16) 0.1477 -DE/DX = 0.0 ! ! D39 D(17,13,14,15) -0.6801 -DE/DX = 0.0 ! ! D40 D(17,13,14,16) 179.6942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457904 0.143915 0.023665 2 6 0 -0.239274 0.087841 1.529117 3 6 0 1.037265 0.289933 2.072731 4 6 0 1.246318 0.221365 3.449678 5 6 0 0.178963 -0.047109 4.310200 6 6 0 -1.096598 -0.245475 3.781628 7 6 0 -1.301080 -0.176724 2.401729 8 1 0 -2.298832 -0.332860 1.996774 9 1 0 -1.935164 -0.452114 4.441798 10 1 0 0.341131 -0.098987 5.383586 11 1 0 2.243642 0.379497 3.852408 12 1 0 1.869168 0.508834 1.407744 13 6 0 0.043605 1.418038 -0.609140 14 6 0 0.953421 1.481507 -1.582137 15 1 0 1.275478 2.429858 -2.003983 16 1 0 1.407795 0.584658 -1.999267 17 1 0 -0.384246 2.340472 -0.214720 18 1 0 0.034505 -0.712426 -0.457603 19 1 0 -1.532968 0.035794 -0.177757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522277 0.000000 3 C 2.540772 1.402109 0.000000 4 C 3.827262 2.431742 1.394413 0.000000 5 C 4.337796 2.815592 2.420030 1.397076 0.000000 6 C 3.831689 2.433086 2.785742 2.411925 1.394917 7 C 2.543412 1.399599 2.407045 2.783147 2.418593 8 H 2.740345 2.153479 3.394582 3.871199 3.401921 9 H 4.696536 3.413401 3.872783 3.399956 2.156591 10 H 5.424593 3.902398 3.405528 2.159164 1.086806 11 H 4.691814 3.412861 2.151886 1.087130 2.157421 12 H 2.732051 2.153484 1.087284 2.154083 3.404426 13 C 1.508424 2.534085 3.074478 4.399153 5.134675 14 C 2.521823 3.611748 3.845119 5.195470 6.136456 15 H 3.513048 4.501368 4.610382 5.883937 6.870708 16 H 2.786995 3.925450 4.099430 5.463429 6.458989 17 H 2.210682 2.852425 3.384942 4.536206 5.147101 18 H 1.098819 2.159267 2.900490 4.196105 4.816166 19 H 1.099101 2.142375 3.425694 4.573527 4.804096 6 7 8 9 10 6 C 0.000000 7 C 1.396660 0.000000 8 H 2.153766 1.088061 0.000000 9 H 1.087069 2.154016 2.474796 0.000000 10 H 2.157497 3.405051 4.300535 2.488611 0.000000 11 H 3.398941 3.870259 4.958316 4.301323 2.488574 12 H 3.872992 3.392413 4.292741 4.960025 4.302518 13 C 4.831788 3.662892 3.917071 5.738028 6.188913 14 C 5.996250 4.868644 5.165044 6.954898 7.168972 15 H 6.801283 5.730901 6.034431 7.756422 7.864111 16 H 6.354514 5.223645 5.527139 7.330593 7.490772 17 H 4.813041 3.744685 3.962707 5.646861 6.149647 18 H 4.412313 3.201022 3.407711 5.286916 5.881310 19 H 3.993277 2.598593 2.334746 4.662628 5.870175 11 12 13 14 15 11 H 0.000000 12 H 2.476558 0.000000 13 C 5.081745 2.868301 0.000000 14 C 5.693274 3.274763 1.333610 0.000000 15 H 6.280019 3.960137 2.118225 1.086759 0.000000 16 H 5.914628 3.438945 2.118487 1.088481 1.849944 17 H 5.224246 3.326433 1.090646 2.096903 2.442158 18 H 4.964753 2.887383 2.135865 2.631032 3.715542 19 H 5.533818 3.783134 2.140624 3.200703 4.117525 16 17 18 19 16 H 0.000000 17 H 3.078782 0.000000 18 H 2.438254 3.091040 0.000000 19 H 3.502462 2.575358 1.759295 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427237 0.821605 0.431885 2 6 0 0.006489 0.358805 0.213770 3 6 0 0.326845 -1.006038 0.235822 4 6 0 1.641514 -1.434191 0.054940 5 6 0 2.661356 -0.502914 -0.155932 6 6 0 2.354377 0.857505 -0.184510 7 6 0 1.036291 1.281757 -0.001974 8 1 0 0.804575 2.344603 -0.025261 9 1 0 3.139264 1.591013 -0.350757 10 1 0 3.685887 -0.836263 -0.298624 11 1 0 1.870636 -2.496679 0.076721 12 1 0 -0.464999 -1.735040 0.389852 13 6 0 -2.417624 0.168414 -0.499682 14 6 0 -3.474791 -0.546271 -0.112202 15 1 0 -4.158736 -0.992019 -0.829540 16 1 0 -3.700629 -0.708314 0.940190 17 1 0 -2.223210 0.303333 -1.564346 18 1 0 -1.729417 0.625385 1.469954 19 1 0 -1.466685 1.911945 0.299120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2198750 0.9703977 0.8250945 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19330 -10.19175 -10.19005 -10.18608 -10.18574 Alpha occ. eigenvalues -- -10.18472 -10.18436 -10.18238 -10.17845 -0.85110 Alpha occ. eigenvalues -- -0.79503 -0.74314 -0.73791 -0.67535 -0.59999 Alpha occ. eigenvalues -- -0.58379 -0.55330 -0.50753 -0.46941 -0.45393 Alpha occ. eigenvalues -- -0.43712 -0.42820 -0.41466 -0.40425 -0.37513 Alpha occ. eigenvalues -- -0.36103 -0.34235 -0.33831 -0.33151 -0.25892 Alpha occ. eigenvalues -- -0.24490 -0.23631 Alpha virt. eigenvalues -- 0.00063 0.00225 0.02785 0.09831 0.11900 Alpha virt. eigenvalues -- 0.12744 0.13684 0.15508 0.15864 0.16909 Alpha virt. eigenvalues -- 0.18100 0.19046 0.19594 0.20522 0.25050 Alpha virt. eigenvalues -- 0.28959 0.31057 0.32451 0.32807 0.35247 Alpha virt. eigenvalues -- 0.37113 0.46606 0.50194 0.52006 0.53329 Alpha virt. eigenvalues -- 0.53555 0.54905 0.56482 0.58666 0.59453 Alpha virt. eigenvalues -- 0.60031 0.60394 0.61345 0.61981 0.62442 Alpha virt. eigenvalues -- 0.63353 0.63971 0.67115 0.68258 0.69862 Alpha virt. eigenvalues -- 0.72097 0.76334 0.77588 0.82624 0.84145 Alpha virt. eigenvalues -- 0.84571 0.85150 0.86391 0.87360 0.89217 Alpha virt. eigenvalues -- 0.91838 0.92102 0.93996 0.95114 0.95912 Alpha virt. eigenvalues -- 0.97852 1.01822 1.08574 1.10864 1.14250 Alpha virt. eigenvalues -- 1.15774 1.18157 1.22131 1.24614 1.29325 Alpha virt. eigenvalues -- 1.30041 1.37789 1.42602 1.43456 1.45251 Alpha virt. eigenvalues -- 1.45720 1.49483 1.50124 1.51962 1.56574 Alpha virt. eigenvalues -- 1.64296 1.76375 1.80235 1.81930 1.83403 Alpha virt. eigenvalues -- 1.86333 1.89348 1.90624 1.92822 1.97669 Alpha virt. eigenvalues -- 1.98737 2.04888 2.05316 2.07644 2.13881 Alpha virt. eigenvalues -- 2.14572 2.14955 2.18922 2.20815 2.23833 Alpha virt. eigenvalues -- 2.31242 2.31578 2.34789 2.35131 2.38637 Alpha virt. eigenvalues -- 2.47805 2.53090 2.58013 2.59121 2.65976 Alpha virt. eigenvalues -- 2.72650 2.74321 2.74839 2.76880 2.80149 Alpha virt. eigenvalues -- 2.82754 2.92016 3.06416 3.41259 4.09229 Alpha virt. eigenvalues -- 4.11847 4.13223 4.14393 4.26856 4.33116 Alpha virt. eigenvalues -- 4.37086 4.45949 4.70235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.172383 0.341920 -0.068569 0.005972 0.000372 0.006583 2 C 0.341920 4.670284 0.536530 -0.018085 -0.034700 -0.020807 3 C -0.068569 0.536530 4.980164 0.525468 -0.035130 -0.046402 4 C 0.005972 -0.018085 0.525468 4.867394 0.547010 -0.026696 5 C 0.000372 -0.034700 -0.035130 0.547010 4.855180 0.553146 6 C 0.006583 -0.020807 -0.046402 -0.026696 0.553146 4.869209 7 C -0.045912 0.550844 -0.044905 -0.045814 -0.035884 0.520143 8 H -0.011033 -0.043192 0.006685 0.000349 0.004835 -0.047193 9 H -0.000172 0.003804 0.000809 0.004611 -0.043505 0.356231 10 H 0.000008 0.000740 0.004623 -0.043116 0.358482 -0.043249 11 H -0.000181 0.003525 -0.040314 0.356906 -0.043331 0.004607 12 H -0.009771 -0.046165 0.353255 -0.045108 0.004704 0.000360 13 C 0.386823 -0.046112 -0.001651 0.000287 0.000014 -0.000154 14 C -0.030054 -0.002972 0.000985 0.000028 -0.000000 0.000003 15 H 0.004642 -0.000026 -0.000066 -0.000000 0.000000 -0.000000 16 H -0.012131 0.000189 -0.000018 -0.000001 0.000000 -0.000000 17 H -0.057477 0.001288 -0.000161 -0.000054 -0.000006 -0.000028 18 H 0.354363 -0.025710 -0.005099 -0.000084 0.000034 -0.000233 19 H 0.353647 -0.038844 0.005931 -0.000157 -0.000000 0.000189 7 8 9 10 11 12 1 C -0.045912 -0.011033 -0.000172 0.000008 -0.000181 -0.009771 2 C 0.550844 -0.043192 0.003804 0.000740 0.003525 -0.046165 3 C -0.044905 0.006685 0.000809 0.004623 -0.040314 0.353255 4 C -0.045814 0.000349 0.004611 -0.043116 0.356906 -0.045108 5 C -0.035884 0.004835 -0.043505 0.358482 -0.043331 0.004704 6 C 0.520143 -0.047193 0.356231 -0.043249 0.004607 0.000360 7 C 4.973664 0.351635 -0.039753 0.004654 0.000880 0.006265 8 H 0.351635 0.613856 -0.005696 -0.000182 0.000018 -0.000172 9 H -0.039753 -0.005696 0.601999 -0.005616 -0.000191 0.000018 10 H 0.004654 -0.000182 -0.005616 0.602215 -0.005529 -0.000177 11 H 0.000880 0.000018 -0.000191 -0.005529 0.600921 -0.005341 12 H 0.006265 -0.000172 0.000018 -0.000177 -0.005341 0.599079 13 C 0.000210 0.000177 0.000001 0.000000 -0.000003 0.007060 14 C -0.000097 -0.000003 -0.000000 0.000000 0.000000 0.002849 15 H 0.000003 0.000000 0.000000 -0.000000 0.000000 0.000043 16 H -0.000004 0.000000 -0.000000 0.000000 -0.000000 0.000109 17 H 0.000922 0.000021 0.000000 -0.000000 0.000000 0.000201 18 H 0.001355 0.000180 0.000003 -0.000000 0.000000 0.001381 19 H -0.006421 0.008221 -0.000010 -0.000000 0.000003 0.000201 13 14 15 16 17 18 1 C 0.386823 -0.030054 0.004642 -0.012131 -0.057477 0.354363 2 C -0.046112 -0.002972 -0.000026 0.000189 0.001288 -0.025710 3 C -0.001651 0.000985 -0.000066 -0.000018 -0.000161 -0.005099 4 C 0.000287 0.000028 -0.000000 -0.000001 -0.000054 -0.000084 5 C 0.000014 -0.000000 0.000000 0.000000 -0.000006 0.000034 6 C -0.000154 0.000003 -0.000000 -0.000000 -0.000028 -0.000233 7 C 0.000210 -0.000097 0.000003 -0.000004 0.000922 0.001355 8 H 0.000177 -0.000003 0.000000 0.000000 0.000021 0.000180 9 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000003 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.007060 0.002849 0.000043 0.000109 0.000201 0.001381 13 C 4.776420 0.672175 -0.023325 -0.036375 0.367781 -0.040221 14 C 0.672175 5.023480 0.364192 0.369127 -0.047060 -0.007028 15 H -0.023325 0.364192 0.564727 -0.043143 -0.007631 0.000073 16 H -0.036375 0.369127 -0.043143 0.572890 0.005981 0.007436 17 H 0.367781 -0.047060 -0.007631 0.005981 0.600280 0.005506 18 H -0.040221 -0.007028 0.000073 0.007436 0.005506 0.586455 19 H -0.032945 0.000873 -0.000212 0.000168 -0.001892 -0.033713 19 1 C 0.353647 2 C -0.038844 3 C 0.005931 4 C -0.000157 5 C -0.000000 6 C 0.000189 7 C -0.006421 8 H 0.008221 9 H -0.000010 10 H -0.000000 11 H 0.000003 12 H 0.000201 13 C -0.032945 14 C 0.000873 15 H -0.000212 16 H 0.000168 17 H -0.001892 18 H -0.033713 19 H 0.594092 Mulliken charges: 1 1 C -0.391414 2 C 0.167489 3 C -0.172135 4 C -0.128909 5 C -0.131222 6 C -0.125709 7 C -0.191784 8 H 0.121494 9 H 0.127466 10 H 0.127147 11 H 0.128031 12 H 0.131208 13 C -0.030163 14 C -0.346495 15 H 0.140724 16 H 0.135770 17 H 0.132329 18 H 0.155301 19 H 0.150871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085242 2 C 0.167489 3 C -0.040927 4 C -0.000878 5 C -0.004074 6 C 0.001757 7 C -0.070290 13 C 0.102166 14 C -0.070001 Electronic spatial extent (au): = 1410.6667 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0097 Y= 0.1335 Z= 0.0140 Tot= 0.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6759 YY= -50.4023 ZZ= -55.1003 XY= 0.6905 XZ= -1.0557 YZ= -0.4678 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3836 YY= 1.6572 ZZ= -3.0408 XY= 0.6905 XZ= -1.0557 YZ= -0.4678 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8275 YYY= 0.8543 ZZZ= -0.3776 XYY= 5.7769 XXY= -6.9396 XXZ= -3.1232 XZZ= -8.8032 YZZ= 0.1244 YYZ= 0.1484 XYZ= -0.6407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1423.8744 YYYY= -343.7949 ZZZZ= -102.7765 XXXY= 31.3647 XXXZ= -9.1610 YYYX= -5.2708 YYYZ= -2.3719 ZZZX= 1.2701 ZZZY= 0.0746 XXYY= -297.4387 XXZZ= -262.5786 YYZZ= -83.5566 XXYZ= 1.3341 YYXZ= -1.7733 ZZXY= 2.3436 N-N= 3.919987573290D+02 E-N=-1.591182514273D+03 KE= 3.454746559145D+02 B after Tr= 0.015903 0.005935 0.010600 Rot= 0.999911 -0.002402 0.001172 0.013057 Ang= -1.53 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,13,B16,1,A15,2,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.52227733 B2=1.40210937 B3=1.39441266 B4=1.39707631 B5=1.39491717 B6=1.39959943 B7=1.08806097 B8=1.08706869 B9=1.08680569 B10=1.08713044 B11=1.08728418 B12=1.50842378 B13=1.33361039 B14=1.08675858 B15=1.08848106 B16=1.09064584 B17=1.09881912 B18=1.09910122 A1=120.58893184 A2=120.81467929 A3=120.20801727 A4=119.50828369 A5=118.43908927 A6=119.3907438 A7=119.76363964 A8=120.23271185 A9=120.04323142 A10=119.94277731 A11=113.46827103 A12=124.96632401 A13=121.79700146 A14=121.67960919 A15=115.61096679 A16=109.88164204 A17=108.54747865 D1=-179.1094969 D2=-0.20015571 D3=-0.01977225 D4=0.36947998 D5=179.80615789 D6=179.9963562 D7=-179.8969719 D8=179.86839069 D9=179.39825785 D10=-53.97191383 D11=121.88623265 D12=179.77334053 D13=0.14772045 D14=-57.6757329 D15=68.33141992 D16=-175.75863984 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10 allylbenzene\\0 ,1\C,-0.4579036398,0.1439146807,0.0236647617\C,-0.239274126,0.08784098 01,1.5291165693\C,1.0372652063,0.2899329751,2.0727311828\C,1.246317724 1,0.2213647023,3.4496778432\C,0.178963395,-0.0471088334,4.3102003112\C ,-1.0965976101,-0.2454749241,3.7816277844\C,-1.3010798292,-0.176724187 8,2.4017290211\H,-2.2988321061,-0.3328599392,1.9967738352\H,-1.9351643 1,-0.4521144423,4.4417977158\H,0.3411314843,-0.0989874015,5.3835859489 \H,2.2436417936,0.3794970781,3.8524078228\H,1.8691677507,0.5088338219, 1.4077443638\C,0.0436053543,1.4180376371,-0.6091398834\C,0.9534214644, 1.4815073252,-1.5821367574\H,1.2754782897,2.4298581516,-2.0039830822\H ,1.4077952359,0.5846584067,-1.9992668554\H,-0.3842456749,2.340471734,- 0.2147198344\H,0.0345050015,-0.7124257996,-0.4576025039\H,-1.532967701 6,0.035794227,-0.1777569833\\Version=ES64L-G16RevC.01\State=1-A\HF=-34 8.9569731\RMSD=3.169e-09\RMSF=3.888e-06\Dipole=-0.0484757,-0.0159341,- 0.0141521\Quadrupole=1.3313664,-2.3378535,1.0064871,0.6546267,-0.51396 26,-0.1611977\PG=C01 [X(C9H10)]\\@ The archive entry for this job was punched. THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 44 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 47.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:24:05 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" ------------------ C9H10 allylbenzene ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.4579036398,0.1439146807,0.0236647617 C,0,-0.239274126,0.0878409801,1.5291165693 C,0,1.0372652063,0.2899329751,2.0727311828 C,0,1.2463177241,0.2213647023,3.4496778432 C,0,0.178963395,-0.0471088334,4.3102003112 C,0,-1.0965976101,-0.2454749241,3.7816277844 C,0,-1.3010798292,-0.1767241878,2.4017290211 H,0,-2.2988321061,-0.3328599392,1.9967738352 H,0,-1.93516431,-0.4521144423,4.4417977158 H,0,0.3411314843,-0.0989874015,5.3835859489 H,0,2.2436417936,0.3794970781,3.8524078228 H,0,1.8691677507,0.5088338219,1.4077443638 C,0,0.0436053543,1.4180376371,-0.6091398834 C,0,0.9534214644,1.4815073252,-1.5821367574 H,0,1.2754782897,2.4298581516,-2.0039830822 H,0,1.4077952359,0.5846584067,-1.9992668554 H,0,-0.3842456749,2.340471734,-0.2147198344 H,0,0.0345050015,-0.7124257996,-0.4576025039 H,0,-1.5329677016,0.035794227,-0.1777569833 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5084 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4021 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3996 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3971 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3949 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3967 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3336 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.4683 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.8816 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.5475 calculate D2E/DX2 analytically ! ! A4 A(13,1,18) 108.9987 calculate D2E/DX2 analytically ! ! A5 A(13,1,19) 109.3545 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.3435 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5889 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.9699 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.4391 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8147 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.2413 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.9428 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.208 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7487 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0432 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5083 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2327 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2589 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0834 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1528 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7636 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9455 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3907 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6636 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 124.9663 calculate D2E/DX2 analytically ! ! A26 A(1,13,17) 115.611 calculate D2E/DX2 analytically ! ! A27 A(14,13,17) 119.4213 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 121.797 calculate D2E/DX2 analytically ! ! A29 A(13,14,16) 121.6796 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 116.5224 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -53.9719 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 126.5624 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 68.3314 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) -111.1343 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -175.7586 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 4.7757 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 121.8862 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,17) -57.6757 calculate D2E/DX2 analytically ! ! D9 D(18,1,13,14) -0.9054 calculate D2E/DX2 analytically ! ! D10 D(18,1,13,17) 179.5326 calculate D2E/DX2 analytically ! ! D11 D(19,1,13,14) -116.7782 calculate D2E/DX2 analytically ! ! D12 D(19,1,13,17) 63.6598 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.1095 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 1.2893 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 0.3695 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) -179.2317 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 179.1496 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) -0.7169 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) -0.3273 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 179.8062 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.2002 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) 179.9114 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 179.3983 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) -0.4902 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0198 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) -179.897 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 179.8684 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) -0.0088 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.062 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) -179.8187 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 179.9391 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.0585 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.1152 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 179.9814 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 179.9964 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) -0.1375 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) 179.7733 calculate D2E/DX2 analytically ! ! D38 D(1,13,14,16) 0.1477 calculate D2E/DX2 analytically ! ! D39 D(17,13,14,15) -0.6801 calculate D2E/DX2 analytically ! ! D40 D(17,13,14,16) 179.6942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457904 0.143915 0.023665 2 6 0 -0.239274 0.087841 1.529117 3 6 0 1.037265 0.289933 2.072731 4 6 0 1.246318 0.221365 3.449678 5 6 0 0.178963 -0.047109 4.310200 6 6 0 -1.096598 -0.245475 3.781628 7 6 0 -1.301080 -0.176724 2.401729 8 1 0 -2.298832 -0.332860 1.996774 9 1 0 -1.935164 -0.452114 4.441798 10 1 0 0.341131 -0.098987 5.383586 11 1 0 2.243642 0.379497 3.852408 12 1 0 1.869168 0.508834 1.407744 13 6 0 0.043605 1.418038 -0.609140 14 6 0 0.953421 1.481507 -1.582137 15 1 0 1.275478 2.429858 -2.003983 16 1 0 1.407795 0.584658 -1.999267 17 1 0 -0.384246 2.340472 -0.214720 18 1 0 0.034505 -0.712426 -0.457603 19 1 0 -1.532968 0.035794 -0.177757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522277 0.000000 3 C 2.540772 1.402109 0.000000 4 C 3.827262 2.431742 1.394413 0.000000 5 C 4.337796 2.815592 2.420030 1.397076 0.000000 6 C 3.831689 2.433086 2.785742 2.411925 1.394917 7 C 2.543412 1.399599 2.407045 2.783147 2.418593 8 H 2.740345 2.153479 3.394582 3.871199 3.401921 9 H 4.696536 3.413401 3.872783 3.399956 2.156591 10 H 5.424593 3.902398 3.405528 2.159164 1.086806 11 H 4.691814 3.412861 2.151886 1.087130 2.157421 12 H 2.732051 2.153484 1.087284 2.154083 3.404426 13 C 1.508424 2.534085 3.074478 4.399153 5.134675 14 C 2.521823 3.611748 3.845119 5.195470 6.136456 15 H 3.513048 4.501368 4.610382 5.883937 6.870708 16 H 2.786995 3.925450 4.099430 5.463429 6.458989 17 H 2.210682 2.852425 3.384942 4.536206 5.147101 18 H 1.098819 2.159267 2.900490 4.196105 4.816166 19 H 1.099101 2.142375 3.425694 4.573527 4.804096 6 7 8 9 10 6 C 0.000000 7 C 1.396660 0.000000 8 H 2.153766 1.088061 0.000000 9 H 1.087069 2.154016 2.474796 0.000000 10 H 2.157497 3.405051 4.300535 2.488611 0.000000 11 H 3.398941 3.870259 4.958316 4.301323 2.488574 12 H 3.872992 3.392413 4.292741 4.960025 4.302518 13 C 4.831788 3.662892 3.917071 5.738028 6.188913 14 C 5.996250 4.868644 5.165044 6.954898 7.168972 15 H 6.801283 5.730901 6.034431 7.756422 7.864111 16 H 6.354514 5.223645 5.527139 7.330593 7.490772 17 H 4.813041 3.744685 3.962707 5.646861 6.149647 18 H 4.412313 3.201022 3.407711 5.286916 5.881310 19 H 3.993277 2.598593 2.334746 4.662628 5.870175 11 12 13 14 15 11 H 0.000000 12 H 2.476558 0.000000 13 C 5.081745 2.868301 0.000000 14 C 5.693274 3.274763 1.333610 0.000000 15 H 6.280019 3.960137 2.118225 1.086759 0.000000 16 H 5.914628 3.438945 2.118487 1.088481 1.849944 17 H 5.224246 3.326433 1.090646 2.096903 2.442158 18 H 4.964753 2.887383 2.135865 2.631032 3.715542 19 H 5.533818 3.783134 2.140624 3.200703 4.117525 16 17 18 19 16 H 0.000000 17 H 3.078782 0.000000 18 H 2.438254 3.091040 0.000000 19 H 3.502462 2.575358 1.759295 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427237 0.821605 0.431885 2 6 0 0.006489 0.358805 0.213770 3 6 0 0.326845 -1.006038 0.235822 4 6 0 1.641514 -1.434191 0.054940 5 6 0 2.661356 -0.502914 -0.155932 6 6 0 2.354377 0.857505 -0.184510 7 6 0 1.036291 1.281757 -0.001974 8 1 0 0.804575 2.344603 -0.025261 9 1 0 3.139264 1.591013 -0.350757 10 1 0 3.685887 -0.836263 -0.298624 11 1 0 1.870636 -2.496679 0.076721 12 1 0 -0.464999 -1.735040 0.389852 13 6 0 -2.417624 0.168414 -0.499682 14 6 0 -3.474791 -0.546271 -0.112202 15 1 0 -4.158736 -0.992019 -0.829540 16 1 0 -3.700629 -0.708314 0.940190 17 1 0 -2.223210 0.303333 -1.564346 18 1 0 -1.729417 0.625385 1.469954 19 1 0 -1.466685 1.911945 0.299120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2198750 0.9703977 0.8250945 Standard basis: 6-31G(d) (6D, 7F) There are 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 391.9987573290 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Initial guess from the checkpoint file: "/scratch/webmo-13362/535859/Gau-12443.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -348.956973147 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=84840054. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.56D-15 1.67D-09 XBig12= 1.31D+02 6.90D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.56D-15 1.67D-09 XBig12= 1.88D+01 9.96D-01. 57 vectors produced by pass 2 Test12= 6.56D-15 1.67D-09 XBig12= 1.33D-01 5.07D-02. 57 vectors produced by pass 3 Test12= 6.56D-15 1.67D-09 XBig12= 3.04D-04 2.14D-03. 57 vectors produced by pass 4 Test12= 6.56D-15 1.67D-09 XBig12= 2.51D-07 5.01D-05. 32 vectors produced by pass 5 Test12= 6.56D-15 1.67D-09 XBig12= 1.94D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 6.56D-15 1.67D-09 XBig12= 1.26D-13 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 320 with 60 vectors. Isotropic polarizability for W= 0.000000 88.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19330 -10.19175 -10.19005 -10.18608 -10.18574 Alpha occ. eigenvalues -- -10.18472 -10.18436 -10.18238 -10.17845 -0.85110 Alpha occ. eigenvalues -- -0.79503 -0.74314 -0.73791 -0.67535 -0.59999 Alpha occ. eigenvalues -- -0.58379 -0.55330 -0.50753 -0.46941 -0.45393 Alpha occ. eigenvalues -- -0.43712 -0.42820 -0.41466 -0.40425 -0.37513 Alpha occ. eigenvalues -- -0.36103 -0.34235 -0.33831 -0.33151 -0.25892 Alpha occ. eigenvalues -- -0.24490 -0.23631 Alpha virt. eigenvalues -- 0.00063 0.00225 0.02785 0.09831 0.11900 Alpha virt. eigenvalues -- 0.12744 0.13684 0.15508 0.15864 0.16909 Alpha virt. eigenvalues -- 0.18100 0.19046 0.19594 0.20522 0.25050 Alpha virt. eigenvalues -- 0.28959 0.31057 0.32451 0.32807 0.35247 Alpha virt. eigenvalues -- 0.37113 0.46606 0.50194 0.52006 0.53329 Alpha virt. eigenvalues -- 0.53555 0.54905 0.56482 0.58666 0.59453 Alpha virt. eigenvalues -- 0.60031 0.60394 0.61345 0.61981 0.62442 Alpha virt. eigenvalues -- 0.63353 0.63971 0.67115 0.68258 0.69862 Alpha virt. eigenvalues -- 0.72097 0.76334 0.77588 0.82624 0.84145 Alpha virt. eigenvalues -- 0.84571 0.85150 0.86391 0.87360 0.89217 Alpha virt. eigenvalues -- 0.91838 0.92102 0.93996 0.95114 0.95912 Alpha virt. eigenvalues -- 0.97852 1.01822 1.08574 1.10864 1.14250 Alpha virt. eigenvalues -- 1.15774 1.18157 1.22131 1.24614 1.29325 Alpha virt. eigenvalues -- 1.30041 1.37789 1.42602 1.43456 1.45251 Alpha virt. eigenvalues -- 1.45720 1.49483 1.50124 1.51962 1.56574 Alpha virt. eigenvalues -- 1.64296 1.76375 1.80235 1.81930 1.83403 Alpha virt. eigenvalues -- 1.86333 1.89348 1.90624 1.92822 1.97669 Alpha virt. eigenvalues -- 1.98737 2.04888 2.05316 2.07644 2.13881 Alpha virt. eigenvalues -- 2.14572 2.14955 2.18922 2.20815 2.23833 Alpha virt. eigenvalues -- 2.31242 2.31578 2.34789 2.35131 2.38637 Alpha virt. eigenvalues -- 2.47805 2.53090 2.58013 2.59121 2.65976 Alpha virt. eigenvalues -- 2.72650 2.74321 2.74839 2.76880 2.80149 Alpha virt. eigenvalues -- 2.82754 2.92016 3.06416 3.41259 4.09229 Alpha virt. eigenvalues -- 4.11847 4.13223 4.14393 4.26856 4.33116 Alpha virt. eigenvalues -- 4.37086 4.45949 4.70235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.172383 0.341920 -0.068569 0.005972 0.000372 0.006583 2 C 0.341920 4.670283 0.536530 -0.018085 -0.034700 -0.020807 3 C -0.068569 0.536530 4.980164 0.525468 -0.035130 -0.046402 4 C 0.005972 -0.018085 0.525468 4.867394 0.547010 -0.026696 5 C 0.000372 -0.034700 -0.035130 0.547010 4.855180 0.553146 6 C 0.006583 -0.020807 -0.046402 -0.026696 0.553146 4.869208 7 C -0.045912 0.550844 -0.044905 -0.045814 -0.035884 0.520143 8 H -0.011033 -0.043192 0.006685 0.000349 0.004835 -0.047193 9 H -0.000172 0.003804 0.000809 0.004611 -0.043505 0.356231 10 H 0.000008 0.000740 0.004623 -0.043116 0.358482 -0.043249 11 H -0.000181 0.003525 -0.040314 0.356906 -0.043331 0.004607 12 H -0.009771 -0.046165 0.353255 -0.045108 0.004704 0.000360 13 C 0.386823 -0.046112 -0.001651 0.000287 0.000014 -0.000154 14 C -0.030054 -0.002972 0.000985 0.000028 -0.000000 0.000003 15 H 0.004642 -0.000026 -0.000066 -0.000000 0.000000 -0.000000 16 H -0.012131 0.000189 -0.000018 -0.000001 0.000000 -0.000000 17 H -0.057477 0.001288 -0.000161 -0.000054 -0.000006 -0.000028 18 H 0.354363 -0.025710 -0.005099 -0.000084 0.000034 -0.000233 19 H 0.353647 -0.038844 0.005931 -0.000157 -0.000000 0.000189 7 8 9 10 11 12 1 C -0.045912 -0.011033 -0.000172 0.000008 -0.000181 -0.009771 2 C 0.550844 -0.043192 0.003804 0.000740 0.003525 -0.046165 3 C -0.044905 0.006685 0.000809 0.004623 -0.040314 0.353255 4 C -0.045814 0.000349 0.004611 -0.043116 0.356906 -0.045108 5 C -0.035884 0.004835 -0.043505 0.358482 -0.043331 0.004704 6 C 0.520143 -0.047193 0.356231 -0.043249 0.004607 0.000360 7 C 4.973664 0.351635 -0.039753 0.004654 0.000880 0.006265 8 H 0.351635 0.613856 -0.005696 -0.000182 0.000018 -0.000172 9 H -0.039753 -0.005696 0.601999 -0.005616 -0.000191 0.000018 10 H 0.004654 -0.000182 -0.005616 0.602215 -0.005529 -0.000177 11 H 0.000880 0.000018 -0.000191 -0.005529 0.600921 -0.005341 12 H 0.006265 -0.000172 0.000018 -0.000177 -0.005341 0.599079 13 C 0.000210 0.000177 0.000001 0.000000 -0.000003 0.007060 14 C -0.000097 -0.000003 -0.000000 0.000000 0.000000 0.002849 15 H 0.000003 0.000000 0.000000 -0.000000 0.000000 0.000043 16 H -0.000004 0.000000 -0.000000 0.000000 -0.000000 0.000109 17 H 0.000922 0.000021 0.000000 -0.000000 0.000000 0.000201 18 H 0.001355 0.000180 0.000003 -0.000000 0.000000 0.001381 19 H -0.006421 0.008221 -0.000010 -0.000000 0.000003 0.000201 13 14 15 16 17 18 1 C 0.386823 -0.030054 0.004642 -0.012131 -0.057477 0.354363 2 C -0.046112 -0.002972 -0.000026 0.000189 0.001288 -0.025710 3 C -0.001651 0.000985 -0.000066 -0.000018 -0.000161 -0.005099 4 C 0.000287 0.000028 -0.000000 -0.000001 -0.000054 -0.000084 5 C 0.000014 -0.000000 0.000000 0.000000 -0.000006 0.000034 6 C -0.000154 0.000003 -0.000000 -0.000000 -0.000028 -0.000233 7 C 0.000210 -0.000097 0.000003 -0.000004 0.000922 0.001355 8 H 0.000177 -0.000003 0.000000 0.000000 0.000021 0.000180 9 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000003 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000003 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.007060 0.002849 0.000043 0.000109 0.000201 0.001381 13 C 4.776419 0.672175 -0.023325 -0.036375 0.367781 -0.040221 14 C 0.672175 5.023480 0.364192 0.369127 -0.047060 -0.007028 15 H -0.023325 0.364192 0.564727 -0.043143 -0.007631 0.000073 16 H -0.036375 0.369127 -0.043143 0.572890 0.005981 0.007436 17 H 0.367781 -0.047060 -0.007631 0.005981 0.600280 0.005506 18 H -0.040221 -0.007028 0.000073 0.007436 0.005506 0.586455 19 H -0.032945 0.000873 -0.000212 0.000168 -0.001892 -0.033713 19 1 C 0.353647 2 C -0.038844 3 C 0.005931 4 C -0.000157 5 C -0.000000 6 C 0.000189 7 C -0.006421 8 H 0.008221 9 H -0.000010 10 H -0.000000 11 H 0.000003 12 H 0.000201 13 C -0.032945 14 C 0.000873 15 H -0.000212 16 H 0.000168 17 H -0.001892 18 H -0.033713 19 H 0.594092 Mulliken charges: 1 1 C -0.391414 2 C 0.167489 3 C -0.172135 4 C -0.128910 5 C -0.131222 6 C -0.125708 7 C -0.191784 8 H 0.121494 9 H 0.127466 10 H 0.127147 11 H 0.128031 12 H 0.131208 13 C -0.030163 14 C -0.346495 15 H 0.140724 16 H 0.135770 17 H 0.132329 18 H 0.155301 19 H 0.150871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085242 2 C 0.167489 3 C -0.040927 4 C -0.000878 5 C -0.004074 6 C 0.001758 7 C -0.070290 13 C 0.102166 14 C -0.070001 APT charges: 1 1 C 0.127888 2 C 0.056591 3 C -0.078800 4 C 0.012818 5 C -0.041762 6 C -0.000650 7 C -0.049536 8 H 0.013491 9 H 0.007078 10 H 0.011636 11 H 0.007707 12 H 0.032881 13 C 0.062155 14 C -0.100355 15 H 0.017644 16 H 0.019444 17 H -0.002586 18 H -0.053706 19 H -0.041937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032245 2 C 0.056591 3 C -0.045919 4 C 0.020524 5 C -0.030127 6 C 0.006428 7 C -0.036045 13 C 0.059569 14 C -0.063267 Electronic spatial extent (au): = 1410.6667 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0097 Y= 0.1335 Z= 0.0140 Tot= 0.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6759 YY= -50.4023 ZZ= -55.1003 XY= 0.6905 XZ= -1.0557 YZ= -0.4678 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3836 YY= 1.6572 ZZ= -3.0408 XY= 0.6905 XZ= -1.0557 YZ= -0.4678 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8275 YYY= 0.8543 ZZZ= -0.3776 XYY= 5.7769 XXY= -6.9396 XXZ= -3.1232 XZZ= -8.8032 YZZ= 0.1244 YYZ= 0.1484 XYZ= -0.6407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1423.8744 YYYY= -343.7949 ZZZZ= -102.7765 XXXY= 31.3647 XXXZ= -9.1610 YYYX= -5.2708 YYYZ= -2.3719 ZZZX= 1.2701 ZZZY= 0.0746 XXYY= -297.4387 XXZZ= -262.5786 YYZZ= -83.5566 XXYZ= 1.3341 YYXZ= -1.7733 ZZXY= 2.3436 N-N= 3.919987573290D+02 E-N=-1.591182512739D+03 KE= 3.454746555264D+02 Exact polarizability: 125.118 8.342 90.907 -8.529 -2.892 49.478 Approx polarizability: 177.603 15.188 154.289 -18.195 -7.733 73.700 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1807 -0.0005 0.0001 0.0006 3.4671 5.9670 Low frequencies --- 32.9753 86.0819 148.5262 Diagonal vibrational polarizability: 3.8394604 2.0946703 4.1788688 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 32.9585 86.0817 148.5262 Red. masses -- 2.9554 3.0816 2.4675 Frc consts -- 0.0019 0.0135 0.0321 IR Inten -- 0.0734 0.0455 0.3633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.16 -0.01 0.12 0.01 0.01 -0.05 0.01 2 6 0.00 0.03 -0.10 -0.02 0.08 0.01 -0.01 -0.06 -0.13 3 6 -0.04 0.02 -0.17 -0.09 0.06 0.00 0.03 -0.05 -0.10 4 6 -0.03 0.00 -0.08 -0.12 -0.01 -0.01 0.07 -0.00 0.05 5 6 0.01 -0.01 0.08 -0.07 -0.07 -0.01 0.06 0.02 0.14 6 6 0.05 -0.00 0.16 0.00 -0.05 -0.00 0.01 0.01 0.03 7 6 0.05 0.02 0.06 0.03 0.02 0.01 -0.02 -0.03 -0.12 8 1 0.08 0.03 0.12 0.08 0.04 0.01 -0.06 -0.04 -0.16 9 1 0.09 -0.01 0.29 0.04 -0.09 -0.01 -0.00 0.03 0.07 10 1 0.02 -0.03 0.15 -0.09 -0.12 -0.02 0.09 0.06 0.29 11 1 -0.07 -0.01 -0.15 -0.18 -0.02 -0.01 0.10 0.00 0.12 12 1 -0.07 0.03 -0.30 -0.13 0.10 -0.00 0.05 -0.07 -0.13 13 6 -0.03 -0.11 0.01 0.02 0.10 0.00 -0.14 0.16 0.02 14 6 -0.02 -0.03 0.19 0.24 -0.24 -0.01 -0.01 -0.01 0.05 15 1 -0.06 -0.16 0.31 0.28 -0.29 -0.01 -0.15 0.15 0.08 16 1 0.02 0.18 0.24 0.40 -0.48 -0.01 0.23 -0.32 0.06 17 1 -0.08 -0.32 -0.03 -0.13 0.33 0.01 -0.38 0.48 0.02 18 1 0.04 0.28 -0.11 -0.01 0.12 0.01 0.11 -0.20 0.01 19 1 0.00 0.05 -0.38 0.01 0.12 0.00 0.05 -0.03 0.19 4 5 6 A A A Frequencies -- 274.9208 330.7921 399.7880 Red. masses -- 2.8602 3.5228 2.0503 Frc consts -- 0.1274 0.2271 0.1931 IR Inten -- 0.9052 0.3958 1.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.17 0.06 0.07 0.02 -0.01 0.16 0.02 2 6 0.01 0.09 -0.07 -0.06 -0.14 0.03 -0.02 -0.04 0.04 3 6 -0.06 0.08 -0.14 -0.05 -0.14 -0.07 0.03 -0.04 -0.02 4 6 -0.08 0.01 -0.01 0.00 -0.02 -0.03 0.06 0.00 -0.04 5 6 -0.02 -0.03 0.14 -0.06 0.08 0.09 0.07 0.01 0.02 6 6 0.02 -0.02 -0.03 -0.15 0.05 -0.01 0.01 -0.01 -0.01 7 6 0.02 0.06 -0.15 -0.17 -0.07 -0.05 -0.01 -0.06 -0.03 8 1 0.07 0.07 -0.20 -0.29 -0.10 -0.09 -0.02 -0.07 -0.07 9 1 0.07 -0.07 -0.01 -0.20 0.11 -0.02 -0.03 0.03 -0.02 10 1 -0.00 -0.06 0.33 -0.02 0.16 0.18 0.08 0.03 0.05 11 1 -0.13 -0.00 0.02 0.11 0.00 -0.07 0.07 0.00 -0.08 12 1 -0.12 0.13 -0.19 -0.01 -0.19 -0.14 0.07 -0.09 -0.05 13 6 0.10 -0.10 0.12 0.18 0.06 -0.02 -0.06 0.03 0.15 14 6 -0.02 -0.01 -0.06 0.20 0.10 0.05 -0.08 -0.07 -0.08 15 1 0.14 -0.03 -0.20 0.26 -0.12 0.14 0.17 -0.09 -0.32 16 1 -0.29 0.08 -0.10 0.16 0.36 0.09 -0.39 -0.16 -0.16 17 1 0.33 -0.23 0.14 0.33 -0.15 -0.02 0.04 -0.03 0.16 18 1 0.15 -0.24 0.17 -0.04 0.17 0.01 0.01 0.56 0.10 19 1 -0.14 -0.03 0.33 0.23 0.06 -0.06 0.14 0.12 -0.36 7 8 9 A A A Frequencies -- 418.0599 498.1732 538.5012 Red. masses -- 2.9884 3.1909 2.0606 Frc consts -- 0.3077 0.4666 0.3521 IR Inten -- 0.1031 6.2535 2.8279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.13 0.01 0.02 0.14 -0.06 -0.06 2 6 -0.00 -0.00 -0.00 -0.01 0.05 0.28 0.11 -0.02 0.08 3 6 -0.03 -0.01 -0.21 0.03 0.05 -0.02 -0.04 -0.03 0.02 4 6 0.04 0.01 0.21 0.02 0.02 -0.13 -0.07 -0.03 -0.03 5 6 0.00 -0.00 -0.00 0.12 -0.03 0.17 -0.10 0.04 0.08 6 6 -0.03 -0.01 -0.21 0.02 -0.06 -0.13 -0.02 0.06 -0.05 7 6 0.03 0.01 0.21 0.02 -0.03 -0.01 0.01 0.07 0.01 8 1 0.07 0.02 0.45 0.06 -0.03 -0.26 -0.09 0.04 -0.08 9 1 -0.07 -0.02 -0.45 -0.05 -0.04 -0.37 0.02 -0.01 -0.17 10 1 0.00 -0.00 -0.02 0.13 -0.03 0.27 -0.11 0.03 0.09 11 1 0.07 0.03 0.44 -0.08 -0.01 -0.37 -0.02 -0.02 -0.17 12 1 -0.06 -0.03 -0.45 0.03 -0.00 -0.27 -0.12 0.04 -0.09 13 6 -0.00 -0.00 0.01 -0.05 -0.00 -0.12 0.05 -0.08 0.04 14 6 -0.01 -0.00 -0.00 -0.00 0.00 0.03 -0.03 0.01 -0.02 15 1 0.01 -0.00 -0.02 -0.12 -0.07 0.19 -0.26 0.47 -0.09 16 1 -0.03 -0.00 -0.01 0.19 0.09 0.08 0.11 -0.39 -0.05 17 1 0.01 -0.01 0.01 -0.08 0.01 -0.12 -0.21 0.27 0.04 18 1 -0.01 0.04 0.00 -0.35 -0.01 -0.05 0.11 0.22 -0.01 19 1 0.01 0.01 -0.03 -0.12 0.01 0.03 0.11 -0.10 -0.35 10 11 12 A A A Frequencies -- 635.6533 668.6742 715.8650 Red. masses -- 6.1651 2.2325 1.9982 Frc consts -- 1.4677 0.5881 0.6033 IR Inten -- 0.1392 6.8230 21.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.06 0.01 0.04 0.00 0.01 -0.01 2 6 -0.02 -0.13 0.02 -0.11 0.02 0.01 -0.05 -0.00 -0.12 3 6 -0.28 -0.13 0.06 -0.02 0.07 -0.06 0.01 0.03 0.09 4 6 -0.17 0.29 0.01 0.02 0.10 0.05 -0.02 0.02 -0.15 5 6 0.03 0.14 -0.01 0.10 -0.03 -0.08 0.04 -0.00 0.08 6 6 0.31 0.16 -0.06 -0.01 -0.07 0.06 -0.04 -0.03 -0.15 7 6 0.17 -0.25 -0.01 -0.05 -0.10 -0.05 -0.01 -0.02 0.09 8 1 0.00 -0.29 0.02 0.04 -0.08 -0.02 0.08 0.00 0.51 9 1 0.21 0.26 -0.06 -0.09 0.04 0.19 -0.02 0.02 0.17 10 1 -0.10 -0.27 0.04 0.10 -0.05 -0.07 0.12 0.02 0.55 11 1 -0.00 0.33 -0.03 -0.07 0.08 0.17 -0.01 0.03 0.16 12 1 -0.19 -0.23 0.04 0.06 -0.02 -0.03 0.09 0.02 0.49 13 6 -0.02 0.00 -0.02 0.13 -0.11 0.02 0.03 -0.02 0.01 14 6 -0.01 -0.01 0.00 0.04 0.05 -0.00 0.01 0.01 0.00 15 1 0.01 -0.09 0.03 -0.30 0.55 0.01 -0.02 0.09 -0.02 16 1 -0.02 0.06 0.01 0.28 -0.29 -0.00 0.02 -0.05 -0.01 17 1 0.00 -0.06 -0.02 -0.04 0.28 0.04 0.00 0.03 0.02 18 1 0.00 -0.13 -0.01 -0.10 0.21 0.06 0.06 -0.00 0.00 19 1 0.03 -0.01 0.12 -0.16 -0.03 -0.23 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 758.1387 834.6380 862.2031 Red. masses -- 1.7185 3.0411 1.2498 Frc consts -- 0.5820 1.2482 0.5474 IR Inten -- 28.7358 3.3721 0.0639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.21 -0.10 -0.11 0.01 -0.00 -0.00 2 6 0.05 -0.00 0.13 0.03 0.00 0.14 0.00 -0.00 0.00 3 6 -0.00 -0.05 -0.08 -0.01 0.13 -0.03 0.01 0.01 0.07 4 6 0.01 -0.06 -0.00 -0.05 0.16 -0.00 0.01 0.01 0.07 5 6 -0.07 0.01 -0.10 0.07 -0.04 -0.08 0.00 -0.00 0.00 6 6 0.04 0.04 -0.02 -0.12 -0.10 0.02 -0.01 -0.01 -0.07 7 6 0.02 0.04 -0.09 -0.07 -0.07 0.00 -0.01 -0.01 -0.08 8 1 0.03 0.05 0.18 -0.05 -0.07 -0.15 0.08 0.03 0.50 9 1 0.18 0.01 0.51 -0.20 0.03 0.23 0.07 0.03 0.48 10 1 0.03 0.04 0.49 0.12 -0.02 0.32 -0.00 -0.00 -0.02 11 1 0.15 -0.02 0.49 -0.20 0.14 0.26 -0.08 -0.02 -0.49 12 1 0.00 -0.01 0.16 -0.00 0.11 -0.09 -0.08 -0.01 -0.48 13 6 -0.02 -0.00 -0.04 -0.05 0.07 0.02 -0.00 0.00 -0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.02 0.02 -0.00 -0.00 0.00 15 1 -0.06 -0.06 0.07 0.24 -0.19 -0.12 0.00 -0.01 0.00 16 1 0.06 0.03 0.02 -0.26 0.01 -0.03 -0.01 0.01 0.00 17 1 -0.01 0.01 -0.03 -0.11 -0.16 -0.03 -0.00 -0.00 -0.00 18 1 -0.18 0.12 0.02 0.21 -0.17 -0.12 0.01 -0.01 -0.00 19 1 0.01 0.00 -0.06 0.33 -0.08 0.05 0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 914.0931 934.4843 940.5810 Red. masses -- 1.4215 1.4922 1.3730 Frc consts -- 0.6998 0.7677 0.7157 IR Inten -- 6.4586 8.5820 30.9920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.07 -0.04 -0.11 0.05 0.02 -0.00 0.04 2 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.07 0.00 -0.01 -0.02 3 6 -0.00 -0.04 0.06 0.02 0.03 0.06 0.00 0.01 0.02 4 6 0.02 -0.04 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 5 6 -0.01 0.01 -0.08 -0.01 -0.01 -0.07 -0.00 -0.00 -0.01 6 6 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.00 0.00 7 6 0.01 -0.01 0.07 0.02 0.02 0.07 0.00 0.00 0.01 8 1 -0.07 -0.03 -0.39 -0.05 0.00 -0.39 -0.01 -0.00 -0.07 9 1 0.02 0.02 0.09 0.04 -0.02 0.00 -0.01 -0.00 -0.02 10 1 0.08 0.07 0.44 0.05 -0.03 0.41 0.01 0.00 0.08 11 1 0.07 -0.03 -0.02 -0.05 0.00 -0.06 -0.02 0.01 0.00 12 1 -0.06 -0.07 -0.37 -0.05 0.02 -0.33 -0.02 0.02 -0.08 13 6 0.04 -0.03 0.03 -0.01 0.03 0.02 -0.04 0.04 -0.02 14 6 0.02 0.00 0.04 -0.01 0.04 -0.03 0.07 -0.15 -0.03 15 1 0.06 0.27 -0.17 0.07 -0.32 0.12 -0.48 0.47 0.12 16 1 -0.19 -0.14 -0.03 0.25 0.06 0.03 -0.25 0.63 0.03 17 1 -0.14 -0.08 -0.01 0.20 0.15 0.07 0.08 0.03 0.00 18 1 0.01 -0.31 -0.13 0.01 0.30 0.14 0.06 0.10 0.07 19 1 -0.20 0.13 0.29 0.06 -0.15 -0.35 0.08 -0.01 -0.05 19 20 21 A A A Frequencies -- 952.0094 967.7460 994.7250 Red. masses -- 2.1881 1.3477 1.2456 Frc consts -- 1.1684 0.7437 0.7262 IR Inten -- 0.9082 0.1124 0.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.17 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.01 0.02 -0.01 -0.00 -0.09 0.00 -0.00 0.05 4 6 0.00 0.01 0.01 0.01 0.01 0.08 -0.01 -0.00 -0.08 5 6 0.00 0.01 -0.02 0.00 0.00 0.02 0.02 0.00 0.08 6 6 -0.05 -0.03 0.01 -0.01 -0.01 -0.09 -0.01 -0.00 -0.07 7 6 -0.01 -0.04 0.03 0.01 0.01 0.08 0.00 0.01 0.03 8 1 -0.02 -0.05 -0.10 -0.07 -0.02 -0.46 -0.04 -0.01 -0.26 9 1 -0.10 0.02 0.00 0.09 0.03 0.52 0.07 0.03 0.46 10 1 0.04 0.08 0.11 -0.02 -0.01 -0.10 -0.08 -0.03 -0.52 11 1 0.01 0.01 -0.06 -0.07 -0.02 -0.44 0.08 0.03 0.53 12 1 -0.02 -0.01 -0.08 0.09 0.02 0.50 -0.06 -0.01 -0.34 13 6 -0.01 -0.10 -0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.13 -0.03 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.01 15 1 -0.39 -0.31 0.34 -0.01 0.02 -0.00 -0.02 -0.02 0.02 16 1 0.45 -0.07 0.05 -0.01 0.01 -0.00 0.03 0.02 0.00 17 1 0.06 0.02 -0.07 0.00 -0.00 0.00 0.02 0.02 0.01 18 1 0.31 -0.03 0.11 -0.01 0.01 0.00 0.02 0.01 0.01 19 1 0.11 0.19 0.31 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 1018.5459 1037.4271 1059.5190 Red. masses -- 6.1236 1.1069 2.2358 Frc consts -- 3.7430 0.7019 1.4788 IR Inten -- 0.5242 13.1376 3.5510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.03 0.00 0.01 2 6 0.04 -0.01 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 3 6 -0.28 -0.28 0.05 0.00 -0.00 -0.00 0.04 -0.07 0.00 4 6 -0.01 0.07 0.00 0.00 -0.00 0.00 0.03 0.19 -0.02 5 6 0.35 -0.11 -0.05 -0.01 0.01 0.00 -0.14 0.04 0.02 6 6 -0.05 -0.06 0.01 -0.01 -0.01 0.00 -0.08 -0.17 0.02 7 6 -0.07 0.39 -0.01 0.00 -0.02 -0.00 0.07 0.04 -0.01 8 1 -0.02 0.41 -0.00 0.01 -0.02 0.01 0.38 0.11 -0.07 9 1 -0.01 -0.08 -0.02 -0.01 0.00 -0.00 0.18 -0.47 -0.00 10 1 0.37 -0.11 -0.02 -0.00 0.02 -0.00 -0.16 0.03 0.02 11 1 0.04 0.06 -0.04 0.02 0.00 -0.01 0.41 0.28 -0.07 12 1 -0.25 -0.32 0.10 0.00 0.00 0.02 0.27 -0.33 -0.04 13 6 0.00 -0.00 0.01 0.05 -0.07 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 0.00 -0.07 0.03 0.17 -0.29 0.01 0.01 0.03 -0.02 16 1 0.01 0.07 0.01 -0.24 0.41 0.01 -0.00 -0.02 -0.00 17 1 -0.02 0.10 0.01 -0.43 0.67 0.01 0.01 -0.02 0.00 18 1 0.04 0.01 0.01 0.07 -0.04 0.01 -0.06 0.01 -0.00 19 1 -0.07 -0.01 -0.03 -0.08 0.01 -0.02 -0.04 0.00 -0.01 25 26 27 A A A Frequencies -- 1109.6164 1137.2867 1192.1108 Red. masses -- 1.6128 1.6269 1.1027 Frc consts -- 1.1700 1.2398 0.9233 IR Inten -- 4.0526 1.2239 0.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.02 -0.01 0.14 0.01 -0.00 0.00 2 6 0.03 0.06 0.02 0.00 -0.02 -0.06 -0.01 -0.00 0.00 3 6 -0.10 -0.01 0.01 -0.04 0.02 0.02 -0.00 -0.01 0.00 4 6 0.03 -0.06 -0.00 0.01 -0.01 0.00 -0.04 -0.01 0.01 5 6 0.02 0.08 -0.01 0.02 0.02 -0.00 0.02 0.06 -0.01 6 6 -0.07 -0.04 0.01 -0.03 -0.01 0.01 0.03 -0.03 -0.00 7 6 0.08 -0.08 -0.01 0.04 -0.00 0.01 -0.01 -0.01 0.00 8 1 0.42 -0.01 -0.04 0.21 0.03 -0.10 -0.14 -0.03 0.02 9 1 -0.24 0.13 0.03 -0.08 0.04 0.00 0.34 -0.37 -0.03 10 1 0.15 0.50 -0.05 0.07 0.19 -0.02 0.20 0.64 -0.07 11 1 0.27 -0.02 -0.04 0.06 -0.01 -0.02 -0.46 -0.10 0.08 12 1 -0.35 0.25 0.07 -0.19 0.17 -0.03 0.12 -0.14 -0.01 13 6 -0.01 0.03 0.05 -0.01 -0.04 -0.13 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.02 0.02 0.01 0.07 0.00 -0.00 0.00 15 1 -0.03 -0.05 0.05 0.19 0.13 -0.18 0.00 -0.00 -0.00 16 1 0.11 0.06 0.01 -0.30 -0.17 -0.03 -0.00 -0.00 -0.00 17 1 0.18 0.02 0.08 -0.37 -0.14 -0.21 -0.00 -0.00 -0.00 18 1 0.12 -0.03 0.00 -0.35 0.23 0.08 0.01 0.00 0.00 19 1 -0.24 -0.05 -0.10 0.42 -0.01 -0.01 0.02 -0.00 -0.01 28 29 30 A A A Frequencies -- 1214.5503 1221.6478 1248.5775 Red. masses -- 1.1470 2.6608 1.3523 Frc consts -- 0.9969 2.3397 1.2421 IR Inten -- 0.2892 1.3391 1.6390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.11 0.05 0.03 0.03 -0.01 0.06 2 6 -0.01 0.00 0.00 0.31 -0.09 -0.06 0.01 0.07 0.02 3 6 -0.04 0.04 0.00 0.05 -0.01 -0.01 0.01 -0.03 -0.00 4 6 0.05 0.01 -0.01 -0.06 0.09 0.00 -0.02 -0.01 0.00 5 6 0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.00 6 6 0.04 -0.04 -0.00 -0.09 -0.04 0.02 0.01 -0.01 -0.00 7 6 -0.06 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 0.00 8 1 -0.47 -0.10 0.08 -0.50 -0.16 0.07 -0.14 -0.05 0.03 9 1 0.34 -0.37 -0.03 -0.21 0.08 0.03 -0.05 0.05 0.01 10 1 0.00 -0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.05 0.00 11 1 0.49 0.10 -0.08 -0.33 0.04 0.04 0.05 0.00 -0.00 12 1 -0.33 0.36 0.04 -0.19 0.27 0.01 0.12 -0.16 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 0.01 -0.11 14 6 -0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.02 0.05 15 1 0.00 0.00 -0.00 0.01 0.02 -0.00 0.18 0.08 -0.13 16 1 -0.01 -0.00 -0.00 0.01 -0.02 0.00 -0.13 -0.07 -0.01 17 1 -0.01 -0.00 -0.01 0.00 -0.03 0.00 -0.04 -0.10 -0.12 18 1 0.03 0.01 0.01 -0.33 0.01 -0.04 0.59 0.14 0.25 19 1 0.00 -0.00 0.00 -0.42 0.04 -0.05 -0.55 -0.06 -0.23 31 32 33 A A A Frequencies -- 1322.4210 1339.2823 1363.5198 Red. masses -- 1.5316 1.3484 3.2320 Frc consts -- 1.5781 1.4250 3.5403 IR Inten -- 8.2384 0.7429 1.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.04 0.06 -0.00 -0.00 0.09 0.01 0.02 2 6 0.02 -0.10 0.03 0.00 0.07 -0.02 -0.06 -0.11 0.01 3 6 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.15 0.15 0.02 4 6 0.04 0.03 -0.01 -0.04 -0.02 0.01 0.15 0.02 -0.02 5 6 -0.01 -0.03 0.00 0.01 0.02 -0.00 -0.06 -0.20 0.02 6 6 -0.04 0.03 0.00 0.03 -0.03 -0.00 -0.10 0.11 0.01 7 6 0.03 0.02 -0.01 -0.03 -0.01 0.01 0.20 0.03 -0.03 8 1 0.11 0.04 0.00 -0.09 -0.03 0.00 -0.41 -0.10 0.06 9 1 0.07 -0.08 -0.00 -0.07 0.07 0.00 -0.02 0.02 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.34 -0.04 11 1 -0.17 -0.01 0.03 0.11 0.02 -0.02 0.07 -0.00 -0.01 12 1 -0.12 0.16 0.03 0.07 -0.09 -0.02 0.30 -0.37 -0.04 13 6 -0.00 -0.03 -0.07 0.02 0.02 -0.07 -0.00 0.02 -0.02 14 6 -0.01 -0.00 0.07 -0.05 -0.04 0.08 -0.01 -0.01 0.01 15 1 0.07 0.10 -0.08 -0.05 -0.06 0.07 -0.02 -0.04 0.04 16 1 -0.15 -0.14 0.01 -0.36 -0.22 -0.00 -0.09 -0.04 -0.01 17 1 0.43 0.29 0.05 0.62 0.43 0.09 0.08 0.05 -0.00 18 1 0.59 -0.00 0.16 -0.36 -0.04 -0.14 -0.19 -0.04 -0.07 19 1 0.35 0.06 0.14 -0.06 -0.01 -0.04 -0.42 -0.02 -0.09 34 35 36 A A A Frequencies -- 1376.1123 1472.7547 1498.8555 Red. masses -- 1.3393 1.1890 1.7040 Frc consts -- 1.4943 1.5194 2.2554 IR Inten -- 1.4043 1.0643 4.5298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.02 -0.05 -0.00 0.01 -0.02 -0.07 -0.04 2 6 0.05 0.09 -0.01 0.00 -0.01 0.01 0.03 0.11 -0.01 3 6 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.07 -0.02 0.01 4 6 -0.06 -0.02 0.01 -0.01 0.00 0.00 0.10 -0.03 -0.01 5 6 -0.01 -0.03 0.00 -0.00 -0.01 0.00 0.03 0.09 -0.01 6 6 0.03 -0.05 -0.00 0.01 -0.00 -0.00 -0.10 0.02 0.01 7 6 0.04 0.00 -0.01 -0.00 0.00 -0.00 0.06 -0.06 -0.01 8 1 -0.43 -0.10 0.08 0.01 0.01 -0.00 -0.15 -0.11 0.04 9 1 -0.25 0.25 0.03 -0.01 0.02 0.00 0.13 -0.25 -0.01 10 1 0.08 0.25 -0.03 0.01 0.03 -0.00 -0.13 -0.43 0.05 11 1 0.33 0.06 -0.05 0.03 0.01 -0.00 -0.27 -0.12 0.05 12 1 0.26 -0.30 -0.03 0.01 -0.00 0.00 0.03 -0.15 -0.00 13 6 0.00 -0.02 0.02 0.09 0.06 0.01 0.02 0.01 0.01 14 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.01 0.00 -0.01 15 1 0.02 0.05 -0.04 -0.38 -0.25 0.50 -0.08 -0.06 0.11 16 1 0.09 0.04 0.01 -0.48 -0.32 -0.16 -0.11 -0.06 -0.04 17 1 -0.05 -0.02 0.01 -0.21 -0.15 -0.08 -0.05 -0.01 -0.01 18 1 0.13 0.06 0.06 0.17 -0.14 0.03 -0.04 0.49 0.07 19 1 0.49 0.02 0.13 0.05 -0.03 -0.19 0.04 0.01 0.46 37 38 39 A A A Frequencies -- 1507.0393 1546.3008 1644.2666 Red. masses -- 1.2919 2.1859 5.4958 Frc consts -- 1.7287 3.0795 8.7544 IR Inten -- 7.7205 11.4579 0.7454 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.02 -0.00 0.00 0.02 0.03 -0.00 2 6 -0.03 -0.07 0.01 -0.13 0.05 0.02 -0.09 -0.28 0.03 3 6 0.05 -0.00 -0.01 0.03 -0.12 0.00 -0.04 0.20 -0.00 4 6 -0.04 0.03 0.01 0.14 0.07 -0.03 -0.12 -0.17 0.03 5 6 -0.02 -0.05 0.01 -0.10 0.03 0.01 0.10 0.35 -0.04 6 6 0.06 -0.02 -0.01 0.07 -0.13 -0.00 0.01 -0.22 0.01 7 6 -0.03 0.04 0.00 0.09 0.07 -0.02 0.15 0.15 -0.03 8 1 0.08 0.06 -0.01 -0.44 -0.03 0.07 -0.30 0.06 0.04 9 1 -0.09 0.16 0.01 -0.35 0.31 0.04 -0.25 0.03 0.04 10 1 0.07 0.26 -0.02 -0.12 0.04 0.02 -0.15 -0.47 0.05 11 1 0.11 0.07 -0.02 -0.47 -0.05 0.08 0.21 -0.12 -0.03 12 1 -0.06 0.13 0.00 -0.35 0.29 0.04 0.26 -0.11 -0.04 13 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 14 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 15 1 -0.06 -0.05 0.09 -0.00 -0.00 0.00 -0.01 -0.00 0.02 16 1 -0.10 -0.05 -0.03 0.00 0.00 -0.00 -0.02 -0.02 -0.02 17 1 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 18 1 -0.01 0.60 0.08 0.03 -0.09 -0.01 0.05 0.00 0.00 19 1 -0.30 0.04 0.58 0.07 -0.01 -0.09 -0.21 0.02 0.04 40 41 42 A A A Frequencies -- 1664.4797 1728.5468 3025.5731 Red. masses -- 5.5293 4.4269 1.0591 Frc consts -- 9.0257 7.7932 5.7123 IR Inten -- 6.3517 8.1483 26.5809 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 -0.05 -0.03 -0.01 0.02 -0.05 -0.04 2 6 -0.20 0.06 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 3 6 0.25 -0.17 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.28 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.13 -0.05 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.23 0.15 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 7 6 0.30 -0.01 -0.05 0.02 0.01 -0.00 -0.00 0.00 -0.00 8 1 -0.36 -0.15 0.07 -0.02 -0.00 0.00 0.01 -0.01 0.00 9 1 0.16 -0.29 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 10 1 0.15 -0.04 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 11 1 0.30 0.15 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.22 0.36 0.02 0.00 0.01 0.00 0.01 0.00 -0.00 13 6 -0.02 -0.01 0.01 0.34 0.23 -0.06 -0.00 -0.00 0.00 14 6 0.02 0.01 -0.01 -0.30 -0.20 0.10 -0.00 -0.00 0.00 15 1 -0.01 -0.01 0.04 0.06 0.04 -0.46 0.00 0.00 0.01 16 1 -0.03 -0.01 -0.02 0.32 0.21 0.34 0.00 0.00 -0.01 17 1 -0.00 0.00 0.02 -0.26 -0.17 -0.26 0.00 0.00 -0.01 18 1 0.03 -0.03 -0.00 0.14 0.06 0.06 -0.18 -0.14 0.62 19 1 0.02 -0.01 -0.02 -0.10 -0.03 -0.06 -0.02 0.74 -0.11 43 44 45 A A A Frequencies -- 3061.0659 3148.0893 3157.4387 Red. masses -- 1.1027 1.0723 1.0779 Frc consts -- 6.0875 6.2611 6.3315 IR Inten -- 15.8888 20.1124 5.6154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.01 0.01 0.01 -0.07 -0.02 -0.01 0.05 14 6 -0.00 -0.00 0.00 0.03 0.02 -0.01 0.04 0.03 -0.03 15 1 0.00 0.00 0.00 -0.26 -0.17 -0.29 -0.27 -0.18 -0.30 16 1 -0.00 -0.00 -0.01 -0.08 -0.05 0.38 -0.14 -0.10 0.68 17 1 0.02 0.01 -0.08 -0.14 -0.10 0.79 0.10 0.07 -0.54 18 1 -0.20 -0.13 0.70 -0.02 -0.01 0.06 0.01 0.01 -0.02 19 1 0.02 -0.65 0.07 -0.00 -0.03 0.00 0.00 0.03 -0.00 46 47 48 A A A Frequencies -- 3172.1512 3179.0304 3188.6060 Red. masses -- 1.0861 1.0863 1.0902 Frc consts -- 6.4390 6.4683 6.5309 IR Inten -- 8.5867 0.3946 13.5585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.01 0.01 -0.00 0.03 0.03 -0.01 -0.03 -0.03 0.01 4 6 0.00 -0.02 0.00 0.01 -0.05 0.00 0.00 0.01 -0.00 5 6 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.05 0.01 0.01 6 6 0.03 0.03 -0.01 0.00 0.00 -0.00 0.03 0.03 -0.01 7 6 0.01 -0.07 0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.00 8 1 -0.17 0.78 -0.02 0.08 -0.37 0.01 0.08 -0.36 0.01 9 1 -0.35 -0.33 0.07 -0.03 -0.02 0.01 -0.34 -0.32 0.07 10 1 0.25 -0.08 -0.03 0.37 -0.12 -0.05 0.52 -0.17 -0.07 11 1 -0.04 0.20 -0.00 -0.14 0.64 -0.01 0.02 -0.13 0.00 12 1 -0.07 -0.07 0.01 -0.38 -0.35 0.07 0.40 0.37 -0.08 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 18 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 3196.3267 3207.0052 3234.6611 Red. masses -- 1.0940 1.0979 1.1155 Frc consts -- 6.5852 6.6530 6.8765 IR Inten -- 41.5632 21.9257 21.1615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.04 -0.03 0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 4 6 0.01 -0.04 0.00 -0.01 0.04 -0.00 0.00 -0.00 0.00 5 6 -0.01 0.01 0.00 -0.06 0.02 0.01 0.00 -0.00 -0.00 6 6 -0.04 -0.03 0.01 -0.03 -0.03 0.01 0.00 0.00 -0.00 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 8 1 -0.05 0.22 -0.00 -0.04 0.16 -0.00 0.00 -0.00 0.00 9 1 0.40 0.38 -0.09 0.33 0.32 -0.07 -0.00 -0.00 0.00 10 1 0.16 -0.06 -0.02 0.62 -0.20 -0.09 -0.00 0.00 0.00 11 1 -0.11 0.51 -0.01 0.10 -0.48 0.01 -0.00 0.00 -0.00 12 1 0.42 0.39 -0.08 -0.20 -0.18 0.04 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.09 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.50 0.32 0.52 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.09 0.57 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.12 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 118.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 427.676460 1859.795335 2187.314619 X 0.999980 0.005245 -0.003620 Y -0.005248 0.999986 -0.000752 Z 0.003616 0.000771 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20252 0.04657 0.03960 Rotational constants (GHZ): 4.21988 0.97040 0.82509 Zero-point vibrational energy 425747.5 (Joules/Mol) 101.75609 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.42 123.85 213.70 395.55 475.94 (Kelvin) 575.21 601.49 716.76 774.78 914.56 962.07 1029.97 1090.79 1200.86 1240.52 1315.18 1344.51 1353.29 1369.73 1392.37 1431.19 1465.46 1492.63 1524.41 1596.49 1636.30 1715.18 1747.47 1757.68 1796.42 1902.67 1926.93 1961.80 1979.92 2118.97 2156.52 2168.29 2224.78 2365.73 2394.82 2486.99 4353.12 4404.19 4529.40 4542.85 4564.02 4573.92 4587.69 4598.80 4614.17 4653.96 Zero-point correction= 0.162159 (Hartree/Particle) Thermal correction to Energy= 0.170261 Thermal correction to Enthalpy= 0.171205 Thermal correction to Gibbs Free Energy= 0.128389 Sum of electronic and zero-point Energies= -348.794814 Sum of electronic and thermal Energies= -348.786713 Sum of electronic and thermal Enthalpies= -348.785768 Sum of electronic and thermal Free Energies= -348.828584 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.840 30.814 90.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.944 Vibrational 105.063 24.853 20.956 Vibration 1 0.594 1.983 5.643 Vibration 2 0.601 1.959 3.747 Vibration 3 0.618 1.904 2.691 Vibration 4 0.677 1.720 1.565 Vibration 5 0.713 1.614 1.256 Vibration 6 0.766 1.471 0.963 Vibration 7 0.781 1.431 0.899 Vibration 8 0.854 1.254 0.663 Vibration 9 0.894 1.165 0.569 Q Log10(Q) Ln(Q) Total Bot 0.881248D-59 -59.054902 -135.978936 Total V=0 0.341063D+16 15.532834 35.765673 Vib (Bot) 0.370082D-72 -72.431702 -166.780157 Vib (Bot) 1 0.628083D+01 0.798017 1.837502 Vib (Bot) 2 0.239008D+01 0.378412 0.871327 Vib (Bot) 3 0.136578D+01 0.135382 0.311728 Vib (Bot) 4 0.701195D+00 -0.154161 -0.354970 Vib (Bot) 5 0.564569D+00 -0.248283 -0.571693 Vib (Bot) 6 0.445896D+00 -0.350767 -0.807670 Vib (Bot) 7 0.420631D+00 -0.376098 -0.865998 Vib (Bot) 8 0.330446D+00 -0.480900 -1.107313 Vib (Bot) 9 0.294631D+00 -0.530722 -1.222032 Vib (V=0) 0.143230D+03 2.156034 4.964452 Vib (V=0) 1 0.680070D+01 0.832553 1.917025 Vib (V=0) 2 0.294182D+01 0.468616 1.079028 Vib (V=0) 3 0.195443D+01 0.291020 0.670098 Vib (V=0) 4 0.136120D+01 0.133924 0.308370 Vib (V=0) 5 0.125415D+01 0.098349 0.226456 Vib (V=0) 6 0.116994D+01 0.068165 0.156955 Vib (V=0) 7 0.115340D+01 0.061980 0.142714 Vib (V=0) 8 0.109933D+01 0.041127 0.094699 Vib (V=0) 9 0.108035D+01 0.033565 0.077286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504323D+08 7.702709 17.736142 Rotational 0.472162D+06 5.674091 13.065078 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007693 0.000003743 -0.000004673 2 6 0.000015933 -0.000000037 0.000003246 3 6 -0.000005668 0.000000873 -0.000005491 4 6 -0.000000519 -0.000004868 0.000006445 5 6 0.000005843 0.000005501 -0.000002591 6 6 -0.000003293 -0.000003483 -0.000008472 7 6 -0.000004203 0.000001782 0.000007888 8 1 0.000000174 0.000000191 -0.000000950 9 1 0.000001693 -0.000000214 0.000001927 10 1 -0.000001199 -0.000000071 0.000000376 11 1 -0.000000309 0.000000251 -0.000000584 12 1 -0.000000318 -0.000000540 0.000000990 13 6 0.000004983 0.000001511 -0.000004832 14 6 0.000000953 0.000000600 -0.000001997 15 1 -0.000001853 0.000000801 0.000003468 16 1 -0.000002446 -0.000000652 0.000000450 17 1 -0.000001637 -0.000001882 0.000001122 18 1 -0.000001791 -0.000000946 0.000003833 19 1 0.000001350 -0.000002559 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015933 RMS 0.000003887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006950 RMS 0.000002112 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00075 0.00315 0.01641 0.01729 0.01744 Eigenvalues --- 0.01896 0.02105 0.02377 0.02465 0.02658 Eigenvalues --- 0.02759 0.02852 0.03232 0.03946 0.04972 Eigenvalues --- 0.05214 0.08707 0.10821 0.11043 0.11250 Eigenvalues --- 0.11632 0.11952 0.12125 0.12491 0.13035 Eigenvalues --- 0.13565 0.16711 0.18760 0.18970 0.19303 Eigenvalues --- 0.19531 0.20265 0.28815 0.29741 0.31278 Eigenvalues --- 0.32698 0.33814 0.35240 0.35587 0.35858 Eigenvalues --- 0.35904 0.35916 0.36047 0.36190 0.36379 Eigenvalues --- 0.41831 0.42106 0.47216 0.47404 0.51321 Eigenvalues --- 0.64180 Angle between quadratic step and forces= 81.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050016 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87669 0.00000 0.00000 0.00001 0.00001 2.87670 R2 2.85051 0.00000 0.00000 0.00001 0.00001 2.85052 R3 2.07647 -0.00000 0.00000 -0.00001 -0.00001 2.07646 R4 2.07700 -0.00000 0.00000 -0.00001 -0.00001 2.07699 R5 2.64960 -0.00000 0.00000 -0.00002 -0.00002 2.64958 R6 2.64486 0.00000 0.00000 0.00001 0.00001 2.64487 R7 2.63506 0.00000 0.00000 0.00001 0.00001 2.63507 R8 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 R9 2.64009 -0.00000 0.00000 -0.00001 -0.00001 2.64008 R10 2.05438 -0.00000 0.00000 -0.00000 -0.00000 2.05438 R11 2.63601 0.00000 0.00000 0.00001 0.00001 2.63602 R12 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R13 2.63931 -0.00001 0.00000 -0.00002 -0.00002 2.63929 R14 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R15 2.05614 0.00000 0.00000 -0.00000 -0.00000 2.05614 R16 2.52016 -0.00000 0.00000 -0.00001 -0.00001 2.52015 R17 2.06102 -0.00000 0.00000 -0.00000 -0.00000 2.06102 R18 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05367 R19 2.05693 -0.00000 0.00000 -0.00000 -0.00000 2.05693 A1 1.98039 -0.00000 0.00000 -0.00006 -0.00006 1.98034 A2 1.91780 -0.00000 0.00000 -0.00002 -0.00002 1.91778 A3 1.89451 0.00000 0.00000 0.00001 0.00001 1.89452 A4 1.90239 0.00000 0.00000 0.00004 0.00004 1.90242 A5 1.90860 0.00000 0.00000 0.00003 0.00003 1.90863 A6 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85605 A7 2.10467 0.00001 0.00000 0.00001 0.00001 2.10468 A8 2.11132 -0.00001 0.00000 -0.00002 -0.00002 2.11130 A9 2.06715 0.00000 0.00000 0.00001 0.00001 2.06716 A10 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A11 2.08115 0.00000 0.00000 0.00001 0.00001 2.08117 A12 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A13 2.09803 -0.00000 0.00000 -0.00001 -0.00001 2.09802 A14 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A15 2.09515 0.00000 0.00000 0.00001 0.00001 2.09516 A16 2.08581 0.00000 0.00000 0.00001 0.00001 2.08582 A17 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A18 2.09891 -0.00000 0.00000 -0.00002 -0.00002 2.09889 A19 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A20 2.09706 -0.00000 0.00000 -0.00002 -0.00002 2.09704 A21 2.09027 0.00000 0.00000 0.00002 0.00002 2.09029 A22 2.11090 -0.00000 0.00000 -0.00001 -0.00001 2.11089 A23 2.08376 -0.00000 0.00000 -0.00001 -0.00001 2.08375 A24 2.08852 0.00000 0.00000 0.00002 0.00002 2.08854 A25 2.18107 0.00001 0.00000 0.00004 0.00004 2.18111 A26 2.01779 -0.00001 0.00000 -0.00004 -0.00004 2.01775 A27 2.08429 -0.00000 0.00000 0.00001 0.00001 2.08430 A28 2.12576 -0.00000 0.00000 -0.00003 -0.00003 2.12573 A29 2.12371 -0.00000 0.00000 -0.00000 -0.00000 2.12371 A30 2.03370 0.00000 0.00000 0.00003 0.00003 2.03373 D1 -0.94199 -0.00000 0.00000 -0.00071 -0.00071 -0.94270 D2 2.20893 -0.00000 0.00000 -0.00079 -0.00079 2.20814 D3 1.19261 0.00000 0.00000 -0.00072 -0.00072 1.19189 D4 -1.93966 0.00000 0.00000 -0.00079 -0.00079 -1.94045 D5 -3.06757 -0.00000 0.00000 -0.00072 -0.00072 -3.06829 D6 0.08335 -0.00000 0.00000 -0.00080 -0.00080 0.08256 D7 2.12732 -0.00000 0.00000 0.00005 0.00005 2.12736 D8 -1.00663 -0.00000 0.00000 0.00007 0.00007 -1.00656 D9 -0.01580 0.00000 0.00000 0.00008 0.00008 -0.01572 D10 3.13344 0.00000 0.00000 0.00011 0.00011 3.13355 D11 -2.03816 -0.00000 0.00000 0.00005 0.00005 -2.03812 D12 1.11107 0.00000 0.00000 0.00007 0.00007 1.11115 D13 -3.12605 -0.00000 0.00000 -0.00006 -0.00006 -3.12612 D14 0.02250 -0.00000 0.00000 -0.00008 -0.00008 0.02243 D15 0.00645 0.00000 0.00000 0.00001 0.00001 0.00646 D16 -3.12818 -0.00000 0.00000 -0.00000 -0.00000 -3.12819 D17 3.12675 0.00000 0.00000 0.00007 0.00007 3.12682 D18 -0.01251 0.00000 0.00000 0.00009 0.00009 -0.01242 D19 -0.00571 -0.00000 0.00000 -0.00001 -0.00001 -0.00572 D20 3.13821 0.00000 0.00000 0.00001 0.00001 3.13822 D21 -0.00349 -0.00000 0.00000 -0.00003 -0.00003 -0.00353 D22 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D23 3.13109 -0.00000 0.00000 -0.00002 -0.00002 3.13107 D24 -0.00856 0.00000 0.00000 0.00001 0.00001 -0.00854 D25 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00029 D26 -3.13979 0.00000 0.00000 0.00002 0.00002 -3.13978 D27 3.13930 0.00000 0.00000 0.00002 0.00002 3.13931 D28 -0.00015 -0.00000 0.00000 -0.00002 -0.00002 -0.00017 D29 0.00108 -0.00000 0.00000 -0.00005 -0.00005 0.00103 D30 -3.13843 -0.00000 0.00000 -0.00004 -0.00004 -3.13846 D31 3.14053 -0.00000 0.00000 -0.00002 -0.00002 3.14051 D32 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D33 0.00201 0.00000 0.00000 0.00003 0.00003 0.00204 D34 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D35 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D36 -0.00240 -0.00000 0.00000 -0.00001 -0.00001 -0.00241 D37 3.13764 0.00000 0.00000 0.00007 0.00007 3.13770 D38 0.00258 0.00000 0.00000 0.00006 0.00006 0.00263 D39 -0.01187 0.00000 0.00000 0.00004 0.00004 -0.01183 D40 3.13626 0.00000 0.00000 0.00003 0.00003 3.13628 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.792811D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5223 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3996 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0873 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3949 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0871 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0881 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3336 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0906 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.4683 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.8816 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.5475 -DE/DX = 0.0 ! ! A4 A(13,1,18) 108.9987 -DE/DX = 0.0 ! ! A5 A(13,1,19) 109.3545 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.3435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5889 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.9699 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.4391 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8147 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.2413 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.9428 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.208 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7487 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0432 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5083 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2327 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2589 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0834 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1528 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7636 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9455 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3907 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6636 -DE/DX = 0.0 ! ! A25 A(1,13,14) 124.9663 -DE/DX = 0.0 ! ! A26 A(1,13,17) 115.611 -DE/DX = 0.0 ! ! A27 A(14,13,17) 119.4213 -DE/DX = 0.0 ! ! A28 A(13,14,15) 121.797 -DE/DX = 0.0 ! ! A29 A(13,14,16) 121.6796 -DE/DX = 0.0 ! ! A30 A(15,14,16) 116.5224 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -53.9719 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 126.5624 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 68.3314 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) -111.1343 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -175.7586 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 4.7757 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 121.8862 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -57.6757 -DE/DX = 0.0 ! ! D9 D(18,1,13,14) -0.9054 -DE/DX = 0.0 ! ! D10 D(18,1,13,17) 179.5326 -DE/DX = 0.0 ! ! D11 D(19,1,13,14) -116.7782 -DE/DX = 0.0 ! ! D12 D(19,1,13,17) 63.6598 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.1095 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 1.2893 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.3695 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -179.2317 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.1496 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -0.7169 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.3273 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.8062 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.2002 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 179.9114 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 179.3983 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.4902 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0198 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -179.897 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.8684 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.0088 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.062 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -179.8187 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.9391 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0585 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.1152 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 179.9814 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.9964 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -0.1375 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) 179.7733 -DE/DX = 0.0 ! ! D38 D(1,13,14,16) 0.1477 -DE/DX = 0.0 ! ! D39 D(17,13,14,15) -0.6801 -DE/DX = 0.0 ! ! D40 D(17,13,14,16) 179.6942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.529547D-01 0.134597D+00 0.448969D+00 x -0.484771D-01 -0.123216D+00 -0.411006D+00 y -0.159339D-01 -0.404998D-01 -0.135093D+00 z -0.141522D-01 -0.359713D-01 -0.119987D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.885013D+02 0.131145D+02 0.145919D+02 aniso 0.689647D+02 0.102195D+02 0.113707D+02 xx 0.924394D+02 0.136981D+02 0.152412D+02 yx 0.105441D+02 0.156248D+01 0.173849D+01 yy 0.520779D+02 0.771715D+01 0.858649D+01 zx -0.118420D+02 -0.175481D+01 -0.195249D+01 zy -0.116291D+02 -0.172326D+01 -0.191738D+01 zz 0.120986D+03 0.179283D+02 0.199480D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.39313034 -0.42716019 0.69836246 6 -2.83450543 0.61705343 -0.40826984 6 -3.04089670 1.09589194 -3.00605945 6 -5.26096317 2.08502670 -4.02412043 6 -7.32248956 2.60700105 -2.45959641 6 -7.14302445 2.13057959 0.12678543 6 -4.91500079 1.14132334 1.13832722 1 -4.78892313 0.77520166 3.15767358 1 -8.73691807 2.52410621 1.36154563 1 -9.05427739 3.37498385 -3.25273223 1 -5.38428555 2.44620371 -6.04273751 1 -1.44797193 0.67537390 -4.23383031 6 0.49921576 -2.81670462 -0.57411178 6 2.73869155 -3.10761970 -1.69273367 1 3.28504866 -4.87928477 -2.57606952 1 4.11950646 -1.58445313 -1.75815043 1 -0.83584574 -4.38678469 -0.55765647 1 1.10634278 1.00407958 0.57650543 1 -0.68835858 -0.79355999 2.72136065 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.529547D-01 0.134597D+00 0.448969D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.529547D-01 0.134597D+00 0.448969D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.885013D+02 0.131145D+02 0.145919D+02 aniso 0.689647D+02 0.102195D+02 0.113707D+02 xx 0.115619D+03 0.171330D+02 0.190630D+02 yx -0.277991D+02 -0.411940D+01 -0.458345D+01 yy 0.609167D+02 0.902692D+01 0.100438D+02 zx -0.736314D+01 -0.109110D+01 -0.121402D+01 zy -0.318237D+01 -0.471579D+00 -0.524702D+00 zz 0.889682D+02 0.131837D+02 0.146689D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C9H10 allylbenzene\\0,1\C,-0.4579036398,0.1439146807,0.0236647617\C ,-0.239274126,0.0878409801,1.5291165693\C,1.0372652063,0.2899329751,2. 0727311828\C,1.2463177241,0.2213647023,3.4496778432\C,0.178963395,-0.0 471088334,4.3102003112\C,-1.0965976101,-0.2454749241,3.7816277844\C,-1 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IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 19 minutes 30.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:25:44 2020.