Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557160/Gau-5538.inp" -scrdir="/scratch/webmo-13362/557160/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5539. 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-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene opening ------------------------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 H 8 B10 6 A9 1 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51761 B2 1.3421 B3 1.46455 B4 1.3421 B5 1.551 B6 1.10667 B7 1.53694 B8 1.09458 B9 1.09712 B10 1.0965 B11 1.08891 B12 1.08773 B13 1.08773 B14 1.08891 B15 1.53694 B16 1.09458 B17 1.09712 B18 1.0965 B19 1.10667 A1 121.64162 A2 120.34488 A3 120.34488 A4 111.36702 A5 107.25499 A6 112.46598 A7 111.99573 A8 110.8165 A9 110.73044 A10 117.63786 A11 118.84555 A12 118.84555 A13 120.60236 A14 111.09794 A15 111.99573 A16 110.8165 A17 110.73044 A18 106.75154 D1 -2.0815 D2 -13.37658 D3 29.54558 D4 75.69235 D5 -166.22384 D6 -60.89771 D7 59.80163 D8 179.19133 D9 -154.38492 D10 167.7676 D11 167.7676 D12 -178.03584 D13 155.75722 D14 173.50133 D15 -65.79934 D16 53.59036 D17 -87.22329 The following ModRedundant input section has been read: B 1 6 S 20 0.0500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5176 estimate D2E/DX2 ! ! R2 R(1,6) 1.551 Scan ! ! R3 R(1,16) 1.5369 estimate D2E/DX2 ! ! R4 R(1,20) 1.1067 estimate D2E/DX2 ! ! R5 R(2,3) 1.3421 estimate D2E/DX2 ! ! R6 R(2,15) 1.0889 estimate D2E/DX2 ! ! R7 R(3,4) 1.4645 estimate D2E/DX2 ! ! R8 R(3,14) 1.0877 estimate D2E/DX2 ! ! R9 R(4,5) 1.3421 estimate D2E/DX2 ! ! R10 R(4,13) 1.0877 estimate D2E/DX2 ! ! R11 R(5,6) 1.5176 estimate D2E/DX2 ! ! R12 R(5,12) 1.0889 estimate D2E/DX2 ! ! R13 R(6,7) 1.1067 estimate D2E/DX2 ! ! R14 R(6,8) 1.5369 estimate D2E/DX2 ! ! R15 R(8,9) 1.0946 estimate D2E/DX2 ! ! R16 R(8,10) 1.0971 estimate D2E/DX2 ! ! R17 R(8,11) 1.0965 estimate D2E/DX2 ! ! R18 R(16,17) 1.0946 estimate D2E/DX2 ! ! R19 R(16,18) 1.0971 estimate D2E/DX2 ! ! R20 R(16,19) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.0979 estimate D2E/DX2 ! ! A2 A(2,1,20) 106.7515 estimate D2E/DX2 ! ! A3 A(16,1,20) 107.5841 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6416 estimate D2E/DX2 ! ! A5 A(1,2,15) 117.6379 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.6024 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3449 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.7995 estimate D2E/DX2 ! ! A9 A(4,3,14) 118.8455 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.3449 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.8455 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.7995 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.639 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.605 estimate D2E/DX2 ! ! A15 A(6,5,12) 117.6379 estimate D2E/DX2 ! ! A16 A(5,6,7) 106.7502 estimate D2E/DX2 ! ! A17 A(5,6,8) 111.0962 estimate D2E/DX2 ! ! A18 A(7,6,8) 107.5841 estimate D2E/DX2 ! ! A19 A(6,8,9) 111.9957 estimate D2E/DX2 ! ! A20 A(6,8,10) 110.8165 estimate D2E/DX2 ! ! A21 A(6,8,11) 110.7304 estimate D2E/DX2 ! ! A22 A(9,8,10) 108.0213 estimate D2E/DX2 ! ! A23 A(9,8,11) 107.4484 estimate D2E/DX2 ! ! A24 A(10,8,11) 107.6512 estimate D2E/DX2 ! ! A25 A(1,16,17) 111.9957 estimate D2E/DX2 ! ! A26 A(1,16,18) 110.8165 estimate D2E/DX2 ! ! A27 A(1,16,19) 110.7304 estimate D2E/DX2 ! ! A28 A(17,16,18) 108.0213 estimate D2E/DX2 ! ! A29 A(17,16,19) 107.4484 estimate D2E/DX2 ! ! A30 A(18,16,19) 107.6512 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 155.7572 estimate D2E/DX2 ! ! D2 D(16,1,2,15) -28.1733 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -87.2233 estimate D2E/DX2 ! ! D4 D(20,1,2,15) 88.8462 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 173.5013 estimate D2E/DX2 ! ! D6 D(2,1,16,18) -65.7993 estimate D2E/DX2 ! ! D7 D(2,1,16,19) 53.5904 estimate D2E/DX2 ! ! D8 D(20,1,16,17) 56.9918 estimate D2E/DX2 ! ! D9 D(20,1,16,18) 177.6911 estimate D2E/DX2 ! ! D10 D(20,1,16,19) -62.9192 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -2.0815 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 176.7517 estimate D2E/DX2 ! ! D13 D(15,2,3,4) -178.0358 estimate D2E/DX2 ! ! D14 D(15,2,3,14) 0.7974 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -13.3766 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 167.7676 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 167.7676 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -11.0882 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -2.0798 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -178.0349 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 176.7534 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.7983 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -87.225 estimate D2E/DX2 ! ! D24 D(4,5,6,8) 155.7572 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 88.8454 estimate D2E/DX2 ! ! D26 D(12,5,6,8) -28.1724 estimate D2E/DX2 ! ! D27 D(5,6,8,9) 173.4988 estimate D2E/DX2 ! ! D28 D(5,6,8,10) -65.8019 estimate D2E/DX2 ! ! D29 D(5,6,8,11) 53.5878 estimate D2E/DX2 ! ! D30 D(7,6,8,9) 56.9918 estimate D2E/DX2 ! ! D31 D(7,6,8,10) 177.6911 estimate D2E/DX2 ! ! D32 D(7,6,8,11) -62.9192 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 optimizations in scan= 21 Number of steps in this run= 92 maximum allowed number of steps= 120. 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 1.517610 3 6 0 1.142595 0.000000 2.221684 4 6 0 2.435115 -0.045906 1.534525 5 6 0 2.498964 -0.355617 0.230207 6 6 0 1.256570 -0.712253 -0.565093 7 1 0 1.100313 -1.800842 -0.441464 8 6 0 1.461943 -0.439895 -2.063701 9 1 0 0.619604 -0.797110 -2.664504 10 1 0 1.581710 0.634305 -2.251926 11 1 0 2.364150 -0.944208 -2.429772 12 1 0 3.460027 -0.422143 -0.277393 13 1 0 3.339594 0.156467 2.103838 14 1 0 1.127396 0.052941 3.308018 15 1 0 -0.962394 0.066124 2.022736 16 6 0 -1.307462 -0.588770 -0.553242 17 1 0 -1.372405 -0.492039 -1.641602 18 1 0 -1.393048 -1.653157 -0.301379 19 1 0 -2.176309 -0.074880 -0.125061 20 1 0 0.051336 1.058466 -0.318968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517610 0.000000 3 C 2.498279 1.342104 0.000000 4 C 2.878656 2.435606 1.464549 0.000000 5 C 2.534616 2.833494 2.435606 1.342104 0.000000 6 C 1.551000 2.534546 2.878614 2.498276 1.517641 7 H 2.156064 2.879530 3.215148 2.960748 2.120387 8 C 2.567030 3.893144 4.319723 3.748269 2.518835 9 H 2.849364 4.302252 4.978326 4.635972 3.479406 10 H 2.824061 4.136853 4.539641 3.940583 2.825294 11 H 3.519166 4.697080 4.900997 4.065420 2.727656 12 H 3.496704 3.920718 3.434251 2.115430 1.088911 13 H 3.950128 3.394265 2.205715 1.087730 2.116455 14 H 3.495255 2.116455 1.087730 2.205715 3.394265 15 H 2.240989 1.088911 2.115403 3.434234 3.920717 16 C 1.536939 2.518836 3.748285 4.319763 3.893203 17 H 2.195553 3.479399 4.635979 4.978356 4.302299 18 H 2.182737 2.825285 3.940591 4.539673 4.136901 19 H 2.181185 2.727691 4.065457 4.901051 4.697149 20 H 1.106674 2.120378 2.960761 3.215194 2.879601 6 7 8 9 10 6 C 0.000000 7 H 1.106674 0.000000 8 C 1.536939 2.148163 0.000000 9 H 2.195553 2.486055 1.094579 0.000000 10 H 2.182737 3.072370 1.097123 1.773364 0.000000 11 H 2.181185 2.506886 1.096503 1.766403 1.770747 12 H 2.241017 2.737879 2.680214 3.729196 2.922830 13 H 3.495262 3.914589 4.609729 5.571781 4.721352 14 H 3.950088 4.182805 5.404643 6.054045 5.608686 15 H 3.496645 3.716531 4.778329 5.021763 5.006798 16 C 2.567030 2.697960 3.158045 2.866080 3.567738 17 H 2.849364 3.044279 2.866080 2.259977 3.219929 18 H 2.824061 2.501656 3.567738 3.219929 4.229221 19 H 3.519166 3.716895 4.138651 3.845454 4.375980 20 H 2.156064 3.048115 2.697960 3.044279 2.501656 11 12 13 14 15 11 H 0.000000 12 H 2.471080 0.000000 13 H 4.766194 2.453479 0.000000 14 H 5.953663 4.303724 2.520831 0.000000 15 H 5.649026 5.008673 4.303701 2.453435 0.000000 16 C 4.138651 4.778368 5.404682 4.609734 2.680227 17 H 3.845454 5.021787 6.054075 5.571781 3.729212 18 H 4.375980 5.006826 5.608718 4.721351 2.922824 19 H 5.165578 5.649078 5.953714 4.766218 2.471134 20 H 3.716895 3.716598 4.182850 3.914589 2.737876 16 17 18 19 20 16 C 0.000000 17 H 1.094579 0.000000 18 H 1.097123 1.773364 0.000000 19 H 1.096503 1.766403 1.770747 0.000000 20 H 2.148163 2.486055 3.072370 2.506886 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7941085 2.1277427 1.2734314 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5136257073 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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 Symmetry not 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) = -312.046842122 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.18988 -10.18969 -10.17935 -10.17927 -10.17848 Alpha occ. eigenvalues -- -10.17824 -10.17405 -10.17405 -0.83909 -0.76506 Alpha occ. eigenvalues -- -0.75232 -0.69219 -0.64772 -0.57880 -0.57829 Alpha occ. eigenvalues -- -0.49562 -0.48758 -0.44875 -0.42977 -0.41823 Alpha occ. eigenvalues -- -0.40927 -0.37777 -0.37159 -0.36737 -0.36529 Alpha occ. eigenvalues -- -0.33575 -0.31438 -0.30485 -0.29833 -0.20549 Alpha virt. eigenvalues -- -0.01876 0.08010 0.10050 0.12181 0.12971 Alpha virt. eigenvalues -- 0.13144 0.15298 0.15381 0.17501 0.18027 Alpha virt. eigenvalues -- 0.18364 0.18594 0.19487 0.22472 0.24107 Alpha virt. eigenvalues -- 0.25900 0.25916 0.27619 0.30262 0.34576 Alpha virt. eigenvalues -- 0.40839 0.48387 0.48545 0.52076 0.52295 Alpha virt. eigenvalues -- 0.54500 0.55497 0.58656 0.59404 0.59723 Alpha virt. eigenvalues -- 0.62540 0.63200 0.63746 0.67948 0.69523 Alpha virt. eigenvalues -- 0.69748 0.70040 0.75373 0.76878 0.81053 Alpha virt. eigenvalues -- 0.81260 0.81947 0.84939 0.85987 0.88986 Alpha virt. eigenvalues -- 0.89356 0.90244 0.90973 0.91038 0.93737 Alpha virt. eigenvalues -- 0.95507 0.96834 0.97507 0.98898 1.01831 Alpha virt. eigenvalues -- 1.02848 1.07844 1.08237 1.14336 1.17948 Alpha virt. eigenvalues -- 1.24245 1.26414 1.37048 1.37360 1.43397 Alpha virt. eigenvalues -- 1.44587 1.50702 1.52364 1.59049 1.64785 Alpha virt. eigenvalues -- 1.68563 1.71745 1.78809 1.83807 1.87189 Alpha virt. eigenvalues -- 1.89658 1.91500 1.95376 1.96619 1.98450 Alpha virt. eigenvalues -- 1.99996 2.02891 2.05285 2.05620 2.08699 Alpha virt. eigenvalues -- 2.09347 2.17208 2.19094 2.23932 2.24798 Alpha virt. eigenvalues -- 2.29575 2.29851 2.38757 2.40268 2.44262 Alpha virt. eigenvalues -- 2.52436 2.53841 2.58277 2.59045 2.64185 Alpha virt. eigenvalues -- 2.65031 2.76257 2.77242 2.84894 2.97557 Alpha virt. eigenvalues -- 3.22454 4.11138 4.16662 4.17182 4.25718 Alpha virt. eigenvalues -- 4.29212 4.43435 4.47922 4.71240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936463 0.377236 -0.033352 -0.025065 -0.028387 0.394387 2 C 0.377236 4.953527 0.656964 -0.035791 -0.035306 -0.028387 3 C -0.033352 0.656964 4.853302 0.431883 -0.035793 -0.025063 4 C -0.025065 -0.035791 0.431883 4.853313 0.656962 -0.033346 5 C -0.028387 -0.035306 -0.035793 0.656962 4.953526 0.377243 6 C 0.394387 -0.028387 -0.025063 -0.033346 0.377243 4.936473 7 H -0.045428 0.001913 0.003780 -0.006740 -0.047991 0.358064 8 C -0.042423 0.003669 0.000960 0.002781 -0.038009 0.355181 9 H -0.004483 0.000115 -0.000030 -0.000098 0.004074 -0.028373 10 H -0.006107 -0.000052 0.000009 0.000200 -0.002160 -0.036142 11 H 0.004339 -0.000117 -0.000019 0.000186 -0.004777 -0.029065 12 H 0.003653 0.000352 0.005167 -0.037767 0.356837 -0.053758 13 H 0.000052 0.005594 -0.047751 0.358728 -0.045409 0.005789 14 H 0.005789 -0.045408 0.358729 -0.047752 0.005594 0.000052 15 H -0.053761 0.356836 -0.037769 0.005167 0.000352 0.003653 16 C 0.355189 -0.038009 0.002781 0.000960 0.003668 -0.042423 17 H -0.028372 0.004074 -0.000098 -0.000030 0.000115 -0.004484 18 H -0.036141 -0.002160 0.000200 0.000009 -0.000052 -0.006107 19 H -0.029065 -0.004776 0.000186 -0.000019 -0.000117 0.004340 20 H 0.358067 -0.047992 -0.006739 0.003780 0.001914 -0.045428 7 8 9 10 11 12 1 C -0.045428 -0.042423 -0.004483 -0.006107 0.004339 0.003653 2 C 0.001913 0.003669 0.000115 -0.000052 -0.000117 0.000352 3 C 0.003780 0.000960 -0.000030 0.000009 -0.000019 0.005167 4 C -0.006740 0.002781 -0.000098 0.000200 0.000186 -0.037767 5 C -0.047991 -0.038009 0.004074 -0.002160 -0.004777 0.356837 6 C 0.358064 0.355181 -0.028373 -0.036142 -0.029065 -0.053758 7 H 0.639119 -0.046639 -0.002992 0.005966 -0.002677 0.002273 8 C -0.046639 5.135345 0.367962 0.371379 0.367764 -0.004757 9 H -0.002992 0.367962 0.572805 -0.030263 -0.030525 -0.000017 10 H 0.005966 0.371379 -0.030263 0.573816 -0.030958 0.000440 11 H -0.002677 0.367764 -0.030525 -0.030958 0.578490 0.004837 12 H 0.002273 -0.004757 -0.000017 0.000440 0.004837 0.610097 13 H -0.000194 -0.000147 0.000003 -0.000010 -0.000005 -0.007939 14 H 0.000007 0.000005 -0.000000 0.000000 -0.000000 -0.000174 15 H -0.000001 -0.000138 0.000001 -0.000002 0.000003 0.000016 16 C -0.009694 -0.002828 0.001014 -0.000299 0.000013 -0.000138 17 H 0.000339 0.001014 0.004105 0.000326 -0.000101 0.000001 18 H 0.007959 -0.000299 0.000326 0.000071 -0.000020 -0.000002 19 H 0.000005 0.000013 -0.000101 -0.000020 0.000002 0.000003 20 H 0.008001 -0.009694 0.000339 0.007959 0.000005 -0.000001 13 14 15 16 17 18 1 C 0.000052 0.005789 -0.053761 0.355189 -0.028372 -0.036141 2 C 0.005594 -0.045408 0.356836 -0.038009 0.004074 -0.002160 3 C -0.047751 0.358729 -0.037769 0.002781 -0.000098 0.000200 4 C 0.358728 -0.047752 0.005167 0.000960 -0.000030 0.000009 5 C -0.045409 0.005594 0.000352 0.003668 0.000115 -0.000052 6 C 0.005789 0.000052 0.003653 -0.042423 -0.004484 -0.006107 7 H -0.000194 0.000007 -0.000001 -0.009694 0.000339 0.007959 8 C -0.000147 0.000005 -0.000138 -0.002828 0.001014 -0.000299 9 H 0.000003 -0.000000 0.000001 0.001014 0.004105 0.000326 10 H -0.000010 0.000000 -0.000002 -0.000299 0.000326 0.000071 11 H -0.000005 -0.000000 0.000003 0.000013 -0.000101 -0.000020 12 H -0.007939 -0.000174 0.000016 -0.000138 0.000001 -0.000002 13 H 0.613210 -0.004718 -0.000174 0.000005 -0.000000 0.000000 14 H -0.004718 0.613209 -0.007940 -0.000147 0.000003 -0.000010 15 H -0.000174 -0.007940 0.610110 -0.004757 -0.000017 0.000440 16 C 0.000005 -0.000147 -0.004757 5.135337 0.367963 0.371377 17 H -0.000000 0.000003 -0.000017 0.367963 0.572802 -0.030262 18 H 0.000000 -0.000010 0.000440 0.371377 -0.030262 0.573815 19 H -0.000000 -0.000005 0.004836 0.367764 -0.030525 -0.030959 20 H 0.000007 -0.000194 0.002272 -0.046640 -0.002992 0.005966 19 20 1 C -0.029065 0.358067 2 C -0.004776 -0.047992 3 C 0.000186 -0.006739 4 C -0.000019 0.003780 5 C -0.000117 0.001914 6 C 0.004340 -0.045428 7 H 0.000005 0.008001 8 C 0.000013 -0.009694 9 H -0.000101 0.000339 10 H -0.000020 0.007959 11 H 0.000002 0.000005 12 H 0.000003 -0.000001 13 H -0.000000 0.000007 14 H -0.000005 -0.000194 15 H 0.004836 0.002272 16 C 0.367764 -0.046640 17 H -0.030525 -0.002992 18 H -0.030959 0.005966 19 H 0.578490 -0.002677 20 H -0.002677 0.639118 Mulliken charges: 1 1 C -0.102593 2 C -0.122281 3 C -0.127345 4 C -0.127359 5 C -0.122284 6 C -0.102607 7 H 0.134928 8 C -0.461140 9 H 0.146138 10 H 0.145848 11 H 0.142626 12 H 0.120876 13 H 0.122958 14 H 0.122959 15 H 0.120869 16 C -0.461136 17 H 0.146139 18 H 0.145848 19 H 0.142627 20 H 0.134927 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032335 2 C -0.001412 3 C -0.004386 4 C -0.004401 5 C -0.001408 6 C 0.032321 8 C -0.026527 16 C -0.026521 Electronic spatial extent (au): = 1186.6910 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1467 Y= -0.0421 Z= -0.2731 Tot= 0.3129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2652 YY= -51.6173 ZZ= -48.3740 XY= -0.2372 XZ= -0.3387 YZ= 0.7289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1536 YY= -2.1984 ZZ= 1.0448 XY= -0.2372 XZ= -0.3387 YZ= 0.7289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -123.4584 YYY= 42.4151 ZZZ= -19.4317 XYY= -46.8585 XXY= 14.4353 XXZ= -6.9745 XZZ= -41.0729 YZZ= 15.3669 YYZ= -13.2030 XYZ= 1.6951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.2466 YYYY= -131.3263 ZZZZ= -656.2670 XXXY= 27.2871 XXXZ= -52.9241 YYYX= 31.7137 YYYZ= -36.0417 ZZZX= -39.9130 ZZZY= -31.4179 XXYY= -168.4295 XXZZ= -238.3921 YYZZ= -143.2239 XXYZ= -5.5398 YYXZ= -24.5193 ZZXY= 12.2474 N-N= 3.655136257073D+02 E-N=-1.452322193939D+03 KE= 3.089125630301D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028738 0.000009321 0.000044198 2 6 0.000002879 0.000004631 -0.000056160 3 6 -0.000052942 -0.000018861 0.000049301 4 6 0.000072306 0.000018924 -0.000009874 5 6 -0.000064406 -0.000011890 -0.000018717 6 6 0.000073407 0.000000015 -0.000011560 7 1 -0.000006059 -0.000005140 -0.000000682 8 6 -0.000019550 0.000002214 0.000003737 9 1 -0.000023316 -0.000005165 -0.000001208 10 1 0.000002848 0.000005159 -0.000001952 11 1 0.000001624 -0.000001266 0.000001685 12 1 0.000008275 0.000007445 0.000005666 13 1 0.000001227 -0.000023224 0.000006796 14 1 0.000001887 0.000022648 -0.000001643 15 1 0.000000977 -0.000004400 0.000008221 16 6 0.000016595 -0.000004957 -0.000010187 17 1 0.000008080 0.000006173 -0.000007323 18 1 -0.000000365 -0.000008332 0.000000304 19 1 -0.000001704 0.000001548 0.000003044 20 1 0.000006974 0.000005155 -0.000003645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073407 RMS 0.000022602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109020 RMS 0.000020514 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00277 0.00533 0.00533 0.01517 Eigenvalues --- 0.01737 0.01897 0.02061 0.02236 0.02855 Eigenvalues --- 0.03238 0.03238 0.03492 0.06835 0.06835 Eigenvalues --- 0.07000 0.07000 0.11189 0.11189 0.15979 Eigenvalues --- 0.15979 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22004 0.22006 0.23700 0.23700 0.28792 Eigenvalues --- 0.28792 0.30522 0.30596 0.32955 0.32955 Eigenvalues --- 0.34002 0.34002 0.34072 0.34072 0.34289 Eigenvalues --- 0.34289 0.34939 0.34939 0.35076 0.35076 Eigenvalues --- 0.36051 0.56241 0.567361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.55348796D-07 EMin= 2.77308970D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00200355 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 -0.00003 0.00000 -0.00010 -0.00010 2.86777 R2 2.93097 -0.00002 0.00000 0.00000 0.00000 2.93097 R3 2.90439 -0.00001 0.00000 -0.00004 -0.00004 2.90436 R4 2.09131 0.00001 0.00000 0.00002 0.00002 2.09133 R5 2.53621 0.00002 0.00000 0.00002 0.00002 2.53623 R6 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 R7 2.76760 0.00007 0.00000 0.00017 0.00017 2.76777 R8 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R9 2.53621 0.00003 0.00000 0.00005 0.00005 2.53626 R10 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R11 2.86793 -0.00002 0.00000 -0.00007 -0.00007 2.86786 R12 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 R13 2.09131 0.00001 0.00000 0.00002 0.00002 2.09133 R14 2.90439 -0.00001 0.00000 -0.00003 -0.00003 2.90437 R15 2.06845 0.00002 0.00000 0.00006 0.00006 2.06851 R16 2.07326 0.00001 0.00000 0.00002 0.00002 2.07328 R17 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 R18 2.06845 0.00001 0.00000 0.00002 0.00002 2.06847 R19 2.07326 0.00001 0.00000 0.00003 0.00003 2.07329 R20 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 A1 1.93902 0.00006 0.00000 0.00034 0.00034 1.93936 A2 1.86317 -0.00002 0.00000 0.00009 0.00009 1.86326 A3 1.87770 -0.00000 0.00000 0.00019 0.00019 1.87788 A4 2.12305 -0.00002 0.00000 -0.00014 -0.00014 2.12290 A5 2.05317 0.00002 0.00000 0.00011 0.00011 2.05328 A6 2.10491 0.00000 0.00000 0.00002 0.00002 2.10493 A7 2.10041 -0.00002 0.00000 -0.00021 -0.00021 2.10020 A8 2.10835 0.00001 0.00000 0.00011 0.00011 2.10846 A9 2.07425 0.00001 0.00000 0.00010 0.00010 2.07434 A10 2.10041 -0.00002 0.00000 -0.00019 -0.00019 2.10023 A11 2.07425 0.00001 0.00000 0.00008 0.00008 2.07433 A12 2.10835 0.00001 0.00000 0.00010 0.00010 2.10845 A13 2.12300 0.00000 0.00000 -0.00007 -0.00007 2.12293 A14 2.10495 -0.00001 0.00000 -0.00004 -0.00004 2.10491 A15 2.05317 0.00001 0.00000 0.00009 0.00009 2.05326 A16 1.86314 -0.00002 0.00000 0.00014 0.00014 1.86328 A17 1.93899 0.00011 0.00000 0.00054 0.00054 1.93953 A18 1.87770 -0.00002 0.00000 0.00011 0.00011 1.87781 A19 1.95469 -0.00002 0.00000 -0.00012 -0.00012 1.95458 A20 1.93411 0.00001 0.00000 0.00003 0.00003 1.93415 A21 1.93261 -0.00000 0.00000 0.00001 0.00001 1.93262 A22 1.88533 0.00000 0.00000 0.00001 0.00001 1.88534 A23 1.87533 0.00001 0.00000 0.00005 0.00005 1.87538 A24 1.87887 -0.00000 0.00000 0.00002 0.00002 1.87888 A25 1.95469 -0.00001 0.00000 -0.00010 -0.00010 1.95460 A26 1.93411 0.00000 0.00000 0.00002 0.00002 1.93413 A27 1.93261 0.00000 0.00000 0.00001 0.00001 1.93263 A28 1.88533 0.00000 0.00000 0.00002 0.00002 1.88534 A29 1.87533 0.00001 0.00000 0.00003 0.00003 1.87536 A30 1.87887 0.00000 0.00000 0.00002 0.00002 1.87889 D1 2.71848 -0.00002 0.00000 -0.00175 -0.00175 2.71672 D2 -0.49172 -0.00002 0.00000 -0.00196 -0.00196 -0.49368 D3 -1.52233 0.00000 0.00000 -0.00130 -0.00130 -1.52363 D4 1.55066 -0.00000 0.00000 -0.00150 -0.00150 1.54915 D5 3.02817 0.00001 0.00000 -0.00024 -0.00024 3.02793 D6 -1.14842 0.00000 0.00000 -0.00027 -0.00027 -1.14869 D7 0.93533 0.00001 0.00000 -0.00022 -0.00022 0.93510 D8 0.99469 -0.00001 0.00000 -0.00064 -0.00064 0.99405 D9 3.10130 -0.00001 0.00000 -0.00067 -0.00067 3.10062 D10 -1.09815 -0.00001 0.00000 -0.00063 -0.00063 -1.09877 D11 -0.03633 -0.00002 0.00000 -0.00051 -0.00051 -0.03684 D12 3.08490 -0.00003 0.00000 -0.00081 -0.00081 3.08409 D13 -3.10731 -0.00001 0.00000 -0.00030 -0.00030 -3.10761 D14 0.01392 -0.00002 0.00000 -0.00060 -0.00060 0.01332 D15 -0.23347 -0.00001 0.00000 -0.00033 -0.00033 -0.23379 D16 2.92810 -0.00001 0.00000 -0.00010 -0.00010 2.92800 D17 2.92810 -0.00000 0.00000 -0.00004 -0.00004 2.92806 D18 -0.19353 0.00000 0.00000 0.00019 0.00019 -0.19333 D19 -0.03630 -0.00002 0.00000 -0.00063 -0.00063 -0.03693 D20 -3.10730 -0.00001 0.00000 -0.00028 -0.00028 -3.10758 D21 3.08493 -0.00003 0.00000 -0.00087 -0.00087 3.08406 D22 0.01393 -0.00002 0.00000 -0.00052 -0.00052 0.01341 D23 -1.52236 0.00001 0.00000 -0.00064 -0.00064 -1.52301 D24 2.71848 -0.00001 0.00000 -0.00114 -0.00115 2.71733 D25 1.55064 0.00000 0.00000 -0.00099 -0.00099 1.54966 D26 -0.49170 -0.00002 0.00000 -0.00149 -0.00149 -0.49319 D27 3.02812 0.00001 0.00000 0.00105 0.00105 3.02917 D28 -1.14846 0.00001 0.00000 0.00101 0.00101 -1.14745 D29 0.93528 0.00001 0.00000 0.00105 0.00105 0.93633 D30 0.99469 -0.00001 0.00000 0.00052 0.00052 0.99522 D31 3.10130 -0.00001 0.00000 0.00048 0.00048 3.10178 D32 -1.09815 -0.00001 0.00000 0.00053 0.00053 -1.09762 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007212 0.001800 NO RMS Displacement 0.002006 0.001200 NO Predicted change in Energy=-1.776560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000830 0.001615 0.000002 2 6 0 0.000192 0.000844 1.517560 3 6 0 1.142601 0.000305 2.221955 4 6 0 2.435224 -0.046114 1.534833 5 6 0 2.498805 -0.356150 0.230553 6 6 0 1.256267 -0.713330 -0.564209 7 1 0 1.100610 -1.802048 -0.440875 8 6 0 1.459721 -0.440057 -2.062899 9 1 0 0.616492 -0.796877 -2.662746 10 1 0 1.579297 0.634257 -2.250651 11 1 0 2.361409 -0.944218 -2.430462 12 1 0 3.459792 -0.422837 -0.277183 13 1 0 3.339799 0.155900 2.104124 14 1 0 1.127254 0.053445 3.308277 15 1 0 -0.962339 0.067061 2.022422 16 6 0 -1.305269 -0.588874 -0.554566 17 1 0 -1.369587 -0.491277 -1.642897 18 1 0 -1.389232 -1.653639 -0.303696 19 1 0 -2.175265 -0.076805 -0.126523 20 1 0 0.051095 1.060281 -0.318505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517558 0.000000 3 C 2.498142 1.342115 0.000000 4 C 2.878238 2.435547 1.464639 0.000000 5 C 2.533974 2.833179 2.435577 1.342129 0.000000 6 C 1.551000 2.534074 2.878351 2.498218 1.517605 7 H 2.158028 2.880417 3.215727 2.961067 2.120468 8 C 2.564955 3.891568 4.319080 3.748396 2.519257 9 H 2.847254 4.300133 4.977207 4.635849 3.479730 10 H 2.820857 4.134513 4.538370 3.940229 2.825380 11 H 3.517682 4.696314 4.901286 4.066399 2.728681 12 H 3.495913 3.920389 3.434257 2.115434 1.088917 13 H 3.949663 3.394271 2.205850 1.087730 2.116538 14 H 3.495167 2.116531 1.087729 2.205856 3.394305 15 H 2.241017 1.088915 2.115429 3.434237 3.920385 16 C 1.536919 2.519067 3.748102 4.318734 3.891215 17 H 2.195473 3.479506 4.635711 4.977220 4.300294 18 H 2.182744 2.825736 3.940129 4.537707 4.133489 19 H 2.181181 2.727938 4.065652 4.900781 4.696006 20 H 1.106684 2.120408 2.961228 3.216060 2.880803 6 7 8 9 10 6 C 0.000000 7 H 1.106683 0.000000 8 C 1.536926 2.148242 0.000000 9 H 2.195484 2.486253 1.094610 0.000000 10 H 2.182756 3.072460 1.097132 1.773403 0.000000 11 H 2.181180 2.506780 1.096505 1.766465 1.770766 12 H 2.241048 2.737655 2.681299 3.730304 2.923745 13 H 3.495235 3.914657 4.610199 5.572004 4.721468 14 H 3.949777 4.183264 5.404036 6.052854 5.607438 15 H 3.495981 3.717143 4.776336 5.018954 5.004076 16 C 2.564576 2.696845 3.153155 2.860220 3.562790 17 H 2.847452 3.043822 2.860770 2.253441 3.214359 18 H 2.819701 2.498030 3.561475 3.212800 4.223418 19 H 3.517406 3.715728 4.134565 3.839901 4.371986 20 H 2.158357 3.051128 2.697805 3.043711 2.500017 11 12 13 14 15 11 H 0.000000 12 H 2.472831 0.000000 13 H 4.767596 2.453561 0.000000 14 H 5.954124 4.303848 2.521078 0.000000 15 H 5.647846 5.008336 4.303830 2.453570 0.000000 16 C 4.133979 4.776015 5.403700 4.609913 2.681178 17 H 3.840019 5.019239 6.052877 5.571809 3.729900 18 H 4.369636 5.002860 5.606760 4.721566 2.924700 19 H 5.161584 5.647682 5.953643 4.766702 2.471811 20 H 3.716979 3.717602 4.183612 3.914764 2.737421 16 17 18 19 20 16 C 0.000000 17 H 1.094590 0.000000 18 H 1.097137 1.773395 0.000000 19 H 1.096507 1.766436 1.770775 0.000000 20 H 2.148293 2.485897 3.072479 2.507290 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7979216 2.1270496 1.2741640 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5610082103 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.60D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000203 0.000347 0.000083 Rot= 1.000000 0.000051 0.000017 0.000083 Ang= 0.01 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) = -312.046838466 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243060 -0.000717961 0.000204399 2 6 -0.000074636 0.000073382 0.000000281 3 6 0.000001581 -0.000011636 0.000002066 4 6 -0.000001285 0.000005380 -0.000002523 5 6 0.000062872 -0.000093429 -0.000060451 6 6 0.000240846 0.000711453 -0.000185994 7 1 -0.000199473 0.000124656 0.000090254 8 6 0.000194922 -0.000117740 -0.000072546 9 1 0.000033808 -0.000004697 0.000008860 10 1 0.000004288 -0.000014132 0.000012158 11 1 0.000011056 0.000002475 -0.000039891 12 1 0.000023356 -0.000002369 0.000012164 13 1 -0.000002622 0.000004365 -0.000004140 14 1 0.000000609 -0.000006598 -0.000002132 15 1 -0.000002659 0.000012736 0.000018107 16 6 -0.000215772 0.000145022 0.000099340 17 1 -0.000015128 0.000011598 0.000029357 18 1 0.000006033 0.000019848 0.000009110 19 1 -0.000045389 -0.000011352 -0.000016858 20 1 0.000220652 -0.000131003 -0.000101561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717961 RMS 0.000159458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080933 RMS 0.000354955 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 1 out of 21 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 DE= 3.66D-06 DEPred=-1.78D-07 R=-2.06D+01 Trust test=-2.06D+01 RLast= 5.00D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00254 0.00277 0.00525 0.00617 0.01405 Eigenvalues --- 0.01734 0.01850 0.02061 0.02222 0.02844 Eigenvalues --- 0.02886 0.03234 0.06833 0.06836 0.06988 Eigenvalues --- 0.07000 0.11104 0.11178 0.15320 0.15951 Eigenvalues --- 0.15979 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18541 0.22000 Eigenvalues --- 0.22004 0.22037 0.23591 0.28726 0.28791 Eigenvalues --- 0.29923 0.30586 0.32904 0.32955 0.33949 Eigenvalues --- 0.34002 0.34062 0.34072 0.34170 0.34288 Eigenvalues --- 0.34917 0.34939 0.35076 0.35076 0.35186 Eigenvalues --- 0.55920 0.56705 1.367981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.77259393D-06. DidBck=T Rises=T En-DIIS coefs: 0.27231 0.72769 Iteration 1 RMS(Cart)= 0.00197064 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86777 -0.00009 0.00007 -0.00025 -0.00018 2.86759 R2 2.93097 0.00038 -0.00000 0.00000 0.00000 2.93097 R3 2.90436 0.00012 0.00003 -0.00006 -0.00003 2.90433 R4 2.09133 -0.00009 -0.00001 0.00002 0.00001 2.09134 R5 2.53623 -0.00000 -0.00002 0.00007 0.00006 2.53629 R6 2.05775 0.00001 -0.00001 0.00002 0.00001 2.05776 R7 2.76777 0.00008 -0.00012 0.00043 0.00031 2.76807 R8 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R9 2.53626 -0.00008 -0.00004 0.00012 0.00008 2.53634 R10 2.05551 -0.00000 -0.00000 0.00000 0.00000 2.05551 R11 2.86786 -0.00016 0.00005 -0.00020 -0.00015 2.86771 R12 2.05775 0.00002 -0.00001 0.00003 0.00002 2.05777 R13 2.09133 -0.00008 -0.00001 0.00002 0.00001 2.09134 R14 2.90437 0.00010 0.00002 -0.00003 -0.00002 2.90435 R15 2.06851 -0.00003 -0.00004 0.00011 0.00007 2.06858 R16 2.07328 -0.00002 -0.00001 0.00003 0.00002 2.07330 R17 2.07209 0.00002 -0.00000 0.00001 0.00001 2.07210 R18 2.06847 -0.00003 -0.00002 0.00004 0.00002 2.06850 R19 2.07329 -0.00002 -0.00002 0.00005 0.00003 2.07332 R20 2.07210 0.00002 -0.00001 0.00002 0.00001 2.07211 A1 1.93936 -0.00050 -0.00025 0.00057 0.00032 1.93968 A2 1.86326 0.00024 -0.00007 0.00024 0.00017 1.86343 A3 1.87788 0.00001 -0.00014 0.00034 0.00020 1.87809 A4 2.12290 0.00029 0.00010 0.00003 0.00013 2.12304 A5 2.05328 -0.00008 -0.00008 0.00009 0.00001 2.05329 A6 2.10493 -0.00018 -0.00002 -0.00011 -0.00012 2.10481 A7 2.10020 0.00044 0.00016 0.00012 0.00028 2.10048 A8 2.10846 -0.00020 -0.00008 -0.00005 -0.00013 2.10833 A9 2.07434 -0.00024 -0.00007 -0.00009 -0.00016 2.07419 A10 2.10023 0.00037 0.00014 0.00016 0.00029 2.10052 A11 2.07433 -0.00020 -0.00006 -0.00010 -0.00016 2.07417 A12 2.10845 -0.00016 -0.00007 -0.00006 -0.00014 2.10831 A13 2.12293 0.00014 0.00005 0.00015 0.00020 2.12313 A14 2.10491 -0.00011 0.00003 -0.00021 -0.00018 2.10473 A15 2.05326 0.00000 -0.00006 0.00006 -0.00000 2.05325 A16 1.86328 0.00022 -0.00010 0.00032 0.00022 1.86350 A17 1.93953 -0.00047 -0.00039 0.00096 0.00057 1.94010 A18 1.87781 0.00002 -0.00008 0.00020 0.00012 1.87792 A19 1.95458 0.00000 0.00008 -0.00023 -0.00014 1.95444 A20 1.93415 -0.00002 -0.00002 0.00006 0.00003 1.93418 A21 1.93262 0.00005 -0.00001 0.00003 0.00002 1.93264 A22 1.88534 0.00001 -0.00001 0.00002 0.00001 1.88535 A23 1.87538 -0.00003 -0.00004 0.00010 0.00006 1.87544 A24 1.87888 -0.00002 -0.00001 0.00003 0.00002 1.87890 A25 1.95460 0.00001 0.00007 -0.00019 -0.00012 1.95448 A26 1.93413 -0.00003 -0.00001 0.00003 0.00002 1.93415 A27 1.93263 0.00006 -0.00001 0.00005 0.00004 1.93266 A28 1.88534 0.00001 -0.00001 0.00004 0.00002 1.88537 A29 1.87536 -0.00003 -0.00002 0.00005 0.00003 1.87539 A30 1.87889 -0.00002 -0.00001 0.00003 0.00002 1.87891 D1 2.71672 0.00010 0.00128 -0.00149 -0.00021 2.71651 D2 -0.49368 0.00055 0.00143 -0.00127 0.00016 -0.49352 D3 -1.52363 -0.00002 0.00094 -0.00064 0.00030 -1.52333 D4 1.54915 0.00044 0.00110 -0.00042 0.00067 1.54983 D5 3.02793 0.00001 0.00017 -0.00049 -0.00032 3.02761 D6 -1.14869 0.00001 0.00020 -0.00056 -0.00036 -1.14905 D7 0.93510 0.00001 0.00016 -0.00046 -0.00030 0.93480 D8 0.99405 -0.00001 0.00047 -0.00129 -0.00082 0.99323 D9 3.10062 -0.00001 0.00049 -0.00135 -0.00086 3.09976 D10 -1.09877 -0.00001 0.00046 -0.00126 -0.00080 -1.09958 D11 -0.03684 0.00088 0.00037 0.00010 0.00048 -0.03637 D12 3.08409 0.00105 0.00059 -0.00048 0.00011 3.08420 D13 -3.10761 0.00041 0.00022 -0.00013 0.00009 -3.10753 D14 0.01332 0.00057 0.00043 -0.00071 -0.00028 0.01304 D15 -0.23379 0.00108 0.00024 0.00116 0.00140 -0.23239 D16 2.92800 0.00089 0.00007 0.00156 0.00163 2.92963 D17 2.92806 0.00092 0.00003 0.00173 0.00176 2.92982 D18 -0.19333 0.00072 -0.00014 0.00213 0.00199 -0.19134 D19 -0.03693 0.00084 0.00046 -0.00020 0.00026 -0.03667 D20 -3.10758 0.00036 0.00021 -0.00018 0.00003 -3.10755 D21 3.08406 0.00104 0.00063 -0.00060 0.00003 3.08409 D22 0.01341 0.00056 0.00038 -0.00059 -0.00021 0.01320 D23 -1.52301 -0.00004 0.00047 0.00037 0.00084 -1.52217 D24 2.71733 0.00006 0.00083 -0.00057 0.00026 2.71759 D25 1.54966 0.00042 0.00072 0.00034 0.00106 1.55071 D26 -0.49319 0.00052 0.00108 -0.00060 0.00048 -0.49271 D27 3.02917 0.00001 -0.00076 0.00200 0.00123 3.03041 D28 -1.14745 0.00001 -0.00073 0.00191 0.00118 -1.14627 D29 0.93633 0.00001 -0.00077 0.00200 0.00124 0.93757 D30 0.99522 -0.00001 -0.00038 0.00096 0.00058 0.99580 D31 3.10178 -0.00001 -0.00035 0.00088 0.00053 3.10230 D32 -1.09762 -0.00001 -0.00038 0.00097 0.00058 -1.09704 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.007258 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-3.886722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000099 0.000103 0.000290 2 6 0 -0.000100 0.001309 1.517754 3 6 0 1.142443 0.000911 2.221989 4 6 0 2.435274 -0.046677 1.534991 5 6 0 2.499135 -0.356322 0.230586 6 6 0 1.256790 -0.711659 -0.565151 7 1 0 1.099020 -1.800074 -0.441785 8 6 0 1.460941 -0.438670 -2.063789 9 1 0 0.616738 -0.793368 -2.663592 10 1 0 1.583137 0.635378 -2.251425 11 1 0 2.361377 -0.945009 -2.431441 12 1 0 3.460388 -0.423774 -0.276567 13 1 0 3.339891 0.153985 2.104694 14 1 0 1.127159 0.055381 3.308244 15 1 0 -0.962464 0.068480 2.022820 16 6 0 -1.306261 -0.590420 -0.553584 17 1 0 -1.370559 -0.493719 -1.642008 18 1 0 -1.390563 -1.654956 -0.301788 19 1 0 -2.176055 -0.077670 -0.125928 20 1 0 0.051307 1.058256 -0.319794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517464 0.000000 3 C 2.498178 1.342144 0.000000 4 C 2.878815 2.435908 1.464802 0.000000 5 C 2.534809 2.833881 2.435963 1.342174 0.000000 6 C 1.551000 2.535072 2.879059 2.498324 1.517526 7 H 2.154924 2.879729 3.215762 2.961018 2.120573 8 C 2.566516 3.893029 4.320019 3.748894 2.519680 9 H 2.847123 4.300658 4.977564 4.636025 3.480042 10 H 2.824855 4.137075 4.539624 3.940594 2.825403 11 H 3.518833 4.697683 4.902547 4.067560 2.729820 12 H 3.497130 3.921130 3.434531 2.115373 1.088926 13 H 3.950494 3.394606 2.205894 1.087731 2.116498 14 H 3.495122 2.116481 1.087727 2.205903 3.394672 15 H 2.240944 1.088920 2.115388 3.434511 3.921126 16 C 1.536903 2.519254 3.748283 4.319362 3.892398 17 H 2.195383 3.479555 4.635764 4.977704 4.301165 18 H 2.182754 2.826187 3.940491 4.538431 4.135170 19 H 2.181198 2.728132 4.065872 4.901425 4.697037 20 H 1.106690 2.120462 2.961286 3.216272 2.880245 6 7 8 9 10 6 C 0.000000 7 H 1.106689 0.000000 8 C 1.536917 2.148326 0.000000 9 H 2.195404 2.486459 1.094647 0.000000 10 H 2.182780 3.072555 1.097141 1.773450 0.000000 11 H 2.181193 2.506673 1.096509 1.766537 1.770787 12 H 2.240982 2.738167 2.681823 3.731063 2.923344 13 H 3.495243 3.914640 4.610634 5.572216 4.721620 14 H 3.950740 4.184044 5.405020 6.053407 5.608407 15 H 3.497327 3.716919 4.778123 5.019872 5.007058 16 C 2.565943 2.694649 3.156129 2.862036 3.568454 17 H 2.847820 3.040710 2.863271 2.254501 3.220337 18 H 2.822703 2.497735 3.565821 3.217097 4.229611 19 H 3.518420 3.713833 4.136830 3.840789 4.376951 20 H 2.155455 3.046742 2.696178 3.040002 2.501306 11 12 13 14 15 11 H 0.000000 12 H 2.474468 0.000000 13 H 4.768836 2.453309 0.000000 14 H 5.955506 4.304000 2.520802 0.000000 15 H 5.649382 5.009103 4.303984 2.453367 0.000000 16 C 4.135655 4.777598 5.404379 4.610022 2.681455 17 H 3.841121 5.020694 6.053564 5.571813 3.730090 18 H 4.372242 5.004815 5.607194 4.721918 2.925286 19 H 5.162940 5.649068 5.954410 4.766808 2.472100 20 H 3.715986 3.717542 4.184571 3.914827 2.737740 16 17 18 19 20 16 C 0.000000 17 H 1.094601 0.000000 18 H 1.097153 1.773432 0.000000 19 H 1.096514 1.766470 1.770806 0.000000 20 H 2.148437 2.485675 3.072594 2.507798 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7953702 2.1270444 1.2735272 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5159300909 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000137 -0.000287 0.000072 Rot= 1.000000 -0.000052 -0.000012 -0.000113 Ang= -0.01 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) = -312.046841446 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047554 0.000078171 -0.000141466 2 6 0.000063808 -0.000034983 -0.000012590 3 6 0.000041238 -0.000000037 -0.000049657 4 6 -0.000072694 -0.000013056 -0.000011926 5 6 -0.000010414 0.000005333 -0.000004239 6 6 -0.000119193 -0.000095793 0.000120958 7 1 0.000138985 -0.000038979 -0.000048801 8 6 0.000059268 -0.000022840 0.000019758 9 1 0.000052433 0.000004322 0.000014255 10 1 -0.000006709 -0.000005548 0.000006331 11 1 0.000003582 0.000009133 -0.000005209 12 1 0.000001649 -0.000007000 0.000000023 13 1 -0.000007013 0.000009946 -0.000005180 14 1 0.000004726 -0.000012728 -0.000002659 15 1 0.000000021 0.000014018 -0.000008580 16 6 -0.000072790 0.000072351 0.000052357 17 1 -0.000019728 0.000000900 0.000030175 18 1 0.000005780 0.000015155 0.000004023 19 1 -0.000012773 -0.000009815 -0.000009173 20 1 -0.000097729 0.000031452 0.000051603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141466 RMS 0.000048599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259060 RMS 0.000085255 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.98D-06 DEPred=-3.89D-06 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-03 DXNew= 2.5227D-01 1.4620D-02 Trust test= 7.67D-01 RLast= 4.87D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00260 0.00284 0.00546 0.00733 0.01339 Eigenvalues --- 0.01739 0.01886 0.02073 0.02277 0.02832 Eigenvalues --- 0.03226 0.05405 0.06835 0.06837 0.06999 Eigenvalues --- 0.07001 0.11167 0.11285 0.15370 0.15976 Eigenvalues --- 0.15984 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.20228 0.22000 Eigenvalues --- 0.22019 0.23423 0.28698 0.28724 0.29578 Eigenvalues --- 0.29941 0.32830 0.32953 0.33040 0.34002 Eigenvalues --- 0.34011 0.34059 0.34072 0.34281 0.34540 Eigenvalues --- 0.34924 0.34939 0.35075 0.35077 0.41933 Eigenvalues --- 0.56388 0.59332 1.405361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.55391084D-06. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31006 0.25868 0.43126 Iteration 1 RMS(Cart)= 0.00123480 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86759 0.00009 0.00016 0.00000 0.00016 2.86776 R2 2.93097 0.00020 -0.00000 0.00000 -0.00000 2.93097 R3 2.90433 0.00003 0.00004 0.00000 0.00004 2.90436 R4 2.09134 0.00001 -0.00002 0.00000 -0.00002 2.09132 R5 2.53629 -0.00001 -0.00005 0.00000 -0.00005 2.53624 R6 2.05776 -0.00000 -0.00001 0.00000 -0.00001 2.05775 R7 2.76807 -0.00018 -0.00029 0.00000 -0.00029 2.76779 R8 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 R9 2.53634 -0.00016 -0.00008 0.00000 -0.00008 2.53626 R10 2.05551 -0.00001 -0.00000 0.00000 -0.00000 2.05551 R11 2.86771 -0.00005 0.00013 0.00000 0.00013 2.86784 R12 2.05777 0.00000 -0.00002 0.00000 -0.00002 2.05775 R13 2.09134 0.00001 -0.00001 0.00000 -0.00001 2.09132 R14 2.90435 -0.00002 0.00002 0.00000 0.00002 2.90438 R15 2.06858 -0.00005 -0.00007 0.00000 -0.00007 2.06851 R16 2.07330 -0.00001 -0.00002 0.00000 -0.00002 2.07328 R17 2.07210 0.00000 -0.00001 0.00000 -0.00001 2.07209 R18 2.06850 -0.00003 -0.00002 0.00000 -0.00002 2.06847 R19 2.07332 -0.00001 -0.00003 0.00000 -0.00003 2.07329 R20 2.07211 0.00000 -0.00001 0.00000 -0.00001 2.07210 A1 1.93968 -0.00026 -0.00037 0.00000 -0.00037 1.93932 A2 1.86343 0.00003 -0.00016 0.00000 -0.00016 1.86327 A3 1.87809 -0.00001 -0.00022 0.00000 -0.00022 1.87787 A4 2.12304 0.00021 -0.00003 0.00000 -0.00003 2.12301 A5 2.05329 -0.00012 -0.00005 0.00000 -0.00005 2.05323 A6 2.10481 -0.00010 0.00007 0.00000 0.00007 2.10488 A7 2.10048 -0.00000 -0.00010 0.00000 -0.00010 2.10038 A8 2.10833 0.00000 0.00004 0.00000 0.00004 2.10837 A9 2.07419 -0.00000 0.00007 0.00000 0.00007 2.07425 A10 2.10052 -0.00012 -0.00012 0.00000 -0.00012 2.10040 A11 2.07417 0.00006 0.00008 0.00000 0.00008 2.07424 A12 2.10831 0.00006 0.00005 0.00000 0.00005 2.10836 A13 2.12313 -0.00004 -0.00011 0.00000 -0.00011 2.12302 A14 2.10473 0.00003 0.00014 0.00000 0.00014 2.10487 A15 2.05325 0.00001 -0.00004 0.00000 -0.00004 2.05322 A16 1.86350 -0.00001 -0.00021 0.00000 -0.00021 1.86329 A17 1.94010 -0.00026 -0.00063 0.00000 -0.00063 1.93948 A18 1.87792 0.00003 -0.00013 0.00000 -0.00013 1.87780 A19 1.95444 0.00002 0.00015 0.00000 0.00015 1.95458 A20 1.93418 -0.00001 -0.00004 0.00000 -0.00004 1.93414 A21 1.93264 0.00001 -0.00002 0.00000 -0.00002 1.93262 A22 1.88535 0.00000 -0.00001 0.00000 -0.00001 1.88534 A23 1.87544 -0.00001 -0.00006 0.00000 -0.00006 1.87538 A24 1.87890 -0.00000 -0.00002 0.00000 -0.00002 1.87888 A25 1.95448 0.00003 0.00013 0.00000 0.00013 1.95460 A26 1.93415 -0.00002 -0.00002 0.00000 -0.00002 1.93413 A27 1.93266 0.00002 -0.00003 0.00000 -0.00003 1.93263 A28 1.88537 0.00000 -0.00002 0.00000 -0.00002 1.88534 A29 1.87539 -0.00002 -0.00003 0.00000 -0.00003 1.87536 A30 1.87891 -0.00001 -0.00002 0.00000 -0.00002 1.87888 D1 2.71651 0.00012 0.00090 0.00000 0.00090 2.71741 D2 -0.49352 0.00004 0.00074 0.00000 0.00074 -0.49278 D3 -1.52333 -0.00001 0.00035 0.00000 0.00035 -1.52298 D4 1.54983 -0.00010 0.00019 0.00000 0.00019 1.55001 D5 3.02761 -0.00006 0.00032 0.00000 0.00032 3.02793 D6 -1.14905 -0.00006 0.00037 0.00000 0.00036 -1.14868 D7 0.93480 -0.00006 0.00030 0.00000 0.00030 0.93511 D8 0.99323 0.00006 0.00084 0.00000 0.00084 0.99407 D9 3.09976 0.00006 0.00088 0.00000 0.00088 3.10065 D10 -1.09958 0.00005 0.00082 0.00000 0.00082 -1.09875 D11 -0.03637 -0.00008 -0.00011 0.00000 -0.00011 -0.03647 D12 3.08420 -0.00014 0.00027 0.00000 0.00027 3.08447 D13 -3.10753 0.00001 0.00007 0.00000 0.00007 -3.10746 D14 0.01304 -0.00005 0.00045 0.00000 0.00045 0.01349 D15 -0.23239 -0.00016 -0.00082 0.00000 -0.00082 -0.23322 D16 2.92963 -0.00015 -0.00108 0.00000 -0.00108 2.92855 D17 2.92982 -0.00011 -0.00120 0.00000 -0.00120 2.92862 D18 -0.19134 -0.00010 -0.00146 0.00000 -0.00146 -0.19280 D19 -0.03667 -0.00014 0.00009 0.00000 0.00009 -0.03658 D20 -3.10755 -0.00006 0.00010 0.00000 0.00010 -3.10745 D21 3.08409 -0.00015 0.00036 0.00000 0.00036 3.08444 D22 0.01320 -0.00007 0.00037 0.00000 0.00037 0.01357 D23 -1.52217 -0.00006 -0.00030 0.00000 -0.00030 -1.52247 D24 2.71759 0.00005 0.00032 0.00000 0.00032 2.71791 D25 1.55071 -0.00013 -0.00030 0.00000 -0.00030 1.55041 D26 -0.49271 -0.00002 0.00031 0.00000 0.00031 -0.49240 D27 3.03041 -0.00008 -0.00130 0.00000 -0.00130 3.02910 D28 -1.14627 -0.00007 -0.00125 0.00000 -0.00125 -1.14752 D29 0.93757 -0.00008 -0.00131 0.00000 -0.00131 0.93626 D30 0.99580 0.00006 -0.00063 0.00000 -0.00063 0.99517 D31 3.10230 0.00006 -0.00057 0.00000 -0.00057 3.10173 D32 -1.09704 0.00006 -0.00063 0.00000 -0.00063 -1.09767 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.004765 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-5.050449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000245 0.000450 0.000091 2 6 0 0.000018 0.000624 1.517642 3 6 0 1.142549 0.000361 2.221849 4 6 0 2.435193 -0.046199 1.534749 5 6 0 2.498976 -0.355973 0.230414 6 6 0 1.256560 -0.712347 -0.564883 7 1 0 1.099989 -1.800916 -0.441412 8 6 0 1.461058 -0.439557 -2.063521 9 1 0 0.617910 -0.795889 -2.663768 10 1 0 1.581529 0.634626 -2.251441 11 1 0 2.362582 -0.944459 -2.430469 12 1 0 3.460079 -0.422827 -0.277083 13 1 0 3.339740 0.155551 2.104178 14 1 0 1.127286 0.053828 3.308155 15 1 0 -0.962401 0.067096 2.022681 16 6 0 -1.306523 -0.589309 -0.553690 17 1 0 -1.371105 -0.492363 -1.642063 18 1 0 -1.391291 -1.653841 -0.302105 19 1 0 -2.175961 -0.076244 -0.125708 20 1 0 0.051264 1.058871 -0.319104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517551 0.000000 3 C 2.498213 1.342119 0.000000 4 C 2.878597 2.435685 1.464651 0.000000 5 C 2.534510 2.833533 2.435709 1.342132 0.000000 6 C 1.551000 2.534587 2.878684 2.498276 1.517596 7 H 2.156219 2.879822 3.215489 2.960914 2.120466 8 C 2.566335 3.892701 4.319649 3.748495 2.519206 9 H 2.848124 4.301210 4.977802 4.635957 3.479687 10 H 2.823479 4.136317 4.539308 3.940495 2.825350 11 H 3.518680 4.697070 4.901553 4.066337 2.728592 12 H 3.496632 3.920761 3.434340 2.115413 1.088917 13 H 3.950122 3.394373 2.205805 1.087730 2.116490 14 H 3.495191 2.116483 1.087729 2.205810 3.394402 15 H 2.240982 1.088915 2.115405 3.434321 3.920758 16 C 1.536923 2.519025 3.748237 4.319373 3.892440 17 H 2.195480 3.479475 4.635843 4.977861 4.301430 18 H 2.182744 2.825681 3.940441 4.538780 4.135483 19 H 2.181188 2.727892 4.065637 4.901098 4.696819 20 H 1.106681 2.120412 2.961044 3.215753 2.880112 6 7 8 9 10 6 C 0.000000 7 H 1.106681 0.000000 8 C 1.536929 2.148234 0.000000 9 H 2.195489 2.486231 1.094608 0.000000 10 H 2.182755 3.072451 1.097131 1.773401 0.000000 11 H 2.181186 2.506793 1.096505 1.766460 1.770764 12 H 2.241014 2.737911 2.680994 3.730062 2.923226 13 H 3.495249 3.914623 4.610131 5.571974 4.721465 14 H 3.950210 4.183309 5.404604 6.053540 5.608277 15 H 3.496685 3.716810 4.777751 5.020452 5.006175 16 C 2.566059 2.696646 3.156187 2.863310 3.566682 17 H 2.848391 3.043054 2.863837 2.256588 3.218616 18 H 2.822513 2.499503 3.565525 3.217207 4.227842 19 H 3.518480 3.715645 4.137031 3.842572 4.375250 20 H 2.156469 3.048469 2.697368 3.042807 2.501124 11 12 13 14 15 11 H 0.000000 12 H 2.472583 0.000000 13 H 4.767376 2.453447 0.000000 14 H 5.954355 4.303842 2.520886 0.000000 15 H 5.648832 5.008719 4.303822 2.453449 0.000000 16 C 4.136516 4.777522 5.404335 4.609870 2.680854 17 H 3.842707 5.020790 6.053607 5.571798 3.729662 18 H 4.373182 5.005178 5.607740 4.721582 2.924073 19 H 5.163729 5.648715 5.953913 4.766526 2.471608 20 H 3.716636 3.717151 4.183581 3.914708 2.737716 16 17 18 19 20 16 C 0.000000 17 H 1.094588 0.000000 18 H 1.097136 1.773393 0.000000 19 H 1.096507 1.766432 1.770773 0.000000 20 H 2.148282 2.485896 3.072468 2.507273 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7954845 2.1273467 1.2736501 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5265568256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000007 0.000048 -0.000085 Rot= 1.000000 0.000014 0.000001 0.000042 Ang= 0.01 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) = -312.046841950 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060210 -0.000157585 0.000027797 2 6 0.000001744 0.000010102 -0.000028095 3 6 -0.000009593 -0.000011135 0.000006413 4 6 0.000008297 0.000005464 -0.000008644 5 6 -0.000014809 -0.000027617 -0.000025049 6 6 0.000056631 0.000154426 -0.000015451 7 1 -0.000011205 0.000018088 0.000007936 8 6 0.000060286 -0.000036571 -0.000010857 9 1 0.000014850 -0.000002085 0.000006221 10 1 0.000000245 -0.000003148 0.000004281 11 1 0.000004665 0.000002930 -0.000011187 12 1 0.000010100 0.000000421 0.000005605 13 1 -0.000002329 -0.000005803 0.000000266 14 1 0.000002443 0.000004116 -0.000002092 15 1 -0.000000276 0.000005754 0.000005572 16 6 -0.000071003 0.000057804 0.000037532 17 1 -0.000006477 0.000005950 0.000013750 18 1 0.000003227 0.000006228 0.000003738 19 1 -0.000016434 -0.000005306 -0.000005884 20 1 0.000029850 -0.000022032 -0.000011853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157585 RMS 0.000035997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223613 RMS 0.000081631 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 1 out of 21 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= -5.04D-07 DEPred=-5.05D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 4.17D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00261 0.00284 0.00547 0.00732 0.01349 Eigenvalues --- 0.01739 0.01889 0.02073 0.02278 0.02833 Eigenvalues --- 0.03231 0.05372 0.06834 0.06836 0.06999 Eigenvalues --- 0.07002 0.11160 0.11279 0.15401 0.15976 Eigenvalues --- 0.15984 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.20293 0.22000 Eigenvalues --- 0.22019 0.23429 0.28701 0.28724 0.29606 Eigenvalues --- 0.29926 0.32811 0.32952 0.33002 0.34002 Eigenvalues --- 0.34011 0.34060 0.34072 0.34282 0.34532 Eigenvalues --- 0.34925 0.34939 0.35075 0.35077 0.41852 Eigenvalues --- 0.56394 0.59265 1.405601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.62375293D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.38183 0.07855 -0.46038 0.00000 Iteration 1 RMS(Cart)= 0.00093420 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86776 -0.00001 -0.00002 -0.00004 -0.00006 2.86770 R2 2.93097 0.00015 -0.00000 0.00000 0.00000 2.93097 R3 2.90436 0.00004 0.00000 0.00000 0.00000 2.90436 R4 2.09132 -0.00002 -0.00000 0.00001 0.00001 2.09134 R5 2.53624 0.00000 0.00001 0.00002 0.00002 2.53626 R6 2.05775 0.00000 0.00000 0.00001 0.00001 2.05776 R7 2.76779 -0.00001 0.00003 0.00006 0.00009 2.76788 R8 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 R9 2.53626 -0.00006 0.00001 -0.00002 -0.00001 2.53625 R10 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 R11 2.86784 -0.00007 -0.00002 -0.00011 -0.00013 2.86771 R12 2.05775 0.00001 0.00000 0.00001 0.00001 2.05777 R13 2.09132 -0.00002 -0.00000 0.00001 0.00001 2.09134 R14 2.90438 0.00001 0.00000 -0.00003 -0.00002 2.90435 R15 2.06851 -0.00001 0.00000 0.00002 0.00002 2.06853 R16 2.07328 -0.00000 0.00000 0.00001 0.00001 2.07329 R17 2.07209 0.00001 0.00000 0.00001 0.00001 2.07210 R18 2.06847 -0.00001 0.00000 -0.00000 -0.00000 2.06847 R19 2.07329 -0.00000 0.00000 0.00001 0.00001 2.07330 R20 2.07210 0.00001 0.00000 0.00001 0.00001 2.07211 A1 1.93932 -0.00018 0.00001 -0.00011 -0.00010 1.93921 A2 1.86327 0.00006 0.00002 -0.00016 -0.00014 1.86313 A3 1.87787 -0.00000 0.00001 -0.00016 -0.00015 1.87771 A4 2.12301 0.00013 0.00005 0.00014 0.00019 2.12320 A5 2.05323 -0.00005 -0.00002 -0.00004 -0.00006 2.05317 A6 2.10488 -0.00008 -0.00003 -0.00012 -0.00014 2.10474 A7 2.10038 0.00010 0.00009 -0.00006 0.00003 2.10041 A8 2.10837 -0.00004 -0.00004 0.00004 -0.00000 2.10837 A9 2.07425 -0.00006 -0.00005 0.00001 -0.00003 2.07422 A10 2.10040 0.00005 0.00009 -0.00015 -0.00007 2.10033 A11 2.07424 -0.00003 -0.00005 0.00007 0.00002 2.07427 A12 2.10836 -0.00002 -0.00004 0.00009 0.00004 2.10841 A13 2.12302 0.00002 0.00005 -0.00005 0.00000 2.12303 A14 2.10487 -0.00003 -0.00003 -0.00004 -0.00007 2.10480 A15 2.05322 0.00001 -0.00001 0.00007 0.00006 2.05328 A16 1.86329 0.00004 0.00002 -0.00020 -0.00018 1.86312 A17 1.93948 -0.00015 0.00002 0.00005 0.00008 1.93956 A18 1.87780 0.00001 0.00000 -0.00016 -0.00015 1.87764 A19 1.95458 -0.00000 -0.00001 -0.00007 -0.00008 1.95451 A20 1.93414 -0.00001 0.00000 0.00001 0.00001 1.93415 A21 1.93262 0.00002 0.00000 0.00002 0.00003 1.93265 A22 1.88534 0.00000 0.00000 0.00002 0.00002 1.88535 A23 1.87538 -0.00001 0.00000 0.00002 0.00003 1.87540 A24 1.87888 -0.00000 0.00000 0.00000 0.00000 1.87888 A25 1.95460 0.00000 -0.00001 -0.00005 -0.00005 1.95455 A26 1.93413 -0.00001 0.00000 -0.00002 -0.00002 1.93411 A27 1.93263 0.00002 0.00000 0.00005 0.00006 1.93269 A28 1.88534 0.00000 0.00000 0.00002 0.00002 1.88537 A29 1.87536 -0.00001 0.00000 -0.00000 -0.00000 1.87535 A30 1.87888 -0.00001 0.00000 -0.00000 -0.00000 1.87888 D1 2.71741 0.00006 0.00025 0.00122 0.00146 2.71888 D2 -0.49278 0.00015 0.00035 0.00091 0.00126 -0.49152 D3 -1.52298 -0.00001 0.00027 0.00087 0.00114 -1.52183 D4 1.55001 0.00008 0.00038 0.00056 0.00094 1.55095 D5 3.02793 -0.00001 -0.00002 -0.00074 -0.00076 3.02717 D6 -1.14868 -0.00001 -0.00003 -0.00076 -0.00078 -1.14946 D7 0.93511 -0.00001 -0.00002 -0.00074 -0.00076 0.93435 D8 0.99407 0.00001 -0.00006 -0.00039 -0.00045 0.99363 D9 3.10065 0.00001 -0.00006 -0.00041 -0.00047 3.10018 D10 -1.09875 0.00001 -0.00006 -0.00039 -0.00045 -1.09920 D11 -0.03647 0.00019 0.00018 0.00004 0.00022 -0.03625 D12 3.08447 0.00022 0.00015 -0.00048 -0.00032 3.08415 D13 -3.10746 0.00010 0.00007 0.00036 0.00043 -3.10703 D14 0.01349 0.00013 0.00004 -0.00016 -0.00012 0.01337 D15 -0.23322 0.00022 0.00033 -0.00003 0.00030 -0.23291 D16 2.92855 0.00018 0.00034 -0.00002 0.00032 2.92887 D17 2.92862 0.00020 0.00035 0.00048 0.00084 2.92946 D18 -0.19280 0.00016 0.00036 0.00049 0.00085 -0.19195 D19 -0.03658 0.00017 0.00016 -0.00052 -0.00037 -0.03695 D20 -3.10745 0.00007 0.00005 -0.00027 -0.00021 -3.10766 D21 3.08444 0.00021 0.00015 -0.00053 -0.00039 3.08406 D22 0.01357 0.00011 0.00004 -0.00028 -0.00023 0.01334 D23 -1.52247 -0.00002 0.00027 -0.00081 -0.00054 -1.52301 D24 2.71791 0.00003 0.00024 -0.00053 -0.00029 2.71761 D25 1.55041 0.00007 0.00037 -0.00106 -0.00069 1.54972 D26 -0.49240 0.00012 0.00034 -0.00079 -0.00045 -0.49285 D27 3.02910 -0.00002 0.00007 -0.00029 -0.00022 3.02888 D28 -1.14752 -0.00002 0.00007 -0.00031 -0.00024 -1.14777 D29 0.93626 -0.00002 0.00007 -0.00029 -0.00022 0.93605 D30 0.99517 0.00001 0.00003 0.00001 0.00004 0.99521 D31 3.10173 0.00001 0.00002 -0.00001 0.00001 3.10175 D32 -1.09767 0.00001 0.00003 0.00001 0.00004 -1.09763 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003551 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-2.811511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000207 -0.000728 -0.000188 2 6 0 0.000058 0.000088 1.517332 3 6 0 1.142502 0.000284 2.221705 4 6 0 2.435316 -0.046105 1.534811 5 6 0 2.499279 -0.355837 0.230479 6 6 0 1.257108 -0.712758 -0.564823 7 1 0 1.101512 -1.801515 -0.441712 8 6 0 1.461269 -0.439510 -2.063411 9 1 0 0.618330 -0.796464 -2.663603 10 1 0 1.580804 0.634814 -2.251144 11 1 0 2.363187 -0.943578 -2.430548 12 1 0 3.460477 -0.422370 -0.276894 13 1 0 3.339752 0.155712 2.104389 14 1 0 1.127084 0.054509 3.307970 15 1 0 -0.962365 0.066836 2.022336 16 6 0 -1.307421 -0.589015 -0.553505 17 1 0 -1.372325 -0.491775 -1.641831 18 1 0 -1.393170 -1.653514 -0.302085 19 1 0 -2.176177 -0.075149 -0.125080 20 1 0 0.052272 1.057557 -0.319686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517520 0.000000 3 C 2.498329 1.342132 0.000000 4 C 2.878895 2.435758 1.464699 0.000000 5 C 2.534693 2.833510 2.435702 1.342128 0.000000 6 C 1.551000 2.534501 2.878594 2.498212 1.517527 7 H 2.156536 2.880421 3.215890 2.960935 2.120278 8 C 2.565954 3.892313 4.319404 3.748431 2.519206 9 H 2.847640 4.300811 4.977529 4.635856 3.479631 10 H 2.822943 4.135583 4.538846 3.940470 2.825499 11 H 3.518422 4.696875 4.901470 4.066292 2.728558 12 H 3.496829 3.920742 3.434333 2.115374 1.088924 13 H 3.950478 3.394467 2.205862 1.087728 2.116510 14 H 3.495256 2.116491 1.087727 2.205830 3.394444 15 H 2.240918 1.088918 2.115335 3.434337 3.920763 16 C 1.536923 2.518910 3.748491 4.320173 3.893581 17 H 2.195442 3.479321 4.636096 4.978736 4.302714 18 H 2.182737 2.825908 3.941344 4.540402 4.137481 19 H 2.181235 2.727485 4.065307 4.901219 4.697350 20 H 1.106687 2.120283 2.960590 3.214984 2.878924 6 7 8 9 10 6 C 0.000000 7 H 1.106687 0.000000 8 C 1.536916 2.148113 0.000000 9 H 2.195432 2.486040 1.094620 0.000000 10 H 2.182753 3.072372 1.097135 1.773425 0.000000 11 H 2.181196 2.506661 1.096509 1.766489 1.770772 12 H 2.240996 2.737503 2.681188 3.730164 2.923777 13 H 3.495188 3.914471 4.610156 5.571941 4.721664 14 H 3.950207 4.183968 5.404393 6.053319 5.607706 15 H 3.496745 3.717775 4.777417 5.020150 5.005292 16 C 2.567538 2.699188 3.157184 2.864275 3.566733 17 H 2.850035 3.045583 2.865260 2.258221 3.218919 18 H 2.824540 2.502966 3.567057 3.218297 4.228451 19 H 3.519569 3.718043 4.137741 3.843653 4.374826 20 H 2.155398 3.047964 2.695748 3.041671 2.499130 11 12 13 14 15 11 H 0.000000 12 H 2.472635 0.000000 13 H 4.767365 2.453418 0.000000 14 H 5.954386 4.303880 2.520863 0.000000 15 H 5.648753 5.008724 4.303817 2.453325 0.000000 16 C 4.137919 4.778822 5.405112 4.609981 2.680328 17 H 3.844510 5.022335 6.054509 5.571894 3.729107 18 H 4.375453 5.007418 5.609364 4.722448 2.923718 19 H 5.164802 5.649379 5.953931 4.765939 2.470808 20 H 3.714917 3.715895 4.182939 3.914232 2.737898 16 17 18 19 20 16 C 0.000000 17 H 1.094588 0.000000 18 H 1.097143 1.773412 0.000000 19 H 1.096514 1.766434 1.770781 0.000000 20 H 2.148170 2.485554 3.072380 2.507365 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7947404 2.1274361 1.2734644 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5158081001 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000016 -0.000326 -0.000042 Rot= 1.000000 -0.000006 0.000003 -0.000022 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) = -312.046841894 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045005 0.000061587 0.000122565 2 6 -0.000005339 0.000003729 0.000019016 3 6 0.000017918 0.000013150 -0.000012148 4 6 -0.000035549 0.000000570 0.000003479 5 6 -0.000011208 0.000001175 0.000016564 6 6 -0.000077249 0.000009210 -0.000131787 7 1 -0.000032662 0.000010112 0.000011250 8 6 0.000075384 -0.000052331 -0.000028026 9 1 0.000016240 0.000000409 0.000007701 10 1 -0.000000482 -0.000004552 0.000004218 11 1 0.000002122 0.000003947 -0.000016273 12 1 -0.000003946 -0.000012557 -0.000003485 13 1 -0.000004196 0.000004478 -0.000002116 14 1 -0.000001693 -0.000009905 -0.000001781 15 1 0.000000239 -0.000005185 0.000006605 16 6 0.000054148 -0.000046049 -0.000029335 17 1 -0.000008570 -0.000004217 0.000005110 18 1 -0.000004724 0.000002218 -0.000003071 19 1 0.000016453 0.000004081 0.000003056 20 1 -0.000041892 0.000020130 0.000028457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131787 RMS 0.000033633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264518 RMS 0.000071416 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 5.56D-08 DEPred=-2.81D-07 R=-1.98D-01 Trust test=-1.98D-01 RLast= 3.48D-03 DXMaxT set to 7.50D-02 ITU= -1 0 1 -1 0 Eigenvalues --- 0.00223 0.00289 0.00698 0.00869 0.01203 Eigenvalues --- 0.01743 0.01869 0.02268 0.02314 0.03217 Eigenvalues --- 0.04852 0.05154 0.06834 0.06843 0.06997 Eigenvalues --- 0.07009 0.11164 0.11380 0.14824 0.15977 Eigenvalues --- 0.15985 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16035 0.16075 0.19971 0.22002 Eigenvalues --- 0.23356 0.28655 0.28699 0.28928 0.29720 Eigenvalues --- 0.31275 0.32892 0.32953 0.33994 0.34002 Eigenvalues --- 0.34055 0.34069 0.34277 0.34468 0.34910 Eigenvalues --- 0.34938 0.35071 0.35076 0.39734 0.50409 Eigenvalues --- 0.57457 0.89803 1.398661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.46135292D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21432 0.04694 0.29044 0.00000 0.44830 Iteration 1 RMS(Cart)= 0.00091693 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86770 -0.00011 0.00005 -0.00013 -0.00009 2.86761 R2 2.93097 0.00005 0.00000 0.00000 -0.00000 2.93097 R3 2.90436 -0.00002 0.00000 -0.00001 -0.00001 2.90435 R4 2.09134 0.00001 -0.00001 0.00002 0.00001 2.09135 R5 2.53626 -0.00015 -0.00002 -0.00000 -0.00002 2.53624 R6 2.05776 0.00000 -0.00001 0.00001 0.00001 2.05776 R7 2.76788 -0.00004 -0.00008 0.00012 0.00004 2.76792 R8 2.05551 -0.00000 0.00000 -0.00001 -0.00000 2.05550 R9 2.53625 0.00012 0.00001 0.00001 0.00002 2.53627 R10 2.05551 -0.00000 0.00000 -0.00001 -0.00000 2.05551 R11 2.86771 0.00012 0.00010 -0.00014 -0.00004 2.86767 R12 2.05777 -0.00000 -0.00001 0.00002 0.00001 2.05778 R13 2.09134 -0.00000 -0.00001 0.00002 0.00001 2.09134 R14 2.90435 0.00003 0.00002 -0.00002 -0.00000 2.90435 R15 2.06853 -0.00002 -0.00002 0.00003 0.00001 2.06854 R16 2.07329 -0.00001 -0.00001 0.00001 0.00000 2.07329 R17 2.07210 0.00001 -0.00001 0.00001 0.00001 2.07211 R18 2.06847 -0.00001 -0.00000 -0.00000 -0.00000 2.06847 R19 2.07330 -0.00000 -0.00001 0.00002 0.00001 2.07331 R20 2.07211 -0.00001 -0.00001 0.00001 0.00000 2.07212 A1 1.93921 0.00008 0.00006 -0.00009 -0.00003 1.93918 A2 1.86313 -0.00005 0.00011 -0.00026 -0.00015 1.86298 A3 1.87771 0.00001 0.00011 -0.00019 -0.00008 1.87763 A4 2.12320 -0.00023 -0.00012 0.00011 -0.00002 2.12318 A5 2.05317 0.00012 0.00003 0.00000 0.00004 2.05321 A6 2.10474 0.00011 0.00010 -0.00013 -0.00003 2.10471 A7 2.10041 -0.00012 0.00002 -0.00011 -0.00009 2.10032 A8 2.10837 0.00006 -0.00002 0.00007 0.00005 2.10842 A9 2.07422 0.00006 0.00001 0.00003 0.00004 2.07425 A10 2.10033 0.00013 0.00009 -0.00011 -0.00001 2.10032 A11 2.07427 -0.00007 -0.00004 0.00003 -0.00000 2.07426 A12 2.10841 -0.00006 -0.00005 0.00007 0.00001 2.10842 A13 2.12303 0.00026 0.00002 0.00012 0.00014 2.12316 A14 2.10480 -0.00013 0.00005 -0.00017 -0.00012 2.10469 A15 2.05328 -0.00014 -0.00006 0.00003 -0.00003 2.05325 A16 1.86312 0.00006 0.00013 -0.00027 -0.00014 1.86298 A17 1.93956 -0.00016 -0.00010 0.00005 -0.00004 1.93951 A18 1.87764 -0.00000 0.00011 -0.00029 -0.00018 1.87747 A19 1.95451 -0.00000 0.00007 -0.00012 -0.00006 1.95445 A20 1.93415 -0.00001 -0.00001 0.00001 -0.00000 1.93415 A21 1.93265 0.00002 -0.00002 0.00006 0.00004 1.93269 A22 1.88535 0.00000 -0.00001 0.00003 0.00001 1.88537 A23 1.87540 -0.00001 -0.00002 0.00004 0.00001 1.87542 A24 1.87888 -0.00001 -0.00000 -0.00000 -0.00000 1.87888 A25 1.95455 0.00002 0.00005 -0.00007 -0.00002 1.95453 A26 1.93411 0.00001 0.00001 -0.00002 -0.00000 1.93411 A27 1.93269 -0.00002 -0.00004 0.00006 0.00002 1.93271 A28 1.88537 -0.00001 -0.00002 0.00003 0.00001 1.88538 A29 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87535 A30 1.87888 0.00000 0.00000 -0.00000 -0.00000 1.87888 D1 2.71888 -0.00008 -0.00094 0.00034 -0.00060 2.71828 D2 -0.49152 -0.00007 -0.00073 0.00001 -0.00072 -0.49224 D3 -1.52183 -0.00005 -0.00071 -0.00009 -0.00080 -1.52264 D4 1.55095 -0.00004 -0.00050 -0.00042 -0.00092 1.55003 D5 3.02717 -0.00001 0.00061 -0.00118 -0.00057 3.02660 D6 -1.14946 0.00000 0.00063 -0.00120 -0.00057 -1.15003 D7 0.93435 -0.00001 0.00061 -0.00117 -0.00056 0.93378 D8 0.99363 0.00000 0.00038 -0.00071 -0.00033 0.99330 D9 3.10018 0.00001 0.00040 -0.00073 -0.00032 3.09985 D10 -1.09920 0.00000 0.00038 -0.00070 -0.00032 -1.09952 D11 -0.03625 -0.00007 -0.00008 -0.00022 -0.00030 -0.03655 D12 3.08415 -0.00001 0.00037 -0.00069 -0.00033 3.08382 D13 -3.10703 -0.00008 -0.00029 0.00011 -0.00018 -3.10721 D14 0.01337 -0.00002 0.00015 -0.00036 -0.00021 0.01317 D15 -0.23291 0.00000 -0.00011 0.00020 0.00009 -0.23282 D16 2.92887 0.00006 -0.00014 0.00059 0.00045 2.92932 D17 2.92946 -0.00005 -0.00054 0.00066 0.00012 2.92958 D18 -0.19195 -0.00000 -0.00057 0.00105 0.00048 -0.19147 D19 -0.03695 0.00009 0.00039 -0.00033 0.00006 -0.03689 D20 -3.10766 0.00009 0.00021 0.00009 0.00029 -3.10737 D21 3.08406 0.00003 0.00042 -0.00072 -0.00031 3.08375 D22 0.01334 0.00004 0.00024 -0.00031 -0.00007 0.01327 D23 -1.52301 0.00004 0.00056 0.00044 0.00100 -1.52201 D24 2.71761 0.00010 0.00039 0.00092 0.00132 2.71893 D25 1.54972 0.00003 0.00074 0.00003 0.00077 1.55049 D26 -0.49285 0.00009 0.00058 0.00051 0.00109 -0.49176 D27 3.02888 -0.00001 0.00011 -0.00043 -0.00032 3.02857 D28 -1.14777 -0.00001 0.00013 -0.00048 -0.00034 -1.14811 D29 0.93605 -0.00001 0.00011 -0.00043 -0.00032 0.93573 D30 0.99521 0.00001 -0.00006 0.00004 -0.00002 0.99519 D31 3.10175 0.00001 -0.00004 -0.00001 -0.00005 3.10170 D32 -1.09763 0.00001 -0.00006 0.00004 -0.00003 -1.09765 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002588 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-3.221345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000083 0.000062 0.000069 2 6 0 -0.000009 0.000154 1.517544 3 6 0 1.142464 0.000179 2.221849 4 6 0 2.435198 -0.046077 1.534745 5 6 0 2.498940 -0.355419 0.230300 6 6 0 1.256747 -0.711969 -0.565093 7 1 0 1.100581 -1.800581 -0.441389 8 6 0 1.461630 -0.439991 -2.063812 9 1 0 0.618727 -0.797038 -2.664008 10 1 0 1.581725 0.634134 -2.252342 11 1 0 2.363452 -0.944758 -2.430236 12 1 0 3.460135 -0.422093 -0.277072 13 1 0 3.339750 0.155183 2.104332 14 1 0 1.127167 0.054188 3.308124 15 1 0 -0.962399 0.066636 2.022652 16 6 0 -1.307137 -0.588939 -0.553436 17 1 0 -1.372420 -0.490715 -1.641650 18 1 0 -1.391800 -1.653762 -0.303001 19 1 0 -2.176273 -0.076312 -0.124292 20 1 0 0.051136 1.058603 -0.318769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517475 0.000000 3 C 2.498268 1.342122 0.000000 4 C 2.878740 2.435707 1.464723 0.000000 5 C 2.534494 2.833404 2.435723 1.342138 0.000000 6 C 1.551000 2.534548 2.878761 2.498296 1.517505 7 H 2.155991 2.879472 3.215171 2.960506 2.120158 8 C 2.566977 3.893099 4.320012 3.748682 2.519149 9 H 2.848753 4.301596 4.978098 4.636059 3.479547 10 H 2.824357 4.137130 4.540180 3.941209 2.825599 11 H 3.519173 4.697209 4.901593 4.066184 2.728393 12 H 3.496710 3.920655 3.434315 2.115317 1.088929 13 H 3.950362 3.394458 2.205879 1.087726 2.116524 14 H 3.495208 2.116513 1.087725 2.205872 3.394487 15 H 2.240903 1.088921 2.115312 3.434302 3.920654 16 C 1.536918 2.518843 3.748309 4.319754 3.892942 17 H 2.195420 3.479220 4.635973 4.978468 4.302317 18 H 2.182734 2.826111 3.941178 4.539590 4.136178 19 H 2.181244 2.727196 4.065003 4.900917 4.696941 20 H 1.106694 2.120135 2.960743 3.215522 2.879701 6 7 8 9 10 6 C 0.000000 7 H 1.106692 0.000000 8 C 1.536914 2.147980 0.000000 9 H 2.195393 2.485824 1.094625 0.000000 10 H 2.182753 3.072277 1.097138 1.773439 0.000000 11 H 2.181225 2.506549 1.096512 1.766504 1.770775 12 H 2.240961 2.737650 2.680818 3.729833 2.923308 13 H 3.495238 3.914024 4.610314 5.572052 4.722357 14 H 3.950393 4.183267 5.404977 6.053880 5.609077 15 H 3.496751 3.716704 4.778261 5.021024 5.007014 16 C 2.566861 2.697728 3.157450 2.864746 3.567591 17 H 2.849640 3.045014 2.865769 2.259140 3.219503 18 H 2.823202 2.500534 3.565916 3.217227 4.228031 19 H 3.519090 3.716373 4.138640 3.844688 4.376743 20 H 2.156177 3.048164 2.698231 3.043963 2.502315 11 12 13 14 15 11 H 0.000000 12 H 2.472248 0.000000 13 H 4.767110 2.453329 0.000000 14 H 5.954416 4.303861 2.520881 0.000000 15 H 5.649108 5.008633 4.303836 2.453341 0.000000 16 C 4.137899 4.778190 5.404721 4.609892 2.680458 17 H 3.845095 5.021989 6.054264 5.571815 3.729058 18 H 4.373755 5.005893 5.608485 4.722554 2.924520 19 H 5.165334 5.649071 5.953727 4.765630 2.470485 20 H 3.717331 3.716917 4.183607 3.914211 2.737426 16 17 18 19 20 16 C 0.000000 17 H 1.094586 0.000000 18 H 1.097149 1.773425 0.000000 19 H 1.096516 1.766433 1.770785 0.000000 20 H 2.148108 2.485340 3.072334 2.507430 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7945832 2.1274765 1.2734190 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5141033490 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000061 0.000259 -0.000029 Rot= 1.000000 -0.000002 -0.000002 0.000003 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) = -312.046842157 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040348 0.000010232 -0.000005292 2 6 0.000013267 0.000000850 0.000043507 3 6 0.000045463 0.000015587 -0.000030028 4 6 -0.000053581 -0.000016291 0.000014378 5 6 0.000045175 -0.000000714 0.000017480 6 6 0.000005377 -0.000018962 -0.000004182 7 1 -0.000008840 -0.000000719 0.000008624 8 6 -0.000018349 0.000019875 -0.000002229 9 1 0.000017302 0.000006005 0.000002833 10 1 -0.000002087 -0.000002807 -0.000003961 11 1 -0.000003930 0.000001620 0.000006250 12 1 -0.000003164 -0.000003423 -0.000003511 13 1 -0.000003282 0.000014848 -0.000007453 14 1 -0.000002088 -0.000019232 -0.000001232 15 1 -0.000001767 0.000003511 -0.000004846 16 6 -0.000001231 -0.000011492 -0.000015395 17 1 -0.000005936 -0.000005092 0.000000996 18 1 -0.000004374 0.000007836 -0.000001485 19 1 0.000007264 0.000001593 -0.000003565 20 1 0.000015128 -0.000003226 -0.000010888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053581 RMS 0.000016397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040932 RMS 0.000012367 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.62D-07 DEPred=-3.22D-07 R= 8.13D-01 Trust test= 8.13D-01 RLast= 3.09D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 0 1 -1 0 Eigenvalues --- 0.00270 0.00300 0.00701 0.01153 0.01487 Eigenvalues --- 0.01746 0.01919 0.02268 0.02317 0.03247 Eigenvalues --- 0.04861 0.05796 0.06841 0.06857 0.06998 Eigenvalues --- 0.07009 0.11254 0.11491 0.15423 0.15977 Eigenvalues --- 0.15989 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16033 0.16059 0.16162 0.20478 0.22012 Eigenvalues --- 0.24035 0.28664 0.28751 0.29525 0.29849 Eigenvalues --- 0.32815 0.32881 0.32982 0.34002 0.34003 Eigenvalues --- 0.34069 0.34155 0.34360 0.34464 0.34914 Eigenvalues --- 0.34940 0.35076 0.35088 0.39691 0.50438 Eigenvalues --- 0.57397 0.91796 1.405271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.79859305D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.49619 0.05106 0.93605 -0.32594 -0.15736 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00048332 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86761 0.00004 0.00012 -0.00002 0.00010 2.86771 R2 2.93097 0.00001 -0.00000 0.00000 0.00000 2.93097 R3 2.90435 0.00001 0.00002 0.00001 0.00003 2.90438 R4 2.09135 0.00000 -0.00002 0.00001 -0.00001 2.09134 R5 2.53624 0.00001 -0.00002 0.00000 -0.00001 2.53623 R6 2.05776 -0.00000 -0.00001 0.00000 -0.00001 2.05776 R7 2.76792 -0.00004 -0.00015 0.00002 -0.00013 2.76779 R8 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R9 2.53627 -0.00002 -0.00003 0.00001 -0.00002 2.53625 R10 2.05551 -0.00000 0.00000 -0.00001 -0.00000 2.05550 R11 2.86767 0.00001 0.00012 -0.00003 0.00009 2.86776 R12 2.05778 -0.00000 -0.00002 0.00001 -0.00001 2.05777 R13 2.09134 0.00000 -0.00002 0.00001 -0.00001 2.09134 R14 2.90435 0.00000 0.00002 -0.00000 0.00002 2.90436 R15 2.06854 -0.00002 -0.00004 -0.00000 -0.00004 2.06850 R16 2.07329 -0.00000 -0.00001 0.00000 -0.00001 2.07328 R17 2.07211 -0.00001 -0.00001 -0.00000 -0.00001 2.07210 R18 2.06847 -0.00000 -0.00001 0.00000 -0.00001 2.06846 R19 2.07331 -0.00001 -0.00002 0.00000 -0.00002 2.07329 R20 2.07212 -0.00001 -0.00001 -0.00000 -0.00002 2.07210 A1 1.93918 0.00002 -0.00007 0.00010 0.00003 1.93922 A2 1.86298 0.00001 0.00009 0.00004 0.00013 1.86311 A3 1.87763 -0.00000 0.00004 0.00004 0.00008 1.87771 A4 2.12318 0.00002 -0.00007 0.00003 -0.00004 2.12314 A5 2.05321 -0.00001 -0.00002 -0.00000 -0.00002 2.05319 A6 2.10471 -0.00000 0.00010 -0.00003 0.00007 2.10478 A7 2.10032 0.00003 0.00003 0.00002 0.00005 2.10037 A8 2.10842 -0.00001 -0.00003 -0.00001 -0.00004 2.10839 A9 2.07425 -0.00001 0.00000 -0.00002 -0.00001 2.07424 A10 2.10032 0.00001 0.00002 0.00004 0.00006 2.10038 A11 2.07426 -0.00000 0.00000 -0.00002 -0.00002 2.07425 A12 2.10842 -0.00001 -0.00002 -0.00002 -0.00004 2.10838 A13 2.12316 -0.00003 -0.00009 0.00004 -0.00005 2.12311 A14 2.10469 0.00002 0.00013 -0.00004 0.00009 2.10478 A15 2.05325 0.00001 -0.00003 0.00000 -0.00003 2.05322 A16 1.86298 0.00000 0.00008 -0.00000 0.00008 1.86306 A17 1.93951 -0.00001 -0.00023 0.00006 -0.00016 1.93935 A18 1.87747 0.00002 0.00012 0.00003 0.00014 1.87761 A19 1.95445 0.00001 0.00011 -0.00002 0.00009 1.95454 A20 1.93415 0.00001 -0.00002 0.00002 0.00001 1.93416 A21 1.93269 -0.00001 -0.00004 -0.00001 -0.00004 1.93264 A22 1.88537 -0.00001 -0.00002 0.00000 -0.00002 1.88535 A23 1.87542 -0.00000 -0.00004 0.00001 -0.00003 1.87538 A24 1.87888 0.00000 -0.00001 -0.00000 -0.00001 1.87887 A25 1.95453 0.00001 0.00008 0.00000 0.00008 1.95461 A26 1.93411 0.00000 0.00000 0.00001 0.00002 1.93412 A27 1.93271 -0.00001 -0.00004 -0.00001 -0.00005 1.93265 A28 1.88538 -0.00001 -0.00002 0.00000 -0.00002 1.88536 A29 1.87535 -0.00000 -0.00001 -0.00001 -0.00001 1.87534 A30 1.87888 -0.00000 -0.00000 -0.00000 -0.00001 1.87887 D1 2.71828 -0.00000 0.00004 -0.00022 -0.00018 2.71810 D2 -0.49224 0.00000 0.00017 -0.00016 0.00001 -0.49223 D3 -1.52264 0.00001 0.00010 -0.00009 0.00001 -1.52263 D4 1.55003 0.00002 0.00024 -0.00003 0.00020 1.55023 D5 3.02660 0.00001 0.00074 0.00013 0.00087 3.02747 D6 -1.15003 0.00001 0.00076 0.00015 0.00091 -1.14912 D7 0.93378 0.00001 0.00073 0.00014 0.00087 0.93465 D8 0.99330 -0.00001 0.00064 0.00000 0.00065 0.99395 D9 3.09985 -0.00000 0.00067 0.00002 0.00068 3.10054 D10 -1.09952 -0.00001 0.00063 0.00001 0.00065 -1.09887 D11 -0.03655 0.00002 0.00007 0.00006 0.00013 -0.03642 D12 3.08382 0.00002 0.00046 0.00002 0.00048 3.08430 D13 -3.10721 0.00001 -0.00006 -0.00001 -0.00006 -3.10727 D14 0.01317 0.00001 0.00033 -0.00004 0.00029 0.01345 D15 -0.23282 0.00001 -0.00036 0.00019 -0.00017 -0.23300 D16 2.92932 -0.00000 -0.00064 0.00019 -0.00044 2.92887 D17 2.92958 0.00001 -0.00074 0.00022 -0.00052 2.92906 D18 -0.19147 -0.00001 -0.00102 0.00023 -0.00079 -0.19226 D19 -0.03689 0.00000 0.00022 0.00002 0.00024 -0.03664 D20 -3.10737 -0.00001 0.00000 -0.00005 -0.00005 -3.10742 D21 3.08375 0.00002 0.00050 0.00002 0.00052 3.08427 D22 0.01327 0.00001 0.00029 -0.00006 0.00023 0.01350 D23 -1.52201 -0.00001 -0.00027 -0.00012 -0.00040 -1.52240 D24 2.71893 -0.00002 -0.00034 -0.00019 -0.00053 2.71840 D25 1.55049 0.00001 -0.00006 -0.00005 -0.00011 1.55038 D26 -0.49176 -0.00001 -0.00012 -0.00012 -0.00024 -0.49200 D27 3.02857 -0.00000 -0.00018 -0.00022 -0.00040 3.02817 D28 -1.14811 0.00000 -0.00013 -0.00022 -0.00036 -1.14846 D29 0.93573 0.00000 -0.00018 -0.00021 -0.00039 0.93534 D30 0.99519 -0.00001 -0.00022 -0.00027 -0.00049 0.99470 D31 3.10170 -0.00000 -0.00018 -0.00027 -0.00045 3.10125 D32 -1.09765 -0.00000 -0.00022 -0.00026 -0.00048 -1.09813 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002093 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-4.898748D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000047 0.000001 0.000048 2 6 0 0.000015 0.000310 1.517576 3 6 0 1.142538 0.000233 2.221789 4 6 0 2.435188 -0.046184 1.534687 5 6 0 2.498962 -0.355759 0.230312 6 6 0 1.256664 -0.712135 -0.565086 7 1 0 1.100377 -1.800750 -0.441587 8 6 0 1.461645 -0.439685 -2.063714 9 1 0 0.619022 -0.796861 -2.664186 10 1 0 1.581397 0.634524 -2.251949 11 1 0 2.363706 -0.944035 -2.430106 12 1 0 3.460115 -0.422514 -0.277117 13 1 0 3.339731 0.155411 2.104167 14 1 0 1.127282 0.053952 3.308079 15 1 0 -0.962362 0.066853 2.022695 16 6 0 -1.307189 -0.589079 -0.553375 17 1 0 -1.372166 -0.491823 -1.641691 18 1 0 -1.392298 -1.653639 -0.302017 19 1 0 -2.176262 -0.075777 -0.124931 20 1 0 0.051286 1.058440 -0.319082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517528 0.000000 3 C 2.498284 1.342116 0.000000 4 C 2.878743 2.435677 1.464652 0.000000 5 C 2.534593 2.833473 2.435692 1.342125 0.000000 6 C 1.551000 2.534605 2.878743 2.498291 1.517552 7 H 2.156031 2.879745 3.215414 2.960724 2.120256 8 C 2.566847 3.893019 4.319826 3.748483 2.519052 9 H 2.848905 4.301835 4.978170 4.636001 3.479491 10 H 2.823965 4.136703 4.539741 3.940931 2.825633 11 H 3.519053 4.697128 4.901328 4.065812 2.728037 12 H 3.496771 3.920713 3.434299 2.115357 1.088924 13 H 3.950311 3.394384 2.205804 1.087725 2.116487 14 H 3.495231 2.116486 1.087725 2.205802 3.394410 15 H 2.240938 1.088918 2.115344 3.434279 3.920714 16 C 1.536931 2.518928 3.748331 4.319737 3.892992 17 H 2.195487 3.479374 4.635983 4.978345 4.302155 18 H 2.182749 2.825774 3.940848 4.539498 4.136396 19 H 2.181211 2.727600 4.065379 4.901089 4.697052 20 H 1.106690 2.120278 2.960854 3.215531 2.879741 6 7 8 9 10 6 C 0.000000 7 H 1.106689 0.000000 8 C 1.536923 2.148094 0.000000 9 H 2.195447 2.485848 1.094602 0.000000 10 H 2.182761 3.072352 1.097132 1.773405 0.000000 11 H 2.181197 2.506824 1.096506 1.766458 1.770762 12 H 2.240982 2.737690 2.680691 3.729616 2.923503 13 H 3.495241 3.914350 4.610052 5.571917 4.721973 14 H 3.950321 4.183377 5.404779 6.053937 5.608671 15 H 3.496786 3.716924 4.778193 5.021318 5.006550 16 C 2.566832 2.697595 3.157513 2.865133 3.567392 17 H 2.849275 3.044176 2.865538 2.259065 3.219411 18 H 2.823586 2.500910 3.566826 3.218590 4.228568 19 H 3.519044 3.716472 4.138317 3.844657 4.375926 20 H 2.156013 3.048043 2.697635 3.043678 2.501383 11 12 13 14 15 11 H 0.000000 12 H 2.471731 0.000000 13 H 4.766658 2.453366 0.000000 14 H 5.954115 4.303808 2.520838 0.000000 15 H 5.649076 5.008684 4.303775 2.453363 0.000000 16 C 4.138066 4.778206 5.404688 4.609877 2.680539 17 H 3.844846 5.021733 6.054117 5.571834 3.729314 18 H 4.374914 5.006216 5.608429 4.721964 2.923906 19 H 5.165173 5.649082 5.953864 4.766109 2.471072 20 H 3.716667 3.716867 4.183475 3.914468 2.737635 16 17 18 19 20 16 C 0.000000 17 H 1.094583 0.000000 18 H 1.097138 1.773400 0.000000 19 H 1.096508 1.766415 1.770764 0.000000 20 H 2.148178 2.485725 3.072393 2.507212 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7945132 2.1275260 1.2734513 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5147584930 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000002 -0.000019 0.000028 Rot= 1.000000 -0.000003 -0.000004 0.000008 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) = -312.046842205 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018616 0.000009106 0.000004600 2 6 0.000001774 -0.000002331 -0.000000517 3 6 0.000002936 0.000000361 -0.000002517 4 6 -0.000002954 -0.000000774 0.000000815 5 6 0.000001170 0.000001948 0.000003346 6 6 0.000026019 -0.000012238 -0.000005697 7 1 -0.000002622 -0.000000104 -0.000000018 8 6 -0.000002755 0.000000487 -0.000001671 9 1 0.000000383 0.000001312 -0.000000624 10 1 0.000000945 -0.000000232 0.000000170 11 1 -0.000000776 -0.000000242 -0.000000135 12 1 0.000000002 -0.000001917 0.000000286 13 1 0.000000302 -0.000000930 -0.000000274 14 1 -0.000000850 -0.000001680 -0.000000171 15 1 -0.000000809 0.000000873 -0.000000529 16 6 -0.000001751 0.000001970 0.000001575 17 1 0.000000938 0.000001072 0.000000083 18 1 -0.000000020 0.000001691 -0.000000409 19 1 -0.000000605 0.000000843 -0.000000104 20 1 -0.000002713 0.000000787 0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026019 RMS 0.000004862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024696 RMS 0.000003496 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.80D-08 DEPred=-4.90D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 2.71D-03 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 1 -1 0 Eigenvalues --- 0.00269 0.00312 0.00702 0.01159 0.01451 Eigenvalues --- 0.01741 0.01896 0.02272 0.02324 0.03455 Eigenvalues --- 0.04893 0.05857 0.06841 0.06865 0.06998 Eigenvalues --- 0.07010 0.11266 0.11607 0.15394 0.15975 Eigenvalues --- 0.15985 0.15994 0.15998 0.15998 0.16000 Eigenvalues --- 0.16034 0.16071 0.16218 0.20517 0.22024 Eigenvalues --- 0.24038 0.28684 0.28781 0.29491 0.30062 Eigenvalues --- 0.32581 0.32879 0.32959 0.33992 0.34003 Eigenvalues --- 0.34069 0.34132 0.34335 0.34471 0.34911 Eigenvalues --- 0.34938 0.35074 0.35082 0.39485 0.50512 Eigenvalues --- 0.57288 0.91984 1.404561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.53421632D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.85712 0.01820 -0.01567 0.14036 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86771 0.00000 0.00000 0.00001 0.00001 2.86772 R2 2.93097 0.00002 -0.00000 0.00000 -0.00000 2.93097 R3 2.90438 -0.00000 -0.00000 0.00000 -0.00000 2.90438 R4 2.09134 -0.00000 -0.00000 0.00000 -0.00000 2.09134 R5 2.53623 0.00000 0.00000 0.00000 0.00000 2.53623 R6 2.05776 0.00000 -0.00000 0.00000 0.00000 2.05776 R7 2.76779 -0.00000 0.00000 -0.00002 -0.00002 2.76777 R8 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R9 2.53625 -0.00000 0.00000 -0.00001 -0.00001 2.53624 R10 2.05550 0.00000 0.00000 -0.00000 -0.00000 2.05550 R11 2.86776 -0.00000 0.00001 -0.00001 0.00000 2.86776 R12 2.05777 0.00000 -0.00000 0.00000 -0.00000 2.05777 R13 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 R14 2.90436 0.00000 0.00000 0.00001 0.00001 2.90437 R15 2.06850 -0.00000 0.00000 -0.00001 -0.00000 2.06849 R16 2.07328 -0.00000 -0.00000 -0.00000 -0.00000 2.07328 R17 2.07210 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 R18 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 R19 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 R20 2.07210 0.00000 0.00000 0.00000 0.00000 2.07210 A1 1.93922 -0.00000 0.00001 -0.00003 -0.00002 1.93920 A2 1.86311 -0.00000 0.00002 -0.00004 -0.00002 1.86309 A3 1.87771 -0.00000 0.00002 -0.00005 -0.00003 1.87768 A4 2.12314 0.00001 -0.00002 0.00005 0.00003 2.12317 A5 2.05319 -0.00001 0.00001 -0.00003 -0.00002 2.05317 A6 2.10478 -0.00000 0.00001 -0.00002 -0.00001 2.10477 A7 2.10037 0.00001 -0.00000 0.00002 0.00002 2.10039 A8 2.10839 -0.00000 -0.00000 -0.00001 -0.00001 2.10837 A9 2.07424 -0.00000 0.00000 -0.00001 -0.00000 2.07424 A10 2.10038 -0.00000 0.00000 -0.00002 -0.00002 2.10036 A11 2.07425 0.00000 -0.00000 0.00001 0.00001 2.07426 A12 2.10838 0.00000 -0.00000 0.00001 0.00000 2.10838 A13 2.12311 -0.00001 -0.00001 -0.00002 -0.00003 2.12308 A14 2.10478 0.00000 0.00001 0.00001 0.00002 2.10480 A15 2.05322 0.00000 -0.00000 0.00001 0.00001 2.05323 A16 1.86306 0.00000 0.00003 0.00000 0.00003 1.86309 A17 1.93935 0.00001 0.00002 -0.00000 0.00002 1.93936 A18 1.87761 -0.00000 0.00002 -0.00000 0.00002 1.87763 A19 1.95454 0.00000 0.00001 0.00001 0.00001 1.95455 A20 1.93416 0.00000 -0.00000 0.00000 0.00000 1.93416 A21 1.93264 -0.00000 -0.00000 -0.00000 -0.00000 1.93264 A22 1.88535 -0.00000 -0.00000 -0.00000 -0.00000 1.88535 A23 1.87538 -0.00000 -0.00000 -0.00001 -0.00001 1.87538 A24 1.87887 -0.00000 0.00000 -0.00000 -0.00000 1.87887 A25 1.95461 -0.00000 -0.00000 -0.00000 -0.00000 1.95460 A26 1.93412 -0.00000 0.00000 -0.00000 -0.00000 1.93412 A27 1.93265 0.00000 -0.00000 0.00001 0.00000 1.93265 A28 1.88536 0.00000 -0.00000 0.00000 -0.00000 1.88536 A29 1.87534 0.00000 0.00000 -0.00000 0.00000 1.87534 A30 1.87887 -0.00000 0.00000 -0.00000 0.00000 1.87887 D1 2.71810 0.00000 -0.00010 0.00013 0.00003 2.71812 D2 -0.49223 0.00000 -0.00009 0.00008 -0.00001 -0.49224 D3 -1.52263 -0.00000 -0.00006 0.00003 -0.00003 -1.52266 D4 1.55023 -0.00000 -0.00005 -0.00002 -0.00007 1.55016 D5 3.02747 -0.00000 0.00005 -0.00000 0.00005 3.02752 D6 -1.14912 -0.00000 0.00005 -0.00000 0.00005 -1.14908 D7 0.93465 -0.00000 0.00005 -0.00001 0.00005 0.93470 D8 0.99395 0.00000 0.00001 0.00010 0.00011 0.99406 D9 3.10054 0.00000 0.00001 0.00010 0.00010 3.10064 D10 -1.09887 0.00000 0.00001 0.00010 0.00011 -1.09876 D11 -0.03642 -0.00000 -0.00001 -0.00004 -0.00005 -0.03647 D12 3.08430 -0.00000 0.00002 -0.00000 0.00002 3.08432 D13 -3.10727 -0.00000 -0.00003 0.00001 -0.00002 -3.10729 D14 0.01345 0.00000 0.00000 0.00005 0.00005 0.01350 D15 -0.23300 -0.00000 -0.00003 0.00001 -0.00002 -0.23302 D16 2.92887 0.00000 -0.00004 0.00004 0.00000 2.92888 D17 2.92906 -0.00000 -0.00006 -0.00003 -0.00009 2.92897 D18 -0.19226 -0.00000 -0.00007 0.00001 -0.00006 -0.19232 D19 -0.03664 0.00000 0.00001 0.00005 0.00006 -0.03658 D20 -3.10742 0.00000 0.00000 0.00006 0.00006 -3.10736 D21 3.08427 -0.00000 0.00002 0.00002 0.00004 3.08431 D22 0.01350 0.00000 0.00001 0.00003 0.00004 0.01353 D23 -1.52240 0.00000 0.00001 0.00007 0.00008 -1.52233 D24 2.71840 -0.00000 -0.00005 0.00007 0.00002 2.71842 D25 1.55038 0.00000 0.00002 0.00006 0.00008 1.55046 D26 -0.49200 -0.00000 -0.00004 0.00006 0.00002 -0.49197 D27 3.02817 0.00000 0.00013 0.00003 0.00016 3.02832 D28 -1.14846 0.00000 0.00013 0.00004 0.00017 -1.14830 D29 0.93534 0.00000 0.00013 0.00003 0.00016 0.93550 D30 0.99470 -0.00000 0.00007 0.00003 0.00009 0.99479 D31 3.10125 -0.00000 0.00007 0.00003 0.00010 3.10135 D32 -1.09813 -0.00000 0.00007 0.00003 0.00010 -1.09803 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.679073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 -DE/DX = 0.0 ! ! R2 R(1,6) 1.551 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5369 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1067 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3421 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4647 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3421 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0877 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5176 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1067 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5369 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0946 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0965 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0946 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.109 -DE/DX = 0.0 ! ! A2 A(2,1,20) 106.7484 -DE/DX = 0.0 ! ! A3 A(16,1,20) 107.5849 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6471 -DE/DX = 0.0 ! ! A5 A(1,2,15) 117.6393 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.595 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3423 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.8017 -DE/DX = 0.0 ! ! A9 A(4,3,14) 118.8454 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.343 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.8455 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8012 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6453 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.595 -DE/DX = 0.0 ! ! A15 A(6,5,12) 117.6408 -DE/DX = 0.0 ! ! A16 A(5,6,7) 106.7453 -DE/DX = 0.0 ! ! A17 A(5,6,8) 111.1164 -DE/DX = 0.0 ! ! A18 A(7,6,8) 107.579 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.9869 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.8191 -DE/DX = 0.0 ! ! A21 A(6,8,11) 110.7323 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.0227 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.4514 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.6515 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.9907 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.8171 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.7327 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0231 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4488 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.6513 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 155.7355 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -28.2028 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -87.24 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 88.8217 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 173.4614 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -65.84 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 53.5517 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 56.9491 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 177.6478 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -62.9605 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -2.0868 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 176.7176 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) -178.0334 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.7709 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -13.3497 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 167.812 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 167.8228 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -11.0155 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -2.0995 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -178.0421 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 176.7159 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.7733 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -87.2274 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 155.753 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 88.8303 -DE/DX = 0.0 ! ! D26 D(12,5,6,8) -28.1893 -DE/DX = 0.0 ! ! D27 D(5,6,8,9) 173.5011 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -65.8021 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 53.591 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 56.992 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 177.6888 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -62.9181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02756706 RMS(Int)= 0.00173566 Iteration 2 RMS(Cart)= 0.00011918 RMS(Int)= 0.00173487 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00173487 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173487 Iteration 1 RMS(Cart)= 0.00075858 RMS(Int)= 0.00004775 Iteration 2 RMS(Cart)= 0.00002088 RMS(Int)= 0.00004838 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026730 0.003353 0.004807 2 6 0 -0.008855 0.001057 1.521726 3 6 0 1.139601 -0.000440 2.217608 4 6 0 2.433392 -0.046842 1.529938 5 6 0 2.507523 -0.356629 0.225428 6 6 0 1.276043 -0.717537 -0.583666 7 1 0 1.122428 -1.806731 -0.461929 8 6 0 1.496855 -0.444235 -2.079892 9 1 0 0.662342 -0.804419 -2.689813 10 1 0 1.614818 0.630415 -2.266735 11 1 0 2.404801 -0.945281 -2.436139 12 1 0 3.473564 -0.420699 -0.272983 13 1 0 3.335613 0.155717 2.102748 14 1 0 1.128449 0.052795 3.303972 15 1 0 -0.966252 0.067667 2.036216 16 6 0 -1.340750 -0.584070 -0.534124 17 1 0 -1.418508 -0.484963 -1.621434 18 1 0 -1.423500 -1.648998 -0.283549 19 1 0 -2.204408 -0.070998 -0.094601 20 1 0 0.021271 1.062321 -0.313067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517026 0.000000 3 C 2.501366 1.342835 0.000000 4 C 2.894952 2.442731 1.465926 0.000000 5 C 2.569182 2.853154 2.442717 1.342837 0.000000 6 C 1.601000 2.569050 2.894820 2.501322 1.517046 7 H 2.194268 2.912523 3.231548 2.963675 2.119845 8 C 2.620614 3.929008 4.335100 3.750452 2.518654 9 H 2.896255 4.340087 4.995692 4.638625 3.479056 10 H 2.871897 4.169514 4.553366 3.942520 2.825252 11 H 3.573579 4.731383 4.914348 4.066667 2.727819 12 H 3.536814 3.940318 3.439048 2.114770 1.088924 13 H 3.966097 3.398084 2.204552 1.087725 2.114844 14 H 3.495908 2.114837 1.087724 2.204541 3.398074 15 H 2.239076 1.088919 2.114747 3.439042 3.940316 16 C 1.536931 2.518499 3.750305 4.335102 3.929103 17 H 2.195485 3.478906 4.638634 4.996021 4.340631 18 H 2.182746 2.825406 3.942463 4.553159 4.169199 19 H 2.181213 2.727299 4.066164 4.914154 4.731416 20 H 1.106690 2.119825 2.963856 3.231910 2.912875 6 7 8 9 10 6 C 0.000000 7 H 1.106690 0.000000 8 C 1.536927 2.148114 0.000000 9 H 2.195457 2.485915 1.094600 0.000000 10 H 2.182765 3.072369 1.097131 1.773402 0.000000 11 H 2.181196 2.506807 1.096505 1.766453 1.770759 12 H 2.239137 2.735805 2.678218 3.727100 2.921442 13 H 3.495887 3.914967 4.608194 5.571076 4.720049 14 H 3.965970 4.199986 5.419294 6.072687 5.621652 15 H 3.536695 3.757217 4.824032 5.074268 5.049158 16 C 2.620663 2.750883 3.234340 2.950919 3.634872 17 H 2.896836 3.089964 2.951472 2.360809 3.295686 18 H 2.871450 2.557040 3.634113 3.294565 4.284872 19 H 3.573617 3.770350 4.216638 3.935897 4.449341 20 H 2.194441 3.076714 2.751132 3.089435 2.557880 11 12 13 14 15 11 H 0.000000 12 H 2.469146 0.000000 13 H 4.762364 2.448548 0.000000 14 H 5.964403 4.303298 2.514976 0.000000 15 H 5.691398 5.028207 4.303281 2.448509 0.000000 16 C 4.216311 4.824158 5.419294 4.607984 2.677995 17 H 3.936156 5.074921 6.073028 5.570978 3.726706 18 H 4.448005 5.048770 5.621439 4.720048 2.921870 19 H 5.243279 5.691528 5.964192 4.761676 2.468327 20 H 3.770824 3.757564 4.200352 3.915094 2.735630 16 17 18 19 20 16 C 0.000000 17 H 1.094583 0.000000 18 H 1.097136 1.773397 0.000000 19 H 1.096508 1.766416 1.770763 0.000000 20 H 2.148155 2.485734 3.072375 2.507148 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7099052 2.1313833 1.2571205 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.6407361606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.88D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001535 -0.000073 -0.003370 Rot= 1.000000 0.000076 0.000022 0.000138 Ang= 0.02 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) = -312.045663970 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014040529 -0.005740217 -0.006367719 2 6 0.001989007 -0.000392803 -0.000661936 3 6 -0.000066710 -0.000049958 -0.000563975 4 6 -0.000431550 -0.000092142 -0.000360144 5 6 -0.001714209 0.000476036 0.001188016 6 6 -0.013830345 0.005805931 0.006778439 7 1 -0.000759566 0.000581815 0.000109194 8 6 -0.002520713 0.001592448 0.001332960 9 1 -0.000437677 -0.000007526 -0.000007542 10 1 0.000049768 -0.000033474 -0.000197801 11 1 0.000046021 -0.000136442 0.000337152 12 1 0.000065400 -0.000055320 -0.000055394 13 1 0.000012270 0.000034479 0.000085935 14 1 0.000066863 -0.000013423 0.000063488 15 1 -0.000089781 0.000049365 0.000015009 16 6 0.002706324 -0.001544665 -0.000997555 17 1 0.000234788 -0.000051773 -0.000380314 18 1 -0.000194658 -0.000007794 -0.000070676 19 1 0.000236173 0.000218479 0.000182574 20 1 0.000598066 -0.000633015 -0.000429712 ------------------------------------------------------------------- Cartesian Forces: Max 0.014040529 RMS 0.003096706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023204188 RMS 0.002953570 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00269 0.00312 0.00699 0.01159 0.01451 Eigenvalues --- 0.01741 0.01896 0.02269 0.02323 0.03454 Eigenvalues --- 0.04893 0.05857 0.06841 0.06865 0.06998 Eigenvalues --- 0.07010 0.11265 0.11607 0.15394 0.15975 Eigenvalues --- 0.15985 0.15994 0.15998 0.15998 0.16000 Eigenvalues --- 0.16034 0.16071 0.16218 0.20517 0.22024 Eigenvalues --- 0.24038 0.28684 0.28781 0.29490 0.30061 Eigenvalues --- 0.32584 0.32879 0.32959 0.33992 0.34003 Eigenvalues --- 0.34069 0.34132 0.34335 0.34471 0.34911 Eigenvalues --- 0.34938 0.35074 0.35082 0.39486 0.50512 Eigenvalues --- 0.57279 0.91984 1.404231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.32194250D-04 EMin= 2.69134358D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03480781 RMS(Int)= 0.00029734 Iteration 2 RMS(Cart)= 0.00052129 RMS(Int)= 0.00002767 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002767 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86676 -0.00045 0.00000 -0.00396 -0.00395 2.86281 R2 3.02545 -0.02320 0.00000 0.00000 0.00000 3.02545 R3 2.90438 -0.00158 0.00000 -0.00400 -0.00400 2.90038 R4 2.09134 -0.00046 0.00000 -0.00220 -0.00220 2.08914 R5 2.53759 -0.00045 0.00000 -0.00136 -0.00137 2.53622 R6 2.05776 0.00009 0.00000 0.00034 0.00034 2.05810 R7 2.77020 -0.00081 0.00000 -0.00217 -0.00218 2.76802 R8 2.05550 0.00006 0.00000 0.00017 0.00017 2.05567 R9 2.53759 -0.00043 0.00000 -0.00174 -0.00174 2.53585 R10 2.05550 0.00006 0.00000 0.00016 0.00016 2.05566 R11 2.86680 -0.00043 0.00000 -0.00474 -0.00473 2.86207 R12 2.05777 0.00009 0.00000 0.00047 0.00047 2.05824 R13 2.09134 -0.00046 0.00000 -0.00233 -0.00233 2.08902 R14 2.90437 -0.00159 0.00000 -0.00443 -0.00443 2.89995 R15 2.06849 0.00034 0.00000 0.00019 0.00019 2.06868 R16 2.07328 0.00001 0.00000 -0.00027 -0.00027 2.07301 R17 2.07209 -0.00001 0.00000 0.00055 0.00055 2.07265 R18 2.06846 0.00036 0.00000 0.00010 0.00010 2.06856 R19 2.07329 0.00001 0.00000 -0.00019 -0.00019 2.07310 R20 2.07210 -0.00001 0.00000 0.00052 0.00052 2.07262 A1 1.93920 0.00507 0.00000 0.00701 0.00695 1.94614 A2 1.86309 -0.00091 0.00000 0.00926 0.00915 1.87224 A3 1.87768 0.00008 0.00000 0.00843 0.00832 1.88600 A4 2.12735 -0.00204 0.00000 0.00377 0.00375 2.13110 A5 2.05104 0.00085 0.00000 -0.00147 -0.00146 2.04957 A6 2.10269 0.00114 0.00000 -0.00211 -0.00211 2.10059 A7 2.10803 -0.00268 0.00000 0.00092 0.00089 2.10891 A8 2.10453 0.00136 0.00000 0.00036 0.00038 2.10490 A9 2.07044 0.00131 0.00000 -0.00128 -0.00127 2.06917 A10 2.10800 -0.00265 0.00000 0.00011 0.00008 2.10808 A11 2.07046 0.00130 0.00000 -0.00074 -0.00073 2.06973 A12 2.10453 0.00134 0.00000 0.00062 0.00063 2.10517 A13 2.12726 -0.00199 0.00000 0.00199 0.00197 2.12923 A14 2.10272 0.00112 0.00000 -0.00140 -0.00139 2.10133 A15 2.05110 0.00081 0.00000 -0.00036 -0.00036 2.05074 A16 1.86309 -0.00091 0.00000 0.00872 0.00862 1.87171 A17 1.93936 0.00505 0.00000 0.00679 0.00673 1.94609 A18 1.87763 0.00008 0.00000 0.00761 0.00751 1.88514 A19 1.95455 -0.00026 0.00000 -0.00159 -0.00159 1.95296 A20 1.93416 0.00044 0.00000 0.00092 0.00092 1.93508 A21 1.93264 -0.00053 0.00000 -0.00043 -0.00043 1.93220 A22 1.88535 -0.00006 0.00000 0.00065 0.00065 1.88600 A23 1.87538 0.00035 0.00000 0.00059 0.00059 1.87596 A24 1.87887 0.00008 0.00000 -0.00007 -0.00007 1.87880 A25 1.95460 -0.00025 0.00000 -0.00105 -0.00105 1.95355 A26 1.93412 0.00043 0.00000 0.00089 0.00089 1.93501 A27 1.93265 -0.00054 0.00000 -0.00047 -0.00047 1.93218 A28 1.88536 -0.00006 0.00000 0.00056 0.00056 1.88591 A29 1.87534 0.00035 0.00000 0.00032 0.00032 1.87566 A30 1.87887 0.00008 0.00000 -0.00021 -0.00021 1.87866 D1 2.71846 -0.00181 0.00000 -0.04179 -0.04182 2.67664 D2 -0.49258 -0.00271 0.00000 -0.03884 -0.03887 -0.53144 D3 -1.52232 0.00046 0.00000 -0.02251 -0.02248 -1.54481 D4 1.54982 -0.00043 0.00000 -0.01956 -0.01953 1.53029 D5 3.02752 0.00089 0.00000 0.01126 0.01128 3.03881 D6 -1.14908 0.00094 0.00000 0.01187 0.01189 -1.13719 D7 0.93470 0.00098 0.00000 0.01188 0.01190 0.94661 D8 0.99406 -0.00084 0.00000 -0.00868 -0.00870 0.98535 D9 3.10064 -0.00078 0.00000 -0.00807 -0.00809 3.09255 D10 -1.09876 -0.00075 0.00000 -0.00806 -0.00808 -1.10685 D11 -0.03728 -0.00226 0.00000 0.00124 0.00124 -0.03603 D12 3.08296 -0.00252 0.00000 0.00109 0.00109 3.08406 D13 -3.10740 -0.00133 0.00000 -0.00183 -0.00183 -3.10923 D14 0.01284 -0.00158 0.00000 -0.00198 -0.00198 0.01086 D15 -0.23490 -0.00246 0.00000 0.00651 0.00652 -0.22838 D16 2.92754 -0.00222 0.00000 0.00721 0.00721 2.93475 D17 2.92764 -0.00221 0.00000 0.00664 0.00665 2.93429 D18 -0.19311 -0.00197 0.00000 0.00734 0.00734 -0.18577 D19 -0.03738 -0.00227 0.00000 0.00284 0.00284 -0.03455 D20 -3.10747 -0.00133 0.00000 -0.00107 -0.00107 -3.10854 D21 3.08296 -0.00252 0.00000 0.00211 0.00211 3.08507 D22 0.01287 -0.00158 0.00000 -0.00179 -0.00179 0.01108 D23 -1.52199 0.00046 0.00000 -0.02096 -0.02094 -1.54293 D24 2.71876 -0.00181 0.00000 -0.03882 -0.03885 2.67991 D25 1.55012 -0.00044 0.00000 -0.01722 -0.01719 1.53293 D26 -0.49231 -0.00270 0.00000 -0.03508 -0.03510 -0.52741 D27 3.02832 0.00088 0.00000 0.01006 0.01007 3.03840 D28 -1.14830 0.00094 0.00000 0.01044 0.01046 -1.13784 D29 0.93550 0.00097 0.00000 0.01067 0.01069 0.94619 D30 0.99479 -0.00083 0.00000 -0.00863 -0.00865 0.98614 D31 3.10135 -0.00078 0.00000 -0.00825 -0.00826 3.09309 D32 -1.09803 -0.00074 0.00000 -0.00801 -0.00803 -1.10607 Item Value Threshold Converged? Maximum Force 0.005075 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.098395 0.001800 NO RMS Displacement 0.034766 0.001200 NO Predicted change in Energy=-2.185004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025598 0.010317 0.001732 2 6 0 -0.005632 0.029293 1.516416 3 6 0 1.140346 0.015825 2.214854 4 6 0 2.434257 -0.063508 1.532899 5 6 0 2.506396 -0.384442 0.231926 6 6 0 1.273753 -0.721273 -0.581076 7 1 0 1.098814 -1.807742 -0.476095 8 6 0 1.481549 -0.415870 -2.070539 9 1 0 0.635432 -0.752351 -2.678187 10 1 0 1.610902 0.661078 -2.234352 11 1 0 2.379523 -0.919860 -2.448169 12 1 0 3.473521 -0.471706 -0.261378 13 1 0 3.338257 0.123432 2.108365 14 1 0 1.128051 0.083801 3.300473 15 1 0 -0.962001 0.118793 2.029724 16 6 0 -1.321544 -0.611672 -0.536143 17 1 0 -1.389878 -0.535635 -1.625995 18 1 0 -1.387975 -1.672464 -0.264493 19 1 0 -2.198599 -0.105234 -0.115163 20 1 0 0.018123 1.060699 -0.340284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514934 0.000000 3 C 2.501473 1.342112 0.000000 4 C 2.898415 2.441709 1.464774 0.000000 5 C 2.572900 2.851556 2.440964 1.341914 0.000000 6 C 1.601000 2.568978 2.894535 2.499663 1.514541 7 H 2.190424 2.926533 3.250896 2.976880 2.123290 8 C 2.597582 3.908468 4.320575 3.743872 2.520446 9 H 2.863667 4.314698 4.978642 4.630715 3.479170 10 H 2.846347 4.132867 4.520310 3.923661 2.824455 11 H 3.556944 4.723112 4.914758 4.072498 2.735997 12 H 3.541949 3.939043 3.437021 2.113321 1.089172 13 H 3.970670 3.397185 2.203119 1.087807 2.114462 14 H 3.495426 2.114491 1.087815 2.202770 3.396331 15 H 2.236374 1.089099 2.112993 3.437243 3.938921 16 C 1.534815 2.521003 3.744681 4.322900 3.910842 17 H 2.192901 3.479946 4.632306 4.982522 4.319222 18 H 2.181444 2.824621 3.922994 4.519825 4.131774 19 H 2.179209 2.736650 4.073351 4.917440 4.726035 20 H 1.105527 2.124076 2.979912 3.257355 2.933830 6 7 8 9 10 6 C 0.000000 7 H 1.105459 0.000000 8 C 1.534585 2.150825 0.000000 9 H 2.192326 2.485515 1.094700 0.000000 10 H 2.181257 3.073886 1.096988 1.773785 0.000000 11 H 2.179037 2.513489 1.096799 1.767150 1.770836 12 H 2.236843 2.733190 2.691493 3.738245 2.940267 13 H 3.494109 3.927336 4.604504 5.566268 4.704467 14 H 3.966837 4.223891 5.405776 6.056914 5.585757 15 H 3.538444 3.773277 4.803015 5.047287 5.009615 16 C 2.597999 2.700431 3.201569 2.904807 3.619814 17 H 2.867272 3.022270 2.908102 2.292587 3.287385 18 H 2.844255 2.499439 3.615937 3.281266 4.280073 19 H 3.557219 3.728504 4.178933 3.875511 4.426115 20 H 2.193174 3.068272 2.704747 3.022253 2.506818 11 12 13 14 15 11 H 0.000000 12 H 2.485906 0.000000 13 H 4.771754 2.447073 0.000000 14 H 5.968284 4.300768 2.511515 0.000000 15 H 5.682966 5.027096 4.300980 2.446293 0.000000 16 C 4.177167 4.804970 5.408101 4.604761 2.691936 17 H 3.877110 5.051625 6.060947 5.567204 3.738399 18 H 4.419151 5.007591 5.585067 4.703598 2.941680 19 H 5.202474 5.685827 5.971026 4.771678 2.485941 20 H 3.733899 3.780776 4.230561 3.929553 2.732173 16 17 18 19 20 16 C 0.000000 17 H 1.094636 0.000000 18 H 1.097035 1.773717 0.000000 19 H 1.096781 1.766886 1.770768 0.000000 20 H 2.151719 2.486725 3.074579 2.514744 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7359701 2.1289174 1.2653650 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1976489077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.66D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001541 0.001947 0.000822 Rot= 1.000000 0.000210 0.000075 0.000440 Ang= 0.06 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 Symmetry not 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) = -312.045892640 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015879450 -0.008853679 -0.006331465 2 6 0.000034125 0.000057431 -0.000114232 3 6 0.000053253 0.000053206 -0.000010076 4 6 0.000029509 0.000007580 0.000191729 5 6 -0.000340065 0.000208315 0.000124843 6 6 -0.015482941 0.008644328 0.006677261 7 1 0.000107099 -0.000008066 -0.000076850 8 6 -0.000119641 -0.000030925 0.000072736 9 1 -0.000094901 0.000038046 -0.000080794 10 1 0.000050740 -0.000044121 -0.000019788 11 1 -0.000034607 0.000011272 -0.000144507 12 1 0.000006497 -0.000105370 -0.000083868 13 1 0.000013924 0.000044531 -0.000042107 14 1 -0.000091453 -0.000077653 -0.000004946 15 1 -0.000132787 0.000106681 0.000049164 16 6 0.000236109 0.000049275 0.000010387 17 1 0.000049283 -0.000038094 -0.000147862 18 1 -0.000036781 0.000081370 0.000020895 19 1 -0.000081328 -0.000017587 -0.000073308 20 1 -0.000045482 -0.000126539 -0.000017214 ------------------------------------------------------------------- Cartesian Forces: Max 0.015879450 RMS 0.003488487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018938821 RMS 0.002136367 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-04 DEPred=-2.19D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 1.2613D-01 2.9240D-01 Trust test= 1.05D+00 RLast= 9.75D-02 DXMaxT set to 1.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00312 0.00686 0.01159 0.01452 Eigenvalues --- 0.01740 0.01894 0.02262 0.02324 0.03347 Eigenvalues --- 0.04905 0.05987 0.06848 0.06890 0.07001 Eigenvalues --- 0.07009 0.11456 0.11690 0.15399 0.15975 Eigenvalues --- 0.15980 0.15994 0.15998 0.15999 0.16006 Eigenvalues --- 0.16037 0.16100 0.16300 0.20326 0.22023 Eigenvalues --- 0.24084 0.28616 0.28830 0.29229 0.29971 Eigenvalues --- 0.31650 0.32839 0.32961 0.33998 0.34003 Eigenvalues --- 0.34069 0.34139 0.34321 0.34399 0.34905 Eigenvalues --- 0.34941 0.35074 0.35082 0.38540 0.50528 Eigenvalues --- 0.57228 0.92125 1.397461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.75770919D-05 EMin= 2.68989884D-03 Quartic linear search produced a step of 0.05541. Iteration 1 RMS(Cart)= 0.01295113 RMS(Int)= 0.00012935 Iteration 2 RMS(Cart)= 0.00014795 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 -0.00036 -0.00022 -0.00215 -0.00237 2.86044 R2 3.02545 -0.01894 0.00000 0.00000 0.00000 3.02545 R3 2.90038 -0.00010 -0.00022 -0.00047 -0.00070 2.89968 R4 2.08914 -0.00012 -0.00012 -0.00051 -0.00063 2.08851 R5 2.53622 -0.00061 -0.00008 -0.00081 -0.00088 2.53534 R6 2.05810 0.00015 0.00002 0.00045 0.00047 2.05857 R7 2.76802 -0.00031 -0.00012 0.00024 0.00011 2.76813 R8 2.05567 -0.00001 0.00001 -0.00000 0.00001 2.05568 R9 2.53585 0.00037 -0.00010 0.00101 0.00091 2.53676 R10 2.05566 -0.00000 0.00001 0.00002 0.00003 2.05568 R11 2.86207 0.00043 -0.00026 0.00058 0.00031 2.86238 R12 2.05824 0.00005 0.00003 0.00017 0.00020 2.05843 R13 2.08902 -0.00002 -0.00013 -0.00021 -0.00034 2.08867 R14 2.89995 0.00014 -0.00025 0.00041 0.00016 2.90011 R15 2.06868 0.00011 0.00001 0.00030 0.00031 2.06899 R16 2.07301 -0.00003 -0.00001 -0.00014 -0.00015 2.07285 R17 2.07265 0.00002 0.00003 0.00013 0.00016 2.07281 R18 2.06856 0.00014 0.00001 0.00036 0.00036 2.06893 R19 2.07310 -0.00007 -0.00001 -0.00023 -0.00024 2.07285 R20 2.07262 0.00003 0.00003 0.00016 0.00019 2.07281 A1 1.94614 0.00075 0.00038 0.00193 0.00231 1.94846 A2 1.87224 -0.00009 0.00051 0.00056 0.00106 1.87330 A3 1.88600 -0.00022 0.00046 -0.00115 -0.00070 1.88530 A4 2.13110 -0.00183 0.00021 -0.00417 -0.00397 2.12713 A5 2.04957 0.00090 -0.00008 0.00202 0.00194 2.05151 A6 2.10059 0.00093 -0.00012 0.00215 0.00204 2.10262 A7 2.10891 -0.00197 0.00005 -0.00207 -0.00203 2.10688 A8 2.10490 0.00090 0.00002 0.00048 0.00051 2.10541 A9 2.06917 0.00107 -0.00007 0.00153 0.00147 2.07064 A10 2.10808 -0.00111 0.00000 0.00210 0.00209 2.11017 A11 2.06973 0.00059 -0.00004 -0.00083 -0.00087 2.06886 A12 2.10517 0.00052 0.00004 -0.00119 -0.00116 2.10401 A13 2.12923 -0.00008 0.00011 0.00418 0.00428 2.13351 A14 2.10133 0.00014 -0.00008 -0.00157 -0.00164 2.09969 A15 2.05074 -0.00006 -0.00002 -0.00283 -0.00285 2.04789 A16 1.87171 -0.00016 0.00048 -0.00086 -0.00039 1.87133 A17 1.94609 0.00070 0.00037 0.00144 0.00181 1.94790 A18 1.88514 -0.00017 0.00042 -0.00159 -0.00118 1.88397 A19 1.95296 0.00001 -0.00009 -0.00000 -0.00009 1.95287 A20 1.93508 -0.00000 0.00005 -0.00037 -0.00031 1.93477 A21 1.93220 0.00020 -0.00002 0.00175 0.00173 1.93393 A22 1.88600 -0.00004 0.00004 -0.00045 -0.00042 1.88558 A23 1.87596 -0.00008 0.00003 -0.00044 -0.00041 1.87556 A24 1.87880 -0.00009 -0.00000 -0.00056 -0.00057 1.87823 A25 1.95355 -0.00007 -0.00006 -0.00057 -0.00063 1.95292 A26 1.93501 0.00000 0.00005 -0.00024 -0.00019 1.93482 A27 1.93218 0.00016 -0.00003 0.00143 0.00141 1.93359 A28 1.88591 -0.00000 0.00003 -0.00019 -0.00016 1.88575 A29 1.87566 -0.00003 0.00002 -0.00014 -0.00012 1.87554 A30 1.87866 -0.00006 -0.00001 -0.00032 -0.00033 1.87833 D1 2.67664 -0.00013 -0.00232 0.00278 0.00046 2.67711 D2 -0.53144 -0.00002 -0.00215 0.00288 0.00073 -0.53071 D3 -1.54481 -0.00003 -0.00125 0.00281 0.00157 -1.54324 D4 1.53029 0.00008 -0.00108 0.00292 0.00184 1.53213 D5 3.03881 0.00017 0.00063 0.01836 0.01898 3.05779 D6 -1.13719 0.00012 0.00066 0.01755 0.01821 -1.11897 D7 0.94661 0.00015 0.00066 0.01793 0.01859 0.96520 D8 0.98535 -0.00001 -0.00048 0.01727 0.01679 1.00214 D9 3.09255 -0.00006 -0.00045 0.01647 0.01602 3.10857 D10 -1.10685 -0.00004 -0.00045 0.01685 0.01640 -1.09044 D11 -0.03603 0.00022 0.00007 0.00574 0.00581 -0.03023 D12 3.08406 0.00026 0.00006 0.00274 0.00280 3.08686 D13 -3.10923 0.00011 -0.00010 0.00565 0.00555 -3.10369 D14 0.01086 0.00016 -0.00011 0.00265 0.00254 0.01340 D15 -0.22838 0.00028 0.00036 0.00031 0.00067 -0.22771 D16 2.93475 0.00010 0.00040 -0.00351 -0.00311 2.93165 D17 2.93429 0.00024 0.00037 0.00326 0.00363 2.93791 D18 -0.18577 0.00006 0.00041 -0.00056 -0.00015 -0.18592 D19 -0.03455 -0.00005 0.00016 -0.00538 -0.00523 -0.03977 D20 -3.10854 -0.00009 -0.00006 -0.00125 -0.00131 -3.10985 D21 3.08507 0.00014 0.00012 -0.00148 -0.00137 3.08370 D22 0.01108 0.00010 -0.00010 0.00265 0.00255 0.01363 D23 -1.54293 -0.00007 -0.00116 -0.00686 -0.00802 -1.55095 D24 2.67991 -0.00016 -0.00215 -0.00522 -0.00737 2.67254 D25 1.53293 -0.00003 -0.00095 -0.01084 -0.01179 1.52114 D26 -0.52741 -0.00011 -0.00194 -0.00920 -0.01114 -0.53855 D27 3.03840 0.00013 0.00056 0.01788 0.01844 3.05684 D28 -1.13784 0.00008 0.00058 0.01705 0.01763 -1.12021 D29 0.94619 0.00009 0.00059 0.01724 0.01784 0.96403 D30 0.98614 0.00003 -0.00048 0.01907 0.01859 1.00474 D31 3.09309 -0.00002 -0.00046 0.01824 0.01778 3.11087 D32 -1.10607 -0.00000 -0.00045 0.01844 0.01799 -1.08807 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.046087 0.001800 NO RMS Displacement 0.012970 0.001200 NO Predicted change in Energy=-1.960751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021943 0.003656 0.007631 2 6 0 -0.007289 0.030434 1.521004 3 6 0 1.138522 0.016113 2.218799 4 6 0 2.430783 -0.064494 1.533745 5 6 0 2.502294 -0.384752 0.232073 6 6 0 1.273424 -0.727554 -0.584447 7 1 0 1.109304 -1.816258 -0.487338 8 6 0 1.477103 -0.410968 -2.072231 9 1 0 0.625340 -0.735243 -2.678919 10 1 0 1.613806 0.666316 -2.227075 11 1 0 2.369259 -0.917879 -2.459860 12 1 0 3.470065 -0.470817 -0.260403 13 1 0 3.335640 0.124685 2.107154 14 1 0 1.127362 0.087052 3.304246 15 1 0 -0.964375 0.125954 2.032414 16 6 0 -1.317163 -0.614956 -0.534818 17 1 0 -1.369641 -0.560023 -1.627007 18 1 0 -1.398343 -1.669306 -0.243335 19 1 0 -2.195063 -0.091777 -0.136411 20 1 0 0.028612 1.051299 -0.340709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513681 0.000000 3 C 2.497219 1.341643 0.000000 4 C 2.889556 2.439953 1.464833 0.000000 5 C 2.563788 2.851619 2.442877 1.342397 0.000000 6 C 1.601000 2.578313 2.903348 2.503171 1.514707 7 H 2.199274 2.947964 3.268274 2.983247 2.123012 8 C 2.597091 3.912748 4.325503 3.746013 2.522205 9 H 2.860507 4.315766 4.981520 4.632070 3.481332 10 H 2.847579 4.132843 4.518236 3.917308 2.818078 11 H 3.557469 4.732289 4.927160 4.084229 2.747439 12 H 3.534273 3.939119 3.437970 2.112858 1.089275 13 H 3.961820 3.395237 2.202630 1.087821 2.114220 14 H 3.492209 2.114377 1.087819 2.203758 3.398718 15 H 2.236712 1.089347 2.113996 3.436865 3.939523 16 C 1.534447 2.521647 3.743133 4.316140 3.902482 17 H 2.192274 3.480606 4.627423 4.967809 4.298695 18 H 2.180886 2.817276 3.916430 4.516153 4.134133 19 H 2.179978 2.747419 4.083068 4.918192 4.720887 20 H 1.105193 2.123542 2.975667 3.244842 2.917092 6 7 8 9 10 6 C 0.000000 7 H 1.105279 0.000000 8 C 1.534671 2.149884 0.000000 9 H 2.192461 2.491153 1.094863 0.000000 10 H 2.181046 3.073171 1.096908 1.773583 0.000000 11 H 2.180425 2.507073 1.096885 1.767087 1.770472 12 H 2.235207 2.726702 2.694105 3.743208 2.933695 13 H 3.496250 3.931314 4.605253 5.567020 4.695063 14 H 3.975783 4.242526 5.410809 6.060236 5.582802 15 H 3.547419 3.797563 4.805956 5.046337 5.008219 16 C 2.593508 2.707974 3.195806 2.895679 3.618836 17 H 2.846189 3.003688 2.885202 2.262116 3.280998 18 H 2.853347 2.523772 3.632694 3.301490 4.296905 19 H 3.554623 3.743771 4.163422 3.851372 4.410563 20 H 2.184785 3.067944 2.689707 3.002506 2.493879 11 12 13 14 15 11 H 0.000000 12 H 2.499850 0.000000 13 H 4.783143 2.444999 0.000000 14 H 5.981397 4.301883 2.512158 0.000000 15 H 5.690626 5.027664 4.300665 2.448353 0.000000 16 C 4.169803 4.797253 5.401450 4.605098 2.695197 17 H 3.847217 5.029743 6.045863 5.565158 3.745153 18 H 4.435363 5.013787 5.581559 4.695669 2.930925 19 H 5.187860 5.679147 5.972363 4.786293 2.503158 20 H 3.721168 3.763892 4.217474 3.927177 2.733861 16 17 18 19 20 16 C 0.000000 17 H 1.094829 0.000000 18 H 1.096907 1.773663 0.000000 19 H 1.096883 1.767046 1.770535 0.000000 20 H 2.150627 2.491191 3.073659 2.508603 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7403048 2.1275417 1.2660693 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2509234266 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001586 -0.002539 0.002358 Rot= 1.000000 -0.000165 -0.000102 -0.000268 Ang= -0.04 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 Symmetry not 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) = -312.045865819 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014701724 -0.009046691 -0.008901900 2 6 0.000313812 -0.000408207 -0.000303834 3 6 0.000276945 0.000124934 0.000245574 4 6 -0.000066978 -0.000033339 -0.000176721 5 6 0.000662748 -0.000481201 -0.000198660 6 6 -0.014578508 0.009293182 0.008718233 7 1 -0.000558563 0.000117158 0.000191274 8 6 -0.000087069 0.000158898 0.000067265 9 1 0.000065584 -0.000009424 -0.000014141 10 1 -0.000001719 0.000018871 -0.000039360 11 1 -0.000038743 -0.000018912 0.000086354 12 1 0.000169129 -0.000024020 0.000073042 13 1 0.000036285 0.000009094 -0.000089250 14 1 0.000042841 -0.000016244 -0.000021616 15 1 0.000024661 -0.000072486 -0.000174404 16 6 -0.000434343 0.000171284 0.000256084 17 1 -0.000048746 0.000004730 0.000082080 18 1 0.000013574 -0.000026880 -0.000028982 19 1 -0.000076296 -0.000078687 -0.000021632 20 1 -0.000416337 0.000317939 0.000250594 ------------------------------------------------------------------- Cartesian Forces: Max 0.014701724 RMS 0.003546196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018305253 RMS 0.002233559 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.68D-05 DEPred=-1.96D-05 R=-1.37D+00 Trust test=-1.37D+00 RLast= 6.65D-02 DXMaxT set to 6.31D-02 ITU= -1 1 0 Eigenvalues --- 0.00223 0.00310 0.00608 0.01178 0.01465 Eigenvalues --- 0.01760 0.01880 0.02264 0.02352 0.03396 Eigenvalues --- 0.05053 0.06845 0.06888 0.06983 0.07001 Eigenvalues --- 0.09192 0.11473 0.14048 0.15355 0.15891 Eigenvalues --- 0.15989 0.15994 0.15999 0.16001 0.16009 Eigenvalues --- 0.16095 0.16209 0.16357 0.19828 0.22032 Eigenvalues --- 0.25184 0.28078 0.28880 0.28914 0.29814 Eigenvalues --- 0.31032 0.32856 0.33048 0.33999 0.34004 Eigenvalues --- 0.34075 0.34137 0.34294 0.34377 0.34900 Eigenvalues --- 0.34952 0.35074 0.35082 0.37960 0.51455 Eigenvalues --- 0.57115 1.31257 1.489671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.06715916D-05. DidBck=T Rises=T En-DIIS coefs: 0.39816 0.60184 Iteration 1 RMS(Cart)= 0.00925581 RMS(Int)= 0.00004208 Iteration 2 RMS(Cart)= 0.00005748 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86044 0.00161 0.00143 -0.00062 0.00081 2.86125 R2 3.02545 -0.01831 -0.00000 0.00000 -0.00000 3.02545 R3 2.89968 0.00033 0.00042 -0.00030 0.00011 2.89980 R4 2.08851 0.00020 0.00038 -0.00044 -0.00006 2.08846 R5 2.53534 0.00170 0.00053 0.00019 0.00072 2.53606 R6 2.05857 -0.00011 -0.00028 0.00036 0.00008 2.05865 R7 2.76813 -0.00054 -0.00007 -0.00042 -0.00049 2.76764 R8 2.05568 -0.00002 -0.00000 -0.00003 -0.00004 2.05564 R9 2.53676 -0.00219 -0.00055 -0.00028 -0.00083 2.53593 R10 2.05568 -0.00002 -0.00002 -0.00002 -0.00004 2.05564 R11 2.86238 -0.00116 -0.00019 -0.00098 -0.00117 2.86121 R12 2.05843 0.00012 -0.00012 0.00030 0.00018 2.05861 R13 2.08867 -0.00002 0.00020 -0.00035 -0.00015 2.08853 R14 2.90011 -0.00007 -0.00010 -0.00002 -0.00012 2.89999 R15 2.06899 -0.00004 -0.00019 0.00010 -0.00009 2.06890 R16 2.07285 0.00002 0.00009 -0.00016 -0.00007 2.07279 R17 2.07281 -0.00005 -0.00010 0.00006 -0.00003 2.07278 R18 2.06893 -0.00008 -0.00022 0.00027 0.00006 2.06898 R19 2.07285 0.00002 0.00015 -0.00029 -0.00015 2.07271 R20 2.07281 0.00002 -0.00012 0.00014 0.00002 2.07283 A1 1.94846 -0.00098 -0.00139 0.00107 -0.00032 1.94813 A2 1.87330 -0.00001 -0.00064 -0.00046 -0.00110 1.87220 A3 1.88530 0.00010 0.00042 -0.00159 -0.00117 1.88414 A4 2.12713 0.00293 0.00239 0.00157 0.00396 2.13109 A5 2.05151 -0.00161 -0.00117 -0.00128 -0.00245 2.04907 A6 2.10262 -0.00131 -0.00123 -0.00033 -0.00155 2.10107 A7 2.10688 0.00043 0.00122 0.00102 0.00224 2.10912 A8 2.10541 -0.00016 -0.00031 -0.00088 -0.00119 2.10423 A9 2.07064 -0.00026 -0.00088 -0.00006 -0.00095 2.06969 A10 2.11017 -0.00324 -0.00126 -0.00026 -0.00152 2.10866 A11 2.06886 0.00170 0.00052 0.00048 0.00100 2.06986 A12 2.10401 0.00154 0.00070 -0.00022 0.00048 2.10449 A13 2.13351 -0.00421 -0.00258 -0.00074 -0.00332 2.13019 A14 2.09969 0.00194 0.00099 0.00082 0.00181 2.10150 A15 2.04789 0.00228 0.00172 -0.00005 0.00167 2.04956 A16 1.87133 0.00031 0.00023 0.00189 0.00212 1.87344 A17 1.94790 -0.00024 -0.00109 0.00191 0.00082 1.94873 A18 1.88397 0.00015 0.00071 0.00101 0.00171 1.88568 A19 1.95287 0.00007 0.00005 0.00025 0.00031 1.95318 A20 1.93477 0.00008 0.00019 0.00004 0.00023 1.93500 A21 1.93393 -0.00015 -0.00104 0.00113 0.00009 1.93402 A22 1.88558 -0.00003 0.00025 -0.00041 -0.00016 1.88542 A23 1.87556 0.00000 0.00024 -0.00056 -0.00032 1.87524 A24 1.87823 0.00003 0.00034 -0.00054 -0.00020 1.87804 A25 1.95292 0.00004 0.00038 -0.00027 0.00011 1.95304 A26 1.93482 -0.00004 0.00011 -0.00015 -0.00004 1.93479 A27 1.93359 0.00015 -0.00085 0.00145 0.00060 1.93419 A28 1.88575 -0.00003 0.00010 -0.00034 -0.00024 1.88551 A29 1.87554 -0.00007 0.00007 -0.00027 -0.00020 1.87534 A30 1.87833 -0.00005 0.00020 -0.00047 -0.00028 1.87806 D1 2.67711 0.00005 -0.00028 -0.00770 -0.00798 2.66913 D2 -0.53071 0.00023 -0.00044 -0.00829 -0.00873 -0.53944 D3 -1.54324 -0.00039 -0.00094 -0.00931 -0.01025 -1.55349 D4 1.53213 -0.00021 -0.00110 -0.00990 -0.01100 1.52113 D5 3.05779 -0.00027 -0.01142 0.01637 0.00495 3.06273 D6 -1.11897 -0.00031 -0.01096 0.01566 0.00470 -1.11428 D7 0.96520 -0.00030 -0.01119 0.01591 0.00472 0.96992 D8 1.00214 0.00025 -0.01011 0.01730 0.00719 1.00934 D9 3.10857 0.00021 -0.00964 0.01658 0.00694 3.11551 D10 -1.09044 0.00022 -0.00987 0.01683 0.00696 -1.08348 D11 -0.03023 -0.00018 -0.00349 -0.00112 -0.00461 -0.03484 D12 3.08686 0.00036 -0.00169 0.00275 0.00107 3.08793 D13 -3.10369 -0.00036 -0.00334 -0.00048 -0.00382 -3.10750 D14 0.01340 0.00018 -0.00153 0.00339 0.00186 0.01526 D15 -0.22771 0.00071 -0.00040 0.00153 0.00113 -0.22658 D16 2.93165 0.00087 0.00187 0.00152 0.00339 2.93504 D17 2.93791 0.00018 -0.00218 -0.00226 -0.00444 2.93347 D18 -0.18592 0.00034 0.00009 -0.00226 -0.00217 -0.18809 D19 -0.03977 0.00098 0.00315 0.00341 0.00655 -0.03322 D20 -3.10985 0.00056 0.00079 0.00281 0.00359 -3.10626 D21 3.08370 0.00082 0.00082 0.00342 0.00424 3.08795 D22 0.01363 0.00040 -0.00153 0.00282 0.00129 0.01491 D23 -1.55095 0.00009 0.00483 -0.00500 -0.00017 -1.55112 D24 2.67254 -0.00015 0.00444 -0.00846 -0.00402 2.66852 D25 1.52114 0.00050 0.00710 -0.00438 0.00272 1.52386 D26 -0.53855 0.00026 0.00671 -0.00784 -0.00113 -0.53969 D27 3.05684 0.00012 -0.01110 0.01605 0.00496 3.06179 D28 -1.12021 0.00018 -0.01061 0.01573 0.00513 -1.11509 D29 0.96403 0.00017 -0.01073 0.01583 0.00509 0.96912 D30 1.00474 -0.00022 -0.01119 0.01203 0.00084 1.00558 D31 3.11087 -0.00015 -0.01070 0.01172 0.00101 3.11189 D32 -1.08807 -0.00016 -0.01083 0.01181 0.00098 -1.08710 Item Value Threshold Converged? Maximum Force 0.003739 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.031323 0.001800 NO RMS Displacement 0.009263 0.001200 NO Predicted change in Energy=-4.024291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024912 0.008198 0.002600 2 6 0 -0.005164 0.033760 1.516363 3 6 0 1.140568 0.019388 2.215023 4 6 0 2.434337 -0.065922 1.533949 5 6 0 2.506706 -0.389418 0.233580 6 6 0 1.274769 -0.721792 -0.581476 7 1 0 1.098083 -1.808347 -0.483244 8 6 0 1.478016 -0.405926 -2.069408 9 1 0 0.620691 -0.718667 -2.674229 10 1 0 1.627885 0.669666 -2.223573 11 1 0 2.362531 -0.923501 -2.460390 12 1 0 3.474191 -0.483112 -0.258277 13 1 0 3.338730 0.120108 2.109080 14 1 0 1.127401 0.088610 3.300539 15 1 0 -0.961782 0.129345 2.028726 16 6 0 -1.317056 -0.620766 -0.535433 17 1 0 -1.371944 -0.569962 -1.627733 18 1 0 -1.390634 -1.674616 -0.240438 19 1 0 -2.198068 -0.102548 -0.137382 20 1 0 0.013350 1.056986 -0.343764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514108 0.000000 3 C 2.500658 1.342027 0.000000 4 C 2.898005 2.441600 1.464574 0.000000 5 C 2.573041 2.852035 2.441223 1.341956 0.000000 6 C 1.601000 2.570995 2.896164 2.499957 1.514087 7 H 2.190205 2.934100 3.259305 2.981725 2.124010 8 C 2.592972 3.905240 4.318693 3.743572 2.522346 9 H 2.847903 4.303360 4.971900 4.628623 3.481496 10 H 2.850459 4.130175 4.512369 3.912854 2.816307 11 H 3.554471 4.726193 4.923589 4.085994 2.750184 12 H 3.543045 3.939850 3.437370 2.113627 1.089371 13 H 3.970374 3.397116 2.203017 1.087800 2.114091 14 H 3.494381 2.114000 1.087800 2.202908 3.396650 15 H 2.235529 1.089390 2.113451 3.437522 3.939806 16 C 1.534507 2.521771 3.743625 4.320086 3.907180 17 H 2.192430 3.481079 4.628913 4.973738 4.305927 18 H 2.180855 2.815036 3.912279 4.512954 4.131064 19 H 2.180474 2.749960 4.085972 4.924821 4.728087 20 H 1.105164 2.123065 2.982386 3.263113 2.939767 6 7 8 9 10 6 C 0.000000 7 H 1.105201 0.000000 8 C 1.534608 2.151058 0.000000 9 H 2.192589 2.493136 1.094816 0.000000 10 H 2.181130 3.074083 1.096871 1.773415 0.000000 11 H 2.180420 2.508165 1.096867 1.766831 1.770302 12 H 2.235818 2.729972 2.696455 3.746302 2.932598 13 H 3.493970 3.931868 4.604208 5.565189 4.690510 14 H 3.968439 4.232768 5.404057 6.050315 5.577089 15 H 3.541151 3.782550 4.799357 5.033998 5.008030 16 C 2.594202 2.691834 3.195569 2.887715 3.631488 17 H 2.850052 2.990734 2.888643 2.255629 3.300102 18 H 2.851062 2.504107 3.630958 3.298879 4.305803 19 H 3.555457 3.727463 4.163935 3.841952 4.425655 20 H 2.193567 3.066958 2.695033 2.992135 2.508071 11 12 13 14 15 11 H 0.000000 12 H 2.505800 0.000000 13 H 4.787708 2.446754 0.000000 14 H 5.978146 4.301100 2.512079 0.000000 15 H 5.684339 5.028254 4.301272 2.446191 0.000000 16 C 4.163708 4.801230 5.405431 4.603615 2.695144 17 H 3.842475 5.036664 6.052307 5.564918 3.745258 18 H 4.424772 5.008645 5.577469 4.689135 2.930409 19 H 5.183569 5.686296 5.979322 4.786918 2.504836 20 H 3.731097 3.789014 4.237020 3.931896 2.727657 16 17 18 19 20 16 C 0.000000 17 H 1.094858 0.000000 18 H 1.096830 1.773470 0.000000 19 H 1.096894 1.766947 1.770302 0.000000 20 H 2.149783 2.492905 3.073027 2.505490 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7402187 2.1276970 1.2667058 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2685158805 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001820 0.001455 -0.001250 Rot= 1.000000 0.000038 0.000053 -0.000030 Ang= 0.01 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 Symmetry not 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) = -312.045896555 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015663113 -0.008792496 -0.006723546 2 6 -0.000287540 0.000060941 0.000045846 3 6 -0.000129428 -0.000051993 0.000118742 4 6 0.000163176 0.000013062 0.000016335 5 6 -0.000003438 -0.000014991 -0.000193131 6 6 -0.015967334 0.008974141 0.006743761 7 1 0.000179704 -0.000130732 -0.000074249 8 6 0.000481751 -0.000168296 -0.000131430 9 1 0.000051684 -0.000024689 0.000021681 10 1 -0.000030638 0.000034523 0.000034918 11 1 0.000024574 0.000017429 -0.000022950 12 1 -0.000042352 0.000038079 0.000007572 13 1 0.000002353 -0.000056048 0.000009445 14 1 -0.000004288 0.000076928 -0.000005802 15 1 0.000043599 -0.000013665 0.000019397 16 6 -0.000292299 0.000012871 0.000161121 17 1 -0.000039257 0.000031501 0.000076217 18 1 0.000009322 -0.000078205 -0.000020237 19 1 0.000027221 -0.000006200 0.000019643 20 1 0.000150076 0.000077840 -0.000103332 ------------------------------------------------------------------- Cartesian Forces: Max 0.015967334 RMS 0.003534417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017981369 RMS 0.002031168 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-4.02D-05 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.0607D-01 9.0394D-02 Trust test= 7.64D-01 RLast= 3.01D-02 DXMaxT set to 9.04D-02 ITU= 1 -1 1 0 Eigenvalues --- 0.00298 0.00308 0.00557 0.01179 0.01485 Eigenvalues --- 0.01761 0.01910 0.02288 0.02354 0.03530 Eigenvalues --- 0.05329 0.06843 0.06879 0.06981 0.06996 Eigenvalues --- 0.09531 0.11470 0.14494 0.15405 0.15891 Eigenvalues --- 0.15987 0.15996 0.15998 0.16005 0.16010 Eigenvalues --- 0.16099 0.16324 0.16350 0.20175 0.22037 Eigenvalues --- 0.26618 0.28725 0.28874 0.29351 0.30117 Eigenvalues --- 0.32844 0.33024 0.33863 0.34004 0.34044 Eigenvalues --- 0.34080 0.34158 0.34360 0.34677 0.34918 Eigenvalues --- 0.34952 0.35075 0.35089 0.40933 0.51537 Eigenvalues --- 0.57345 1.43535 1.526041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.21775866D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62585 0.09236 0.28179 Iteration 1 RMS(Cart)= 0.00467193 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86125 0.00003 0.00037 -0.00008 0.00028 2.86153 R2 3.02545 -0.01798 0.00000 0.00000 -0.00000 3.02545 R3 2.89980 0.00018 0.00015 0.00027 0.00043 2.90022 R4 2.08846 0.00011 0.00020 0.00021 0.00041 2.08887 R5 2.53606 -0.00060 -0.00002 0.00009 0.00007 2.53613 R6 2.05865 -0.00003 -0.00016 0.00003 -0.00013 2.05851 R7 2.76764 -0.00044 0.00015 0.00032 0.00047 2.76812 R8 2.05564 -0.00000 0.00001 -0.00002 -0.00001 2.05564 R9 2.53593 0.00000 0.00005 0.00017 0.00023 2.53616 R10 2.05564 -0.00000 0.00001 -0.00001 -0.00001 2.05564 R11 2.86121 0.00042 0.00035 0.00005 0.00040 2.86161 R12 2.05861 -0.00004 -0.00012 0.00002 -0.00010 2.05851 R13 2.08853 0.00009 0.00015 0.00019 0.00034 2.08887 R14 2.89999 0.00014 -0.00000 0.00026 0.00026 2.90025 R15 2.06890 -0.00005 -0.00005 0.00006 0.00001 2.06891 R16 2.07279 0.00002 0.00007 0.00004 0.00011 2.07289 R17 2.07278 0.00002 -0.00003 -0.00001 -0.00004 2.07274 R18 2.06898 -0.00007 -0.00012 0.00002 -0.00010 2.06888 R19 2.07271 0.00007 0.00012 0.00007 0.00019 2.07290 R20 2.07283 -0.00002 -0.00006 -0.00002 -0.00008 2.07275 A1 1.94813 -0.00089 -0.00053 -0.00076 -0.00129 1.94685 A2 1.87220 0.00026 0.00011 -0.00026 -0.00015 1.87205 A3 1.88414 0.00019 0.00063 -0.00016 0.00047 1.88461 A4 2.13109 -0.00113 -0.00036 0.00012 -0.00024 2.13085 A5 2.04907 0.00063 0.00037 -0.00009 0.00028 2.04935 A6 2.10107 0.00051 0.00001 -0.00002 -0.00001 2.10106 A7 2.10912 -0.00172 -0.00026 -0.00001 -0.00027 2.10885 A8 2.10423 0.00086 0.00030 -0.00013 0.00017 2.10440 A9 2.06969 0.00086 -0.00006 0.00014 0.00008 2.06977 A10 2.10866 -0.00109 -0.00002 0.00022 0.00020 2.10886 A11 2.06986 0.00054 -0.00013 0.00004 -0.00009 2.06977 A12 2.10449 0.00055 0.00015 -0.00025 -0.00010 2.10439 A13 2.13019 0.00007 0.00004 0.00059 0.00063 2.13082 A14 2.10150 -0.00004 -0.00022 -0.00024 -0.00046 2.10104 A15 2.04956 -0.00001 0.00018 -0.00034 -0.00016 2.04940 A16 1.87344 0.00019 -0.00068 -0.00070 -0.00139 1.87206 A17 1.94873 -0.00108 -0.00082 -0.00079 -0.00161 1.94712 A18 1.88568 0.00008 -0.00031 -0.00077 -0.00109 1.88460 A19 1.95318 -0.00000 -0.00009 -0.00001 -0.00010 1.95308 A20 1.93500 -0.00007 0.00000 -0.00007 -0.00007 1.93493 A21 1.93402 0.00005 -0.00052 0.00026 -0.00026 1.93376 A22 1.88542 0.00003 0.00018 -0.00009 0.00009 1.88551 A23 1.87524 -0.00002 0.00023 -0.00007 0.00016 1.87540 A24 1.87804 0.00001 0.00023 -0.00003 0.00020 1.87824 A25 1.95304 0.00003 0.00013 -0.00008 0.00005 1.95309 A26 1.93479 0.00002 0.00007 0.00008 0.00014 1.93493 A27 1.93419 -0.00004 -0.00062 0.00018 -0.00044 1.93375 A28 1.88551 -0.00001 0.00014 -0.00011 0.00003 1.88554 A29 1.87534 -0.00001 0.00011 -0.00006 0.00005 1.87538 A30 1.87806 0.00002 0.00020 -0.00001 0.00018 1.87824 D1 2.66913 0.00002 0.00285 -0.00168 0.00117 2.67030 D2 -0.53944 0.00035 0.00306 -0.00137 0.00169 -0.53775 D3 -1.55349 -0.00009 0.00339 -0.00246 0.00093 -1.55256 D4 1.52113 0.00023 0.00360 -0.00216 0.00144 1.52257 D5 3.06273 -0.00009 -0.00720 -0.00208 -0.00928 3.05345 D6 -1.11428 -0.00007 -0.00689 -0.00222 -0.00911 -1.12339 D7 0.96992 -0.00007 -0.00700 -0.00207 -0.00908 0.96084 D8 1.00934 -0.00001 -0.00742 -0.00123 -0.00865 1.00068 D9 3.11551 0.00001 -0.00711 -0.00137 -0.00848 3.10703 D10 -1.08348 0.00001 -0.00723 -0.00122 -0.00845 -1.09193 D11 -0.03484 0.00057 0.00009 0.00022 0.00031 -0.03453 D12 3.08793 0.00067 -0.00119 0.00010 -0.00109 3.08684 D13 -3.10750 0.00024 -0.00013 -0.00010 -0.00023 -3.10774 D14 0.01526 0.00034 -0.00141 -0.00022 -0.00163 0.01363 D15 -0.22658 0.00080 -0.00061 0.00175 0.00114 -0.22544 D16 2.93504 0.00057 -0.00039 0.00124 0.00085 2.93589 D17 2.93347 0.00070 0.00064 0.00187 0.00250 2.93598 D18 -0.18809 0.00047 0.00086 0.00136 0.00221 -0.18588 D19 -0.03322 0.00037 -0.00098 -0.00049 -0.00147 -0.03469 D20 -3.10626 0.00008 -0.00098 -0.00064 -0.00162 -3.10787 D21 3.08795 0.00061 -0.00120 0.00003 -0.00117 3.08677 D22 0.01491 0.00031 -0.00120 -0.00012 -0.00132 0.01359 D23 -1.55112 -0.00025 0.00232 -0.00351 -0.00119 -1.55231 D24 2.66852 0.00014 0.00358 -0.00169 0.00189 2.67041 D25 1.52386 0.00003 0.00231 -0.00336 -0.00106 1.52280 D26 -0.53969 0.00043 0.00356 -0.00154 0.00202 -0.53766 D27 3.06179 -0.00019 -0.00705 -0.00020 -0.00725 3.05455 D28 -1.11509 -0.00021 -0.00689 -0.00036 -0.00724 -1.12233 D29 0.96912 -0.00020 -0.00693 -0.00028 -0.00721 0.96191 D30 1.00558 0.00015 -0.00556 0.00160 -0.00396 1.00162 D31 3.11189 0.00013 -0.00539 0.00143 -0.00396 3.10793 D32 -1.08710 0.00014 -0.00544 0.00152 -0.00392 -1.09101 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.017741 0.001800 NO RMS Displacement 0.004672 0.001200 NO Predicted change in Energy=-5.925423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025247 0.007665 0.002531 2 6 0 -0.005855 0.034321 1.516431 3 6 0 1.139894 0.019649 2.215130 4 6 0 2.433660 -0.066704 1.533642 5 6 0 2.505703 -0.389571 0.232974 6 6 0 1.273981 -0.722213 -0.582690 7 1 0 1.099782 -1.809419 -0.485181 8 6 0 1.480687 -0.407110 -2.070450 9 1 0 0.627515 -0.726131 -2.677865 10 1 0 1.624335 0.669258 -2.225519 11 1 0 2.369877 -0.919771 -2.457219 12 1 0 3.473227 -0.482398 -0.258850 13 1 0 3.338290 0.118314 2.108721 14 1 0 1.127001 0.090676 3.300528 15 1 0 -0.962371 0.130438 2.028733 16 6 0 -1.319242 -0.619656 -0.533611 17 1 0 -1.379375 -0.561842 -1.625231 18 1 0 -1.390241 -1.675568 -0.245054 19 1 0 -2.198749 -0.104846 -0.127994 20 1 0 0.014826 1.056390 -0.344512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514259 0.000000 3 C 2.500658 1.342064 0.000000 4 C 2.897595 2.441666 1.464825 0.000000 5 C 2.572277 2.852169 2.441687 1.342077 0.000000 6 C 1.601000 2.572282 2.897609 2.500682 1.514298 7 H 2.192111 2.937390 3.261714 2.981934 2.123283 8 C 2.595597 3.907733 4.320238 3.743463 2.521255 9 H 2.854659 4.309474 4.975954 4.629665 3.480495 10 H 2.850094 4.130721 4.513983 3.915092 2.818176 11 H 3.556280 4.726974 4.922013 4.081515 2.745305 12 H 3.542288 3.939877 3.437596 2.113416 1.089316 13 H 3.970096 3.397229 2.203180 1.087797 2.114137 14 H 3.494474 2.114129 1.087796 2.203182 3.397255 15 H 2.235793 1.089319 2.113418 3.437587 3.939885 16 C 1.534733 2.520980 3.743212 4.320135 3.907787 17 H 2.192626 3.480231 4.629603 4.976231 4.310038 18 H 2.181234 2.818346 3.915080 4.513803 4.130457 19 H 2.180323 2.744501 4.080719 4.921555 4.726863 20 H 1.105382 2.123243 2.982009 3.261834 2.937475 6 7 8 9 10 6 C 0.000000 7 H 1.105383 0.000000 8 C 1.534746 2.150497 0.000000 9 H 2.192645 2.490866 1.094820 0.000000 10 H 2.181244 3.073723 1.096927 1.773521 0.000000 11 H 2.180338 2.508695 1.096846 1.766920 1.770461 12 H 2.235859 2.728635 2.694026 3.742875 2.934707 13 H 3.494503 3.931335 4.603501 5.565321 4.693274 14 H 3.970110 4.235881 5.405579 6.054572 5.578467 15 H 3.542290 3.786196 4.802165 5.041182 5.007997 16 C 2.595715 2.696212 3.201039 2.898108 3.631598 17 H 2.855330 3.000397 2.898640 2.272143 3.301246 18 H 2.849731 2.505153 3.630879 3.300203 4.302106 19 H 3.556367 3.730075 4.171660 3.856891 4.428862 20 H 2.192175 3.067537 2.696190 2.999552 2.505709 11 12 13 14 15 11 H 0.000000 12 H 2.498300 0.000000 13 H 4.781553 2.446314 0.000000 14 H 5.976403 4.301437 2.512164 0.000000 15 H 5.685999 5.028233 4.301422 2.446327 0.000000 16 C 4.171323 4.802301 5.405472 4.603183 2.693623 17 H 3.857098 5.041929 6.054863 5.565142 3.742272 18 H 4.427571 5.007710 5.578286 4.693322 2.935105 19 H 5.192469 5.686034 5.975909 4.780544 2.497091 20 H 3.730283 3.786257 4.236007 3.931393 2.728478 16 17 18 19 20 16 C 0.000000 17 H 1.094803 0.000000 18 H 1.096930 1.773526 0.000000 19 H 1.096853 1.766901 1.770468 0.000000 20 H 2.150495 2.490525 3.073712 2.509036 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7359295 2.1286787 1.2660529 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2077247030 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.60D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000457 0.000136 -0.000298 Rot= 1.000000 0.000053 0.000014 0.000106 Ang= 0.01 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) = -312.045902776 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015468934 -0.008688258 -0.006942075 2 6 0.000064335 -0.000041238 0.000010290 3 6 -0.000032870 -0.000025283 0.000004619 4 6 0.000014796 0.000017035 -0.000032420 5 6 -0.000032689 0.000051078 0.000038346 6 6 -0.015473881 0.008698642 0.006982962 7 1 -0.000004041 0.000005088 -0.000011307 8 6 0.000086125 0.000000656 -0.000037664 9 1 -0.000011083 -0.000002142 -0.000001262 10 1 -0.000005819 0.000000073 0.000008304 11 1 -0.000002098 -0.000001042 -0.000001955 12 1 -0.000010057 -0.000022294 -0.000003895 13 1 0.000001749 -0.000017251 -0.000001209 14 1 -0.000002859 0.000016756 -0.000002391 15 1 0.000003304 0.000017521 -0.000015005 16 6 -0.000075997 -0.000001852 0.000033123 17 1 0.000001372 -0.000002141 -0.000009457 18 1 0.000007224 0.000001066 0.000000035 19 1 0.000003181 0.000000726 -0.000005620 20 1 0.000000374 -0.000007139 -0.000013419 ------------------------------------------------------------------- Cartesian Forces: Max 0.015473881 RMS 0.003480584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018473560 RMS 0.002068743 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.22D-06 DEPred=-5.93D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.5202D-01 8.0822D-02 Trust test= 1.05D+00 RLast= 2.69D-02 DXMaxT set to 9.04D-02 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00294 0.00316 0.00583 0.01179 0.01476 Eigenvalues --- 0.01761 0.01912 0.02323 0.02356 0.03580 Eigenvalues --- 0.05928 0.06843 0.06895 0.06988 0.06995 Eigenvalues --- 0.09548 0.11518 0.14479 0.15374 0.15832 Eigenvalues --- 0.15990 0.15995 0.15997 0.16008 0.16012 Eigenvalues --- 0.16111 0.16333 0.16427 0.20299 0.22037 Eigenvalues --- 0.26668 0.28522 0.28885 0.29286 0.30086 Eigenvalues --- 0.32692 0.33006 0.33179 0.34004 0.34035 Eigenvalues --- 0.34074 0.34140 0.34348 0.34659 0.34892 Eigenvalues --- 0.34952 0.35075 0.35086 0.39096 0.51541 Eigenvalues --- 0.57164 1.36222 1.525941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.73797796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36352 -0.13088 -0.07246 -0.16019 Iteration 1 RMS(Cart)= 0.00241387 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86153 0.00018 -0.00009 0.00005 -0.00004 2.86149 R2 3.02545 -0.01847 -0.00000 0.00000 0.00000 3.02545 R3 2.90022 0.00005 0.00007 0.00013 0.00020 2.90042 R4 2.08887 -0.00000 0.00004 -0.00002 0.00002 2.08888 R5 2.53613 -0.00032 0.00005 -0.00014 -0.00009 2.53604 R6 2.05851 -0.00001 0.00005 -0.00007 -0.00002 2.05849 R7 2.76812 -0.00050 0.00008 -0.00012 -0.00004 2.76808 R8 2.05564 -0.00000 -0.00001 0.00000 -0.00001 2.05563 R9 2.53616 -0.00031 0.00004 -0.00014 -0.00010 2.53606 R10 2.05564 -0.00000 -0.00001 -0.00001 -0.00001 2.05563 R11 2.86161 0.00018 -0.00008 0.00000 -0.00007 2.86153 R12 2.05851 -0.00001 0.00004 -0.00005 -0.00001 2.05850 R13 2.08887 -0.00001 0.00004 -0.00003 0.00001 2.08888 R14 2.90025 0.00004 0.00009 0.00007 0.00017 2.90042 R15 2.06891 0.00001 0.00003 0.00004 0.00007 2.06898 R16 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 R17 2.07274 -0.00000 0.00000 -0.00001 -0.00001 2.07273 R18 2.06888 0.00001 0.00003 0.00003 0.00006 2.06894 R19 2.07290 -0.00000 -0.00000 0.00000 -0.00000 2.07290 R20 2.07275 -0.00000 0.00001 -0.00003 -0.00002 2.07273 A1 1.94685 -0.00011 -0.00017 -0.00010 -0.00028 1.94657 A2 1.87205 0.00004 -0.00014 0.00026 0.00012 1.87217 A3 1.88461 0.00001 -0.00021 0.00006 -0.00015 1.88446 A4 2.13085 -0.00074 0.00020 0.00029 0.00049 2.13134 A5 2.04935 0.00037 -0.00016 -0.00023 -0.00038 2.04896 A6 2.10106 0.00038 -0.00004 -0.00011 -0.00014 2.10092 A7 2.10885 -0.00149 0.00010 -0.00012 -0.00003 2.10882 A8 2.10440 0.00075 -0.00013 0.00010 -0.00004 2.10436 A9 2.06977 0.00074 0.00004 0.00001 0.00006 2.06983 A10 2.10886 -0.00148 0.00006 -0.00008 -0.00002 2.10884 A11 2.06977 0.00074 0.00006 0.00001 0.00007 2.06983 A12 2.10439 0.00074 -0.00011 0.00006 -0.00005 2.10434 A13 2.13082 -0.00073 0.00014 0.00033 0.00047 2.13129 A14 2.10104 0.00038 -0.00001 -0.00012 -0.00013 2.10092 A15 2.04940 0.00036 -0.00013 -0.00025 -0.00038 2.04902 A16 1.87206 0.00005 -0.00007 0.00012 0.00005 1.87210 A17 1.94712 -0.00014 -0.00010 -0.00033 -0.00043 1.94668 A18 1.88460 0.00001 -0.00018 0.00001 -0.00018 1.88442 A19 1.95308 -0.00001 0.00002 -0.00013 -0.00011 1.95297 A20 1.93493 -0.00001 -0.00002 -0.00006 -0.00008 1.93485 A21 1.93376 0.00001 0.00020 -0.00011 0.00010 1.93386 A22 1.88551 0.00000 -0.00007 0.00003 -0.00004 1.88548 A23 1.87540 0.00000 -0.00008 0.00013 0.00005 1.87545 A24 1.87824 0.00001 -0.00006 0.00015 0.00009 1.87833 A25 1.95309 -0.00000 -0.00006 -0.00000 -0.00006 1.95303 A26 1.93493 -0.00001 0.00001 -0.00009 -0.00008 1.93485 A27 1.93375 0.00000 0.00020 -0.00013 0.00008 1.93383 A28 1.88554 0.00000 -0.00007 0.00003 -0.00004 1.88550 A29 1.87538 -0.00000 -0.00005 0.00008 0.00003 1.87542 A30 1.87824 0.00001 -0.00005 0.00013 0.00007 1.87831 D1 2.67030 -0.00005 -0.00136 -0.00028 -0.00163 2.66867 D2 -0.53775 0.00010 -0.00130 -0.00094 -0.00224 -0.54000 D3 -1.55256 -0.00008 -0.00180 -0.00010 -0.00190 -1.55446 D4 1.52257 0.00008 -0.00174 -0.00077 -0.00251 1.52006 D5 3.05345 0.00000 0.00082 0.00071 0.00153 3.05498 D6 -1.12339 -0.00000 0.00070 0.00068 0.00138 -1.12201 D7 0.96084 0.00000 0.00078 0.00069 0.00147 0.96231 D8 1.00068 0.00001 0.00122 0.00042 0.00163 1.00232 D9 3.10703 0.00000 0.00110 0.00039 0.00148 3.10851 D10 -1.09193 0.00000 0.00118 0.00040 0.00158 -1.09035 D11 -0.03453 0.00021 -0.00003 0.00002 -0.00001 -0.03454 D12 3.08684 0.00032 0.00030 -0.00077 -0.00047 3.08636 D13 -3.10774 0.00006 -0.00008 0.00071 0.00063 -3.10711 D14 0.01363 0.00017 0.00025 -0.00009 0.00016 0.01380 D15 -0.22544 0.00044 0.00078 0.00029 0.00107 -0.22437 D16 2.93589 0.00033 0.00060 0.00090 0.00150 2.93738 D17 2.93598 0.00033 0.00046 0.00107 0.00153 2.93750 D18 -0.18588 0.00022 0.00028 0.00168 0.00195 -0.18393 D19 -0.03469 0.00021 0.00015 -0.00021 -0.00005 -0.03474 D20 -3.10787 0.00006 0.00004 0.00062 0.00066 -3.10722 D21 3.08677 0.00032 0.00034 -0.00083 -0.00049 3.08629 D22 0.01359 0.00017 0.00023 -0.00000 0.00023 0.01382 D23 -1.55231 -0.00008 -0.00176 -0.00021 -0.00197 -1.55428 D24 2.67041 -0.00005 -0.00143 -0.00011 -0.00154 2.66887 D25 1.52280 0.00007 -0.00164 -0.00101 -0.00265 1.52015 D26 -0.53766 0.00011 -0.00131 -0.00091 -0.00222 -0.53988 D27 3.05455 -0.00000 0.00147 -0.00069 0.00078 3.05533 D28 -1.12233 -0.00001 0.00138 -0.00078 0.00061 -1.12172 D29 0.96191 -0.00001 0.00142 -0.00070 0.00073 0.96264 D30 1.00162 0.00001 0.00174 -0.00065 0.00108 1.00271 D31 3.10793 0.00000 0.00165 -0.00074 0.00091 3.10884 D32 -1.09101 0.00001 0.00169 -0.00066 0.00103 -1.08999 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008539 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-2.032938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025670 0.007330 0.002174 2 6 0 -0.005727 0.035562 1.516017 3 6 0 1.139866 0.020562 2.214871 4 6 0 2.433609 -0.067743 1.533638 5 6 0 2.505390 -0.390869 0.233074 6 6 0 1.273765 -0.721997 -0.583278 7 1 0 1.099269 -1.809312 -0.487475 8 6 0 1.481630 -0.405026 -2.070570 9 1 0 0.628272 -0.722148 -2.678786 10 1 0 1.626538 0.671411 -2.223972 11 1 0 2.370371 -0.918179 -2.457702 12 1 0 3.472934 -0.485728 -0.258312 13 1 0 3.338457 0.115637 2.108887 14 1 0 1.126866 0.093203 3.300156 15 1 0 -0.962107 0.133722 2.028164 16 6 0 -1.319658 -0.621535 -0.532473 17 1 0 -1.379744 -0.566361 -1.624267 18 1 0 -1.390350 -1.676784 -0.241429 19 1 0 -2.199285 -0.105963 -0.128116 20 1 0 0.013271 1.055701 -0.346089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514237 0.000000 3 C 2.500935 1.342016 0.000000 4 C 2.898115 2.441587 1.464804 0.000000 5 C 2.572575 2.851929 2.441609 1.342025 0.000000 6 C 1.601000 2.572554 2.898096 2.500924 1.514258 7 H 2.192129 2.939142 3.263857 2.983023 2.123287 8 C 2.595815 3.907679 4.320062 3.743039 2.520925 9 H 2.854351 4.309576 4.976065 4.629472 3.480266 10 H 2.850705 4.129905 4.512625 3.913738 2.817427 11 H 3.556483 4.727146 4.922227 4.081426 2.745280 12 H 3.542765 3.939679 3.437466 2.113290 1.089311 13 H 3.970808 3.397275 2.203197 1.087791 2.114054 14 H 3.494624 2.114058 1.087791 2.203195 3.397300 15 H 2.235515 1.089308 2.113280 3.437445 3.939680 16 C 1.534837 2.520813 3.742919 4.320014 3.907718 17 H 2.192703 3.480174 4.629459 4.976208 4.309847 18 H 2.181268 2.817432 3.913615 4.512487 4.129833 19 H 2.180462 2.744976 4.081118 4.922052 4.727113 20 H 1.105390 2.123319 2.983160 3.263976 2.939159 6 7 8 9 10 6 C 0.000000 7 H 1.105387 0.000000 8 C 1.534834 2.150444 0.000000 9 H 2.192673 2.491106 1.094857 0.000000 10 H 2.181264 3.073666 1.096926 1.773527 0.000000 11 H 2.180481 2.508309 1.096840 1.766980 1.770512 12 H 2.235569 2.727393 2.693712 3.742551 2.934615 13 H 3.494615 3.931982 4.602908 5.564962 4.691825 14 H 3.970792 4.238687 5.405441 6.054844 5.576736 15 H 3.542740 3.788547 4.802262 5.041547 5.007081 16 C 2.595865 2.695190 3.203097 2.900209 3.634963 17 H 2.854644 2.997120 2.900461 2.273413 3.305973 18 H 2.850611 2.505255 3.634747 3.305581 4.306519 19 H 3.556507 3.729744 4.172733 3.857548 4.431010 20 H 2.192103 3.067194 2.695114 2.996740 2.505346 11 12 13 14 15 11 H 0.000000 12 H 2.497994 0.000000 13 H 4.781182 2.446090 0.000000 14 H 5.976799 4.301382 2.512123 0.000000 15 H 5.686379 5.028049 4.301359 2.446101 0.000000 16 C 4.172628 4.802348 5.405390 4.602757 2.693533 17 H 3.857688 5.041906 6.054996 5.564895 3.742298 18 H 4.430617 5.007037 5.576591 4.691700 2.934685 19 H 5.193113 5.686408 5.976610 4.780794 2.497519 20 H 3.729750 3.788533 4.238808 3.932124 2.727359 16 17 18 19 20 16 C 0.000000 17 H 1.094837 0.000000 18 H 1.096929 1.773525 0.000000 19 H 1.096841 1.766941 1.770506 0.000000 20 H 2.150479 2.491047 3.073691 2.508461 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7345408 2.1289844 1.2660573 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1964750141 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000092 -0.000087 -0.000034 Rot= 1.000000 -0.000020 -0.000007 -0.000026 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) = -312.045903062 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015450476 -0.008657951 -0.006960846 2 6 -0.000002698 0.000017123 0.000002333 3 6 -0.000003950 0.000010781 -0.000003653 4 6 0.000003675 -0.000010534 -0.000000375 5 6 0.000006464 -0.000015679 0.000011699 6 6 -0.015439116 0.008654343 0.006961328 7 1 0.000010688 0.000008303 -0.000000508 8 6 0.000003186 0.000009358 -0.000021077 9 1 -0.000000971 0.000002028 0.000000634 10 1 -0.000001638 -0.000004139 0.000005086 11 1 -0.000003401 -0.000001382 0.000005475 12 1 -0.000000188 0.000001849 -0.000010170 13 1 0.000000060 0.000001474 -0.000001560 14 1 -0.000002204 -0.000002543 -0.000000957 15 1 -0.000009272 -0.000004071 -0.000003325 16 6 -0.000018336 -0.000010673 0.000002763 17 1 0.000004475 0.000000941 0.000000201 18 1 0.000004970 0.000004768 -0.000001268 19 1 0.000004516 0.000002339 0.000001466 20 1 -0.000006737 -0.000006334 0.000012754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015450476 RMS 0.003473369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018497843 RMS 0.002071077 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.86D-07 DEPred=-2.03D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.14D-03 DXMaxT set to 9.04D-02 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00237 0.00315 0.00487 0.01179 0.01543 Eigenvalues --- 0.01762 0.01915 0.02354 0.02429 0.03603 Eigenvalues --- 0.05950 0.06845 0.06891 0.06989 0.06994 Eigenvalues --- 0.09549 0.11645 0.14485 0.15136 0.15818 Eigenvalues --- 0.15879 0.15994 0.15997 0.16006 0.16010 Eigenvalues --- 0.16085 0.16332 0.16429 0.20317 0.22036 Eigenvalues --- 0.26633 0.28291 0.28921 0.29410 0.30133 Eigenvalues --- 0.32299 0.33024 0.33524 0.34004 0.34064 Eigenvalues --- 0.34100 0.34167 0.34353 0.34683 0.34942 Eigenvalues --- 0.34960 0.35076 0.35090 0.39922 0.51544 Eigenvalues --- 0.56857 1.38489 1.523921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.49314617D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08795 0.16987 -0.10950 -0.05484 -0.09347 Iteration 1 RMS(Cart)= 0.00136742 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86149 0.00018 -0.00003 -0.00003 -0.00006 2.86143 R2 3.02545 -0.01850 -0.00000 0.00000 -0.00000 3.02545 R3 2.90042 0.00000 0.00008 -0.00003 0.00005 2.90047 R4 2.08888 -0.00001 0.00004 -0.00008 -0.00003 2.08885 R5 2.53604 -0.00026 0.00003 -0.00005 -0.00002 2.53602 R6 2.05849 0.00001 0.00002 -0.00000 0.00002 2.05851 R7 2.76808 -0.00046 0.00006 -0.00003 0.00003 2.76811 R8 2.05563 -0.00000 -0.00001 0.00000 -0.00001 2.05562 R9 2.53606 -0.00026 0.00001 -0.00002 -0.00001 2.53605 R10 2.05563 -0.00000 -0.00001 0.00000 -0.00000 2.05562 R11 2.86153 0.00019 -0.00005 0.00001 -0.00004 2.86150 R12 2.05850 0.00000 0.00002 -0.00000 0.00001 2.05851 R13 2.08888 -0.00001 0.00004 -0.00007 -0.00003 2.08885 R14 2.90042 0.00001 0.00008 -0.00001 0.00007 2.90049 R15 2.06898 -0.00000 0.00002 -0.00001 0.00002 2.06900 R16 2.07289 -0.00001 0.00000 -0.00002 -0.00002 2.07287 R17 2.07273 -0.00000 -0.00000 -0.00001 -0.00001 2.07272 R18 2.06894 -0.00000 0.00002 -0.00001 0.00001 2.06896 R19 2.07290 -0.00000 0.00000 -0.00002 -0.00002 2.07288 R20 2.07273 -0.00000 -0.00000 -0.00001 -0.00001 2.07272 A1 1.94657 -0.00001 -0.00019 0.00005 -0.00013 1.94644 A2 1.87217 -0.00001 -0.00009 -0.00003 -0.00012 1.87205 A3 1.88446 0.00001 -0.00013 0.00004 -0.00009 1.88436 A4 2.13134 -0.00082 0.00020 -0.00008 0.00011 2.13146 A5 2.04896 0.00041 -0.00014 0.00002 -0.00012 2.04884 A6 2.10092 0.00042 -0.00006 0.00008 0.00002 2.10094 A7 2.10882 -0.00148 0.00007 -0.00000 0.00007 2.10889 A8 2.10436 0.00075 -0.00009 0.00003 -0.00006 2.10430 A9 2.06983 0.00074 0.00002 -0.00003 -0.00001 2.06982 A10 2.10884 -0.00149 0.00002 0.00005 0.00007 2.10891 A11 2.06983 0.00074 0.00005 -0.00006 -0.00001 2.06982 A12 2.10434 0.00075 -0.00007 0.00001 -0.00005 2.10428 A13 2.13129 -0.00082 0.00011 0.00003 0.00014 2.13143 A14 2.10092 0.00042 -0.00001 0.00003 0.00002 2.10094 A15 2.04902 0.00041 -0.00009 -0.00005 -0.00014 2.04887 A16 1.87210 -0.00001 -0.00008 0.00001 -0.00007 1.87204 A17 1.94668 0.00001 -0.00016 0.00008 -0.00008 1.94660 A18 1.88442 0.00000 -0.00015 0.00010 -0.00005 1.88437 A19 1.95297 0.00000 0.00000 -0.00001 -0.00001 1.95296 A20 1.93485 -0.00001 -0.00002 -0.00004 -0.00006 1.93480 A21 1.93386 -0.00001 0.00012 -0.00010 0.00001 1.93387 A22 1.88548 0.00000 -0.00004 0.00004 -0.00001 1.88547 A23 1.87545 0.00000 -0.00004 0.00006 0.00002 1.87548 A24 1.87833 0.00001 -0.00002 0.00006 0.00004 1.87837 A25 1.95303 -0.00000 -0.00003 -0.00001 -0.00004 1.95299 A26 1.93485 -0.00000 0.00001 -0.00006 -0.00005 1.93480 A27 1.93383 -0.00000 0.00011 -0.00009 0.00002 1.93385 A28 1.88550 0.00000 -0.00005 0.00005 -0.00000 1.88549 A29 1.87542 0.00001 -0.00003 0.00006 0.00004 1.87545 A30 1.87831 0.00001 -0.00002 0.00006 0.00004 1.87836 D1 2.66867 -0.00007 -0.00098 -0.00015 -0.00113 2.66754 D2 -0.54000 0.00006 -0.00099 0.00007 -0.00092 -0.54091 D3 -1.55446 -0.00007 -0.00130 -0.00009 -0.00140 -1.55585 D4 1.52006 0.00006 -0.00131 0.00013 -0.00118 1.51888 D5 3.05498 -0.00000 0.00025 0.00007 0.00032 3.05530 D6 -1.12201 -0.00001 0.00017 0.00008 0.00025 -1.12176 D7 0.96231 -0.00000 0.00023 0.00006 0.00029 0.96260 D8 1.00232 0.00001 0.00055 0.00005 0.00060 1.00292 D9 3.10851 0.00000 0.00047 0.00006 0.00053 3.10905 D10 -1.09035 0.00000 0.00053 0.00004 0.00057 -1.08978 D11 -0.03454 0.00014 -0.00006 0.00010 0.00003 -0.03451 D12 3.08636 0.00025 0.00010 0.00009 0.00018 3.08655 D13 -3.10711 0.00001 -0.00005 -0.00013 -0.00018 -3.10730 D14 0.01380 0.00012 0.00011 -0.00014 -0.00003 0.01376 D15 -0.22437 0.00035 0.00062 -0.00002 0.00060 -0.22377 D16 2.93738 0.00025 0.00056 -0.00010 0.00046 2.93784 D17 2.93750 0.00025 0.00046 -0.00001 0.00045 2.93795 D18 -0.18393 0.00014 0.00041 -0.00009 0.00031 -0.18361 D19 -0.03474 0.00014 0.00010 -0.00004 0.00006 -0.03468 D20 -3.10722 0.00001 0.00005 -0.00023 -0.00018 -3.10739 D21 3.08629 0.00025 0.00016 0.00005 0.00020 3.08649 D22 0.01382 0.00012 0.00011 -0.00015 -0.00004 0.01378 D23 -1.55428 -0.00007 -0.00126 -0.00014 -0.00140 -1.55568 D24 2.66887 -0.00007 -0.00093 -0.00032 -0.00125 2.66762 D25 1.52015 0.00006 -0.00121 0.00005 -0.00116 1.51899 D26 -0.53988 0.00006 -0.00088 -0.00013 -0.00101 -0.54089 D27 3.05533 -0.00000 0.00066 -0.00005 0.00061 3.05594 D28 -1.12172 -0.00000 0.00059 -0.00004 0.00056 -1.12117 D29 0.96264 -0.00000 0.00063 -0.00005 0.00058 0.96322 D30 1.00271 0.00000 0.00094 -0.00017 0.00077 1.00348 D31 3.10884 0.00000 0.00087 -0.00016 0.00072 3.10956 D32 -1.08999 0.00000 0.00091 -0.00017 0.00074 -1.08925 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004787 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-4.702804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025795 0.007187 0.001966 2 6 0 -0.005743 0.036582 1.515753 3 6 0 1.139792 0.021294 2.214677 4 6 0 2.433569 -0.068445 1.533664 5 6 0 2.505329 -0.391932 0.233195 6 6 0 1.273696 -0.721995 -0.583540 7 1 0 1.098989 -1.809344 -0.488717 8 6 0 1.481941 -0.403839 -2.070564 9 1 0 0.628309 -0.719615 -2.679111 10 1 0 1.627797 0.672610 -2.222911 11 1 0 2.370238 -0.917427 -2.458123 12 1 0 3.472883 -0.487683 -0.258013 13 1 0 3.338490 0.114301 2.108996 14 1 0 1.126712 0.094624 3.299912 15 1 0 -0.962110 0.135637 2.027770 16 6 0 -1.319661 -0.622643 -0.531913 17 1 0 -1.379796 -0.568654 -1.623771 18 1 0 -1.389946 -1.677599 -0.239748 19 1 0 -2.199420 -0.106920 -0.128046 20 1 0 0.012422 1.055344 -0.346963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514205 0.000000 3 C 2.500976 1.342005 0.000000 4 C 2.898326 2.441638 1.464818 0.000000 5 C 2.572811 2.852028 2.441663 1.342018 0.000000 6 C 1.601000 2.572826 2.898349 2.500997 1.514239 7 H 2.192189 2.940370 3.265155 2.983598 2.123206 8 C 2.595687 3.907537 4.319849 3.742799 2.520867 9 H 2.853816 4.309378 4.975914 4.629304 3.480245 10 H 2.850830 4.129236 4.511602 3.912837 2.817050 11 H 3.556392 4.727273 4.922424 4.081562 2.745467 12 H 3.543055 3.939789 3.437524 2.113301 1.089318 13 H 3.971078 3.397333 2.203201 1.087789 2.114014 14 H 3.494619 2.114012 1.087788 2.203202 3.397362 15 H 2.235412 1.089317 2.113291 3.437504 3.939793 16 C 1.534862 2.520693 3.742635 4.319778 3.907579 17 H 2.192700 3.480078 4.629260 4.976079 4.309728 18 H 2.181246 2.817130 3.912801 4.511500 4.129138 19 H 2.180497 2.744975 4.081069 4.922129 4.727197 20 H 1.105371 2.123185 2.983659 3.265213 2.940370 6 7 8 9 10 6 C 0.000000 7 H 1.105370 0.000000 8 C 1.534871 2.150427 0.000000 9 H 2.192703 2.491360 1.094865 0.000000 10 H 2.181249 3.073624 1.096917 1.773523 0.000000 11 H 2.180518 2.508017 1.096835 1.766998 1.770526 12 H 2.235463 2.726790 2.693738 3.742607 2.934527 13 H 3.494641 3.932415 4.602604 5.564752 4.690799 14 H 3.971104 4.240232 5.405244 6.054758 5.575547 15 H 3.543064 3.789959 4.802162 5.041391 5.006421 16 C 2.595773 2.694438 3.203794 2.900768 3.636573 17 H 2.854228 2.995336 2.901090 2.273548 3.308371 18 H 2.850677 2.504823 3.636218 3.307805 4.308502 19 H 3.556449 3.729321 4.173003 3.857380 4.432123 20 H 2.192194 3.067109 2.694346 2.994780 2.505015 11 12 13 14 15 11 H 0.000000 12 H 2.498198 0.000000 13 H 4.781271 2.446053 0.000000 14 H 5.977087 4.301445 2.512096 0.000000 15 H 5.686539 5.028171 4.301420 2.446059 0.000000 16 C 4.172834 4.802262 5.405169 4.602401 2.693475 17 H 3.857531 5.041860 6.054932 5.564636 3.742224 18 H 4.431482 5.006330 5.575447 4.690793 2.934708 19 H 5.193068 5.686554 5.976767 4.780656 2.497461 20 H 3.729359 3.789939 4.240286 3.932470 2.726707 16 17 18 19 20 16 C 0.000000 17 H 1.094845 0.000000 18 H 1.096920 1.773522 0.000000 19 H 1.096838 1.766967 1.770524 0.000000 20 H 2.150417 2.491160 3.073615 2.508192 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7339580 2.1291477 1.2661248 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1934134954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000006 -0.000001 -0.000045 Rot= 1.000000 0.000005 0.000002 0.000004 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) = -312.045903105 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015418659 -0.008643970 -0.006951360 2 6 0.000004223 -0.000000409 0.000008782 3 6 -0.000003744 -0.000000463 -0.000001497 4 6 0.000000469 -0.000001627 -0.000005485 5 6 0.000005800 -0.000000067 0.000007471 6 6 -0.015426882 0.008650153 0.006951284 7 1 0.000002440 0.000002517 -0.000000393 8 6 0.000000471 0.000002590 -0.000010978 9 1 0.000000025 0.000001053 0.000002908 10 1 -0.000000441 -0.000001937 0.000002605 11 1 -0.000000968 -0.000000787 0.000002234 12 1 -0.000000195 -0.000000872 -0.000002244 13 1 -0.000000494 -0.000000653 0.000002012 14 1 0.000002141 0.000000313 0.000000799 15 1 -0.000001649 0.000000171 -0.000001831 16 6 -0.000008418 -0.000007886 -0.000005854 17 1 0.000002030 0.000000047 0.000000759 18 1 0.000000955 0.000001609 -0.000000368 19 1 0.000002726 0.000001476 0.000000296 20 1 0.000002852 -0.000001256 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.015426882 RMS 0.003468692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018485723 RMS 0.002069696 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.20D-08 DEPred=-4.70D-08 R= 8.94D-01 Trust test= 8.94D-01 RLast= 4.05D-03 DXMaxT set to 9.04D-02 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00221 0.00316 0.00520 0.01180 0.01566 Eigenvalues --- 0.01762 0.01917 0.02354 0.02645 0.03640 Eigenvalues --- 0.06156 0.06844 0.06905 0.06993 0.07003 Eigenvalues --- 0.09547 0.11631 0.14485 0.15074 0.15770 Eigenvalues --- 0.15887 0.15996 0.16005 0.16009 0.16044 Eigenvalues --- 0.16083 0.16332 0.16424 0.20434 0.22039 Eigenvalues --- 0.26776 0.28127 0.28924 0.29443 0.30202 Eigenvalues --- 0.32691 0.33028 0.33369 0.34001 0.34054 Eigenvalues --- 0.34087 0.34154 0.34364 0.34679 0.34941 Eigenvalues --- 0.34980 0.35077 0.35087 0.39557 0.51541 Eigenvalues --- 0.56880 1.36833 1.524541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.52802743D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.14085 -0.11472 -0.04060 0.00923 0.00524 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00024204 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86143 0.00019 -0.00002 0.00003 0.00001 2.86145 R2 3.02545 -0.01849 0.00000 0.00000 -0.00000 3.02545 R3 2.90047 0.00001 0.00001 0.00003 0.00003 2.90050 R4 2.08885 -0.00000 -0.00001 0.00000 -0.00001 2.08884 R5 2.53602 -0.00026 -0.00001 0.00001 -0.00000 2.53602 R6 2.05851 0.00000 0.00000 -0.00000 0.00000 2.05851 R7 2.76811 -0.00047 -0.00000 0.00001 0.00001 2.76811 R8 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R9 2.53605 -0.00026 -0.00000 -0.00001 -0.00001 2.53604 R10 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R11 2.86150 0.00019 -0.00001 0.00001 0.00000 2.86150 R12 2.05851 0.00000 0.00000 0.00000 0.00000 2.05852 R13 2.08885 -0.00000 -0.00001 -0.00000 -0.00001 2.08883 R14 2.90049 0.00000 0.00001 0.00001 0.00002 2.90051 R15 2.06900 -0.00000 0.00000 -0.00001 -0.00000 2.06899 R16 2.07287 -0.00000 -0.00000 -0.00001 -0.00001 2.07286 R17 2.07272 -0.00000 -0.00000 -0.00000 -0.00000 2.07271 R18 2.06896 -0.00000 0.00000 -0.00001 -0.00000 2.06896 R19 2.07288 -0.00000 -0.00000 -0.00000 -0.00001 2.07287 R20 2.07272 -0.00000 -0.00000 -0.00000 -0.00000 2.07272 A1 1.94644 0.00001 -0.00001 0.00001 0.00001 1.94645 A2 1.87205 -0.00000 -0.00001 0.00002 0.00001 1.87206 A3 1.88436 0.00000 -0.00002 0.00005 0.00003 1.88440 A4 2.13146 -0.00081 0.00001 0.00001 0.00002 2.13148 A5 2.04884 0.00041 -0.00002 -0.00002 -0.00003 2.04881 A6 2.10094 0.00041 0.00001 0.00000 0.00001 2.10095 A7 2.10889 -0.00148 0.00000 0.00002 0.00002 2.10890 A8 2.10430 0.00075 -0.00001 0.00001 0.00000 2.10430 A9 2.06982 0.00074 0.00000 -0.00003 -0.00002 2.06980 A10 2.10891 -0.00149 0.00001 -0.00001 0.00001 2.10892 A11 2.06982 0.00074 -0.00000 -0.00001 -0.00001 2.06981 A12 2.10428 0.00075 -0.00001 0.00002 0.00000 2.10429 A13 2.13143 -0.00082 0.00004 -0.00004 0.00000 2.13143 A14 2.10094 0.00041 -0.00000 0.00002 0.00002 2.10096 A15 2.04887 0.00041 -0.00004 0.00001 -0.00002 2.04885 A16 1.87204 -0.00000 0.00000 -0.00004 -0.00004 1.87200 A17 1.94660 0.00001 -0.00000 -0.00002 -0.00002 1.94658 A18 1.88437 -0.00000 -0.00000 -0.00003 -0.00003 1.88434 A19 1.95296 -0.00000 -0.00000 -0.00001 -0.00002 1.95294 A20 1.93480 -0.00000 -0.00001 -0.00001 -0.00002 1.93477 A21 1.93387 -0.00000 0.00001 -0.00001 -0.00000 1.93387 A22 1.88547 0.00000 -0.00000 0.00001 0.00001 1.88548 A23 1.87548 0.00000 0.00000 0.00001 0.00002 1.87550 A24 1.87837 0.00000 0.00001 0.00002 0.00002 1.87839 A25 1.95299 -0.00000 -0.00001 -0.00001 -0.00002 1.95297 A26 1.93480 -0.00000 -0.00001 0.00000 -0.00001 1.93479 A27 1.93385 -0.00000 0.00001 -0.00002 -0.00001 1.93384 A28 1.88549 0.00000 -0.00000 0.00000 0.00000 1.88550 A29 1.87545 0.00000 0.00001 0.00001 0.00002 1.87547 A30 1.87836 0.00000 0.00001 0.00001 0.00002 1.87838 D1 2.66754 -0.00006 -0.00018 -0.00005 -0.00022 2.66731 D2 -0.54091 0.00006 -0.00017 -0.00006 -0.00022 -0.54114 D3 -1.55585 -0.00006 -0.00021 0.00004 -0.00017 -1.55602 D4 1.51888 0.00006 -0.00020 0.00003 -0.00017 1.51871 D5 3.05530 0.00000 0.00019 0.00001 0.00021 3.05551 D6 -1.12176 0.00000 0.00018 0.00001 0.00019 -1.12157 D7 0.96260 0.00000 0.00019 0.00002 0.00020 0.96280 D8 1.00292 -0.00000 0.00022 -0.00005 0.00017 1.00308 D9 3.10905 -0.00000 0.00020 -0.00005 0.00015 3.10920 D10 -1.08978 -0.00000 0.00021 -0.00005 0.00016 -1.08962 D11 -0.03451 0.00014 0.00002 -0.00003 -0.00000 -0.03451 D12 3.08655 0.00024 0.00002 -0.00003 -0.00001 3.08654 D13 -3.10730 0.00002 0.00001 -0.00002 -0.00000 -3.10730 D14 0.01376 0.00012 0.00001 -0.00002 -0.00001 0.01376 D15 -0.22377 0.00034 0.00009 -0.00000 0.00009 -0.22369 D16 2.93784 0.00024 0.00007 0.00002 0.00009 2.93794 D17 2.93795 0.00024 0.00009 0.00000 0.00009 2.93805 D18 -0.18361 0.00014 0.00007 0.00002 0.00010 -0.18352 D19 -0.03468 0.00014 -0.00001 0.00002 0.00002 -0.03466 D20 -3.10739 0.00002 -0.00000 0.00000 -0.00000 -3.10740 D21 3.08649 0.00024 0.00001 0.00000 0.00001 3.08650 D22 0.01378 0.00012 0.00001 -0.00002 -0.00001 0.01377 D23 -1.55568 -0.00006 -0.00023 -0.00000 -0.00023 -1.55591 D24 2.66762 -0.00006 -0.00022 0.00006 -0.00016 2.66746 D25 1.51899 0.00006 -0.00023 0.00002 -0.00021 1.51878 D26 -0.54089 0.00006 -0.00022 0.00009 -0.00014 -0.54103 D27 3.05594 0.00000 0.00019 0.00002 0.00021 3.05615 D28 -1.12117 -0.00000 0.00017 0.00001 0.00019 -1.12098 D29 0.96322 0.00000 0.00018 0.00002 0.00020 0.96341 D30 1.00348 0.00000 0.00019 0.00009 0.00028 1.00376 D31 3.10956 0.00000 0.00018 0.00009 0.00026 3.10982 D32 -1.08925 0.00000 0.00018 0.00009 0.00027 -1.08898 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.280808D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.601 -DE/DX = -0.0185 ! ! R3 R(1,16) 1.5349 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1054 -DE/DX = 0.0 ! ! R5 R(2,3) 1.342 -DE/DX = -0.0003 ! ! R6 R(2,15) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4648 -DE/DX = -0.0005 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.342 -DE/DX = -0.0003 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5142 -DE/DX = 0.0002 ! ! R12 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1054 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5349 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0949 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0969 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0968 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0969 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.5226 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.2603 -DE/DX = 0.0 ! ! A3 A(16,1,20) 107.9662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1234 -DE/DX = -0.0008 ! ! A5 A(1,2,15) 117.3899 -DE/DX = 0.0004 ! ! A6 A(3,2,15) 120.375 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 120.8303 -DE/DX = -0.0015 ! ! A8 A(2,3,14) 120.5674 -DE/DX = 0.0007 ! ! A9 A(4,3,14) 118.5921 -DE/DX = 0.0007 ! ! A10 A(3,4,5) 120.8315 -DE/DX = -0.0015 ! ! A11 A(3,4,13) 118.592 -DE/DX = 0.0007 ! ! A12 A(5,4,13) 120.5665 -DE/DX = 0.0008 ! ! A13 A(4,5,6) 122.1218 -DE/DX = -0.0008 ! ! A14 A(4,5,12) 120.3747 -DE/DX = 0.0004 ! ! A15 A(6,5,12) 117.3916 -DE/DX = 0.0004 ! ! A16 A(5,6,7) 107.2598 -DE/DX = 0.0 ! ! A17 A(5,6,8) 111.5319 -DE/DX = 0.0 ! ! A18 A(7,6,8) 107.9664 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.8962 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.8557 -DE/DX = 0.0 ! ! A21 A(6,8,11) 110.8025 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.0296 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.4569 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.6226 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.8978 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.8559 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.8013 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0309 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4555 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.6221 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 152.8385 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -30.9921 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -89.1439 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 87.0255 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 175.0557 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -64.2721 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 55.1529 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 57.463 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 178.1352 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -62.4398 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -1.9774 -DE/DX = 0.0001 ! ! D12 D(1,2,3,14) 176.846 -DE/DX = 0.0002 ! ! D13 D(15,2,3,4) -178.0349 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.7885 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -12.8213 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) 168.3261 -DE/DX = 0.0002 ! ! D17 D(14,3,4,5) 168.3324 -DE/DX = 0.0002 ! ! D18 D(14,3,4,13) -10.5202 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) -1.9869 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -178.0406 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 176.843 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 0.7893 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -89.1337 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 152.8435 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 87.032 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -30.9909 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) 175.0926 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -64.2381 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 55.1882 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 57.495 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.1644 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -62.4094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02726913 RMS(Int)= 0.00171656 Iteration 2 RMS(Cart)= 0.00011719 RMS(Int)= 0.00171578 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00171578 Iteration 1 RMS(Cart)= 0.00073435 RMS(Int)= 0.00004621 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00004682 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052430 0.010621 0.006921 2 6 0 -0.014590 0.037088 1.519935 3 6 0 1.136814 0.020409 2.210500 4 6 0 2.431714 -0.068955 1.528822 5 6 0 2.513761 -0.392545 0.228256 6 6 0 1.293071 -0.727446 -0.601917 7 1 0 1.121894 -1.815533 -0.509217 8 6 0 1.516578 -0.408167 -2.086493 9 1 0 0.671002 -0.727175 -2.704523 10 1 0 1.659862 0.668880 -2.237010 11 1 0 2.411144 -0.918172 -2.464235 12 1 0 3.486097 -0.485306 -0.254007 13 1 0 3.334312 0.114901 2.107441 14 1 0 1.127881 0.093136 3.295819 15 1 0 -0.965925 0.135968 2.041279 16 6 0 -1.352666 -0.617859 -0.512939 17 1 0 -1.425496 -0.561927 -1.603925 18 1 0 -1.419883 -1.673304 -0.221831 19 1 0 -2.227470 -0.102561 -0.097929 20 1 0 -0.017974 1.059428 -0.340432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513719 0.000000 3 C 2.504029 1.342717 0.000000 4 C 2.914359 2.448617 1.466096 0.000000 5 C 2.607081 2.871511 2.448633 1.342726 0.000000 6 C 1.651000 2.607056 2.914342 2.504030 1.513747 7 H 2.231653 2.973425 3.281427 2.986597 2.122747 8 C 2.649444 3.943228 4.334980 3.744735 2.520452 9 H 2.901659 4.347433 4.993327 4.631908 3.479789 10 H 2.898358 4.161441 4.524870 3.914288 2.816613 11 H 3.610882 4.761335 4.935382 4.082413 2.745236 12 H 3.582625 3.959112 3.442190 2.112712 1.089321 13 H 3.986613 3.400936 2.201942 1.087790 2.112378 14 H 3.495253 2.112379 1.087789 2.201938 3.400954 15 H 2.233562 1.089319 2.112700 3.442173 3.959115 16 C 1.534879 2.520313 3.744599 4.334930 3.943272 17 H 2.192703 3.479652 4.631889 4.993516 4.347796 18 H 2.181251 2.816743 3.914281 4.524768 4.161307 19 H 2.180505 2.744781 4.081957 4.935123 4.761277 20 H 1.105368 2.122770 2.986696 3.281513 2.973435 6 7 8 9 10 6 C 0.000000 7 H 1.105363 0.000000 8 C 1.534881 2.150408 0.000000 9 H 2.192698 2.491425 1.094863 0.000000 10 H 2.181237 3.073595 1.096912 1.773522 0.000000 11 H 2.180526 2.507891 1.096833 1.767006 1.770534 12 H 2.233614 2.724718 2.691274 3.740091 2.932504 13 H 3.495258 3.932971 4.600743 5.563929 4.688809 14 H 3.986600 4.256917 5.419563 6.073364 5.588084 15 H 3.582601 3.830453 4.847412 5.093838 5.048021 16 C 2.649500 2.749160 3.279116 2.984999 3.701816 17 H 2.902073 3.042879 2.985350 2.373590 3.381586 18 H 2.898143 2.561923 3.701396 3.380935 4.362522 19 H 3.610913 3.784398 4.250374 3.947862 4.503570 20 H 2.231621 3.097287 2.749075 3.042296 2.562162 11 12 13 14 15 11 H 0.000000 12 H 2.495596 0.000000 13 H 4.776997 2.441255 0.000000 14 H 5.987297 4.300819 2.506203 0.000000 15 H 5.728478 5.047258 4.300798 2.441255 0.000000 16 C 4.250177 4.847498 5.419510 4.600572 2.691069 17 H 3.948019 5.094300 6.073559 5.563842 3.739757 18 H 4.502817 5.047872 5.587983 4.688845 2.932782 19 H 5.270803 5.728499 5.987017 4.776421 2.494916 20 H 3.784449 3.830428 4.256998 3.933067 2.724690 16 17 18 19 20 16 C 0.000000 17 H 1.094844 0.000000 18 H 1.096917 1.773520 0.000000 19 H 1.096835 1.766976 1.770532 0.000000 20 H 2.150454 2.491250 3.073636 2.508167 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6528325 2.1330832 1.2499697 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3793519676 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.88D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001546 -0.000068 -0.003326 Rot= 1.000000 0.000075 0.000021 0.000141 Ang= 0.02 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) = -312.043179641 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025678929 -0.012455171 -0.011636940 2 6 0.001877799 -0.000351623 -0.000624249 3 6 -0.000024871 -0.000057696 -0.000575815 4 6 -0.000464879 -0.000079514 -0.000335945 5 6 -0.001607948 0.000426983 0.001125426 6 6 -0.025482052 0.012505124 0.011989735 7 1 -0.000842853 0.000572561 0.000156823 8 6 -0.002388785 0.001494102 0.001263432 9 1 -0.000366727 -0.000022125 -0.000008487 10 1 0.000034689 -0.000022731 -0.000186994 11 1 0.000065798 -0.000147786 0.000326327 12 1 0.000085588 -0.000055990 -0.000054549 13 1 0.000010758 0.000035395 0.000086352 14 1 0.000068526 -0.000013768 0.000062441 15 1 -0.000100950 0.000051661 0.000029076 16 6 0.002558496 -0.001441331 -0.000943002 17 1 0.000192937 -0.000028112 -0.000320103 18 1 -0.000174460 -0.000016617 -0.000074325 19 1 0.000212066 0.000228278 0.000190395 20 1 0.000667940 -0.000621641 -0.000469597 ------------------------------------------------------------------- Cartesian Forces: Max 0.025678929 RMS 0.005671554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036744026 RMS 0.004295057 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00221 0.00316 0.00521 0.01180 0.01566 Eigenvalues --- 0.01762 0.01916 0.02354 0.02644 0.03640 Eigenvalues --- 0.06156 0.06844 0.06905 0.06993 0.07003 Eigenvalues --- 0.09547 0.11631 0.14485 0.15074 0.15771 Eigenvalues --- 0.15887 0.15996 0.16005 0.16009 0.16044 Eigenvalues --- 0.16083 0.16332 0.16424 0.20436 0.22039 Eigenvalues --- 0.26777 0.28127 0.28924 0.29443 0.30202 Eigenvalues --- 0.32691 0.33028 0.33369 0.34001 0.34054 Eigenvalues --- 0.34087 0.34154 0.34364 0.34679 0.34941 Eigenvalues --- 0.34980 0.35077 0.35087 0.39556 0.51541 Eigenvalues --- 0.56870 1.36817 1.524541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.01824341D-04 EMin= 2.21099570D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04724427 RMS(Int)= 0.00060120 Iteration 2 RMS(Cart)= 0.00095576 RMS(Int)= 0.00002750 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002750 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86051 -0.00031 0.00000 -0.00503 -0.00502 2.85550 R2 3.11994 -0.03674 0.00000 0.00000 0.00000 3.11994 R3 2.90050 -0.00146 0.00000 -0.00301 -0.00301 2.89749 R4 2.08884 -0.00042 0.00000 -0.00232 -0.00232 2.08652 R5 2.53737 -0.00065 0.00000 -0.00161 -0.00163 2.53574 R6 2.05851 0.00011 0.00000 0.00085 0.00085 2.05936 R7 2.77052 -0.00117 0.00000 -0.00194 -0.00196 2.76856 R8 2.05562 0.00006 0.00000 0.00010 0.00010 2.05573 R9 2.53738 -0.00066 0.00000 -0.00164 -0.00165 2.53573 R10 2.05562 0.00006 0.00000 0.00011 0.00011 2.05573 R11 2.86057 -0.00032 0.00000 -0.00500 -0.00499 2.85558 R12 2.05852 0.00011 0.00000 0.00083 0.00083 2.05935 R13 2.08883 -0.00042 0.00000 -0.00234 -0.00234 2.08649 R14 2.90051 -0.00146 0.00000 -0.00296 -0.00296 2.89755 R15 2.06899 0.00029 0.00000 0.00052 0.00052 2.06951 R16 2.07286 0.00001 0.00000 -0.00048 -0.00048 2.07239 R17 2.07271 0.00001 0.00000 0.00054 0.00054 2.07325 R18 2.06896 0.00030 0.00000 0.00051 0.00051 2.06946 R19 2.07287 0.00001 0.00000 -0.00047 -0.00047 2.07240 R20 2.07272 0.00001 0.00000 0.00055 0.00055 2.07326 A1 1.94645 0.00453 0.00000 0.00599 0.00594 1.95239 A2 1.87206 -0.00080 0.00000 0.00822 0.00814 1.88020 A3 1.88440 0.00007 0.00000 0.00593 0.00586 1.89025 A4 2.13564 -0.00246 0.00000 0.00453 0.00448 2.14012 A5 2.04669 0.00109 0.00000 -0.00288 -0.00286 2.04382 A6 2.09888 0.00133 0.00000 -0.00150 -0.00148 2.09740 A7 2.11649 -0.00350 0.00000 0.00095 0.00086 2.11735 A8 2.10048 0.00178 0.00000 -0.00032 -0.00027 2.10021 A9 2.06603 0.00171 0.00000 -0.00061 -0.00057 2.06545 A10 2.11650 -0.00350 0.00000 0.00088 0.00079 2.11729 A11 2.06603 0.00172 0.00000 -0.00059 -0.00054 2.06549 A12 2.10047 0.00179 0.00000 -0.00028 -0.00024 2.10023 A13 2.13559 -0.00246 0.00000 0.00445 0.00440 2.14000 A14 2.09888 0.00133 0.00000 -0.00144 -0.00142 2.09747 A15 2.04672 0.00109 0.00000 -0.00286 -0.00284 2.04389 A16 1.87200 -0.00080 0.00000 0.00824 0.00816 1.88016 A17 1.94658 0.00453 0.00000 0.00606 0.00601 1.95259 A18 1.88434 0.00007 0.00000 0.00592 0.00585 1.89018 A19 1.95294 -0.00021 0.00000 -0.00154 -0.00154 1.95140 A20 1.93477 0.00041 0.00000 0.00026 0.00026 1.93503 A21 1.93387 -0.00054 0.00000 0.00100 0.00100 1.93486 A22 1.88548 -0.00005 0.00000 0.00022 0.00022 1.88570 A23 1.87550 0.00032 0.00000 0.00022 0.00022 1.87572 A24 1.87839 0.00008 0.00000 -0.00012 -0.00013 1.87826 A25 1.95297 -0.00021 0.00000 -0.00167 -0.00167 1.95130 A26 1.93479 0.00041 0.00000 0.00040 0.00040 1.93519 A27 1.93384 -0.00054 0.00000 0.00096 0.00096 1.93480 A28 1.88550 -0.00005 0.00000 0.00022 0.00022 1.88572 A29 1.87547 0.00032 0.00000 0.00026 0.00026 1.87573 A30 1.87838 0.00009 0.00000 -0.00013 -0.00013 1.87825 D1 2.66762 -0.00174 0.00000 -0.05099 -0.05102 2.61660 D2 -0.54144 -0.00237 0.00000 -0.04868 -0.04870 -0.59014 D3 -1.55572 0.00040 0.00000 -0.03540 -0.03538 -1.59110 D4 1.51841 -0.00024 0.00000 -0.03309 -0.03306 1.48535 D5 3.05551 0.00082 0.00000 0.02183 0.02184 3.07735 D6 -1.12157 0.00090 0.00000 0.02125 0.02126 -1.10031 D7 0.96280 0.00092 0.00000 0.02196 0.02198 0.98478 D8 1.00308 -0.00084 0.00000 0.00475 0.00474 1.00782 D9 3.10920 -0.00076 0.00000 0.00417 0.00416 3.11335 D10 -1.08962 -0.00074 0.00000 0.00489 0.00487 -1.08475 D11 -0.03524 -0.00180 0.00000 0.00246 0.00247 -0.03277 D12 3.08531 -0.00192 0.00000 0.00325 0.00326 3.08858 D13 -3.10740 -0.00114 0.00000 0.00012 0.00012 -3.10728 D14 0.01315 -0.00126 0.00000 0.00091 0.00092 0.01406 D15 -0.22540 -0.00179 0.00000 0.01302 0.01304 -0.21236 D16 2.93672 -0.00167 0.00000 0.01248 0.01250 2.94922 D17 2.93683 -0.00167 0.00000 0.01224 0.01225 2.94909 D18 -0.18423 -0.00156 0.00000 0.01171 0.01172 -0.17252 D19 -0.03538 -0.00180 0.00000 0.00279 0.00280 -0.03258 D20 -3.10750 -0.00113 0.00000 0.00034 0.00034 -3.10716 D21 3.08528 -0.00192 0.00000 0.00333 0.00334 3.08862 D22 0.01316 -0.00126 0.00000 0.00088 0.00088 0.01405 D23 -1.55560 0.00040 0.00000 -0.03561 -0.03559 -1.59119 D24 2.66777 -0.00175 0.00000 -0.05124 -0.05126 2.61650 D25 1.51848 -0.00023 0.00000 -0.03318 -0.03316 1.48532 D26 -0.54134 -0.00238 0.00000 -0.04881 -0.04883 -0.59017 D27 3.05615 0.00082 0.00000 0.02292 0.02293 3.07908 D28 -1.12098 0.00090 0.00000 0.02233 0.02234 -1.09864 D29 0.96341 0.00092 0.00000 0.02299 0.02300 0.98641 D30 1.00376 -0.00084 0.00000 0.00578 0.00577 1.00953 D31 3.10982 -0.00076 0.00000 0.00519 0.00518 3.11500 D32 -1.08898 -0.00074 0.00000 0.00585 0.00584 -1.08313 Item Value Threshold Converged? Maximum Force 0.004535 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.153864 0.001800 NO RMS Displacement 0.047237 0.001200 NO Predicted change in Energy=-2.056378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052450 0.014199 0.002470 2 6 0 -0.011155 0.073599 1.511801 3 6 0 1.136913 0.043123 2.205768 4 6 0 2.430730 -0.091656 1.531776 5 6 0 2.509945 -0.429240 0.235500 6 6 0 1.289998 -0.731924 -0.603280 7 1 0 1.098424 -1.817373 -0.538556 8 6 0 1.505463 -0.368115 -2.077144 9 1 0 0.644753 -0.645753 -2.694734 10 1 0 1.673236 0.709418 -2.193064 11 1 0 2.383073 -0.886374 -2.483191 12 1 0 3.482715 -0.555697 -0.239156 13 1 0 3.335513 0.070640 2.113529 14 1 0 1.126502 0.137681 3.289445 15 1 0 -0.960781 0.206589 2.029598 16 6 0 -1.333774 -0.655761 -0.507756 17 1 0 -1.393061 -0.640471 -1.601156 18 1 0 -1.385820 -1.700801 -0.179333 19 1 0 -2.223268 -0.141943 -0.122434 20 1 0 -0.029257 1.051345 -0.375569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511064 0.000000 3 C 2.503986 1.341856 0.000000 4 C 2.918247 2.447552 1.465058 0.000000 5 C 2.610902 2.870145 2.447509 1.341852 0.000000 6 C 1.651000 2.610639 2.918028 2.503932 1.511106 7 H 2.229770 3.001816 3.315757 3.006561 2.125669 8 C 2.626414 3.921194 4.318365 3.735886 2.522110 9 H 2.862960 4.317710 4.973097 4.621702 3.480243 10 H 2.877793 4.119158 4.481218 3.884579 2.809724 11 H 3.594624 4.755401 4.939961 4.093141 2.759774 12 H 3.588950 3.958408 3.440790 2.111447 1.089758 13 H 3.992249 3.400334 2.200706 1.087847 2.111501 14 H 3.494193 2.111490 1.087844 2.200683 3.400278 15 H 2.229647 1.089766 2.111416 3.440803 3.958409 16 C 1.533286 2.521884 3.735766 4.318494 3.921468 17 H 2.190308 3.479952 4.621768 4.973715 4.318724 18 H 2.179944 2.810362 3.885121 4.481439 4.118973 19 H 2.180007 2.758737 4.092138 4.939498 4.755414 20 H 1.104139 2.125672 3.006620 3.316014 3.002179 6 7 8 9 10 6 C 0.000000 7 H 1.104123 0.000000 8 C 1.533315 2.152505 0.000000 9 H 2.190422 2.495519 1.095136 0.000000 10 H 2.179851 3.074488 1.096660 1.773679 0.000000 11 H 2.180076 2.509719 1.097118 1.767600 1.770479 12 H 2.229720 2.714095 2.706088 3.753932 2.948303 13 H 3.494180 3.950028 4.593836 5.556331 4.660252 14 H 3.992024 4.298444 5.403676 6.054441 5.539288 15 H 3.588713 3.864215 4.824725 5.061970 5.002175 16 C 2.626615 2.695529 3.256836 2.949159 3.707571 17 H 2.864075 2.953255 2.949947 2.312710 3.402166 18 H 2.877231 2.512787 3.706380 3.400529 4.384301 19 H 3.594764 3.743509 4.216098 3.885370 4.493892 20 H 2.229873 3.086708 2.695475 2.951772 2.513699 11 12 13 14 15 11 H 0.000000 12 H 2.520764 0.000000 13 H 4.790914 2.439077 0.000000 14 H 5.995914 4.299249 2.503398 0.000000 15 H 5.721992 5.047077 4.299264 2.438999 0.000000 16 C 4.215505 4.825011 5.403798 4.593610 2.705723 17 H 3.885569 5.063144 6.055079 5.556231 3.753232 18 H 4.491727 5.001748 5.539514 4.660923 2.949266 19 H 5.229315 5.722156 5.995396 4.789580 2.519244 20 H 3.743817 3.864601 4.298729 3.950049 2.714070 16 17 18 19 20 16 C 0.000000 17 H 1.095113 0.000000 18 H 1.096668 1.773678 0.000000 19 H 1.097124 1.767595 1.770479 0.000000 20 H 2.152544 2.494848 3.074586 2.510319 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6703157 2.1320474 1.2593213 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.8797380846 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.60D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000912 0.001086 0.000582 Rot= 1.000000 0.000183 0.000052 0.000314 Ang= 0.04 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 Symmetry not 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) = -312.043399977 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026838063 -0.015252608 -0.012042204 2 6 -0.000108945 0.000149829 -0.000014535 3 6 0.000150242 0.000001050 -0.000030331 4 6 -0.000113494 0.000009042 0.000116516 5 6 0.000039776 -0.000144789 -0.000082643 6 6 -0.026853376 0.015230184 0.012004032 7 1 -0.000177992 0.000041898 0.000049536 8 6 -0.000227318 0.000065157 0.000176676 9 1 -0.000077594 -0.000007297 0.000029020 10 1 0.000023155 0.000018741 -0.000046291 11 1 0.000017998 -0.000011837 -0.000003107 12 1 0.000018649 0.000033915 0.000043687 13 1 -0.000004738 0.000017930 0.000008555 14 1 0.000010672 -0.000015724 0.000006537 15 1 0.000032658 -0.000018076 0.000048074 16 6 0.000287893 -0.000046889 -0.000104920 17 1 0.000054109 -0.000005617 -0.000058352 18 1 -0.000042839 -0.000017284 0.000008593 19 1 -0.000010916 0.000014389 0.000001095 20 1 0.000143996 -0.000062013 -0.000109937 ------------------------------------------------------------------- Cartesian Forces: Max 0.026853376 RMS 0.006049097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032831701 RMS 0.003677540 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-04 DEPred=-2.06D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.5202D-01 4.1250D-01 Trust test= 1.07D+00 RLast= 1.37D-01 DXMaxT set to 1.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00316 0.00529 0.01180 0.01562 Eigenvalues --- 0.01761 0.01916 0.02354 0.02639 0.03560 Eigenvalues --- 0.05959 0.06853 0.06904 0.06982 0.06990 Eigenvalues --- 0.09591 0.11727 0.14526 0.14983 0.15766 Eigenvalues --- 0.15884 0.15996 0.16004 0.16010 0.16037 Eigenvalues --- 0.16082 0.16334 0.16423 0.20462 0.22038 Eigenvalues --- 0.26633 0.27427 0.28894 0.29379 0.30185 Eigenvalues --- 0.32321 0.33001 0.33156 0.34001 0.34054 Eigenvalues --- 0.34087 0.34146 0.34360 0.34511 0.34941 Eigenvalues --- 0.34977 0.35077 0.35085 0.38778 0.51542 Eigenvalues --- 0.56860 1.38971 1.524891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.36300111D-06 EMin= 2.22696271D-03 Quartic linear search produced a step of 0.11231. Iteration 1 RMS(Cart)= 0.00749349 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 0.00026 -0.00056 0.00014 -0.00042 2.85508 R2 3.11994 -0.03283 0.00000 0.00000 -0.00000 3.11994 R3 2.89749 -0.00017 -0.00034 -0.00021 -0.00054 2.89695 R4 2.08652 -0.00002 -0.00026 0.00021 -0.00006 2.08646 R5 2.53574 -0.00032 -0.00018 0.00033 0.00014 2.53588 R6 2.05936 -0.00001 0.00009 -0.00007 0.00002 2.05938 R7 2.76856 -0.00074 -0.00022 0.00013 -0.00009 2.76846 R8 2.05573 0.00001 0.00001 -0.00000 0.00001 2.05574 R9 2.53573 -0.00025 -0.00019 0.00032 0.00013 2.53587 R10 2.05573 0.00000 0.00001 -0.00001 0.00000 2.05574 R11 2.85558 0.00029 -0.00056 0.00005 -0.00051 2.85506 R12 2.05935 -0.00001 0.00009 -0.00005 0.00004 2.05939 R13 2.08649 -0.00001 -0.00026 0.00021 -0.00005 2.08644 R14 2.89755 -0.00017 -0.00033 -0.00030 -0.00064 2.89691 R15 2.06951 0.00005 0.00006 0.00005 0.00010 2.06961 R16 2.07239 0.00003 -0.00005 0.00010 0.00005 2.07243 R17 2.07325 0.00002 0.00006 0.00007 0.00013 2.07338 R18 2.06946 0.00006 0.00006 0.00006 0.00012 2.06958 R19 2.07240 0.00002 -0.00005 0.00009 0.00004 2.07244 R20 2.07326 0.00002 0.00006 0.00005 0.00011 2.07337 A1 1.95239 0.00064 0.00067 0.00082 0.00148 1.95387 A2 1.88020 -0.00007 0.00091 -0.00015 0.00076 1.88096 A3 1.89025 -0.00008 0.00066 -0.00048 0.00016 1.89042 A4 2.14012 -0.00172 0.00050 -0.00045 0.00005 2.14017 A5 2.04382 0.00094 -0.00032 0.00064 0.00032 2.04414 A6 2.09740 0.00080 -0.00017 -0.00011 -0.00028 2.09712 A7 2.11735 -0.00251 0.00010 0.00046 0.00054 2.11789 A8 2.10021 0.00128 -0.00003 -0.00017 -0.00020 2.10001 A9 2.06545 0.00124 -0.00006 -0.00028 -0.00034 2.06511 A10 2.11729 -0.00244 0.00009 0.00050 0.00058 2.11787 A11 2.06549 0.00120 -0.00006 -0.00028 -0.00034 2.06515 A12 2.10023 0.00125 -0.00003 -0.00021 -0.00023 2.10000 A13 2.14000 -0.00160 0.00049 -0.00045 0.00004 2.14003 A14 2.09747 0.00074 -0.00016 -0.00013 -0.00028 2.09718 A15 2.04389 0.00087 -0.00032 0.00065 0.00034 2.04422 A16 1.88016 -0.00007 0.00092 -0.00034 0.00057 1.88074 A17 1.95259 0.00059 0.00067 0.00053 0.00120 1.95379 A18 1.89018 -0.00006 0.00066 -0.00062 0.00003 1.89021 A19 1.95140 -0.00010 -0.00017 -0.00065 -0.00082 1.95058 A20 1.93503 0.00008 0.00003 0.00029 0.00032 1.93535 A21 1.93486 0.00000 0.00011 0.00041 0.00052 1.93538 A22 1.88570 0.00000 0.00002 -0.00003 -0.00001 1.88569 A23 1.87572 0.00004 0.00002 0.00008 0.00011 1.87583 A24 1.87826 -0.00002 -0.00001 -0.00010 -0.00012 1.87815 A25 1.95130 -0.00008 -0.00019 -0.00044 -0.00063 1.95067 A26 1.93519 0.00006 0.00004 0.00018 0.00023 1.93541 A27 1.93480 -0.00000 0.00011 0.00040 0.00051 1.93531 A28 1.88572 0.00000 0.00002 -0.00004 -0.00002 1.88570 A29 1.87573 0.00003 0.00003 0.00002 0.00005 1.87578 A30 1.87825 -0.00002 -0.00001 -0.00013 -0.00014 1.87810 D1 2.61660 -0.00029 -0.00573 -0.00154 -0.00727 2.60932 D2 -0.59014 0.00002 -0.00547 -0.00015 -0.00562 -0.59576 D3 -1.59110 -0.00005 -0.00397 -0.00175 -0.00572 -1.59682 D4 1.48535 0.00025 -0.00371 -0.00036 -0.00407 1.48128 D5 3.07735 0.00014 0.00245 0.00443 0.00688 3.08422 D6 -1.10031 0.00014 0.00239 0.00420 0.00659 -1.09372 D7 0.98478 0.00015 0.00247 0.00442 0.00689 0.99166 D8 1.00782 -0.00010 0.00053 0.00443 0.00496 1.01278 D9 3.11335 -0.00011 0.00047 0.00420 0.00467 3.11802 D10 -1.08475 -0.00009 0.00055 0.00442 0.00497 -1.07978 D11 -0.03277 0.00035 0.00028 0.00071 0.00099 -0.03178 D12 3.08858 0.00056 0.00037 0.00091 0.00128 3.08986 D13 -3.10728 0.00004 0.00001 -0.00075 -0.00073 -3.10801 D14 0.01406 0.00024 0.00010 -0.00054 -0.00044 0.01363 D15 -0.21236 0.00072 0.00146 0.00074 0.00220 -0.21016 D16 2.94922 0.00050 0.00140 0.00037 0.00178 2.95100 D17 2.94909 0.00051 0.00138 0.00054 0.00191 2.95100 D18 -0.17252 0.00030 0.00132 0.00017 0.00149 -0.17103 D19 -0.03258 0.00034 0.00031 0.00051 0.00082 -0.03176 D20 -3.10716 0.00002 0.00004 -0.00086 -0.00083 -3.10799 D21 3.08862 0.00055 0.00038 0.00088 0.00126 3.08988 D22 0.01405 0.00024 0.00010 -0.00049 -0.00039 0.01365 D23 -1.59119 -0.00006 -0.00400 -0.00185 -0.00584 -1.59703 D24 2.61650 -0.00029 -0.00576 -0.00119 -0.00695 2.60956 D25 1.48532 0.00025 -0.00372 -0.00054 -0.00426 1.48106 D26 -0.59017 0.00002 -0.00548 0.00012 -0.00537 -0.59554 D27 3.07908 0.00013 0.00258 0.00216 0.00474 3.08382 D28 -1.09864 0.00012 0.00251 0.00189 0.00440 -1.09424 D29 0.98641 0.00014 0.00258 0.00221 0.00480 0.99121 D30 1.00953 -0.00010 0.00065 0.00265 0.00330 1.01283 D31 3.11500 -0.00011 0.00058 0.00238 0.00296 3.11795 D32 -1.08313 -0.00009 0.00066 0.00270 0.00336 -1.07978 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.028381 0.001800 NO RMS Displacement 0.007494 0.001200 NO Predicted change in Energy=-4.025571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052875 0.013842 0.002342 2 6 0 -0.011062 0.078805 1.511207 3 6 0 1.137031 0.046257 2.205182 4 6 0 2.430604 -0.095139 1.532185 5 6 0 2.509882 -0.434435 0.236287 6 6 0 1.289804 -0.731541 -0.603808 7 1 0 1.095587 -1.816749 -0.543569 8 6 0 1.504106 -0.361860 -2.076030 9 1 0 0.640036 -0.631923 -2.692384 10 1 0 1.677447 0.715289 -2.187461 11 1 0 2.377804 -0.882938 -2.487059 12 1 0 3.482818 -0.564867 -0.237008 13 1 0 3.335540 0.064101 2.114550 14 1 0 1.126848 0.143805 3.288602 15 1 0 -0.960073 0.216072 2.029042 16 6 0 -1.331382 -0.661572 -0.506894 17 1 0 -1.385861 -0.655489 -1.600697 18 1 0 -1.383838 -1.703908 -0.169981 19 1 0 -2.223188 -0.145588 -0.129734 20 1 0 -0.031534 1.049322 -0.380260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510841 0.000000 3 C 2.503884 1.341932 0.000000 4 C 2.918898 2.447945 1.465008 0.000000 5 C 2.612165 2.871236 2.447924 1.341923 0.000000 6 C 1.651000 2.611934 2.918688 2.503777 1.510835 7 H 2.228912 3.006643 3.320865 3.009147 2.125841 8 C 2.623923 3.918952 4.316258 3.734803 2.522630 9 H 2.856341 4.312683 4.969214 4.619660 3.480294 10 H 2.877721 4.115376 4.476044 3.880697 2.808802 11 H 3.592984 4.755813 4.941665 4.096064 2.763189 12 H 3.590727 3.959516 3.441001 2.111361 1.089782 13 H 3.993157 3.400586 2.200449 1.087849 2.111426 14 H 3.494015 2.111445 1.087850 2.200426 3.400554 15 H 2.229668 1.089778 2.111328 3.440989 3.959510 16 C 1.532999 2.522723 3.734895 4.316391 3.919084 17 H 2.189655 3.480403 4.619756 4.969341 4.312794 18 H 2.179868 2.808731 3.880626 4.476101 4.115541 19 H 2.180165 2.763428 4.096304 4.941892 4.755981 20 H 1.104109 2.126021 3.009351 3.321048 3.006736 6 7 8 9 10 6 C 0.000000 7 H 1.104095 0.000000 8 C 1.532979 2.152214 0.000000 9 H 2.189582 2.495745 1.095191 0.000000 10 H 2.179803 3.074437 1.096684 1.773739 0.000000 11 H 2.180206 2.508632 1.097185 1.767769 1.770477 12 H 2.229716 2.712943 2.708969 3.756964 2.949988 13 H 3.493931 3.952289 4.593099 5.554891 4.656245 14 H 3.992949 4.304682 5.401601 6.050697 5.533265 15 H 3.590517 3.869939 4.822634 5.056808 4.998463 16 C 2.623910 2.688114 3.254536 2.943422 3.711214 17 H 2.856354 2.936601 2.943479 2.301433 3.406932 18 H 2.877859 2.509951 3.711379 3.407013 4.392518 19 H 3.592938 3.738757 4.210411 3.873209 4.493363 20 H 2.228762 3.084062 2.687985 2.936581 2.509616 11 12 13 14 15 11 H 0.000000 12 H 2.526846 0.000000 13 H 4.794679 2.438672 0.000000 14 H 5.998112 4.299156 2.502612 0.000000 15 H 5.722273 5.048181 4.299150 2.438637 0.000000 16 C 4.210477 4.822729 5.401734 4.593181 2.709077 17 H 3.873312 5.056866 6.050826 5.554982 3.757116 18 H 4.493640 4.998625 5.533305 4.656113 2.949848 19 H 5.222049 5.722395 5.998353 4.794946 2.527167 20 H 3.738602 3.869987 4.304872 3.952513 2.713158 16 17 18 19 20 16 C 0.000000 17 H 1.095176 0.000000 18 H 1.096689 1.773735 0.000000 19 H 1.097181 1.767724 1.770449 0.000000 20 H 2.152394 2.496007 3.074609 2.508769 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6715280 2.1316633 1.2603239 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9148595980 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.56D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000052 0.000006 0.000271 Rot= 1.000000 -0.000027 -0.000010 -0.000010 Ang= -0.00 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 Symmetry not 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) = -312.043404436 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027047191 -0.015129601 -0.012188597 2 6 -0.000050168 0.000043324 0.000034125 3 6 0.000045267 -0.000003690 -0.000050828 4 6 -0.000057385 0.000005819 0.000025584 5 6 0.000046669 -0.000017165 0.000008062 6 6 -0.026986999 0.015079396 0.012149554 7 1 -0.000049303 0.000005430 0.000022882 8 6 -0.000000266 0.000005885 -0.000024036 9 1 -0.000001530 0.000006473 -0.000004117 10 1 0.000002321 0.000001180 -0.000016514 11 1 -0.000008162 0.000005152 0.000001684 12 1 -0.000009001 0.000002691 0.000022090 13 1 -0.000001434 0.000001465 0.000010281 14 1 0.000003701 -0.000001029 0.000002971 15 1 0.000017994 0.000003295 0.000010008 16 6 -0.000021628 0.000011480 0.000017665 17 1 0.000005434 -0.000002156 -0.000003233 18 1 -0.000004943 0.000000297 -0.000005278 19 1 -0.000000445 -0.000005825 -0.000002696 20 1 0.000022686 -0.000012422 -0.000009606 ------------------------------------------------------------------- Cartesian Forces: Max 0.027047191 RMS 0.006072258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032355021 RMS 0.003621633 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.46D-06 DEPred=-4.03D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 2.5567D-01 7.3333D-02 Trust test= 1.11D+00 RLast= 2.44D-02 DXMaxT set to 1.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00208 0.00317 0.00519 0.01180 0.01555 Eigenvalues --- 0.01760 0.01915 0.02354 0.02625 0.03527 Eigenvalues --- 0.05994 0.06856 0.06917 0.06975 0.06991 Eigenvalues --- 0.09602 0.11726 0.14534 0.14855 0.15775 Eigenvalues --- 0.15904 0.15991 0.15997 0.16010 0.16034 Eigenvalues --- 0.16080 0.16326 0.16414 0.20465 0.22043 Eigenvalues --- 0.26773 0.27684 0.28966 0.29387 0.30125 Eigenvalues --- 0.31295 0.33019 0.33131 0.34001 0.34055 Eigenvalues --- 0.34090 0.34123 0.34339 0.34404 0.34947 Eigenvalues --- 0.34970 0.35077 0.35087 0.38983 0.51544 Eigenvalues --- 0.56921 1.40881 1.523421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62286201D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38199 -0.38199 Iteration 1 RMS(Cart)= 0.00344308 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85508 0.00031 -0.00016 0.00013 -0.00003 2.85505 R2 3.11994 -0.03236 -0.00000 0.00000 -0.00000 3.11994 R3 2.89695 0.00001 -0.00021 0.00030 0.00009 2.89704 R4 2.08646 -0.00001 -0.00002 0.00001 -0.00001 2.08645 R5 2.53588 -0.00048 0.00005 -0.00012 -0.00007 2.53581 R6 2.05938 -0.00001 0.00001 -0.00004 -0.00003 2.05935 R7 2.76846 -0.00086 -0.00004 -0.00016 -0.00020 2.76827 R8 2.05574 0.00000 0.00000 0.00000 0.00001 2.05575 R9 2.53587 -0.00043 0.00005 -0.00007 -0.00002 2.53585 R10 2.05574 0.00000 0.00000 0.00001 0.00001 2.05575 R11 2.85506 0.00035 -0.00020 0.00026 0.00006 2.85513 R12 2.05939 -0.00002 0.00002 -0.00006 -0.00005 2.05934 R13 2.08644 0.00000 -0.00002 0.00004 0.00002 2.08646 R14 2.89691 0.00004 -0.00024 0.00042 0.00018 2.89709 R15 2.06961 0.00000 0.00004 -0.00001 0.00003 2.06964 R16 2.07243 0.00000 0.00002 -0.00002 -0.00000 2.07243 R17 2.07338 -0.00001 0.00005 -0.00008 -0.00004 2.07334 R18 2.06958 0.00000 0.00005 -0.00001 0.00003 2.06962 R19 2.07244 -0.00000 0.00002 -0.00003 -0.00002 2.07242 R20 2.07337 -0.00000 0.00004 -0.00006 -0.00002 2.07335 A1 1.95387 -0.00002 0.00057 -0.00069 -0.00012 1.95375 A2 1.88096 0.00002 0.00029 -0.00049 -0.00020 1.88075 A3 1.89042 -0.00000 0.00006 -0.00029 -0.00023 1.89019 A4 2.14017 -0.00145 0.00002 0.00013 0.00015 2.14032 A5 2.04414 0.00076 0.00012 -0.00015 -0.00003 2.04411 A6 2.09712 0.00070 -0.00011 -0.00000 -0.00011 2.09702 A7 2.11789 -0.00253 0.00021 0.00001 0.00022 2.11811 A8 2.10001 0.00128 -0.00007 -0.00000 -0.00008 2.09994 A9 2.06511 0.00125 -0.00013 -0.00001 -0.00015 2.06497 A10 2.11787 -0.00251 0.00022 0.00004 0.00026 2.11814 A11 2.06515 0.00124 -0.00013 -0.00006 -0.00019 2.06496 A12 2.10000 0.00127 -0.00009 0.00002 -0.00007 2.09992 A13 2.14003 -0.00139 0.00001 0.00029 0.00031 2.14034 A14 2.09718 0.00068 -0.00011 -0.00006 -0.00017 2.09701 A15 2.04422 0.00073 0.00013 -0.00025 -0.00013 2.04410 A16 1.88074 0.00001 0.00022 -0.00008 0.00014 1.88087 A17 1.95379 0.00003 0.00046 -0.00031 0.00015 1.95393 A18 1.89021 0.00000 0.00001 0.00007 0.00008 1.89030 A19 1.95058 0.00000 -0.00031 0.00022 -0.00009 1.95049 A20 1.93535 0.00002 0.00012 -0.00002 0.00010 1.93545 A21 1.93538 -0.00000 0.00020 -0.00013 0.00007 1.93545 A22 1.88569 -0.00001 -0.00000 -0.00010 -0.00010 1.88560 A23 1.87583 -0.00000 0.00004 -0.00002 0.00003 1.87585 A24 1.87815 -0.00001 -0.00004 0.00004 -0.00001 1.87814 A25 1.95067 -0.00001 -0.00024 0.00008 -0.00016 1.95051 A26 1.93541 0.00001 0.00009 -0.00007 0.00002 1.93543 A27 1.93531 0.00001 0.00020 -0.00006 0.00014 1.93544 A28 1.88570 -0.00000 -0.00001 -0.00006 -0.00007 1.88563 A29 1.87578 0.00000 0.00002 0.00004 0.00005 1.87583 A30 1.87810 -0.00001 -0.00005 0.00008 0.00002 1.87812 D1 2.60932 -0.00011 -0.00278 -0.00002 -0.00280 2.60653 D2 -0.59576 0.00015 -0.00215 -0.00037 -0.00252 -0.59828 D3 -1.59682 -0.00011 -0.00219 -0.00109 -0.00328 -1.60010 D4 1.48128 0.00015 -0.00156 -0.00145 -0.00300 1.47827 D5 3.08422 0.00001 0.00263 -0.00154 0.00109 3.08531 D6 -1.09372 0.00000 0.00252 -0.00161 0.00091 -1.09282 D7 0.99166 0.00001 0.00263 -0.00160 0.00104 0.99270 D8 1.01278 -0.00000 0.00190 -0.00033 0.00156 1.01435 D9 3.11802 -0.00001 0.00178 -0.00040 0.00138 3.11940 D10 -1.07978 -0.00000 0.00190 -0.00039 0.00151 -1.07827 D11 -0.03178 0.00034 0.00038 -0.00001 0.00036 -0.03142 D12 3.08986 0.00053 0.00049 -0.00011 0.00038 3.09024 D13 -3.10801 0.00008 -0.00028 0.00036 0.00008 -3.10794 D14 0.01363 0.00026 -0.00017 0.00026 0.00009 0.01372 D15 -0.21016 0.00069 0.00084 0.00057 0.00141 -0.20875 D16 2.95100 0.00050 0.00068 0.00072 0.00140 2.95240 D17 2.95100 0.00051 0.00073 0.00067 0.00140 2.95240 D18 -0.17103 0.00032 0.00057 0.00082 0.00138 -0.16965 D19 -0.03176 0.00034 0.00031 -0.00007 0.00025 -0.03152 D20 -3.10799 0.00007 -0.00032 0.00035 0.00004 -3.10795 D21 3.08988 0.00052 0.00048 -0.00022 0.00026 3.09014 D22 0.01365 0.00026 -0.00015 0.00020 0.00005 0.01370 D23 -1.59703 -0.00009 -0.00223 -0.00071 -0.00295 -1.59998 D24 2.60956 -0.00012 -0.00265 -0.00057 -0.00322 2.60633 D25 1.48106 0.00016 -0.00163 -0.00112 -0.00274 1.47832 D26 -0.59554 0.00014 -0.00205 -0.00097 -0.00302 -0.59856 D27 3.08382 0.00002 0.00181 0.00010 0.00191 3.08573 D28 -1.09424 0.00002 0.00168 0.00011 0.00179 -1.09245 D29 0.99121 0.00002 0.00183 0.00006 0.00189 0.99310 D30 1.01283 -0.00002 0.00126 0.00034 0.00160 1.01443 D31 3.11795 -0.00002 0.00113 0.00035 0.00148 3.11944 D32 -1.07978 -0.00001 0.00128 0.00030 0.00158 -1.07819 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012360 0.001800 NO RMS Displacement 0.003443 0.001200 NO Predicted change in Energy=-2.847205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053142 0.013240 0.001877 2 6 0 -0.011042 0.081202 1.510587 3 6 0 1.136929 0.047938 2.204661 4 6 0 2.430355 -0.096773 1.532315 5 6 0 2.509733 -0.436890 0.236649 6 6 0 1.289777 -0.731464 -0.604576 7 1 0 1.094586 -1.816631 -0.546589 8 6 0 1.504688 -0.358817 -2.076058 9 1 0 0.639788 -0.625382 -2.692794 10 1 0 1.680498 0.718174 -2.185113 11 1 0 2.377028 -0.880979 -2.488544 12 1 0 3.482749 -0.569727 -0.235756 13 1 0 3.335306 0.060724 2.115141 14 1 0 1.126771 0.147377 3.287913 15 1 0 -0.959772 0.221031 2.028219 16 6 0 -1.331239 -0.664395 -0.505577 17 1 0 -1.385412 -0.661460 -1.599427 18 1 0 -1.383092 -1.705818 -0.165792 19 1 0 -2.223465 -0.147941 -0.130086 20 1 0 -0.033345 1.048074 -0.382534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510827 0.000000 3 C 2.503943 1.341895 0.000000 4 C 2.919263 2.447972 1.464903 0.000000 5 C 2.612673 2.871523 2.448003 1.341913 0.000000 6 C 1.651000 2.612751 2.919356 2.504007 1.510869 7 H 2.228570 3.009345 3.323821 3.010653 2.125980 8 C 2.623561 3.918555 4.315698 3.734419 2.522860 9 H 2.854688 4.311758 4.968458 4.619211 3.480497 10 H 2.878431 4.114030 4.473791 3.878878 2.808333 11 H 3.592708 4.756229 4.942358 4.096966 2.764327 12 H 3.591496 3.959798 3.440932 2.111230 1.089758 13 H 3.993710 3.400581 2.200236 1.087855 2.111380 14 H 3.494027 2.111371 1.087854 2.200242 3.400612 15 H 2.229623 1.089763 2.111220 3.440913 3.959804 16 C 1.533046 2.522648 3.734255 4.315644 3.918638 17 H 2.189598 3.480320 4.619149 4.968577 4.312049 18 H 2.179918 2.808239 3.878816 4.473809 4.114149 19 H 2.180297 2.763897 4.096542 4.942087 4.756169 20 H 1.104103 2.125851 3.010547 3.323723 3.009277 6 7 8 9 10 6 C 0.000000 7 H 1.104106 0.000000 8 C 1.533073 2.152367 0.000000 9 H 2.189611 2.496420 1.095205 0.000000 10 H 2.179957 3.074621 1.096682 1.773686 0.000000 11 H 2.180323 2.508245 1.097166 1.767781 1.770455 12 H 2.229644 2.711957 2.709967 3.758001 2.950728 13 H 3.494082 3.953492 4.592748 5.554530 4.654333 14 H 3.993795 4.308337 5.401041 6.050056 5.530501 15 H 3.591563 3.873253 4.822331 5.055984 4.997033 16 C 2.623743 2.685881 3.256112 2.944552 3.715225 17 H 2.855043 2.931430 2.944733 2.301780 3.412656 18 H 2.878564 2.509218 3.715213 3.412496 4.397611 19 H 3.592841 3.737307 4.210748 3.872162 4.496022 20 H 2.228612 3.083128 2.685687 2.931018 2.509061 11 12 13 14 15 11 H 0.000000 12 H 2.528746 0.000000 13 H 4.795730 2.438426 0.000000 14 H 5.999010 4.298966 2.502105 0.000000 15 H 5.722745 5.048453 4.298948 2.438426 0.000000 16 C 4.210737 4.822473 5.400982 4.592533 2.709629 17 H 3.872296 5.056383 6.050186 5.554402 3.757629 18 H 4.496003 4.997200 5.530516 4.654227 2.950530 19 H 5.221513 5.722757 5.998710 4.795207 2.528109 20 H 3.737168 3.873208 4.308254 3.953392 2.711825 16 17 18 19 20 16 C 0.000000 17 H 1.095194 0.000000 18 H 1.096679 1.773696 0.000000 19 H 1.097171 1.767766 1.770447 0.000000 20 H 2.152258 2.496282 3.074527 2.508148 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6702952 2.1318139 1.2605268 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9058434933 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.54D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000022 -0.000096 -0.000100 Rot= 1.000000 0.000000 0.000002 -0.000014 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) = -312.043404747 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026984324 -0.014995625 -0.012178735 2 6 -0.000020180 0.000006557 0.000000726 3 6 0.000011470 0.000005895 0.000000271 4 6 -0.000011436 -0.000007432 0.000003268 5 6 0.000014184 -0.000022351 -0.000023971 6 6 -0.027010143 0.015025884 0.012199561 7 1 0.000007070 0.000008655 -0.000004214 8 6 0.000021098 -0.000016204 0.000003693 9 1 -0.000003403 -0.000002958 0.000001568 10 1 -0.000001627 -0.000001579 0.000003190 11 1 0.000003031 0.000000821 -0.000003253 12 1 0.000003097 0.000003106 0.000000952 13 1 0.000002092 -0.000000990 -0.000000485 14 1 0.000000340 0.000003594 0.000001785 15 1 0.000000697 -0.000001347 -0.000000366 16 6 -0.000008338 0.000003109 0.000004468 17 1 -0.000000048 -0.000000511 -0.000003284 18 1 -0.000000303 -0.000002382 -0.000000891 19 1 -0.000000119 -0.000001462 0.000000075 20 1 0.000008195 -0.000004779 -0.000004358 ------------------------------------------------------------------- Cartesian Forces: Max 0.027010143 RMS 0.006062867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032296466 RMS 0.003614713 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.11D-07 DEPred=-2.85D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.03D-02 DXMaxT set to 1.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00190 0.00317 0.00479 0.01182 0.01575 Eigenvalues --- 0.01761 0.01913 0.02353 0.02578 0.03929 Eigenvalues --- 0.06037 0.06866 0.06910 0.06978 0.06988 Eigenvalues --- 0.09609 0.11750 0.14533 0.14919 0.15775 Eigenvalues --- 0.15907 0.15997 0.16009 0.16021 0.16047 Eigenvalues --- 0.16084 0.16386 0.16423 0.20368 0.22053 Eigenvalues --- 0.27101 0.27403 0.28950 0.29356 0.30274 Eigenvalues --- 0.31807 0.33026 0.33127 0.34003 0.34054 Eigenvalues --- 0.34099 0.34156 0.34321 0.34386 0.34958 Eigenvalues --- 0.34966 0.35078 0.35090 0.39057 0.51554 Eigenvalues --- 0.56957 1.25207 1.526591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.14401670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26299 -0.24124 -0.02174 Iteration 1 RMS(Cart)= 0.00117152 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85505 0.00032 -0.00002 -0.00000 -0.00002 2.85503 R2 3.11994 -0.03230 -0.00000 0.00000 -0.00000 3.11994 R3 2.89704 0.00001 0.00001 0.00004 0.00005 2.89709 R4 2.08645 -0.00000 -0.00000 -0.00000 -0.00001 2.08645 R5 2.53581 -0.00044 -0.00001 0.00003 0.00002 2.53583 R6 2.05935 -0.00000 -0.00001 0.00000 -0.00000 2.05935 R7 2.76827 -0.00081 -0.00005 0.00007 0.00002 2.76828 R8 2.05575 0.00000 0.00000 0.00000 0.00001 2.05575 R9 2.53585 -0.00045 -0.00000 -0.00000 -0.00001 2.53584 R10 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R11 2.85513 0.00030 0.00001 -0.00008 -0.00008 2.85505 R12 2.05934 0.00000 -0.00001 0.00002 0.00001 2.05935 R13 2.08646 -0.00001 0.00000 -0.00003 -0.00003 2.08643 R14 2.89709 -0.00001 0.00003 -0.00003 0.00000 2.89709 R15 2.06964 0.00000 0.00001 0.00002 0.00003 2.06966 R16 2.07243 -0.00000 -0.00000 -0.00001 -0.00001 2.07242 R17 2.07334 0.00000 -0.00001 0.00001 0.00000 2.07335 R18 2.06962 0.00000 0.00001 0.00002 0.00003 2.06964 R19 2.07242 0.00000 -0.00000 0.00001 0.00000 2.07242 R20 2.07335 -0.00000 -0.00000 -0.00000 -0.00001 2.07335 A1 1.95375 -0.00001 0.00000 0.00005 0.00005 1.95380 A2 1.88075 0.00001 -0.00004 0.00002 -0.00002 1.88074 A3 1.89019 0.00000 -0.00006 0.00003 -0.00003 1.89016 A4 2.14032 -0.00141 0.00004 0.00005 0.00009 2.14041 A5 2.04411 0.00072 -0.00000 -0.00006 -0.00006 2.04405 A6 2.09702 0.00070 -0.00003 0.00001 -0.00003 2.09699 A7 2.11811 -0.00256 0.00007 0.00003 0.00010 2.11822 A8 2.09994 0.00129 -0.00002 -0.00002 -0.00004 2.09989 A9 2.06497 0.00127 -0.00005 -0.00001 -0.00006 2.06491 A10 2.11814 -0.00256 0.00008 0.00001 0.00009 2.11823 A11 2.06496 0.00128 -0.00006 0.00002 -0.00004 2.06492 A12 2.09992 0.00129 -0.00002 -0.00003 -0.00005 2.09987 A13 2.14034 -0.00142 0.00008 -0.00006 0.00002 2.14036 A14 2.09701 0.00071 -0.00005 0.00004 -0.00001 2.09701 A15 2.04410 0.00073 -0.00003 0.00002 -0.00001 2.04409 A16 1.88087 0.00001 0.00005 -0.00026 -0.00022 1.88066 A17 1.95393 -0.00003 0.00006 -0.00012 -0.00006 1.95387 A18 1.89030 -0.00001 0.00002 -0.00027 -0.00025 1.89005 A19 1.95049 -0.00001 -0.00004 -0.00005 -0.00010 1.95039 A20 1.93545 -0.00000 0.00003 -0.00007 -0.00004 1.93542 A21 1.93545 0.00001 0.00003 0.00004 0.00007 1.93552 A22 1.88560 0.00000 -0.00003 0.00002 -0.00000 1.88559 A23 1.87585 0.00000 0.00001 0.00004 0.00004 1.87590 A24 1.87814 0.00000 -0.00000 0.00003 0.00003 1.87817 A25 1.95051 -0.00000 -0.00006 -0.00000 -0.00006 1.95046 A26 1.93543 0.00000 0.00001 -0.00001 -0.00000 1.93543 A27 1.93544 0.00000 0.00005 -0.00001 0.00003 1.93548 A28 1.88563 -0.00000 -0.00002 0.00000 -0.00002 1.88561 A29 1.87583 -0.00000 0.00002 0.00001 0.00003 1.87586 A30 1.87812 -0.00000 0.00000 0.00002 0.00002 1.87814 D1 2.60653 -0.00010 -0.00089 -0.00019 -0.00108 2.60545 D2 -0.59828 0.00011 -0.00078 -0.00027 -0.00105 -0.59933 D3 -1.60010 -0.00010 -0.00099 -0.00011 -0.00110 -1.60120 D4 1.47827 0.00011 -0.00088 -0.00019 -0.00107 1.47721 D5 3.08531 0.00000 0.00044 -0.00007 0.00037 3.08569 D6 -1.09282 0.00000 0.00038 -0.00008 0.00030 -1.09251 D7 0.99270 0.00000 0.00042 -0.00007 0.00035 0.99305 D8 1.01435 -0.00000 0.00052 -0.00014 0.00038 1.01472 D9 3.11940 -0.00000 0.00046 -0.00015 0.00031 3.11971 D10 -1.07827 -0.00000 0.00050 -0.00015 0.00035 -1.07792 D11 -0.03142 0.00025 0.00012 -0.00016 -0.00005 -0.03146 D12 3.09024 0.00042 0.00013 -0.00017 -0.00004 3.09020 D13 -3.10794 0.00004 0.00000 -0.00008 -0.00007 -3.10801 D14 0.01372 0.00021 0.00001 -0.00008 -0.00007 0.01365 D15 -0.20875 0.00058 0.00042 0.00031 0.00073 -0.20801 D16 2.95240 0.00042 0.00041 0.00028 0.00069 2.95308 D17 2.95240 0.00042 0.00041 0.00032 0.00073 2.95312 D18 -0.16965 0.00025 0.00040 0.00028 0.00068 -0.16897 D19 -0.03152 0.00026 0.00008 -0.00010 -0.00002 -0.03154 D20 -3.10795 0.00004 -0.00001 -0.00011 -0.00011 -3.10807 D21 3.09014 0.00042 0.00010 -0.00007 0.00003 3.09017 D22 0.01370 0.00021 0.00000 -0.00007 -0.00006 0.01364 D23 -1.59998 -0.00010 -0.00090 -0.00034 -0.00124 -1.60122 D24 2.60633 -0.00009 -0.00100 0.00023 -0.00076 2.60557 D25 1.47832 0.00010 -0.00081 -0.00034 -0.00115 1.47716 D26 -0.59856 0.00012 -0.00091 0.00024 -0.00067 -0.59923 D27 3.08573 -0.00001 0.00060 -0.00053 0.00007 3.08580 D28 -1.09245 -0.00001 0.00057 -0.00059 -0.00002 -1.09247 D29 0.99310 -0.00001 0.00060 -0.00057 0.00004 0.99314 D30 1.01443 0.00001 0.00049 0.00004 0.00054 1.01496 D31 3.11944 0.00000 0.00045 -0.00001 0.00044 3.11988 D32 -1.07819 0.00000 0.00049 0.00001 0.00050 -1.07770 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003667 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-3.846008D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053396 0.013158 0.001767 2 6 0 -0.011065 0.082072 1.510417 3 6 0 1.136917 0.048538 2.204480 4 6 0 2.430303 -0.097482 1.532320 5 6 0 2.509651 -0.437741 0.236693 6 6 0 1.289660 -0.731210 -0.604794 7 1 0 1.094396 -1.816397 -0.547699 8 6 0 1.504987 -0.357812 -2.076025 9 1 0 0.639952 -0.623538 -2.692959 10 1 0 1.681350 0.719154 -2.184385 11 1 0 2.377085 -0.880181 -2.488761 12 1 0 3.482656 -0.571431 -0.235502 13 1 0 3.335305 0.059209 2.115289 14 1 0 1.126814 0.148733 3.287667 15 1 0 -0.959676 0.222815 2.028016 16 6 0 -1.331276 -0.665360 -0.505132 17 1 0 -1.385355 -0.663401 -1.599004 18 1 0 -1.382769 -1.706513 -0.164462 19 1 0 -2.223702 -0.148896 -0.130142 20 1 0 -0.034141 1.047765 -0.383270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510817 0.000000 3 C 2.504006 1.341905 0.000000 4 C 2.919520 2.448060 1.464913 0.000000 5 C 2.612989 2.871688 2.448072 1.341910 0.000000 6 C 1.651000 2.612936 2.919479 2.503983 1.510828 7 H 2.228590 3.010328 3.324798 3.010946 2.125773 8 C 2.623623 3.918480 4.315475 3.734185 2.522777 9 H 2.854411 4.311622 4.968257 4.618991 3.480396 10 H 2.878721 4.113600 4.473061 3.878367 2.808222 11 H 3.592774 4.756325 4.942373 4.096895 2.764313 12 H 3.591895 3.959973 3.440983 2.111224 1.089761 13 H 3.994045 3.400674 2.200223 1.087857 2.111348 14 H 3.494054 2.111357 1.087858 2.200215 3.400681 15 H 2.229571 1.089761 2.111211 3.440968 3.959975 16 C 1.533072 2.522708 3.734117 4.315458 3.918525 17 H 2.189592 3.480360 4.619004 4.968370 4.311819 18 H 2.179938 2.808172 3.878260 4.472982 4.113593 19 H 2.180341 2.764154 4.096731 4.942286 4.756326 20 H 1.104100 2.125829 3.011027 3.324840 3.010309 6 7 8 9 10 6 C 0.000000 7 H 1.104092 0.000000 8 C 1.533073 2.152170 0.000000 9 H 2.189554 2.496312 1.095219 0.000000 10 H 2.179928 3.074455 1.096677 1.773690 0.000000 11 H 2.180371 2.507890 1.097167 1.767822 1.770470 12 H 2.229605 2.711309 2.710043 3.758029 2.951010 13 H 3.494035 3.953616 4.592504 5.554307 4.653848 14 H 3.994004 4.309619 5.400814 6.049903 5.529579 15 H 3.591847 3.874520 4.822328 5.055960 4.996568 16 C 2.623657 2.685253 3.256790 2.945178 3.716542 17 H 2.854603 2.929813 2.945338 2.302215 3.414499 18 H 2.878713 2.509042 3.716478 3.414313 4.399178 19 H 3.592785 3.736936 4.211085 3.872187 4.496983 20 H 2.228514 3.082865 2.685141 2.929560 2.508966 11 12 13 14 15 11 H 0.000000 12 H 2.528793 0.000000 13 H 4.795615 2.438368 0.000000 14 H 5.999080 4.298993 2.501983 0.000000 15 H 5.722924 5.048629 4.298982 2.438370 0.000000 16 C 4.211042 4.822393 5.400796 4.592416 2.709942 17 H 3.872289 5.056197 6.050023 5.554287 3.757906 18 H 4.496854 4.996581 5.529490 4.653723 2.950979 19 H 5.221600 5.722951 5.998986 4.795410 2.528553 20 H 3.736855 3.874467 4.309665 3.953714 2.711358 16 17 18 19 20 16 C 0.000000 17 H 1.095209 0.000000 18 H 1.096680 1.773696 0.000000 19 H 1.097168 1.767794 1.770457 0.000000 20 H 2.152257 2.496373 3.074528 2.508037 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6697233 2.1319146 1.2605741 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9011733203 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.53D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000042 0.000028 -0.000016 Rot= 1.000000 -0.000003 -0.000001 0.000002 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) = -312.043404778 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026998652 -0.014968190 -0.012193328 2 6 -0.000002704 0.000002442 -0.000000554 3 6 0.000004845 0.000001666 -0.000006539 4 6 -0.000005453 0.000001035 0.000005150 5 6 0.000000431 0.000005231 0.000003130 6 6 -0.026978551 0.014949535 0.012182457 7 1 -0.000007256 -0.000001992 0.000003738 8 6 -0.000004466 0.000004677 -0.000000163 9 1 0.000003501 -0.000000415 -0.000001272 10 1 0.000000103 0.000001686 -0.000002826 11 1 -0.000000188 0.000000288 0.000001235 12 1 -0.000001279 -0.000000470 -0.000000187 13 1 -0.000000382 0.000000939 0.000001085 14 1 -0.000000981 -0.000000873 -0.000000111 15 1 -0.000001386 0.000000213 -0.000000398 16 6 0.000000404 0.000004082 0.000004342 17 1 -0.000000567 0.000001076 0.000002444 18 1 0.000000835 0.000000312 -0.000000243 19 1 -0.000001177 -0.000000649 0.000000308 20 1 -0.000004380 -0.000000591 0.000001729 ------------------------------------------------------------------- Cartesian Forces: Max 0.026998652 RMS 0.006057220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032296809 RMS 0.003614692 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.06D-08 DEPred=-3.85D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 3.49D-03 DXMaxT set to 1.52D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00215 0.00317 0.00434 0.01184 0.01580 Eigenvalues --- 0.01762 0.01916 0.02353 0.02539 0.04518 Eigenvalues --- 0.05839 0.06882 0.06915 0.06972 0.06987 Eigenvalues --- 0.09641 0.11738 0.14532 0.14906 0.15781 Eigenvalues --- 0.15905 0.15997 0.16009 0.16015 0.16075 Eigenvalues --- 0.16104 0.16414 0.16471 0.20265 0.22068 Eigenvalues --- 0.26777 0.27758 0.29218 0.29350 0.30541 Eigenvalues --- 0.31662 0.33118 0.33158 0.34020 0.34056 Eigenvalues --- 0.34119 0.34168 0.34340 0.34382 0.34970 Eigenvalues --- 0.34986 0.35081 0.35087 0.39401 0.51593 Eigenvalues --- 0.57128 1.19065 1.527501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.07485827D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96351 0.12788 -0.13874 0.04735 Iteration 1 RMS(Cart)= 0.00013225 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85503 0.00032 0.00002 -0.00003 -0.00001 2.85502 R2 3.11994 -0.03230 0.00000 0.00000 -0.00000 3.11994 R3 2.89709 -0.00000 0.00003 -0.00005 -0.00002 2.89707 R4 2.08645 -0.00000 0.00000 -0.00001 -0.00000 2.08644 R5 2.53583 -0.00046 -0.00001 0.00001 -0.00001 2.53583 R6 2.05935 0.00000 -0.00000 0.00001 0.00000 2.05935 R7 2.76828 -0.00083 -0.00001 -0.00001 -0.00002 2.76826 R8 2.05575 -0.00000 0.00000 0.00000 0.00000 2.05575 R9 2.53584 -0.00045 -0.00001 0.00001 0.00001 2.53585 R10 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 R11 2.85505 0.00032 0.00003 -0.00002 0.00001 2.85506 R12 2.05935 -0.00000 -0.00001 0.00000 -0.00000 2.05935 R13 2.08643 0.00000 0.00001 0.00000 0.00001 2.08644 R14 2.89709 0.00000 0.00005 -0.00004 0.00000 2.89709 R15 2.06966 -0.00000 -0.00000 0.00000 -0.00000 2.06966 R16 2.07242 0.00000 -0.00000 0.00001 0.00001 2.07242 R17 2.07335 -0.00000 -0.00001 0.00001 -0.00000 2.07334 R18 2.06964 -0.00000 -0.00000 -0.00000 -0.00000 2.06964 R19 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 R20 2.07335 0.00000 -0.00001 0.00001 0.00000 2.07335 A1 1.95380 -0.00002 -0.00008 0.00004 -0.00004 1.95376 A2 1.88074 0.00000 -0.00005 0.00001 -0.00004 1.88069 A3 1.89016 0.00000 -0.00003 -0.00003 -0.00005 1.89011 A4 2.14041 -0.00141 0.00001 -0.00002 -0.00001 2.14040 A5 2.04405 0.00072 -0.00002 0.00002 0.00000 2.04405 A6 2.09699 0.00070 0.00000 0.00001 0.00001 2.09700 A7 2.11822 -0.00257 -0.00001 0.00001 0.00000 2.11822 A8 2.09989 0.00129 0.00000 -0.00001 -0.00000 2.09989 A9 2.06491 0.00128 0.00001 -0.00000 0.00000 2.06491 A10 2.11823 -0.00257 -0.00001 0.00002 0.00001 2.11824 A11 2.06492 0.00128 -0.00000 -0.00001 -0.00001 2.06491 A12 2.09987 0.00130 0.00001 -0.00001 -0.00000 2.09987 A13 2.14036 -0.00141 0.00003 -0.00001 0.00002 2.14038 A14 2.09701 0.00070 -0.00000 -0.00000 -0.00000 2.09700 A15 2.04409 0.00071 -0.00003 0.00001 -0.00001 2.04407 A16 1.88066 0.00000 -0.00001 0.00006 0.00005 1.88071 A17 1.95387 -0.00000 -0.00004 0.00006 0.00002 1.95390 A18 1.89005 0.00000 0.00002 0.00005 0.00006 1.89011 A19 1.95039 0.00000 0.00003 -0.00002 0.00001 1.95040 A20 1.93542 0.00000 -0.00000 0.00003 0.00002 1.93544 A21 1.93552 -0.00000 -0.00002 0.00001 -0.00002 1.93550 A22 1.88559 -0.00000 -0.00001 0.00001 -0.00000 1.88559 A23 1.87590 -0.00000 -0.00000 -0.00001 -0.00001 1.87589 A24 1.87817 -0.00000 0.00000 -0.00001 -0.00001 1.87816 A25 1.95046 0.00000 0.00002 -0.00002 -0.00000 1.95046 A26 1.93543 -0.00000 -0.00001 0.00001 -0.00000 1.93543 A27 1.93548 0.00000 -0.00001 0.00001 -0.00000 1.93548 A28 1.88561 0.00000 -0.00000 0.00001 0.00001 1.88562 A29 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A30 1.87814 -0.00000 0.00001 -0.00001 -0.00000 1.87814 D1 2.60545 -0.00009 0.00013 -0.00011 0.00002 2.60547 D2 -0.59933 0.00010 0.00007 -0.00003 0.00004 -0.59929 D3 -1.60120 -0.00010 0.00001 -0.00011 -0.00010 -1.60130 D4 1.47721 0.00009 -0.00004 -0.00003 -0.00008 1.47713 D5 3.08569 -0.00000 -0.00024 -0.00004 -0.00028 3.08541 D6 -1.09251 -0.00000 -0.00024 -0.00003 -0.00027 -1.09279 D7 0.99305 -0.00000 -0.00024 -0.00003 -0.00027 0.99277 D8 1.01472 0.00000 -0.00011 -0.00006 -0.00017 1.01455 D9 3.11971 0.00000 -0.00011 -0.00005 -0.00016 3.11955 D10 -1.07792 0.00000 -0.00011 -0.00005 -0.00016 -1.07808 D11 -0.03146 0.00022 -0.00001 0.00002 0.00001 -0.03145 D12 3.09020 0.00038 -0.00002 0.00006 0.00004 3.09024 D13 -3.10801 0.00003 0.00004 -0.00006 -0.00001 -3.10802 D14 0.01365 0.00019 0.00003 -0.00001 0.00002 0.01367 D15 -0.20801 0.00053 -0.00000 0.00005 0.00004 -0.20797 D16 2.95308 0.00038 0.00002 0.00001 0.00003 2.95312 D17 2.95312 0.00038 0.00001 0.00000 0.00001 2.95314 D18 -0.16897 0.00022 0.00003 -0.00003 0.00000 -0.16897 D19 -0.03154 0.00022 -0.00002 -0.00001 -0.00002 -0.03156 D20 -3.10807 0.00003 0.00005 -0.00005 -0.00000 -3.10807 D21 3.09017 0.00038 -0.00004 0.00002 -0.00001 3.09016 D22 0.01364 0.00019 0.00003 -0.00001 0.00001 0.01365 D23 -1.60122 -0.00009 0.00005 -0.00003 0.00002 -1.60120 D24 2.60557 -0.00010 0.00006 -0.00016 -0.00010 2.60547 D25 1.47716 0.00010 -0.00001 0.00001 -0.00000 1.47716 D26 -0.59923 0.00009 0.00000 -0.00013 -0.00012 -0.59935 D27 3.08580 0.00000 -0.00005 -0.00017 -0.00022 3.08558 D28 -1.09247 0.00000 -0.00004 -0.00016 -0.00020 -1.09267 D29 0.99314 0.00000 -0.00006 -0.00015 -0.00020 0.99294 D30 1.01496 -0.00000 -0.00003 -0.00031 -0.00034 1.01463 D31 3.11988 -0.00000 -0.00002 -0.00030 -0.00032 3.11956 D32 -1.07770 -0.00000 -0.00003 -0.00029 -0.00032 -1.07802 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.998056D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.651 -DE/DX = -0.0323 ! ! R3 R(1,16) 1.5331 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1041 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3419 -DE/DX = -0.0005 ! ! R6 R(2,15) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4649 -DE/DX = -0.0008 ! ! R8 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3419 -DE/DX = -0.0005 ! ! R10 R(4,13) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5108 -DE/DX = 0.0003 ! ! R12 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1041 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5331 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0952 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0967 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0972 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0952 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0967 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.9447 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.7583 -DE/DX = 0.0 ! ! A3 A(16,1,20) 108.2981 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6367 -DE/DX = -0.0014 ! ! A5 A(1,2,15) 117.1155 -DE/DX = 0.0007 ! ! A6 A(3,2,15) 120.1486 -DE/DX = 0.0007 ! ! A7 A(2,3,4) 121.3649 -DE/DX = -0.0026 ! ! A8 A(2,3,14) 120.3151 -DE/DX = 0.0013 ! ! A9 A(4,3,14) 118.3105 -DE/DX = 0.0013 ! ! A10 A(3,4,5) 121.3655 -DE/DX = -0.0026 ! ! A11 A(3,4,13) 118.3112 -DE/DX = 0.0013 ! ! A12 A(5,4,13) 120.3138 -DE/DX = 0.0013 ! ! A13 A(4,5,6) 122.6337 -DE/DX = -0.0014 ! ! A14 A(4,5,12) 120.1495 -DE/DX = 0.0007 ! ! A15 A(6,5,12) 117.1176 -DE/DX = 0.0007 ! ! A16 A(5,6,7) 107.7537 -DE/DX = 0.0 ! ! A17 A(5,6,8) 111.9487 -DE/DX = 0.0 ! ! A18 A(7,6,8) 108.2918 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.7493 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.8911 -DE/DX = 0.0 ! ! A21 A(6,8,11) 110.897 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.0364 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.4809 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.6111 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.753 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.8919 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.8947 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0374 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4791 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.6096 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 149.2811 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -34.3393 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -91.742 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 84.6376 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 176.7967 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -62.5964 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 56.8974 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 58.1392 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 178.7461 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -61.7601 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -1.8026 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 177.0555 -DE/DX = 0.0004 ! ! D13 D(15,2,3,4) -178.0758 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.7822 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -11.9182 -DE/DX = 0.0005 ! ! D16 D(2,3,4,13) 169.1992 -DE/DX = 0.0004 ! ! D17 D(14,3,4,5) 169.2016 -DE/DX = 0.0004 ! ! D18 D(14,3,4,13) -9.681 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) -1.8069 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -178.0791 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 177.0536 -DE/DX = 0.0004 ! ! D22 D(13,4,5,12) 0.7814 -DE/DX = 0.0002 ! ! D23 D(4,5,6,7) -91.7433 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 149.2881 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 84.6353 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -34.3333 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) 176.8034 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -62.594 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 56.9027 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 58.1532 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.7557 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -61.7475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02688170 RMS(Int)= 0.00169457 Iteration 2 RMS(Cart)= 0.00011566 RMS(Int)= 0.00169379 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00169379 Iteration 1 RMS(Cart)= 0.00070591 RMS(Int)= 0.00004449 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079737 0.016677 0.006912 2 6 0 -0.019882 0.081946 1.514643 3 6 0 1.133900 0.047215 2.200342 4 6 0 2.428434 -0.097539 1.527388 5 6 0 2.518070 -0.437747 0.231681 6 6 0 1.309158 -0.736813 -0.622869 7 1 0 1.118268 -1.822890 -0.567865 8 6 0 1.538816 -0.362323 -2.091657 9 1 0 0.681945 -0.632288 -2.718070 10 1 0 1.711075 0.715498 -2.198124 11 1 0 2.417956 -0.880401 -2.494748 12 1 0 3.495804 -0.567834 -0.231665 13 1 0 3.331095 0.060722 2.113554 14 1 0 1.127890 0.146361 3.283656 15 1 0 -0.963472 0.221877 2.041557 16 6 0 -1.363579 -0.660390 -0.486661 17 1 0 -1.430540 -0.655570 -1.579809 18 1 0 -1.411188 -1.702421 -0.148120 19 1 0 -2.251460 -0.144817 -0.099840 20 1 0 -0.064856 1.052219 -0.375793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510329 0.000000 3 C 2.506987 1.342610 0.000000 4 C 2.935270 2.454918 1.466165 0.000000 5 C 2.646814 2.890894 2.454942 1.342621 0.000000 6 C 1.701000 2.646823 2.935292 2.507001 1.510352 7 H 2.269271 3.043128 3.340735 3.013877 2.125403 8 C 2.677190 3.953771 4.330466 3.736176 2.522405 9 H 2.902902 4.349545 4.985656 4.621697 3.479975 10 H 2.925328 4.145146 4.486228 3.880086 2.808054 11 H 3.647125 4.790029 4.955113 4.097628 2.763942 12 H 3.630849 3.978926 3.445510 2.110622 1.089760 13 H 4.009197 3.404143 2.198950 1.087858 2.109723 14 H 3.494600 2.109725 1.087858 2.198950 3.404164 15 H 2.227751 1.089762 2.110613 3.445492 3.978930 16 C 1.533063 2.522261 3.736053 4.330422 3.953831 17 H 2.189581 3.479873 4.621666 4.985754 4.349765 18 H 2.179930 2.807932 3.879945 4.486164 4.145204 19 H 2.180334 2.763678 4.097362 4.954948 4.790003 20 H 1.104098 2.125371 3.013888 3.340739 3.043112 6 7 8 9 10 6 C 0.000000 7 H 1.104096 0.000000 8 C 1.533076 2.152221 0.000000 9 H 2.189563 2.496255 1.095217 0.000000 10 H 2.179947 3.074504 1.096680 1.773690 0.000000 11 H 2.180362 2.508057 1.097167 1.767814 1.770468 12 H 2.227783 2.709405 2.707694 3.755551 2.949433 13 H 3.494611 3.954062 4.590755 5.553634 4.652286 14 H 4.009214 4.325767 5.414943 6.068433 5.542016 15 H 3.630854 3.914563 4.866846 5.107939 5.037039 16 C 2.677296 2.741818 3.329977 3.027233 3.778315 17 H 2.903150 2.980451 3.027384 2.399744 3.483085 18 H 2.925418 2.566876 3.778323 3.482964 4.449424 19 H 3.647193 3.793421 4.287287 3.962022 4.565591 20 H 2.269272 3.114952 2.741693 2.980190 2.566750 11 12 13 14 15 11 H 0.000000 12 H 2.526063 0.000000 13 H 4.791240 2.433571 0.000000 14 H 6.009032 4.298206 2.496114 0.000000 15 H 5.764298 5.067181 4.298192 2.433579 0.000000 16 C 4.287286 4.866949 5.414895 4.590595 2.707466 17 H 3.962144 5.108234 6.068540 5.553553 3.755311 18 H 4.565602 5.037146 5.541940 4.652096 2.949247 19 H 5.299067 5.764318 6.008850 4.790912 2.525660 20 H 3.793329 3.914543 4.325784 3.954086 2.709347 16 17 18 19 20 16 C 0.000000 17 H 1.095207 0.000000 18 H 1.096679 1.773698 0.000000 19 H 1.097169 1.767791 1.770457 0.000000 20 H 2.152208 2.496254 3.074489 2.508043 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5926175 2.1359181 1.2445654 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.1500053680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.84D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001493 -0.000055 -0.003307 Rot= 1.000000 0.000081 0.000024 0.000149 Ang= 0.02 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) = -312.039544116 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034242433 -0.017328827 -0.015511530 2 6 0.001753973 -0.000326634 -0.000605186 3 6 0.000033623 -0.000075248 -0.000583648 4 6 -0.000506574 -0.000057593 -0.000296887 5 6 -0.001519389 0.000387075 0.001037080 6 6 -0.034079603 0.017384507 0.015829229 7 1 -0.000928857 0.000563510 0.000211408 8 6 -0.002255597 0.001386883 0.001203123 9 1 -0.000271770 -0.000034880 -0.000019403 10 1 0.000023367 -0.000013293 -0.000173517 11 1 0.000084283 -0.000160250 0.000310514 12 1 0.000107560 -0.000056669 -0.000053762 13 1 0.000010796 0.000035316 0.000084722 14 1 0.000067568 -0.000011300 0.000061347 15 1 -0.000111938 0.000056027 0.000045841 16 6 0.002421185 -0.001341470 -0.000892746 17 1 0.000132217 -0.000005980 -0.000242526 18 1 -0.000157771 -0.000027592 -0.000075321 19 1 0.000188035 0.000237776 0.000193679 20 1 0.000766459 -0.000611358 -0.000522417 ------------------------------------------------------------------- Cartesian Forces: Max 0.034242433 RMS 0.007588725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046572181 RMS 0.005318528 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00215 0.00317 0.00434 0.01184 0.01580 Eigenvalues --- 0.01762 0.01916 0.02353 0.02539 0.04518 Eigenvalues --- 0.05839 0.06882 0.06915 0.06972 0.06987 Eigenvalues --- 0.09641 0.11738 0.14532 0.14906 0.15781 Eigenvalues --- 0.15905 0.15997 0.16009 0.16015 0.16075 Eigenvalues --- 0.16104 0.16414 0.16471 0.20266 0.22068 Eigenvalues --- 0.26777 0.27758 0.29217 0.29348 0.30541 Eigenvalues --- 0.31663 0.33118 0.33158 0.34020 0.34056 Eigenvalues --- 0.34119 0.34168 0.34340 0.34382 0.34970 Eigenvalues --- 0.34986 0.35081 0.35087 0.39401 0.51593 Eigenvalues --- 0.57118 1.19044 1.527501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.09977801D-04 EMin= 2.15305756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05814162 RMS(Int)= 0.00085590 Iteration 2 RMS(Cart)= 0.00150532 RMS(Int)= 0.00004800 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00004800 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85411 -0.00024 0.00000 -0.00560 -0.00557 2.84853 R2 3.21442 -0.04657 0.00000 0.00000 0.00000 3.21442 R3 2.89707 -0.00133 0.00000 -0.00366 -0.00366 2.89341 R4 2.08644 -0.00038 0.00000 -0.00235 -0.00235 2.08410 R5 2.53717 -0.00082 0.00000 -0.00161 -0.00164 2.53553 R6 2.05935 0.00013 0.00000 0.00078 0.00078 2.06014 R7 2.77065 -0.00145 0.00000 -0.00321 -0.00327 2.76738 R8 2.05575 0.00006 0.00000 0.00021 0.00021 2.05597 R9 2.53719 -0.00082 0.00000 -0.00139 -0.00142 2.53577 R10 2.05575 0.00006 0.00000 0.00023 0.00023 2.05598 R11 2.85415 -0.00025 0.00000 -0.00529 -0.00526 2.84889 R12 2.05935 0.00013 0.00000 0.00072 0.00072 2.06007 R13 2.08644 -0.00038 0.00000 -0.00220 -0.00220 2.08424 R14 2.89709 -0.00134 0.00000 -0.00328 -0.00328 2.89381 R15 2.06966 0.00023 0.00000 0.00065 0.00065 2.07031 R16 2.07242 0.00001 0.00000 -0.00035 -0.00035 2.07207 R17 2.07334 0.00003 0.00000 0.00059 0.00059 2.07394 R18 2.06964 0.00023 0.00000 0.00066 0.00066 2.07030 R19 2.07242 0.00001 0.00000 -0.00043 -0.00043 2.07199 R20 2.07335 0.00003 0.00000 0.00065 0.00065 2.07400 A1 1.95376 0.00394 0.00000 0.00716 0.00711 1.96087 A2 1.88069 -0.00066 0.00000 0.00795 0.00788 1.88857 A3 1.89011 0.00008 0.00000 0.00495 0.00486 1.89497 A4 2.14454 -0.00273 0.00000 0.00390 0.00380 2.14834 A5 2.04195 0.00127 0.00000 -0.00177 -0.00173 2.04022 A6 2.09494 0.00143 0.00000 -0.00183 -0.00179 2.09315 A7 2.12574 -0.00404 0.00000 0.00220 0.00202 2.12776 A8 2.09611 0.00207 0.00000 -0.00063 -0.00054 2.09557 A9 2.06116 0.00198 0.00000 -0.00155 -0.00146 2.05970 A10 2.12576 -0.00405 0.00000 0.00244 0.00226 2.12802 A11 2.06116 0.00198 0.00000 -0.00177 -0.00168 2.05948 A12 2.09609 0.00207 0.00000 -0.00065 -0.00056 2.09553 A13 2.14452 -0.00273 0.00000 0.00448 0.00438 2.14889 A14 2.09494 0.00144 0.00000 -0.00218 -0.00214 2.09280 A15 2.04197 0.00127 0.00000 -0.00202 -0.00197 2.04000 A16 1.88071 -0.00066 0.00000 0.00942 0.00931 1.89002 A17 1.95390 0.00393 0.00000 0.00843 0.00836 1.96225 A18 1.89011 0.00009 0.00000 0.00653 0.00641 1.89652 A19 1.95040 -0.00014 0.00000 -0.00237 -0.00237 1.94803 A20 1.93544 0.00038 0.00000 0.00137 0.00137 1.93681 A21 1.93550 -0.00055 0.00000 0.00114 0.00114 1.93664 A22 1.88559 -0.00005 0.00000 0.00002 0.00002 1.88561 A23 1.87589 0.00028 0.00000 0.00026 0.00026 1.87615 A24 1.87816 0.00009 0.00000 -0.00042 -0.00042 1.87774 A25 1.95046 -0.00014 0.00000 -0.00256 -0.00256 1.94790 A26 1.93543 0.00039 0.00000 0.00095 0.00095 1.93638 A27 1.93548 -0.00055 0.00000 0.00141 0.00141 1.93689 A28 1.88562 -0.00005 0.00000 0.00018 0.00018 1.88579 A29 1.87586 0.00028 0.00000 0.00035 0.00035 1.87621 A30 1.87814 0.00009 0.00000 -0.00029 -0.00030 1.87785 D1 2.60573 -0.00164 0.00000 -0.06272 -0.06275 2.54298 D2 -0.59955 -0.00205 0.00000 -0.05741 -0.05743 -0.65699 D3 -1.60103 0.00036 0.00000 -0.04735 -0.04733 -1.64837 D4 1.47687 -0.00005 0.00000 -0.04205 -0.04202 1.43485 D5 3.08541 0.00074 0.00000 0.01855 0.01856 3.10396 D6 -1.09279 0.00085 0.00000 0.01769 0.01770 -1.07509 D7 0.99277 0.00086 0.00000 0.01886 0.01888 1.01165 D8 1.01455 -0.00085 0.00000 0.00131 0.00130 1.01585 D9 3.11955 -0.00074 0.00000 0.00045 0.00044 3.11999 D10 -1.07808 -0.00074 0.00000 0.00163 0.00161 -1.07646 D11 -0.03208 -0.00137 0.00000 0.00431 0.00432 -0.02776 D12 3.08917 -0.00139 0.00000 0.00571 0.00573 3.09490 D13 -3.10811 -0.00094 0.00000 -0.00116 -0.00116 -3.10927 D14 0.01314 -0.00096 0.00000 0.00024 0.00025 0.01339 D15 -0.20947 -0.00122 0.00000 0.01974 0.01978 -0.18970 D16 2.95205 -0.00120 0.00000 0.01844 0.01846 2.97051 D17 2.95207 -0.00120 0.00000 0.01836 0.01838 2.97045 D18 -0.16960 -0.00118 0.00000 0.01705 0.01707 -0.15253 D19 -0.03219 -0.00137 0.00000 0.00365 0.00366 -0.02852 D20 -3.10816 -0.00094 0.00000 -0.00137 -0.00137 -3.10952 D21 3.08909 -0.00139 0.00000 0.00497 0.00499 3.09408 D22 0.01311 -0.00096 0.00000 -0.00005 -0.00003 0.01308 D23 -1.60094 0.00036 0.00000 -0.04531 -0.04528 -1.64622 D24 2.60573 -0.00164 0.00000 -0.06431 -0.06435 2.54138 D25 1.47690 -0.00005 0.00000 -0.04045 -0.04041 1.43649 D26 -0.59962 -0.00205 0.00000 -0.05945 -0.05948 -0.65910 D27 3.08558 0.00074 0.00000 0.02024 0.02026 3.10584 D28 -1.09267 0.00085 0.00000 0.01961 0.01962 -1.07305 D29 0.99294 0.00085 0.00000 0.02073 0.02075 1.01368 D30 1.01463 -0.00085 0.00000 -0.00058 -0.00060 1.01402 D31 3.11956 -0.00074 0.00000 -0.00122 -0.00124 3.11832 D32 -1.07802 -0.00073 0.00000 -0.00010 -0.00012 -1.07814 Item Value Threshold Converged? Maximum Force 0.003941 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.178833 0.001800 NO RMS Displacement 0.058126 0.001200 NO Predicted change in Energy=-2.130419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080603 0.018371 0.000277 2 6 0 -0.015799 0.128782 1.502210 3 6 0 1.134096 0.076667 2.191629 4 6 0 2.424610 -0.127746 1.530297 5 6 0 2.511961 -0.485306 0.239895 6 6 0 1.305763 -0.741500 -0.627406 7 1 0 1.088770 -1.822698 -0.607909 8 6 0 1.529201 -0.312675 -2.080398 9 1 0 0.658430 -0.537653 -2.706014 10 1 0 1.725305 0.764143 -2.146027 11 1 0 2.391505 -0.833888 -2.515406 12 1 0 3.489191 -0.657869 -0.211384 13 1 0 3.328141 0.001737 2.122379 14 1 0 1.128236 0.205161 3.271969 15 1 0 -0.955083 0.312551 2.024187 16 6 0 -1.342266 -0.706473 -0.476331 17 1 0 -1.395762 -0.746490 -1.569846 18 1 0 -1.370448 -1.734827 -0.096993 19 1 0 -2.246532 -0.196610 -0.120129 20 1 0 -0.081020 1.037805 -0.420488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507380 0.000000 3 C 2.506176 1.341743 0.000000 4 C 2.939116 2.454015 1.464435 0.000000 5 C 2.651885 2.891386 2.454301 1.341871 0.000000 6 C 1.701000 2.653146 2.940378 2.506829 1.507567 7 H 2.264257 3.079115 3.383350 3.037968 2.129051 8 C 2.651465 3.926448 4.307889 3.724657 2.525743 9 H 2.859955 4.313684 4.958886 4.608008 3.480904 10 H 2.902430 4.092037 4.431412 3.847058 2.805811 11 H 3.628543 4.781536 4.956447 4.107000 2.779874 12 H 3.639440 3.979972 3.443905 2.108984 1.090141 13 H 4.015361 3.403334 2.196416 1.087978 2.108817 14 H 3.492871 2.108719 1.087970 2.196550 3.403662 15 H 2.224291 1.090177 2.109111 3.443851 3.980034 16 C 1.531126 2.524241 3.723398 4.307068 3.926443 17 H 2.186308 3.479645 4.607219 4.958727 4.314357 18 H 2.178730 2.804561 3.846043 4.430942 4.092419 19 H 2.179899 2.777415 4.104577 4.954615 4.780817 20 H 1.102856 2.127756 3.037013 3.382640 3.078884 6 7 8 9 10 6 C 0.000000 7 H 1.102930 0.000000 8 C 1.531340 2.154617 0.000000 9 H 2.186597 2.497714 1.095560 0.000000 10 H 2.179263 3.076155 1.096495 1.773832 0.000000 11 H 2.179889 2.512650 1.097481 1.768512 1.770301 12 H 2.224280 2.697420 2.730189 3.775028 2.979305 13 H 3.493383 3.974647 4.582398 5.543615 4.622731 14 H 4.016566 4.378038 5.392287 6.042249 5.479383 15 H 3.640521 3.957847 4.838408 5.069622 4.977861 16 C 2.652567 2.678284 3.312617 3.000462 3.789537 17 H 2.861199 2.873404 3.000711 2.356735 3.514976 18 H 2.903471 2.513267 3.790036 3.515189 4.475162 19 H 3.629468 3.742503 4.255852 3.904089 4.561008 20 H 2.265372 3.096129 2.678042 2.872714 2.513004 11 12 13 14 15 11 H 0.000000 12 H 2.558206 0.000000 13 H 4.804644 2.430528 0.000000 14 H 6.014082 4.295657 2.490486 0.000000 15 H 5.755161 5.068635 4.295609 2.430784 0.000000 16 C 4.256185 4.838960 5.391433 4.580852 2.727803 17 H 3.904500 5.071098 6.042154 5.542507 3.772643 18 H 4.562094 4.978856 5.478869 4.621351 2.977195 19 H 5.258789 5.754963 6.012084 4.801751 2.554443 20 H 3.742365 3.957959 4.377441 3.973643 2.695629 16 17 18 19 20 16 C 0.000000 17 H 1.095554 0.000000 18 H 1.096449 1.773906 0.000000 19 H 1.097514 1.768574 1.770358 0.000000 20 H 2.153223 2.496654 3.074860 2.510665 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6056169 2.1355221 1.2566505 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.6841045280 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.51D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000844 0.001230 -0.000507 Rot= 1.000000 0.000268 0.000085 0.000469 Ang= 0.06 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 Symmetry not 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) = -312.039748583 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035375111 -0.019481924 -0.016024603 2 6 0.000042883 -0.000026362 -0.000024198 3 6 -0.000062002 0.000002101 0.000271680 4 6 0.000202048 0.000005747 -0.000007331 5 6 0.000018934 -0.000113586 -0.000080244 6 6 -0.035797908 0.019842341 0.016226601 7 1 0.000108365 0.000021084 -0.000065465 8 6 0.000113434 -0.000093443 -0.000022822 9 1 -0.000048065 -0.000016939 0.000044992 10 1 0.000011610 -0.000026352 0.000067782 11 1 0.000019815 -0.000022068 -0.000051449 12 1 0.000042276 -0.000017273 -0.000051852 13 1 0.000008913 -0.000004608 -0.000055678 14 1 -0.000018457 0.000015754 -0.000017157 15 1 -0.000039230 0.000004615 -0.000022952 16 6 -0.000063102 -0.000094150 -0.000090648 17 1 0.000024250 -0.000011107 -0.000030007 18 1 -0.000014534 -0.000014751 0.000020670 19 1 -0.000009835 0.000011119 -0.000016208 20 1 0.000085495 0.000019801 -0.000071110 ------------------------------------------------------------------- Cartesian Forces: Max 0.035797908 RMS 0.007985909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042563098 RMS 0.004762836 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.04D-04 DEPred=-2.13D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.5567D-01 4.9142D-01 Trust test= 9.60D-01 RLast= 1.64D-01 DXMaxT set to 2.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00316 0.00451 0.01184 0.01581 Eigenvalues --- 0.01760 0.01914 0.02353 0.02538 0.04465 Eigenvalues --- 0.05799 0.06894 0.06935 0.06961 0.06974 Eigenvalues --- 0.09695 0.11865 0.14582 0.14925 0.15781 Eigenvalues --- 0.15899 0.15997 0.16010 0.16020 0.16074 Eigenvalues --- 0.16105 0.16422 0.16517 0.20201 0.22068 Eigenvalues --- 0.26872 0.27545 0.29144 0.29346 0.30530 Eigenvalues --- 0.31637 0.33136 0.33156 0.34019 0.34056 Eigenvalues --- 0.34120 0.34176 0.34337 0.34384 0.34962 Eigenvalues --- 0.34986 0.35081 0.35087 0.39079 0.51592 Eigenvalues --- 0.57144 1.19034 1.527831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.63986097D-06 EMin= 2.18480429D-03 Quartic linear search produced a step of -0.00193. Iteration 1 RMS(Cart)= 0.00444798 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84853 0.00051 0.00001 0.00016 0.00017 2.84870 R2 3.21442 -0.04256 -0.00000 0.00000 -0.00000 3.21442 R3 2.89341 0.00014 0.00001 0.00048 0.00049 2.89389 R4 2.08410 0.00005 0.00000 0.00010 0.00011 2.08420 R5 2.53553 -0.00035 0.00000 0.00028 0.00028 2.53581 R6 2.06014 0.00002 -0.00000 0.00010 0.00010 2.06024 R7 2.76738 -0.00077 0.00001 0.00062 0.00062 2.76800 R8 2.05597 -0.00002 -0.00000 -0.00006 -0.00006 2.05591 R9 2.53577 -0.00055 0.00000 0.00002 0.00002 2.53579 R10 2.05598 -0.00002 -0.00000 -0.00007 -0.00007 2.05591 R11 2.84889 0.00032 0.00001 -0.00024 -0.00023 2.84866 R12 2.06007 0.00006 -0.00000 0.00017 0.00017 2.06024 R13 2.08424 -0.00004 0.00000 -0.00008 -0.00008 2.08416 R14 2.89381 -0.00007 0.00001 -0.00001 -0.00001 2.89380 R15 2.07031 0.00002 -0.00000 0.00005 0.00005 2.07036 R16 2.07207 -0.00003 0.00000 -0.00007 -0.00007 2.07200 R17 2.07394 0.00005 -0.00000 0.00009 0.00009 2.07403 R18 2.07030 0.00003 -0.00000 0.00007 0.00007 2.07036 R19 2.07199 0.00002 0.00000 0.00003 0.00003 2.07202 R20 2.07400 0.00001 -0.00000 0.00002 0.00002 2.07402 A1 1.96087 0.00023 -0.00001 0.00073 0.00071 1.96158 A2 1.88857 -0.00001 -0.00002 0.00087 0.00085 1.88942 A3 1.89497 -0.00003 -0.00001 0.00064 0.00063 1.89560 A4 2.14834 -0.00175 -0.00001 0.00084 0.00083 2.14917 A5 2.04022 0.00085 0.00000 -0.00081 -0.00080 2.03942 A6 2.09315 0.00091 0.00000 -0.00003 -0.00002 2.09313 A7 2.12776 -0.00335 -0.00000 0.00002 0.00002 2.12778 A8 2.09557 0.00166 0.00000 -0.00019 -0.00019 2.09538 A9 2.05970 0.00169 0.00000 0.00016 0.00017 2.05987 A10 2.12802 -0.00340 -0.00000 -0.00023 -0.00023 2.12779 A11 2.05948 0.00175 0.00000 0.00042 0.00042 2.05990 A12 2.09553 0.00166 0.00000 -0.00019 -0.00019 2.09534 A13 2.14889 -0.00195 -0.00001 0.00015 0.00014 2.14904 A14 2.09280 0.00100 0.00000 0.00033 0.00033 2.09313 A15 2.04000 0.00096 0.00000 -0.00044 -0.00044 2.03956 A16 1.89002 0.00001 -0.00002 -0.00093 -0.00095 1.88907 A17 1.96225 -0.00004 -0.00002 -0.00068 -0.00069 1.96156 A18 1.89652 -0.00009 -0.00001 -0.00135 -0.00136 1.89516 A19 1.94803 -0.00009 0.00000 -0.00050 -0.00050 1.94753 A20 1.93681 -0.00009 -0.00000 -0.00050 -0.00050 1.93630 A21 1.93664 0.00008 -0.00000 0.00049 0.00049 1.93713 A22 1.88561 0.00007 -0.00000 0.00020 0.00020 1.88582 A23 1.87615 0.00002 -0.00000 0.00014 0.00014 1.87628 A24 1.87774 0.00002 0.00000 0.00021 0.00021 1.87796 A25 1.94790 -0.00003 0.00000 -0.00033 -0.00032 1.94758 A26 1.93638 0.00001 -0.00000 0.00002 0.00002 1.93640 A27 1.93689 0.00001 -0.00000 0.00015 0.00015 1.93704 A28 1.88579 0.00001 -0.00000 0.00001 0.00001 1.88580 A29 1.87621 0.00001 -0.00000 0.00006 0.00006 1.87627 A30 1.87785 -0.00000 0.00000 0.00009 0.00009 1.87794 D1 2.54298 -0.00016 0.00012 -0.00366 -0.00354 2.53945 D2 -0.65699 0.00010 0.00011 -0.00363 -0.00352 -0.66051 D3 -1.64837 -0.00006 0.00009 -0.00185 -0.00176 -1.65012 D4 1.43485 0.00020 0.00008 -0.00182 -0.00174 1.43311 D5 3.10396 0.00008 -0.00004 0.00669 0.00666 3.11062 D6 -1.07509 0.00007 -0.00003 0.00650 0.00647 -1.06862 D7 1.01165 0.00008 -0.00004 0.00673 0.00670 1.01834 D8 1.01585 -0.00004 -0.00000 0.00474 0.00474 1.02059 D9 3.11999 -0.00004 -0.00000 0.00455 0.00455 3.12453 D10 -1.07646 -0.00003 -0.00000 0.00478 0.00478 -1.07169 D11 -0.02776 0.00033 -0.00001 -0.00002 -0.00003 -0.02779 D12 3.09490 0.00053 -0.00001 -0.00015 -0.00016 3.09474 D13 -3.10927 0.00006 0.00000 -0.00002 -0.00002 -3.10930 D14 0.01339 0.00027 -0.00000 -0.00016 -0.00016 0.01323 D15 -0.18970 0.00073 -0.00004 0.00106 0.00103 -0.18867 D16 2.97051 0.00054 -0.00004 0.00116 0.00113 2.97163 D17 2.97045 0.00053 -0.00004 0.00120 0.00116 2.97162 D18 -0.15253 0.00034 -0.00003 0.00130 0.00126 -0.15126 D19 -0.02852 0.00037 -0.00001 0.00085 0.00084 -0.02768 D20 -3.10952 0.00009 0.00000 0.00015 0.00016 -3.10937 D21 3.09408 0.00056 -0.00001 0.00075 0.00074 3.09483 D22 0.01308 0.00028 0.00000 0.00006 0.00006 0.01314 D23 -1.64622 -0.00017 0.00009 -0.00427 -0.00418 -1.65040 D24 2.54138 -0.00004 0.00012 -0.00155 -0.00142 2.53996 D25 1.43649 0.00010 0.00008 -0.00357 -0.00349 1.43300 D26 -0.65910 0.00023 0.00011 -0.00085 -0.00073 -0.65983 D27 3.10584 -0.00000 -0.00004 0.00558 0.00554 3.11138 D28 -1.07305 -0.00003 -0.00004 0.00515 0.00511 -1.06794 D29 1.01368 -0.00002 -0.00004 0.00541 0.00537 1.01905 D30 1.01402 0.00007 0.00000 0.00807 0.00807 1.02209 D31 3.11832 0.00004 0.00000 0.00764 0.00764 3.12596 D32 -1.07814 0.00005 0.00000 0.00790 0.00790 -1.07024 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.019012 0.001800 NO RMS Displacement 0.004448 0.001200 NO Predicted change in Energy=-2.004210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081997 0.018634 0.000220 2 6 0 -0.015726 0.130409 1.502079 3 6 0 1.134286 0.077725 2.191553 4 6 0 2.424826 -0.128879 1.530225 5 6 0 2.511421 -0.486777 0.239855 6 6 0 1.304906 -0.740116 -0.627633 7 1 0 1.088736 -1.821485 -0.610912 8 6 0 1.530003 -0.309815 -2.079928 9 1 0 0.656823 -0.527593 -2.704780 10 1 0 1.733098 0.765821 -2.142976 11 1 0 2.388301 -0.835772 -2.517261 12 1 0 3.488221 -0.661248 -0.211837 13 1 0 3.328727 -0.000936 2.122014 14 1 0 1.128456 0.207511 3.271709 15 1 0 -0.954804 0.315772 2.023975 16 6 0 -1.342389 -0.709557 -0.475472 17 1 0 -1.392689 -0.755908 -1.568925 18 1 0 -1.371179 -1.735729 -0.090276 19 1 0 -2.247850 -0.197968 -0.124790 20 1 0 -0.083474 1.037393 -0.422325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507469 0.000000 3 C 2.506945 1.341893 0.000000 4 C 2.940550 2.454448 1.464764 0.000000 5 C 2.653051 2.891470 2.454443 1.341881 0.000000 6 C 1.701000 2.652839 2.940371 2.506827 1.507446 7 H 2.264980 3.081307 3.385688 3.038836 2.128211 8 C 2.652063 3.926047 4.307241 3.723795 2.525052 9 H 2.856789 4.310794 4.956658 4.606526 3.480241 10 H 2.906226 4.092500 4.429469 3.843356 2.802262 11 H 3.629062 4.782043 4.957818 4.108914 2.781841 12 H 3.640558 3.980184 3.444325 2.109266 1.090231 13 H 4.016893 3.403959 2.196952 1.087943 2.108685 14 H 3.493352 2.108717 1.087941 2.196929 3.403934 15 H 2.223885 1.090231 2.109276 3.444329 3.980186 16 C 1.531383 2.525131 3.723809 4.307194 3.925962 17 H 2.186332 3.480323 4.606706 4.956946 4.311170 18 H 2.178984 2.802734 3.843529 4.429182 4.091877 19 H 2.180244 2.781530 4.108563 4.957595 4.781949 20 H 1.102912 2.128506 3.039121 3.385884 3.081405 6 7 8 9 10 6 C 0.000000 7 H 1.102891 0.000000 8 C 1.531335 2.153571 0.000000 9 H 2.186257 2.498997 1.095587 0.000000 10 H 2.178866 3.075154 1.096455 1.773953 0.000000 11 H 2.180272 2.508917 1.097528 1.768659 1.770446 12 H 2.223953 2.694984 2.729082 3.774844 2.974270 13 H 3.493250 3.975028 4.581171 5.542056 4.617801 14 H 4.016715 4.380998 5.391556 6.039970 5.476871 15 H 3.640359 3.960625 4.838144 5.066530 4.979040 16 C 2.651841 2.676769 3.314318 2.999962 3.796831 17 H 2.857149 2.865434 3.000374 2.354314 3.523597 18 H 2.905414 2.515869 3.795893 3.522502 4.484180 19 H 3.628891 3.742315 4.255261 3.898990 4.566170 20 H 2.264793 3.095613 2.676924 2.864755 2.516809 11 12 13 14 15 11 H 0.000000 12 H 2.560324 0.000000 13 H 4.806685 2.430701 0.000000 14 H 6.015631 4.296315 2.491273 0.000000 15 H 5.755452 5.068914 4.296342 2.430748 0.000000 16 C 4.254748 4.838039 5.391512 4.581207 2.729241 17 H 3.898923 5.066944 6.040263 5.542209 3.774807 18 H 4.564414 4.978258 5.476573 4.618149 2.975244 19 H 5.255912 5.755407 6.015410 4.806252 2.559899 20 H 3.742616 3.960642 4.381199 3.975344 2.695242 16 17 18 19 20 16 C 0.000000 17 H 1.095590 0.000000 18 H 1.096465 1.773955 0.000000 19 H 1.097525 1.768650 1.770438 0.000000 20 H 2.153955 2.498932 3.075491 2.509814 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6043030 2.1354581 1.2567637 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.6617816934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.50D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000353 0.000024 0.000246 Rot= 1.000000 -0.000052 -0.000023 -0.000075 Ang= -0.01 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) = -312.039750381 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035637877 -0.019601166 -0.016110099 2 6 -0.000041726 0.000057023 -0.000012419 3 6 -0.000037468 0.000011576 0.000013894 4 6 0.000048902 -0.000003710 0.000003376 5 6 0.000016605 -0.000023208 -0.000015184 6 6 -0.035558483 0.019512965 0.016085963 7 1 -0.000039425 0.000001989 0.000018028 8 6 0.000016947 0.000020686 -0.000012741 9 1 -0.000018837 -0.000008347 0.000005121 10 1 -0.000007350 0.000005172 -0.000001980 11 1 -0.000000880 0.000002970 0.000004446 12 1 0.000003759 0.000001395 0.000003651 13 1 -0.000005286 -0.000000789 -0.000003828 14 1 -0.000007379 -0.000002192 -0.000006047 15 1 0.000001633 -0.000004641 0.000013261 16 6 -0.000020600 0.000032844 0.000017128 17 1 0.000015208 0.000006847 -0.000010450 18 1 0.000014776 0.000008400 0.000003532 19 1 -0.000006170 -0.000002389 -0.000002606 20 1 -0.000012102 -0.000015428 0.000006957 ------------------------------------------------------------------- Cartesian Forces: Max 0.035637877 RMS 0.007976775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042554826 RMS 0.004761234 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-06 DEPred=-2.00D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 4.2999D-01 7.0166D-02 Trust test= 8.97D-01 RLast= 2.34D-02 DXMaxT set to 2.56D-01 ITU= 1 1 0 Eigenvalues --- 0.00220 0.00321 0.00470 0.01184 0.01582 Eigenvalues --- 0.01762 0.01910 0.02353 0.02558 0.04920 Eigenvalues --- 0.05805 0.06901 0.06924 0.06960 0.06974 Eigenvalues --- 0.09722 0.11876 0.14570 0.14974 0.15661 Eigenvalues --- 0.15847 0.15997 0.15999 0.16016 0.16049 Eigenvalues --- 0.16113 0.16362 0.16582 0.20263 0.22076 Eigenvalues --- 0.26876 0.27323 0.29094 0.29389 0.30679 Eigenvalues --- 0.31592 0.33132 0.33224 0.34025 0.34056 Eigenvalues --- 0.34122 0.34207 0.34334 0.34401 0.34922 Eigenvalues --- 0.34986 0.35076 0.35087 0.37533 0.51634 Eigenvalues --- 0.56558 1.17657 1.527341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.21352600D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10111 -0.10111 Iteration 1 RMS(Cart)= 0.00249272 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 0.00039 0.00002 -0.00014 -0.00012 2.84858 R2 3.21442 -0.04255 -0.00000 0.00000 -0.00000 3.21442 R3 2.89389 -0.00003 0.00005 -0.00009 -0.00004 2.89385 R4 2.08420 -0.00002 0.00001 -0.00004 -0.00003 2.08417 R5 2.53581 -0.00059 0.00003 -0.00002 0.00001 2.53582 R6 2.06024 0.00000 0.00001 0.00000 0.00001 2.06025 R7 2.76800 -0.00099 0.00006 0.00012 0.00018 2.76819 R8 2.05591 -0.00001 -0.00001 -0.00001 -0.00002 2.05589 R9 2.53579 -0.00056 0.00000 0.00005 0.00005 2.53584 R10 2.05591 -0.00001 -0.00001 -0.00001 -0.00002 2.05590 R11 2.84866 0.00041 -0.00002 -0.00004 -0.00006 2.84860 R12 2.06024 0.00000 0.00002 0.00000 0.00002 2.06026 R13 2.08416 0.00001 -0.00001 0.00002 0.00001 2.08418 R14 2.89380 0.00001 -0.00000 0.00003 0.00003 2.89384 R15 2.07036 0.00001 0.00001 0.00006 0.00006 2.07042 R16 2.07200 0.00000 -0.00001 0.00001 0.00000 2.07200 R17 2.07403 -0.00000 0.00001 -0.00001 -0.00000 2.07402 R18 2.07036 0.00001 0.00001 0.00005 0.00006 2.07042 R19 2.07202 -0.00001 0.00000 -0.00002 -0.00002 2.07200 R20 2.07402 0.00000 0.00000 0.00000 0.00001 2.07403 A1 1.96158 0.00002 0.00007 0.00001 0.00008 1.96166 A2 1.88942 -0.00000 0.00009 -0.00042 -0.00033 1.88909 A3 1.89560 -0.00002 0.00006 -0.00052 -0.00046 1.89514 A4 2.14917 -0.00188 0.00008 -0.00004 0.00005 2.14921 A5 2.03942 0.00097 -0.00008 0.00010 0.00002 2.03944 A6 2.09313 0.00092 -0.00000 -0.00004 -0.00005 2.09308 A7 2.12778 -0.00334 0.00000 0.00015 0.00015 2.12794 A8 2.09538 0.00167 -0.00002 -0.00009 -0.00011 2.09527 A9 2.05987 0.00167 0.00002 -0.00006 -0.00004 2.05983 A10 2.12779 -0.00335 -0.00002 0.00019 0.00017 2.12796 A11 2.05990 0.00167 0.00004 -0.00012 -0.00008 2.05983 A12 2.09534 0.00168 -0.00002 -0.00008 -0.00010 2.09525 A13 2.14904 -0.00187 0.00001 0.00013 0.00014 2.14918 A14 2.09313 0.00093 0.00003 -0.00010 -0.00007 2.09306 A15 2.03956 0.00096 -0.00004 -0.00002 -0.00007 2.03949 A16 1.88907 -0.00000 -0.00010 0.00014 0.00005 1.88912 A17 1.96156 0.00004 -0.00007 0.00024 0.00017 1.96173 A18 1.89516 0.00001 -0.00014 0.00016 0.00003 1.89518 A19 1.94753 -0.00003 -0.00005 -0.00029 -0.00034 1.94720 A20 1.93630 0.00001 -0.00005 0.00006 0.00000 1.93631 A21 1.93713 0.00000 0.00005 0.00011 0.00016 1.93729 A22 1.88582 0.00000 0.00002 -0.00002 -0.00000 1.88581 A23 1.87628 0.00001 0.00001 0.00009 0.00010 1.87638 A24 1.87796 0.00000 0.00002 0.00007 0.00009 1.87805 A25 1.94758 -0.00002 -0.00003 -0.00023 -0.00026 1.94731 A26 1.93640 -0.00002 0.00000 -0.00013 -0.00013 1.93627 A27 1.93704 0.00002 0.00002 0.00019 0.00020 1.93724 A28 1.88580 0.00002 0.00000 0.00003 0.00003 1.88584 A29 1.87627 0.00001 0.00001 0.00008 0.00009 1.87635 A30 1.87794 0.00001 0.00001 0.00008 0.00009 1.87802 D1 2.53945 -0.00010 -0.00036 -0.00166 -0.00202 2.53742 D2 -0.66051 0.00015 -0.00036 -0.00121 -0.00157 -0.66208 D3 -1.65012 -0.00012 -0.00018 -0.00259 -0.00277 -1.65289 D4 1.43311 0.00012 -0.00018 -0.00214 -0.00232 1.43079 D5 3.11062 0.00000 0.00067 -0.00003 0.00065 3.11127 D6 -1.06862 -0.00001 0.00065 -0.00023 0.00042 -1.06820 D7 1.01834 -0.00000 0.00068 -0.00010 0.00058 1.01892 D8 1.02059 0.00001 0.00048 0.00084 0.00132 1.02191 D9 3.12453 -0.00000 0.00046 0.00063 0.00109 3.12563 D10 -1.07169 0.00001 0.00048 0.00076 0.00125 -1.07044 D11 -0.02779 0.00030 -0.00000 0.00025 0.00024 -0.02754 D12 3.09474 0.00049 -0.00002 0.00031 0.00029 3.09503 D13 -3.10930 0.00005 -0.00000 -0.00022 -0.00022 -3.10952 D14 0.01323 0.00024 -0.00002 -0.00016 -0.00018 0.01305 D15 -0.18867 0.00067 0.00010 0.00119 0.00129 -0.18738 D16 2.97163 0.00048 0.00011 0.00117 0.00128 2.97292 D17 2.97162 0.00048 0.00012 0.00113 0.00125 2.97286 D18 -0.15126 0.00029 0.00013 0.00111 0.00124 -0.15003 D19 -0.02768 0.00029 0.00009 0.00001 0.00009 -0.02759 D20 -3.10937 0.00005 0.00002 -0.00012 -0.00011 -3.10948 D21 3.09483 0.00049 0.00008 0.00003 0.00010 3.09493 D22 0.01314 0.00024 0.00001 -0.00010 -0.00010 0.01304 D23 -1.65040 -0.00010 -0.00042 -0.00194 -0.00236 -1.65276 D24 2.53996 -0.00013 -0.00014 -0.00239 -0.00253 2.53743 D25 1.43300 0.00014 -0.00035 -0.00181 -0.00217 1.43083 D26 -0.65983 0.00011 -0.00007 -0.00226 -0.00234 -0.66217 D27 3.11138 0.00001 0.00056 -0.00095 -0.00039 3.11099 D28 -1.06794 0.00001 0.00052 -0.00114 -0.00062 -1.06856 D29 1.01905 0.00001 0.00054 -0.00094 -0.00040 1.01865 D30 1.02209 -0.00002 0.00082 -0.00138 -0.00057 1.02152 D31 3.12596 -0.00002 0.00077 -0.00157 -0.00080 3.12516 D32 -1.07024 -0.00001 0.00080 -0.00138 -0.00058 -1.07082 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007607 0.001800 NO RMS Displacement 0.002493 0.001200 NO Predicted change in Energy=-1.876878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082154 0.018134 -0.000106 2 6 0 -0.015671 0.132332 1.501497 3 6 0 1.134250 0.079057 2.191083 4 6 0 2.424708 -0.130337 1.530256 5 6 0 2.511300 -0.488874 0.240035 6 6 0 1.304914 -0.740134 -0.628177 7 1 0 1.088035 -1.821394 -0.613212 8 6 0 1.530379 -0.307597 -2.079768 9 1 0 0.657110 -0.524454 -2.704875 10 1 0 1.733377 0.768157 -2.141128 11 1 0 2.388696 -0.832879 -2.517873 12 1 0 3.488047 -0.665274 -0.211043 13 1 0 3.328590 -0.003936 2.122387 14 1 0 1.128448 0.210418 3.271040 15 1 0 -0.954510 0.319579 2.023166 16 6 0 -1.342224 -0.711402 -0.474516 17 1 0 -1.392049 -0.759911 -1.567927 18 1 0 -1.370555 -1.736819 -0.087306 19 1 0 -2.248029 -0.199534 -0.125120 20 1 0 -0.084965 1.036352 -0.423899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507406 0.000000 3 C 2.506922 1.341896 0.000000 4 C 2.940817 2.454643 1.464862 0.000000 5 C 2.653437 2.891844 2.454669 1.341907 0.000000 6 C 1.701000 2.653423 2.940821 2.506915 1.507412 7 H 2.264752 3.083375 3.387908 3.039872 2.128221 8 C 2.651671 3.925464 4.306575 3.723374 2.525184 9 H 2.855991 4.310170 4.956036 4.606089 3.480198 10 H 2.905626 4.090496 4.427399 3.842433 2.802718 11 H 3.628839 4.782043 4.957774 4.108796 2.781983 12 H 3.641136 3.980578 3.444503 2.109258 1.090240 13 H 4.017292 3.404138 2.196983 1.087933 2.108643 14 H 3.493269 2.108647 1.087933 2.196983 3.404156 15 H 2.223849 1.090238 2.109257 3.444488 3.980576 16 C 1.531361 2.525126 3.723328 4.306568 3.925526 17 H 2.186147 3.480212 4.606105 4.956080 4.310257 18 H 2.178862 2.802450 3.842201 4.427336 4.090637 19 H 2.180372 2.781985 4.108798 4.957774 4.782077 20 H 1.102895 2.128192 3.039906 3.387970 3.083458 6 7 8 9 10 6 C 0.000000 7 H 1.102898 0.000000 8 C 1.531352 2.153610 0.000000 9 H 2.186056 2.498560 1.095621 0.000000 10 H 2.178885 3.075186 1.096458 1.773980 0.000000 11 H 2.180397 2.509306 1.097526 1.768752 1.770506 12 H 2.223887 2.694144 2.729932 3.775345 2.976377 13 H 3.493258 3.975769 4.580816 5.541678 4.617184 14 H 4.017286 4.383755 5.390829 6.039351 5.474357 15 H 3.641100 3.963110 4.837571 5.065973 4.976677 16 C 2.651750 2.675346 3.315380 3.001131 3.798160 17 H 2.856069 2.861650 3.001192 2.355238 3.525882 18 H 2.905866 2.515630 3.798421 3.526035 4.486366 19 H 3.628873 3.741388 4.255431 3.898787 4.566433 20 H 2.264817 3.094912 2.675339 2.861755 2.515388 11 12 13 14 15 11 H 0.000000 12 H 2.560884 0.000000 13 H 4.806511 2.430574 0.000000 14 H 6.015663 4.296446 2.491180 0.000000 15 H 5.755538 5.069313 4.296446 2.430601 0.000000 16 C 4.255564 4.837672 5.390818 4.580739 2.729773 17 H 3.898943 5.066105 6.039399 5.541664 3.775273 18 H 4.566917 4.976900 5.474266 4.616842 2.975896 19 H 5.256007 5.755594 6.015665 4.806513 2.560821 20 H 3.741357 3.963238 4.383848 3.975816 2.694068 16 17 18 19 20 16 C 0.000000 17 H 1.095619 0.000000 18 H 1.096455 1.773992 0.000000 19 H 1.097528 1.768732 1.770490 0.000000 20 H 2.153581 2.498766 3.075144 2.509090 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6033756 2.1355982 1.2570055 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.6567952596 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.49D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000047 -0.000012 -0.000099 Rot= 1.000000 0.000004 0.000000 0.000018 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) = -312.039750574 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035578364 -0.019462079 -0.016107446 2 6 0.000011076 0.000000799 0.000002374 3 6 -0.000003919 0.000004779 -0.000011068 4 6 -0.000002378 -0.000006206 -0.000007992 5 6 -0.000002237 -0.000003248 0.000022514 6 6 -0.035581458 0.019470236 0.016112503 7 1 -0.000003675 0.000004507 0.000002332 8 6 0.000000927 0.000002756 -0.000013483 9 1 0.000002351 0.000000357 -0.000002541 10 1 0.000000359 -0.000003196 0.000000556 11 1 -0.000004756 0.000001339 0.000003114 12 1 -0.000002994 0.000000470 0.000001432 13 1 -0.000002500 0.000004788 0.000001311 14 1 0.000002146 -0.000001777 -0.000000787 15 1 0.000002365 0.000000369 0.000000950 16 6 -0.000009730 -0.000009594 0.000002851 17 1 0.000000471 0.000001839 0.000001636 18 1 -0.000001172 -0.000001349 -0.000003388 19 1 0.000004503 -0.000002146 0.000000134 20 1 0.000012259 -0.000002644 -0.000005003 ------------------------------------------------------------------- Cartesian Forces: Max 0.035581458 RMS 0.007967420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042519528 RMS 0.004757154 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 4 out of 21 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= -1.94D-07 DEPred=-1.88D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.52D-03 DXMaxT set to 2.56D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00213 0.00339 0.00438 0.01182 0.01577 Eigenvalues --- 0.01767 0.01913 0.02353 0.02521 0.04996 Eigenvalues --- 0.05787 0.06905 0.06946 0.06963 0.06980 Eigenvalues --- 0.09729 0.11859 0.14604 0.15005 0.15697 Eigenvalues --- 0.15853 0.15996 0.16002 0.16034 0.16080 Eigenvalues --- 0.16112 0.16475 0.16638 0.20290 0.22067 Eigenvalues --- 0.26999 0.27386 0.29068 0.29364 0.30664 Eigenvalues --- 0.31429 0.33137 0.33224 0.34034 0.34055 Eigenvalues --- 0.34132 0.34208 0.34328 0.34395 0.34971 Eigenvalues --- 0.34988 0.35058 0.35083 0.38265 0.51645 Eigenvalues --- 0.57267 1.12307 1.527291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.88395466D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17249 -0.15247 -0.02001 Iteration 1 RMS(Cart)= 0.00076892 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84858 0.00041 -0.00002 -0.00000 -0.00002 2.84856 R2 3.21442 -0.04252 -0.00000 0.00000 -0.00000 3.21442 R3 2.89385 0.00001 0.00000 0.00004 0.00004 2.89389 R4 2.08417 -0.00000 -0.00000 -0.00000 -0.00000 2.08417 R5 2.53582 -0.00060 0.00001 -0.00003 -0.00003 2.53579 R6 2.06025 -0.00000 0.00000 -0.00001 -0.00000 2.06025 R7 2.76819 -0.00108 0.00004 -0.00008 -0.00004 2.76815 R8 2.05589 -0.00000 -0.00000 0.00000 -0.00000 2.05589 R9 2.53584 -0.00061 0.00001 -0.00004 -0.00003 2.53581 R10 2.05590 -0.00000 -0.00000 0.00000 -0.00000 2.05589 R11 2.84860 0.00041 -0.00002 0.00002 0.00000 2.84860 R12 2.06026 -0.00000 0.00001 -0.00001 -0.00001 2.06025 R13 2.08418 -0.00000 0.00000 -0.00001 -0.00001 2.08416 R14 2.89384 0.00001 0.00001 0.00005 0.00005 2.89389 R15 2.07042 -0.00000 0.00001 -0.00000 0.00001 2.07043 R16 2.07200 -0.00000 -0.00000 -0.00001 -0.00001 2.07199 R17 2.07402 -0.00001 0.00000 -0.00002 -0.00002 2.07401 R18 2.07042 -0.00000 0.00001 -0.00000 0.00001 2.07043 R19 2.07200 -0.00000 -0.00000 -0.00000 -0.00001 2.07199 R20 2.07403 -0.00000 0.00000 -0.00002 -0.00001 2.07401 A1 1.96166 -0.00001 0.00003 -0.00002 0.00001 1.96167 A2 1.88909 0.00000 -0.00004 0.00003 -0.00001 1.88908 A3 1.89514 0.00001 -0.00007 0.00008 0.00001 1.89515 A4 2.14921 -0.00184 0.00002 0.00004 0.00007 2.14928 A5 2.03944 0.00094 -0.00001 -0.00002 -0.00003 2.03941 A6 2.09308 0.00092 -0.00001 -0.00002 -0.00003 2.09305 A7 2.12794 -0.00335 0.00003 0.00002 0.00005 2.12798 A8 2.09527 0.00169 -0.00002 0.00002 -0.00001 2.09526 A9 2.05983 0.00167 -0.00000 -0.00003 -0.00004 2.05979 A10 2.12796 -0.00336 0.00002 0.00000 0.00003 2.12799 A11 2.05983 0.00167 -0.00000 -0.00003 -0.00004 2.05979 A12 2.09525 0.00169 -0.00002 0.00003 0.00001 2.09525 A13 2.14918 -0.00184 0.00003 0.00005 0.00008 2.14926 A14 2.09306 0.00092 -0.00000 -0.00001 -0.00002 2.09305 A15 2.03949 0.00093 -0.00002 -0.00004 -0.00006 2.03943 A16 1.88912 0.00000 -0.00001 -0.00002 -0.00003 1.88909 A17 1.96173 0.00000 0.00002 0.00001 0.00003 1.96176 A18 1.89518 -0.00000 -0.00002 -0.00002 -0.00005 1.89514 A19 1.94720 0.00001 -0.00007 0.00006 -0.00001 1.94719 A20 1.93631 -0.00000 -0.00001 -0.00000 -0.00001 1.93630 A21 1.93729 -0.00000 0.00004 -0.00003 0.00000 1.93729 A22 1.88581 -0.00000 0.00000 -0.00000 0.00000 1.88581 A23 1.87638 -0.00000 0.00002 -0.00002 0.00000 1.87639 A24 1.87805 0.00000 0.00002 -0.00001 0.00001 1.87806 A25 1.94731 -0.00000 -0.00005 -0.00001 -0.00006 1.94725 A26 1.93627 0.00001 -0.00002 0.00005 0.00003 1.93629 A27 1.93724 -0.00000 0.00004 -0.00003 0.00001 1.93725 A28 1.88584 -0.00000 0.00001 -0.00001 -0.00000 1.88583 A29 1.87635 0.00000 0.00002 -0.00000 0.00001 1.87637 A30 1.87802 -0.00000 0.00002 0.00000 0.00002 1.87804 D1 2.53742 -0.00011 -0.00042 -0.00022 -0.00064 2.53678 D2 -0.66208 0.00011 -0.00034 -0.00027 -0.00061 -0.66269 D3 -1.65289 -0.00010 -0.00051 -0.00012 -0.00063 -1.65352 D4 1.43079 0.00011 -0.00043 -0.00017 -0.00060 1.43019 D5 3.11127 -0.00000 0.00024 -0.00055 -0.00030 3.11096 D6 -1.06820 0.00000 0.00020 -0.00054 -0.00033 -1.06853 D7 1.01892 0.00000 0.00023 -0.00052 -0.00028 1.01864 D8 1.02191 -0.00000 0.00032 -0.00062 -0.00030 1.02161 D9 3.12563 -0.00000 0.00028 -0.00061 -0.00033 3.12529 D10 -1.07044 -0.00000 0.00031 -0.00059 -0.00028 -1.07072 D11 -0.02754 0.00026 0.00004 -0.00005 -0.00001 -0.02755 D12 3.09503 0.00044 0.00005 0.00003 0.00008 3.09511 D13 -3.10952 0.00004 -0.00004 -0.00000 -0.00004 -3.10956 D14 0.01305 0.00022 -0.00003 0.00008 0.00005 0.01310 D15 -0.18738 0.00062 0.00024 0.00014 0.00038 -0.18700 D16 2.97292 0.00044 0.00024 0.00007 0.00031 2.97323 D17 2.97286 0.00044 0.00024 0.00006 0.00029 2.97316 D18 -0.15003 0.00026 0.00024 -0.00002 0.00022 -0.14981 D19 -0.02759 0.00026 0.00003 0.00009 0.00012 -0.02747 D20 -3.10948 0.00004 -0.00002 -0.00002 -0.00003 -3.10951 D21 3.09493 0.00044 0.00003 0.00016 0.00020 3.09512 D22 0.01304 0.00022 -0.00002 0.00006 0.00004 0.01308 D23 -1.65276 -0.00010 -0.00049 -0.00032 -0.00081 -1.65357 D24 2.53743 -0.00011 -0.00046 -0.00029 -0.00075 2.53668 D25 1.43083 0.00011 -0.00044 -0.00022 -0.00066 1.43017 D26 -0.66217 0.00011 -0.00042 -0.00019 -0.00060 -0.66277 D27 3.11099 0.00000 0.00004 0.00030 0.00034 3.11133 D28 -1.06856 0.00000 -0.00000 0.00033 0.00033 -1.06823 D29 1.01865 0.00000 0.00004 0.00030 0.00034 1.01899 D30 1.02152 -0.00000 0.00006 0.00032 0.00039 1.02191 D31 3.12516 0.00000 0.00001 0.00036 0.00038 3.12553 D32 -1.07082 -0.00000 0.00006 0.00033 0.00039 -1.07043 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002658 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-1.516913D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082265 0.018025 -0.000226 2 6 0 -0.015650 0.132908 1.501309 3 6 0 1.134231 0.079516 2.190923 4 6 0 2.424626 -0.130709 1.530279 5 6 0 2.511196 -0.489493 0.240142 6 6 0 1.304865 -0.740099 -0.628335 7 1 0 1.087813 -1.821326 -0.613915 8 6 0 1.530567 -0.306957 -2.079739 9 1 0 0.657176 -0.523048 -2.704950 10 1 0 1.734123 0.768715 -2.140557 11 1 0 2.388598 -0.832471 -2.518100 12 1 0 3.487914 -0.666474 -0.210763 13 1 0 3.328493 -0.004648 2.122502 14 1 0 1.128455 0.211323 3.270825 15 1 0 -0.954405 0.320747 2.022913 16 6 0 -1.342220 -0.712037 -0.474201 17 1 0 -1.392230 -0.760736 -1.567597 18 1 0 -1.370120 -1.737401 -0.086828 19 1 0 -2.248114 -0.200410 -0.124708 20 1 0 -0.085356 1.036056 -0.424460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507395 0.000000 3 C 2.506946 1.341881 0.000000 4 C 2.940930 2.454644 1.464843 0.000000 5 C 2.653562 2.891864 2.454659 1.341892 0.000000 6 C 1.701000 2.653541 2.940936 2.506958 1.507412 7 H 2.264709 3.083963 3.388580 3.040201 2.128195 8 C 2.651644 3.925324 4.306391 3.723256 2.525233 9 H 2.855707 4.309940 4.955829 4.605971 3.480242 10 H 2.905825 4.090127 4.426803 3.841978 2.802616 11 H 3.628801 4.782050 4.957827 4.108910 2.782187 12 H 3.641296 3.980598 3.444477 2.109230 1.090236 13 H 4.017432 3.404129 2.196941 1.087931 2.108632 14 H 3.493276 2.108628 1.087931 2.196940 3.404138 15 H 2.223817 1.090237 2.109223 3.444467 3.980597 16 C 1.531382 2.525145 3.723205 4.306392 3.925383 17 H 2.186122 3.480195 4.606029 4.956023 4.310247 18 H 2.178896 2.802645 3.842019 4.426804 4.090085 19 H 2.180393 2.781893 4.108621 4.957655 4.782021 20 H 1.102893 2.128173 3.040163 3.388562 3.084004 6 7 8 9 10 6 C 0.000000 7 H 1.102892 0.000000 8 C 1.531380 2.153597 0.000000 9 H 2.186078 2.498679 1.095625 0.000000 10 H 2.178898 3.075169 1.096451 1.773980 0.000000 11 H 2.180417 2.509142 1.097516 1.768750 1.770501 12 H 2.223846 2.693826 2.730116 3.775529 2.976517 13 H 3.493288 3.976046 4.580694 5.541567 4.616684 14 H 4.017434 4.384577 5.390625 6.039146 5.473625 15 H 3.641265 3.963836 4.837443 5.065755 4.976278 16 C 2.651717 2.674902 3.315833 3.001590 3.799113 17 H 2.856039 2.860939 3.001824 2.355871 3.527263 18 H 2.905750 2.515213 3.798927 3.526917 4.487175 19 H 3.628852 3.741003 4.255811 3.899032 4.567391 20 H 2.264730 3.094648 2.674853 2.860558 2.515346 11 12 13 14 15 11 H 0.000000 12 H 2.561221 0.000000 13 H 4.806649 2.430546 0.000000 14 H 6.015739 4.296397 2.491076 0.000000 15 H 5.755552 5.069330 4.296396 2.430547 0.000000 16 C 4.255706 4.837528 5.390624 4.580616 2.729949 17 H 3.899136 5.066132 6.039348 5.541577 3.775323 18 H 4.567049 4.976217 5.473622 4.616734 2.976541 19 H 5.256132 5.755575 6.015549 4.806286 2.560774 20 H 3.741012 3.963904 4.384569 3.976009 2.693798 16 17 18 19 20 16 C 0.000000 17 H 1.095623 0.000000 18 H 1.096452 1.773990 0.000000 19 H 1.097520 1.768738 1.770495 0.000000 20 H 2.153604 2.498628 3.075171 2.509227 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6030644 2.1356335 1.2570730 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.6552180716 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.49D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000021 -0.000004 -0.000038 Rot= 1.000000 0.000007 0.000002 0.000001 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) = -312.039750589 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035578749 -0.019447630 -0.016109740 2 6 0.000001352 0.000000196 -0.000002625 3 6 -0.000002044 0.000000736 0.000000470 4 6 0.000001469 -0.000000266 -0.000002290 5 6 -0.000002263 0.000002023 -0.000000695 6 6 -0.035581800 0.019447004 0.016112981 7 1 -0.000000234 0.000000963 -0.000000135 8 6 0.000001082 0.000000779 0.000000330 9 1 0.000001545 -0.000000841 0.000000967 10 1 -0.000000329 0.000000099 -0.000000040 11 1 0.000000961 -0.000000271 0.000000558 12 1 0.000000603 -0.000000353 -0.000000554 13 1 0.000000095 0.000000199 0.000000574 14 1 0.000000231 0.000000682 0.000000634 15 1 -0.000000644 -0.000000623 0.000000013 16 6 0.000001498 -0.000001134 -0.000001628 17 1 -0.000000601 -0.000000472 0.000001044 18 1 -0.000000282 -0.000000322 0.000000294 19 1 0.000000321 -0.000000025 0.000000405 20 1 0.000000293 -0.000000744 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.035581800 RMS 0.007966032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042508013 RMS 0.004755837 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.49D-08 DEPred=-1.52D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.33D-03 DXMaxT set to 2.56D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00216 0.00354 0.00411 0.01178 0.01582 Eigenvalues --- 0.01780 0.01913 0.02355 0.02517 0.05004 Eigenvalues --- 0.05745 0.06906 0.06948 0.06958 0.06986 Eigenvalues --- 0.09727 0.11882 0.14640 0.15000 0.15675 Eigenvalues --- 0.15853 0.15992 0.16002 0.16037 0.16086 Eigenvalues --- 0.16127 0.16438 0.16643 0.20269 0.22057 Eigenvalues --- 0.26951 0.27452 0.29103 0.29385 0.30694 Eigenvalues --- 0.32265 0.33131 0.33236 0.34038 0.34055 Eigenvalues --- 0.34144 0.34266 0.34353 0.34513 0.34985 Eigenvalues --- 0.34999 0.35079 0.35160 0.38302 0.51648 Eigenvalues --- 0.57178 1.06743 1.527251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.85503774D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98233 0.06879 -0.05563 0.00451 Iteration 1 RMS(Cart)= 0.00011120 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84856 0.00041 -0.00001 0.00000 -0.00001 2.84856 R2 3.21442 -0.04251 -0.00000 0.00000 -0.00000 3.21442 R3 2.89389 -0.00000 -0.00001 0.00001 0.00000 2.89389 R4 2.08417 -0.00000 -0.00000 0.00000 -0.00000 2.08416 R5 2.53579 -0.00059 -0.00000 -0.00000 -0.00000 2.53579 R6 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R7 2.76815 -0.00107 0.00001 -0.00000 0.00000 2.76816 R8 2.05589 0.00000 -0.00000 0.00000 0.00000 2.05589 R9 2.53581 -0.00059 0.00000 -0.00001 -0.00000 2.53580 R10 2.05589 0.00000 -0.00000 0.00000 0.00000 2.05589 R11 2.84860 0.00041 -0.00000 -0.00001 -0.00001 2.84859 R12 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R13 2.08416 -0.00000 0.00000 -0.00000 -0.00000 2.08416 R14 2.89389 -0.00000 0.00000 0.00000 0.00000 2.89389 R15 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R16 2.07199 0.00000 0.00000 -0.00000 -0.00000 2.07199 R17 2.07401 0.00000 -0.00000 0.00000 0.00000 2.07401 R18 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R19 2.07199 0.00000 -0.00000 0.00000 -0.00000 2.07199 R20 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 A1 1.96167 -0.00000 0.00000 -0.00000 -0.00000 1.96167 A2 1.88908 0.00000 -0.00002 0.00002 -0.00000 1.88908 A3 1.89515 0.00000 -0.00003 0.00002 -0.00001 1.89514 A4 2.14928 -0.00185 -0.00000 0.00001 0.00001 2.14929 A5 2.03941 0.00093 0.00001 -0.00001 -0.00001 2.03940 A6 2.09305 0.00092 -0.00000 -0.00000 -0.00000 2.09305 A7 2.12798 -0.00336 0.00001 -0.00001 0.00000 2.12799 A8 2.09526 0.00169 -0.00000 0.00001 0.00000 2.09527 A9 2.05979 0.00167 -0.00000 -0.00000 -0.00001 2.05978 A10 2.12799 -0.00336 0.00001 -0.00001 0.00000 2.12799 A11 2.05979 0.00167 -0.00001 0.00000 -0.00000 2.05979 A12 2.09525 0.00169 -0.00000 0.00001 0.00000 2.09526 A13 2.14926 -0.00185 0.00001 0.00001 0.00001 2.14927 A14 2.09305 0.00092 -0.00000 0.00001 -0.00000 2.09305 A15 2.03943 0.00093 -0.00000 -0.00001 -0.00001 2.03942 A16 1.88909 0.00000 0.00001 -0.00001 -0.00000 1.88909 A17 1.96176 -0.00001 0.00001 -0.00003 -0.00002 1.96174 A18 1.89514 0.00000 0.00001 -0.00001 -0.00001 1.89513 A19 1.94719 -0.00000 -0.00001 0.00001 -0.00001 1.94718 A20 1.93630 0.00000 0.00000 -0.00000 0.00000 1.93630 A21 1.93729 -0.00000 0.00001 -0.00001 -0.00001 1.93728 A22 1.88581 0.00000 -0.00000 0.00001 0.00000 1.88582 A23 1.87639 0.00000 0.00000 -0.00000 0.00000 1.87639 A24 1.87806 0.00000 0.00000 0.00000 0.00000 1.87806 A25 1.94725 0.00000 -0.00001 0.00001 0.00000 1.94725 A26 1.93629 0.00000 -0.00001 0.00001 0.00000 1.93629 A27 1.93725 -0.00000 0.00001 -0.00002 -0.00001 1.93724 A28 1.88583 -0.00000 0.00000 0.00000 0.00000 1.88584 A29 1.87637 -0.00000 0.00000 -0.00000 0.00000 1.87637 A30 1.87804 -0.00000 0.00000 -0.00000 -0.00000 1.87804 D1 2.53678 -0.00010 -0.00008 -0.00001 -0.00009 2.53669 D2 -0.66269 0.00010 -0.00005 -0.00001 -0.00006 -0.66276 D3 -1.65352 -0.00010 -0.00012 0.00002 -0.00010 -1.65362 D4 1.43019 0.00010 -0.00010 0.00002 -0.00008 1.43012 D5 3.11096 -0.00000 0.00001 0.00001 0.00001 3.11098 D6 -1.06853 0.00000 -0.00000 0.00002 0.00002 -1.06851 D7 1.01864 -0.00000 0.00000 0.00001 0.00002 1.01865 D8 1.02161 -0.00000 0.00005 -0.00003 0.00002 1.02163 D9 3.12529 0.00000 0.00004 -0.00001 0.00003 3.12532 D10 -1.07072 -0.00000 0.00005 -0.00002 0.00003 -1.07070 D11 -0.02755 0.00024 0.00001 -0.00001 -0.00000 -0.02755 D12 3.09511 0.00042 0.00001 -0.00000 0.00001 3.09512 D13 -3.10956 0.00004 -0.00001 -0.00001 -0.00002 -3.10959 D14 0.01310 0.00021 -0.00001 -0.00000 -0.00001 0.01309 D15 -0.18700 0.00059 0.00005 0.00001 0.00007 -0.18693 D16 2.97323 0.00042 0.00006 0.00002 0.00008 2.97330 D17 2.97316 0.00042 0.00005 0.00000 0.00005 2.97321 D18 -0.14981 0.00025 0.00005 0.00001 0.00007 -0.14974 D19 -0.02747 0.00024 -0.00000 -0.00000 -0.00000 -0.02748 D20 -3.10951 0.00004 -0.00001 0.00002 0.00002 -3.10949 D21 3.09512 0.00042 -0.00000 -0.00002 -0.00002 3.09510 D22 0.01308 0.00021 -0.00001 0.00001 0.00000 0.01309 D23 -1.65357 -0.00010 -0.00009 -0.00002 -0.00011 -1.65368 D24 2.53668 -0.00010 -0.00011 0.00002 -0.00009 2.53659 D25 1.43017 0.00010 -0.00008 -0.00004 -0.00012 1.43004 D26 -0.66277 0.00010 -0.00011 0.00000 -0.00010 -0.66287 D27 3.11133 -0.00000 -0.00005 -0.00004 -0.00009 3.11124 D28 -1.06823 -0.00000 -0.00006 -0.00002 -0.00009 -1.06831 D29 1.01899 -0.00000 -0.00005 -0.00003 -0.00008 1.01891 D30 1.02191 -0.00000 -0.00007 0.00000 -0.00007 1.02184 D31 3.12553 0.00000 -0.00008 0.00001 -0.00007 3.12547 D32 -1.07043 0.00000 -0.00007 0.00001 -0.00007 -1.07050 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.954085D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.701 -DE/DX = -0.0425 ! ! R3 R(1,16) 1.5314 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1029 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3419 -DE/DX = -0.0006 ! ! R6 R(2,15) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4648 -DE/DX = -0.0011 ! ! R8 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3419 -DE/DX = -0.0006 ! ! R10 R(4,13) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5074 -DE/DX = 0.0004 ! ! R12 R(5,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1029 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5314 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0956 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0965 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0975 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0965 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.3955 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.2362 -DE/DX = 0.0 ! ! A3 A(16,1,20) 108.5838 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1447 -DE/DX = -0.0018 ! ! A5 A(1,2,15) 116.8497 -DE/DX = 0.0009 ! ! A6 A(3,2,15) 119.9229 -DE/DX = 0.0009 ! ! A7 A(2,3,4) 121.9245 -DE/DX = -0.0034 ! ! A8 A(2,3,14) 120.0498 -DE/DX = 0.0017 ! ! A9 A(4,3,14) 118.0172 -DE/DX = 0.0017 ! ! A10 A(3,4,5) 121.9249 -DE/DX = -0.0034 ! ! A11 A(3,4,13) 118.0172 -DE/DX = 0.0017 ! ! A12 A(5,4,13) 120.0492 -DE/DX = 0.0017 ! ! A13 A(4,5,6) 123.1436 -DE/DX = -0.0018 ! ! A14 A(4,5,12) 119.9228 -DE/DX = 0.0009 ! ! A15 A(6,5,12) 116.8509 -DE/DX = 0.0009 ! ! A16 A(5,6,7) 108.2368 -DE/DX = 0.0 ! ! A17 A(5,6,8) 112.4006 -DE/DX = 0.0 ! ! A18 A(7,6,8) 108.5834 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.5656 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.9416 -DE/DX = 0.0 ! ! A21 A(6,8,11) 110.9986 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.0492 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5091 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.6049 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.5692 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.9413 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.9963 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0502 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5079 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.604 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 145.3468 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -37.9694 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -94.7398 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 81.944 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 178.2451 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -61.2225 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 58.3635 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 58.5337 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 179.066 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -61.3479 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -1.5786 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 177.3369 -DE/DX = 0.0004 ! ! D13 D(15,2,3,4) -178.1647 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.7508 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -10.714 -DE/DX = 0.0006 ! ! D16 D(2,3,4,13) 170.3533 -DE/DX = 0.0004 ! ! D17 D(14,3,4,5) 170.3493 -DE/DX = 0.0004 ! ! D18 D(14,3,4,13) -8.5834 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) -1.574 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -178.1617 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 177.3374 -DE/DX = 0.0004 ! ! D22 D(13,4,5,12) 0.7497 -DE/DX = 0.0002 ! ! D23 D(4,5,6,7) -94.7428 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 145.3408 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 81.9425 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -37.9739 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) 178.2662 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -61.205 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 58.3839 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 58.5511 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 179.0799 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -61.3312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02643111 RMS(Int)= 0.00167260 Iteration 2 RMS(Cart)= 0.00011455 RMS(Int)= 0.00167180 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00167180 Iteration 1 RMS(Cart)= 0.00067659 RMS(Int)= 0.00004280 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00004333 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108430 0.021739 0.005143 2 6 0 -0.024476 0.132239 1.505662 3 6 0 1.131170 0.077777 2.186870 4 6 0 2.422813 -0.130369 1.525230 5 6 0 2.519619 -0.488936 0.235032 6 6 0 1.324380 -0.745716 -0.646063 7 1 0 1.112790 -1.828052 -0.633904 8 6 0 1.563455 -0.311445 -2.094987 9 1 0 0.698005 -0.532139 -2.729561 10 1 0 1.762010 0.765279 -2.153703 11 1 0 2.428910 -0.832469 -2.524012 12 1 0 3.501030 -0.661797 -0.207201 13 1 0 3.324385 -0.002399 2.120535 14 1 0 1.129451 0.208156 3.266959 15 1 0 -0.958240 0.318702 2.036637 16 6 0 -1.373702 -0.707137 -0.456330 17 1 0 -1.436357 -0.752684 -1.549210 18 1 0 -1.397006 -1.733618 -0.071622 19 1 0 -2.275544 -0.196647 -0.094898 20 1 0 -0.116565 1.040998 -0.416064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506922 0.000000 3 C 2.509916 1.342582 0.000000 4 C 2.956517 2.461417 1.466096 0.000000 5 C 2.687058 2.910804 2.461428 1.342591 0.000000 6 C 1.751000 2.687032 2.956515 2.509925 1.506938 7 H 2.306835 3.116706 3.404304 3.043049 2.127781 8 C 2.704950 3.960183 4.321187 3.725218 2.524825 9 H 2.904431 4.347469 4.973019 4.608646 3.479792 10 H 2.951612 4.121071 4.439728 3.843617 2.802334 11 H 3.682987 4.815396 4.970421 4.109664 2.781828 12 H 3.679743 3.999198 3.448881 2.108621 1.090237 13 H 4.032329 3.407501 2.195682 1.087932 2.107009 14 H 3.493787 2.107007 1.087932 2.195680 3.407505 15 H 2.222011 1.090237 2.108612 3.448873 3.999196 16 C 1.531382 2.524752 3.725181 4.321200 3.960246 17 H 2.186124 3.479761 4.608704 4.973193 4.347739 18 H 2.178899 2.802335 3.843645 4.439748 4.121071 19 H 2.180386 2.781593 4.109436 4.970288 4.815379 20 H 1.102892 2.127758 3.043009 3.404287 3.116744 6 7 8 9 10 6 C 0.000000 7 H 1.102891 0.000000 8 C 1.531381 2.153593 0.000000 9 H 2.186074 2.498643 1.095624 0.000000 10 H 2.178900 3.075165 1.096451 1.773982 0.000000 11 H 2.180414 2.509156 1.097516 1.768751 1.770503 12 H 2.222037 2.691824 2.727761 3.773070 2.974828 13 H 3.493796 3.976317 4.578975 5.540932 4.615133 14 H 4.032322 4.400359 5.404518 6.057428 5.485809 15 H 3.679704 4.003687 4.881224 5.117003 5.015789 16 C 2.705020 2.733245 3.386541 3.080613 3.857691 17 H 2.904719 2.914165 3.080818 2.448953 3.591543 18 H 2.951588 2.573744 3.857578 3.591276 4.534196 19 H 3.683030 3.799055 4.330294 3.986978 4.633122 20 H 2.306853 3.128933 2.733194 2.913855 2.573802 11 12 13 14 15 11 H 0.000000 12 H 2.558550 0.000000 13 H 4.802365 2.425772 0.000000 14 H 6.025516 4.295462 2.485227 0.000000 15 H 5.796335 5.087364 4.295465 2.425771 0.000000 16 C 4.330229 4.881304 5.404527 4.578910 2.727606 17 H 3.987091 5.117327 6.057609 5.540945 3.772898 18 H 4.632917 5.015769 5.485818 4.615148 2.974775 19 H 5.332612 5.796359 6.025369 4.802076 2.558186 20 H 3.799048 4.003764 4.400358 3.976285 2.691816 16 17 18 19 20 16 C 0.000000 17 H 1.095622 0.000000 18 H 1.096452 1.773992 0.000000 19 H 1.097520 1.768738 1.770494 0.000000 20 H 2.153599 2.498633 3.075169 2.509203 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5301765 2.1396830 1.2411778 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.9656453692 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.81D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001481 -0.000033 -0.003247 Rot= 1.000000 0.000080 0.000023 0.000149 Ang= 0.02 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) = -312.035063945 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040477840 -0.020788256 -0.018345732 2 6 0.001621954 -0.000316565 -0.000596003 3 6 0.000090026 -0.000098906 -0.000592955 4 6 -0.000546361 -0.000030844 -0.000257261 5 6 -0.001438791 0.000366138 0.000934891 6 6 -0.040328747 0.020835662 0.018633129 7 1 -0.001026047 0.000551950 0.000275256 8 6 -0.002126774 0.001287930 0.001138560 9 1 -0.000165611 -0.000034765 -0.000029619 10 1 0.000018447 -0.000005193 -0.000160256 11 1 0.000098584 -0.000173001 0.000292746 12 1 0.000128950 -0.000057532 -0.000051991 13 1 0.000010256 0.000032962 0.000084991 14 1 0.000067584 -0.000009118 0.000060529 15 1 -0.000121583 0.000059918 0.000064564 16 6 0.002284657 -0.001242137 -0.000843204 17 1 0.000065700 0.000005501 -0.000159553 18 1 -0.000141708 -0.000032226 -0.000070213 19 1 0.000162788 0.000246840 0.000192123 20 1 0.000868836 -0.000598359 -0.000570003 ------------------------------------------------------------------- Cartesian Forces: Max 0.040477840 RMS 0.008981504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053590105 RMS 0.006060390 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00216 0.00354 0.00412 0.01178 0.01582 Eigenvalues --- 0.01780 0.01913 0.02354 0.02517 0.05004 Eigenvalues --- 0.05745 0.06906 0.06948 0.06958 0.06986 Eigenvalues --- 0.09727 0.11882 0.14640 0.15000 0.15675 Eigenvalues --- 0.15853 0.15992 0.16002 0.16037 0.16086 Eigenvalues --- 0.16127 0.16438 0.16643 0.20269 0.22057 Eigenvalues --- 0.26951 0.27452 0.29102 0.29385 0.30693 Eigenvalues --- 0.32265 0.33131 0.33236 0.34038 0.34055 Eigenvalues --- 0.34144 0.34266 0.34353 0.34513 0.34985 Eigenvalues --- 0.34999 0.35079 0.35160 0.38302 0.51648 Eigenvalues --- 0.57168 1.06713 1.527251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.54003272D-04 EMin= 2.16037143D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05544947 RMS(Int)= 0.00076725 Iteration 2 RMS(Cart)= 0.00138096 RMS(Int)= 0.00004638 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00004638 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00021 0.00000 -0.00547 -0.00545 2.84223 R2 3.30891 -0.05359 0.00000 0.00000 0.00000 3.30891 R3 2.89389 -0.00121 0.00000 -0.00321 -0.00321 2.89069 R4 2.08416 -0.00034 0.00000 -0.00210 -0.00210 2.08206 R5 2.53711 -0.00094 0.00000 -0.00122 -0.00125 2.53586 R6 2.06025 0.00015 0.00000 0.00100 0.00100 2.06125 R7 2.77052 -0.00166 0.00000 -0.00207 -0.00212 2.76840 R8 2.05589 0.00006 0.00000 0.00018 0.00018 2.05607 R9 2.53713 -0.00094 0.00000 -0.00141 -0.00144 2.53569 R10 2.05589 0.00006 0.00000 0.00014 0.00014 2.05604 R11 2.84770 -0.00021 0.00000 -0.00560 -0.00558 2.84212 R12 2.06025 0.00015 0.00000 0.00107 0.00107 2.06132 R13 2.08416 -0.00034 0.00000 -0.00218 -0.00218 2.08198 R14 2.89389 -0.00121 0.00000 -0.00328 -0.00328 2.89061 R15 2.07043 0.00015 0.00000 0.00049 0.00049 2.07092 R16 2.07199 0.00001 0.00000 -0.00043 -0.00043 2.07157 R17 2.07401 0.00005 0.00000 0.00070 0.00070 2.07471 R18 2.07043 0.00016 0.00000 0.00052 0.00052 2.07095 R19 2.07199 0.00001 0.00000 -0.00040 -0.00040 2.07159 R20 2.07401 0.00004 0.00000 0.00068 0.00068 2.07469 A1 1.96167 0.00331 0.00000 0.00797 0.00790 1.96957 A2 1.88908 -0.00050 0.00000 0.00885 0.00876 1.89783 A3 1.89514 0.00012 0.00000 0.00556 0.00546 1.90059 A4 2.15341 -0.00289 0.00000 0.00421 0.00411 2.15752 A5 2.03732 0.00138 0.00000 -0.00209 -0.00205 2.03527 A6 2.09099 0.00149 0.00000 -0.00178 -0.00174 2.08926 A7 2.13545 -0.00438 0.00000 0.00179 0.00162 2.13706 A8 2.09152 0.00224 0.00000 -0.00051 -0.00043 2.09109 A9 2.05607 0.00214 0.00000 -0.00125 -0.00117 2.05490 A10 2.13545 -0.00438 0.00000 0.00152 0.00134 2.13679 A11 2.05607 0.00214 0.00000 -0.00106 -0.00098 2.05509 A12 2.09151 0.00224 0.00000 -0.00044 -0.00036 2.09115 A13 2.15339 -0.00288 0.00000 0.00401 0.00391 2.15730 A14 2.09099 0.00149 0.00000 -0.00147 -0.00142 2.08957 A15 2.03734 0.00138 0.00000 -0.00228 -0.00223 2.03511 A16 1.88909 -0.00050 0.00000 0.00858 0.00850 1.89759 A17 1.96174 0.00330 0.00000 0.00679 0.00673 1.96848 A18 1.89513 0.00013 0.00000 0.00519 0.00510 1.90023 A19 1.94718 -0.00005 0.00000 -0.00288 -0.00288 1.94430 A20 1.93630 0.00035 0.00000 0.00083 0.00083 1.93713 A21 1.93728 -0.00056 0.00000 0.00093 0.00092 1.93821 A22 1.88582 -0.00005 0.00000 0.00070 0.00070 1.88652 A23 1.87639 0.00023 0.00000 0.00046 0.00046 1.87685 A24 1.87806 0.00009 0.00000 0.00004 0.00003 1.87810 A25 1.94725 -0.00005 0.00000 -0.00253 -0.00253 1.94472 A26 1.93629 0.00035 0.00000 0.00105 0.00105 1.93734 A27 1.93724 -0.00056 0.00000 0.00069 0.00069 1.93793 A28 1.88584 -0.00005 0.00000 0.00063 0.00063 1.88647 A29 1.87637 0.00023 0.00000 0.00040 0.00040 1.87677 A30 1.87804 0.00009 0.00000 -0.00018 -0.00018 1.87787 D1 2.53691 -0.00152 0.00000 -0.06165 -0.06168 2.47523 D2 -0.66298 -0.00174 0.00000 -0.05496 -0.05498 -0.71796 D3 -1.65340 0.00035 0.00000 -0.04392 -0.04389 -1.69729 D4 1.42990 0.00013 0.00000 -0.03722 -0.03719 1.39271 D5 3.11098 0.00067 0.00000 0.01809 0.01810 3.12908 D6 -1.06851 0.00082 0.00000 0.01789 0.01790 -1.05061 D7 1.01865 0.00079 0.00000 0.01881 0.01882 1.03747 D8 1.02163 -0.00085 0.00000 -0.00163 -0.00164 1.01999 D9 3.12532 -0.00071 0.00000 -0.00182 -0.00184 3.12348 D10 -1.07070 -0.00073 0.00000 -0.00090 -0.00092 -1.07162 D11 -0.02808 -0.00098 0.00000 0.00427 0.00428 -0.02380 D12 3.09422 -0.00093 0.00000 0.00582 0.00583 3.10006 D13 -3.10966 -0.00074 0.00000 -0.00262 -0.00262 -3.11228 D14 0.01264 -0.00069 0.00000 -0.00107 -0.00106 0.01157 D15 -0.18821 -0.00074 0.00000 0.01986 0.01989 -0.16832 D16 2.97240 -0.00079 0.00000 0.01940 0.01942 2.99182 D17 2.97230 -0.00079 0.00000 0.01834 0.01835 2.99066 D18 -0.15027 -0.00084 0.00000 0.01788 0.01789 -0.13239 D19 -0.02800 -0.00098 0.00000 0.00462 0.00463 -0.02337 D20 -3.10957 -0.00074 0.00000 -0.00070 -0.00070 -3.11027 D21 3.09421 -0.00093 0.00000 0.00508 0.00510 3.09931 D22 0.01263 -0.00069 0.00000 -0.00024 -0.00023 0.01241 D23 -1.65346 0.00035 0.00000 -0.04504 -0.04502 -1.69847 D24 2.53681 -0.00151 0.00000 -0.06140 -0.06143 2.47538 D25 1.42982 0.00013 0.00000 -0.03985 -0.03982 1.39000 D26 -0.66309 -0.00174 0.00000 -0.05622 -0.05624 -0.71933 D27 3.11124 0.00067 0.00000 0.01416 0.01417 3.12541 D28 -1.06831 0.00082 0.00000 0.01367 0.01368 -1.05463 D29 1.01891 0.00079 0.00000 0.01487 0.01488 1.03379 D30 1.02184 -0.00084 0.00000 -0.00424 -0.00425 1.01759 D31 3.12547 -0.00070 0.00000 -0.00473 -0.00474 3.12073 D32 -1.07050 -0.00073 0.00000 -0.00352 -0.00354 -1.07403 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.166443 0.001800 NO RMS Displacement 0.055427 0.001200 NO Predicted change in Energy=-1.841648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111151 0.023879 -0.002003 2 6 0 -0.019662 0.177252 1.491398 3 6 0 1.132063 0.106039 2.176382 4 6 0 2.417854 -0.159634 1.526531 5 6 0 2.510733 -0.534963 0.241618 6 6 0 1.319500 -0.749356 -0.651117 7 1 0 1.083654 -1.825314 -0.673840 8 6 0 1.556866 -0.264447 -2.082319 9 1 0 0.681735 -0.446194 -2.716414 10 1 0 1.774237 0.809832 -2.101962 11 1 0 2.409576 -0.784210 -2.538490 12 1 0 3.489335 -0.749875 -0.189663 13 1 0 3.319296 -0.060514 2.127645 14 1 0 1.131924 0.264769 3.252768 15 1 0 -0.947975 0.404760 2.016992 16 6 0 -1.354112 -0.750155 -0.444558 17 1 0 -1.404011 -0.837165 -1.535856 18 1 0 -1.358197 -1.761656 -0.021958 19 1 0 -2.271140 -0.247279 -0.110622 20 1 0 -0.132829 1.025713 -0.460017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504041 0.000000 3 C 2.509521 1.341919 0.000000 4 C 2.960736 2.460937 1.464973 0.000000 5 C 2.691826 2.910687 2.460676 1.341827 0.000000 6 C 1.751000 2.691157 2.959997 2.509244 1.503987 7 H 2.301833 3.148941 3.443288 3.065324 2.130640 8 C 2.682000 3.930902 4.295841 3.711615 2.526603 9 H 2.866646 4.311185 4.944412 4.593344 3.478946 10 H 2.929546 4.065768 4.383143 3.810521 2.800583 11 H 3.666175 4.802666 4.965340 4.112731 2.793090 12 H 3.687467 3.999824 3.447824 2.107553 1.090804 13 H 4.038625 3.407343 2.194107 1.088008 2.106175 14 H 3.492392 2.106237 1.088027 2.193998 3.407009 15 H 2.218487 1.090768 2.107415 3.447883 3.999711 16 C 1.529685 2.527601 3.712608 4.296700 3.931179 17 H 2.183022 3.479903 4.593693 4.944078 4.309983 18 H 2.177994 2.800230 3.810824 4.384387 4.067292 19 H 2.179651 2.795684 4.115461 4.967355 4.803452 20 H 1.101780 2.130895 3.065348 3.443458 3.149035 6 7 8 9 10 6 C 0.000000 7 H 1.101738 0.000000 8 C 1.529647 2.155005 0.000000 9 H 2.182682 2.497122 1.095885 0.000000 10 H 2.177798 3.075782 1.096226 1.774462 0.000000 11 H 2.179830 2.513739 1.097889 1.769562 1.770645 12 H 2.218361 2.679235 2.748131 3.789368 3.005184 13 H 3.492164 3.995114 4.568538 5.529049 4.586315 14 H 4.037815 4.448486 5.378085 6.028206 5.420590 15 H 3.686764 4.042440 4.850403 5.077913 4.953817 16 C 2.681579 2.674180 3.375198 3.065679 3.868736 17 H 2.864958 2.812114 3.064869 2.428355 3.624132 18 H 2.930981 2.528169 3.870958 3.626548 4.555339 19 H 3.665639 3.749940 4.305986 3.943246 4.631199 20 H 2.301445 3.107074 2.674218 2.814489 2.525765 11 12 13 14 15 11 H 0.000000 12 H 2.585352 0.000000 13 H 4.808756 2.423643 0.000000 14 H 6.022575 4.293858 2.481190 0.000000 15 H 5.782665 5.088441 4.293987 2.423370 0.000000 16 C 4.307094 4.850150 5.378901 4.569537 2.749182 17 H 3.943542 5.075893 6.027773 5.529570 3.791183 18 H 4.635132 4.954835 5.421588 4.585949 3.003158 19 H 5.300183 5.782900 6.024757 4.812010 2.588950 20 H 3.749626 4.043003 4.448939 3.995424 2.680601 16 17 18 19 20 16 C 0.000000 17 H 1.095897 0.000000 18 H 1.096240 1.774449 0.000000 19 H 1.097879 1.769511 1.770498 0.000000 20 H 2.155337 2.498729 3.076175 2.512959 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5388814 2.1402699 1.2542349 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4864883171 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.55D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000160 0.001581 -0.001218 Rot= 1.000000 0.000274 0.000059 0.000512 Ang= 0.07 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 Symmetry not 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) = -312.035246817 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042004547 -0.022988676 -0.019073356 2 6 -0.000199063 0.000091518 0.000134274 3 6 0.000220434 -0.000009167 -0.000073029 4 6 -0.000182407 0.000039338 0.000211774 5 6 0.000186205 -0.000189053 -0.000033553 6 6 -0.041832817 0.022946238 0.018849170 7 1 -0.000123583 -0.000000487 0.000066288 8 6 -0.000103288 -0.000024423 0.000003513 9 1 -0.000022265 0.000022265 -0.000049520 10 1 0.000019965 0.000011472 -0.000031124 11 1 -0.000004707 0.000012930 -0.000023333 12 1 -0.000017314 0.000043351 0.000054853 13 1 -0.000005110 0.000024516 -0.000004544 14 1 -0.000013827 -0.000005273 -0.000016961 15 1 0.000037272 0.000021790 0.000018211 16 6 -0.000008186 0.000068601 0.000054080 17 1 0.000010096 0.000001978 -0.000022383 18 1 0.000002312 -0.000011678 -0.000011619 19 1 -0.000043198 -0.000024082 -0.000009254 20 1 0.000074935 -0.000031157 -0.000043489 ------------------------------------------------------------------- Cartesian Forces: Max 0.042004547 RMS 0.009388642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050131949 RMS 0.005608440 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.84D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 4.2999D-01 4.6846D-01 Trust test= 9.93D-01 RLast= 1.56D-01 DXMaxT set to 4.30D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00354 0.00415 0.01178 0.01579 Eigenvalues --- 0.01778 0.01912 0.02354 0.02512 0.04986 Eigenvalues --- 0.05616 0.06916 0.06949 0.06973 0.06979 Eigenvalues --- 0.09781 0.11978 0.14681 0.14957 0.15686 Eigenvalues --- 0.15855 0.15993 0.16002 0.16037 0.16087 Eigenvalues --- 0.16126 0.16442 0.16649 0.20313 0.22057 Eigenvalues --- 0.26454 0.27442 0.29102 0.29374 0.30705 Eigenvalues --- 0.32115 0.33149 0.33239 0.34039 0.34057 Eigenvalues --- 0.34145 0.34266 0.34350 0.34474 0.34986 Eigenvalues --- 0.35001 0.35079 0.35161 0.38247 0.51650 Eigenvalues --- 0.57219 1.08507 1.527341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.69246932D-06 EMin= 2.23763215D-03 Quartic linear search produced a step of 0.02865. Iteration 1 RMS(Cart)= 0.00530210 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84223 0.00054 -0.00016 0.00032 0.00016 2.84239 R2 3.30891 -0.05013 0.00000 0.00000 0.00000 3.30891 R3 2.89069 0.00001 -0.00009 0.00009 0.00000 2.89069 R4 2.08206 -0.00001 -0.00006 0.00006 -0.00000 2.08206 R5 2.53586 -0.00064 -0.00004 0.00013 0.00009 2.53595 R6 2.06125 -0.00002 0.00003 -0.00008 -0.00005 2.06120 R7 2.76840 -0.00133 -0.00006 -0.00040 -0.00046 2.76794 R8 2.05607 -0.00002 0.00001 -0.00003 -0.00003 2.05604 R9 2.53569 -0.00050 -0.00004 0.00031 0.00027 2.53596 R10 2.05604 -0.00000 0.00000 -0.00001 -0.00000 2.05603 R11 2.84212 0.00062 -0.00016 0.00047 0.00031 2.84243 R12 2.06132 -0.00005 0.00003 -0.00013 -0.00010 2.06122 R13 2.08198 0.00003 -0.00006 0.00013 0.00007 2.08205 R14 2.89061 0.00008 -0.00009 0.00023 0.00014 2.89075 R15 2.07092 0.00004 0.00001 0.00012 0.00013 2.07106 R16 2.07157 0.00002 -0.00001 0.00004 0.00003 2.07160 R17 2.07471 0.00000 0.00002 0.00000 0.00002 2.07473 R18 2.07095 0.00002 0.00001 0.00009 0.00010 2.07105 R19 2.07159 0.00001 -0.00001 0.00003 0.00002 2.07161 R20 2.07469 0.00002 0.00002 0.00004 0.00006 2.07475 A1 1.96957 0.00001 0.00023 0.00001 0.00024 1.96981 A2 1.89783 0.00003 0.00025 -0.00046 -0.00021 1.89762 A3 1.90059 -0.00001 0.00016 -0.00051 -0.00035 1.90024 A4 2.15752 -0.00230 0.00012 -0.00026 -0.00015 2.15737 A5 2.03527 0.00120 -0.00006 0.00027 0.00022 2.03548 A6 2.08926 0.00111 -0.00005 -0.00003 -0.00008 2.08918 A7 2.13706 -0.00382 0.00005 0.00042 0.00046 2.13752 A8 2.09109 0.00191 -0.00001 -0.00026 -0.00027 2.09083 A9 2.05490 0.00192 -0.00003 -0.00016 -0.00019 2.05471 A10 2.13679 -0.00378 0.00004 0.00058 0.00061 2.13740 A11 2.05509 0.00188 -0.00003 -0.00032 -0.00035 2.05474 A12 2.09115 0.00191 -0.00001 -0.00024 -0.00025 2.09090 A13 2.15730 -0.00222 0.00011 0.00001 0.00011 2.15741 A14 2.08957 0.00105 -0.00004 -0.00019 -0.00023 2.08934 A15 2.03511 0.00118 -0.00006 0.00027 0.00021 2.03532 A16 1.89759 -0.00003 0.00024 -0.00019 0.00005 1.89764 A17 1.96848 0.00027 0.00019 0.00089 0.00108 1.96956 A18 1.90023 -0.00003 0.00015 -0.00011 0.00003 1.90026 A19 1.94430 0.00004 -0.00008 0.00004 -0.00004 1.94426 A20 1.93713 0.00003 0.00002 0.00012 0.00015 1.93728 A21 1.93821 0.00002 0.00003 0.00028 0.00031 1.93852 A22 1.88652 -0.00004 0.00002 -0.00020 -0.00018 1.88634 A23 1.87685 -0.00003 0.00001 -0.00006 -0.00005 1.87680 A24 1.87810 -0.00003 0.00000 -0.00021 -0.00021 1.87789 A25 1.94472 -0.00003 -0.00007 -0.00037 -0.00045 1.94427 A26 1.93734 -0.00000 0.00003 0.00001 0.00004 1.93738 A27 1.93793 0.00007 0.00002 0.00058 0.00060 1.93853 A28 1.88647 -0.00000 0.00002 -0.00019 -0.00017 1.88629 A29 1.87677 -0.00002 0.00001 -0.00001 0.00001 1.87678 A30 1.87787 -0.00002 -0.00001 -0.00002 -0.00003 1.87784 D1 2.47523 -0.00012 -0.00177 -0.00250 -0.00427 2.47096 D2 -0.71796 0.00021 -0.00158 -0.00281 -0.00439 -0.72234 D3 -1.69729 -0.00011 -0.00126 -0.00345 -0.00471 -1.70200 D4 1.39271 0.00022 -0.00107 -0.00376 -0.00482 1.38788 D5 3.12908 0.00003 0.00052 -0.00193 -0.00141 3.12767 D6 -1.05061 -0.00000 0.00051 -0.00242 -0.00190 -1.05251 D7 1.03747 0.00002 0.00054 -0.00206 -0.00152 1.03595 D8 1.01999 -0.00001 -0.00005 -0.00100 -0.00105 1.01894 D9 3.12348 -0.00004 -0.00005 -0.00150 -0.00155 3.12194 D10 -1.07162 -0.00002 -0.00003 -0.00114 -0.00116 -1.07278 D11 -0.02380 0.00048 0.00012 -0.00002 0.00011 -0.02369 D12 3.10006 0.00071 0.00017 0.00012 0.00029 3.10035 D13 -3.11228 0.00014 -0.00008 0.00030 0.00022 -3.11206 D14 0.01157 0.00037 -0.00003 0.00043 0.00040 0.01198 D15 -0.16832 0.00092 0.00057 0.00234 0.00291 -0.16541 D16 2.99182 0.00067 0.00056 0.00131 0.00186 2.99368 D17 2.99066 0.00069 0.00053 0.00221 0.00273 2.99339 D18 -0.13239 0.00044 0.00051 0.00117 0.00169 -0.13070 D19 -0.02337 0.00048 0.00013 0.00070 0.00083 -0.02254 D20 -3.11027 0.00010 -0.00002 -0.00127 -0.00129 -3.11156 D21 3.09931 0.00074 0.00015 0.00175 0.00190 3.10120 D22 0.01241 0.00036 -0.00001 -0.00021 -0.00022 0.01219 D23 -1.69847 -0.00008 -0.00129 -0.00355 -0.00484 -1.70331 D24 2.47538 -0.00019 -0.00176 -0.00385 -0.00561 2.46977 D25 1.39000 0.00029 -0.00114 -0.00165 -0.00279 1.38721 D26 -0.71933 0.00018 -0.00161 -0.00195 -0.00356 -0.72290 D27 3.12541 0.00007 0.00041 0.00237 0.00277 3.12819 D28 -1.05463 0.00007 0.00039 0.00223 0.00262 -1.05201 D29 1.03379 0.00006 0.00043 0.00223 0.00266 1.03645 D30 1.01759 -0.00004 -0.00012 0.00211 0.00199 1.01958 D31 3.12073 -0.00004 -0.00014 0.00197 0.00184 3.12256 D32 -1.07403 -0.00005 -0.00010 0.00198 0.00188 -1.07216 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.018657 0.001800 NO RMS Displacement 0.005302 0.001200 NO Predicted change in Energy=-1.761991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111532 0.022720 -0.002719 2 6 0 -0.019637 0.181117 1.490220 3 6 0 1.131993 0.108932 2.175357 4 6 0 2.417038 -0.162586 1.526998 5 6 0 2.510333 -0.539573 0.242451 6 6 0 1.319592 -0.749211 -0.652341 7 1 0 1.081759 -1.824689 -0.678496 8 6 0 1.557562 -0.260044 -2.082071 9 1 0 0.681155 -0.436321 -2.716071 10 1 0 1.778750 0.813530 -2.098236 11 1 0 2.408001 -0.781062 -2.541069 12 1 0 3.488889 -0.757528 -0.187272 13 1 0 3.318212 -0.065539 2.128850 14 1 0 1.132113 0.271222 3.251197 15 1 0 -0.947139 0.413301 2.015146 16 6 0 -1.353550 -0.754362 -0.442576 17 1 0 -1.403881 -0.843407 -1.533745 18 1 0 -1.355274 -1.765205 -0.018362 19 1 0 -2.271529 -0.252930 -0.108982 20 1 0 -0.135160 1.023117 -0.463767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504128 0.000000 3 C 2.509543 1.341967 0.000000 4 C 2.961088 2.461071 1.464729 0.000000 5 C 2.692667 2.911540 2.460997 1.341971 0.000000 6 C 1.751000 2.692510 2.960993 2.509589 1.504149 7 H 2.300769 3.152723 3.447592 3.067533 2.130842 8 C 2.681331 3.929815 4.294526 3.711277 2.527708 9 H 2.863800 4.308738 4.942331 4.592588 3.479857 10 H 2.930826 4.063392 4.379310 3.808220 2.800877 11 H 3.665697 4.803177 4.966384 4.114823 2.795849 12 H 3.688614 4.000598 3.447858 2.107496 1.090751 13 H 4.039124 3.407333 2.193662 1.088006 2.106153 14 H 3.492331 2.106107 1.088012 2.193646 3.407262 15 H 2.218687 1.090742 2.107391 3.447843 4.000566 16 C 1.529685 2.527873 3.711708 4.294968 3.930011 17 H 2.182746 3.479963 4.592934 4.942781 4.309090 18 H 2.178030 2.801414 3.809370 4.380282 4.063633 19 H 2.180106 2.795865 4.114987 4.966614 4.803319 20 H 1.101779 2.130816 3.066984 3.447138 3.152678 6 7 8 9 10 6 C 0.000000 7 H 1.101772 0.000000 8 C 1.529719 2.155116 0.000000 9 H 2.182770 2.497952 1.095956 0.000000 10 H 2.177980 3.075981 1.096242 1.774419 0.000000 11 H 2.180125 2.513415 1.097900 1.769596 1.770531 12 H 2.218605 2.678508 2.750959 3.792278 3.007421 13 H 3.492408 3.997189 4.568323 5.528545 4.583772 14 H 4.039065 4.453972 5.376523 6.025967 5.415595 15 H 3.688494 4.047312 4.849135 5.075197 4.950815 16 C 2.681364 2.670578 3.377406 3.067565 3.874377 17 H 2.864096 2.805846 3.067755 2.431253 3.632249 18 H 2.930713 2.525559 3.874148 3.631889 4.560467 19 H 3.665744 3.746907 4.307560 3.943208 4.636726 20 H 2.300654 3.104352 2.670341 2.805210 2.525563 11 12 13 14 15 11 H 0.000000 12 H 2.590219 0.000000 13 H 4.811300 2.423303 0.000000 14 H 6.023748 4.293691 2.480342 0.000000 15 H 5.782955 5.089187 4.293650 2.423076 0.000000 16 C 4.307395 4.849165 5.376994 4.568840 2.751182 17 H 3.943226 5.075387 6.026428 5.528954 3.792434 18 H 4.636252 4.950743 5.416720 4.585210 3.007926 19 H 5.300186 5.783006 6.023969 4.811478 2.590327 20 H 3.746720 4.047329 4.453382 3.996535 2.678843 16 17 18 19 20 16 C 0.000000 17 H 1.095953 0.000000 18 H 1.096251 1.774390 0.000000 19 H 1.097909 1.769583 1.770512 0.000000 20 H 2.155076 2.497682 3.076005 2.513611 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5371119 2.1400745 1.2547748 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4675586737 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.53D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000010 -0.000204 -0.000189 Rot= 1.000000 0.000019 0.000022 0.000019 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) = -312.035248835 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041935595 -0.022700125 -0.019029663 2 6 -0.000034843 0.000049258 0.000030564 3 6 0.000040677 -0.000015839 -0.000021033 4 6 -0.000051742 0.000014957 0.000010196 5 6 0.000045574 -0.000014889 -0.000022394 6 6 -0.041923917 0.022686820 0.019000450 7 1 -0.000013531 0.000005234 0.000012012 8 6 0.000007950 -0.000018110 0.000009459 9 1 -0.000003442 0.000002951 -0.000001474 10 1 0.000000970 0.000006043 -0.000004315 11 1 -0.000003326 0.000004698 -0.000006750 12 1 -0.000006537 0.000001032 0.000022665 13 1 0.000005630 -0.000017889 -0.000002838 14 1 -0.000007652 0.000000963 -0.000001205 15 1 0.000010934 0.000003671 -0.000004655 16 6 -0.000013921 0.000007368 0.000011167 17 1 -0.000001884 -0.000003312 -0.000005722 18 1 -0.000000050 -0.000003046 0.000001914 19 1 0.000000090 -0.000004297 -0.000006078 20 1 0.000013425 -0.000005490 0.000007701 ------------------------------------------------------------------- Cartesian Forces: Max 0.041935595 RMS 0.009371372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050010619 RMS 0.005593692 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-06 DEPred=-1.76D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 7.2315D-01 4.6069D-02 Trust test= 1.14D+00 RLast= 1.54D-02 DXMaxT set to 4.30D-01 ITU= 1 1 0 Eigenvalues --- 0.00206 0.00357 0.00400 0.01172 0.01584 Eigenvalues --- 0.01829 0.01914 0.02368 0.02513 0.04971 Eigenvalues --- 0.05727 0.06919 0.06946 0.06975 0.06985 Eigenvalues --- 0.09804 0.11894 0.14668 0.14857 0.15669 Eigenvalues --- 0.15846 0.15991 0.16002 0.16035 0.16089 Eigenvalues --- 0.16148 0.16444 0.16659 0.20194 0.22045 Eigenvalues --- 0.25736 0.27466 0.29096 0.29383 0.30710 Eigenvalues --- 0.31870 0.33163 0.33239 0.34036 0.34054 Eigenvalues --- 0.34146 0.34252 0.34312 0.34435 0.34947 Eigenvalues --- 0.34993 0.35077 0.35109 0.38226 0.51703 Eigenvalues --- 0.57290 1.01635 1.526391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.36664956D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93765 -0.93765 Iteration 1 RMS(Cart)= 0.00581899 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84239 0.00047 0.00015 -0.00024 -0.00008 2.84231 R2 3.30891 -0.05001 0.00000 0.00000 -0.00000 3.30891 R3 2.89069 0.00001 0.00000 0.00017 0.00017 2.89086 R4 2.08206 -0.00001 -0.00000 -0.00005 -0.00005 2.08201 R5 2.53595 -0.00070 0.00009 -0.00012 -0.00003 2.53592 R6 2.06120 -0.00001 -0.00005 0.00001 -0.00003 2.06117 R7 2.76794 -0.00126 -0.00043 0.00026 -0.00017 2.76777 R8 2.05604 -0.00000 -0.00003 0.00002 -0.00000 2.05604 R9 2.53596 -0.00068 0.00025 -0.00029 -0.00004 2.53592 R10 2.05603 0.00000 -0.00000 0.00001 0.00001 2.05604 R11 2.84243 0.00048 0.00029 -0.00036 -0.00007 2.84236 R12 2.06122 -0.00002 -0.00009 0.00004 -0.00005 2.06117 R13 2.08205 -0.00000 0.00006 -0.00009 -0.00003 2.08202 R14 2.89075 0.00000 0.00013 -0.00002 0.00011 2.89086 R15 2.07106 0.00000 0.00013 -0.00006 0.00007 2.07113 R16 2.07160 0.00001 0.00003 -0.00002 0.00000 2.07160 R17 2.07473 -0.00000 0.00002 -0.00005 -0.00003 2.07470 R18 2.07105 0.00001 0.00010 -0.00002 0.00008 2.07113 R19 2.07161 0.00000 0.00002 -0.00002 -0.00000 2.07161 R20 2.07475 -0.00000 0.00005 -0.00009 -0.00003 2.07471 A1 1.96981 -0.00001 0.00022 -0.00024 -0.00002 1.96979 A2 1.89762 -0.00000 -0.00020 -0.00020 -0.00040 1.89722 A3 1.90024 0.00001 -0.00033 0.00007 -0.00026 1.89998 A4 2.15737 -0.00219 -0.00014 0.00042 0.00028 2.15766 A5 2.03548 0.00111 0.00020 -0.00041 -0.00021 2.03528 A6 2.08918 0.00109 -0.00007 0.00003 -0.00004 2.08914 A7 2.13752 -0.00390 0.00043 -0.00012 0.00030 2.13782 A8 2.09083 0.00195 -0.00025 0.00005 -0.00020 2.09063 A9 2.05471 0.00195 -0.00018 0.00007 -0.00011 2.05461 A10 2.13740 -0.00388 0.00057 -0.00021 0.00036 2.13776 A11 2.05474 0.00194 -0.00033 0.00020 -0.00012 2.05462 A12 2.09090 0.00194 -0.00023 -0.00001 -0.00024 2.09067 A13 2.15741 -0.00217 0.00011 0.00016 0.00027 2.15768 A14 2.08934 0.00107 -0.00022 0.00004 -0.00017 2.08916 A15 2.03532 0.00112 0.00020 -0.00030 -0.00010 2.03522 A16 1.89764 0.00000 0.00004 -0.00028 -0.00023 1.89740 A17 1.96956 0.00001 0.00102 -0.00087 0.00015 1.96971 A18 1.90026 0.00000 0.00003 -0.00025 -0.00023 1.90004 A19 1.94426 -0.00000 -0.00004 -0.00024 -0.00028 1.94398 A20 1.93728 0.00000 0.00014 -0.00012 0.00002 1.93729 A21 1.93852 0.00001 0.00029 -0.00006 0.00023 1.93875 A22 1.88634 -0.00000 -0.00017 0.00009 -0.00007 1.88627 A23 1.87680 -0.00000 -0.00005 0.00011 0.00006 1.87687 A24 1.87789 -0.00001 -0.00020 0.00024 0.00005 1.87794 A25 1.94427 0.00000 -0.00042 0.00015 -0.00027 1.94401 A26 1.93738 -0.00000 0.00004 -0.00006 -0.00002 1.93736 A27 1.93853 0.00001 0.00056 -0.00034 0.00022 1.93875 A28 1.88629 -0.00000 -0.00016 0.00011 -0.00005 1.88624 A29 1.87678 -0.00000 0.00000 0.00005 0.00006 1.87683 A30 1.87784 -0.00000 -0.00003 0.00010 0.00007 1.87791 D1 2.47096 -0.00012 -0.00400 -0.00156 -0.00556 2.46540 D2 -0.72234 0.00013 -0.00411 -0.00061 -0.00473 -0.72707 D3 -1.70200 -0.00011 -0.00441 -0.00177 -0.00619 -1.70818 D4 1.38788 0.00013 -0.00452 -0.00083 -0.00535 1.38253 D5 3.12767 0.00000 -0.00132 0.00254 0.00122 3.12889 D6 -1.05251 0.00000 -0.00179 0.00274 0.00096 -1.05156 D7 1.03595 0.00000 -0.00143 0.00260 0.00117 1.03713 D8 1.01894 0.00000 -0.00099 0.00291 0.00192 1.02086 D9 3.12194 0.00000 -0.00145 0.00311 0.00166 3.12360 D10 -1.07278 0.00000 -0.00109 0.00297 0.00188 -1.07090 D11 -0.02369 0.00031 0.00010 0.00069 0.00079 -0.02290 D12 3.10035 0.00050 0.00027 0.00055 0.00083 3.10117 D13 -3.11206 0.00006 0.00021 -0.00027 -0.00006 -3.11212 D14 0.01198 0.00025 0.00038 -0.00041 -0.00003 0.01195 D15 -0.16541 0.00068 0.00273 0.00025 0.00298 -0.16243 D16 2.99368 0.00050 0.00175 0.00137 0.00311 2.99680 D17 2.99339 0.00049 0.00256 0.00039 0.00295 2.99634 D18 -0.13070 0.00031 0.00158 0.00151 0.00309 -0.12762 D19 -0.02254 0.00030 0.00078 -0.00082 -0.00004 -0.02258 D20 -3.11156 0.00006 -0.00121 0.00123 0.00003 -3.11153 D21 3.10120 0.00048 0.00178 -0.00195 -0.00017 3.10103 D22 0.01219 0.00025 -0.00021 0.00010 -0.00011 0.01208 D23 -1.70331 -0.00010 -0.00454 -0.00069 -0.00523 -1.70854 D24 2.46977 -0.00011 -0.00526 0.00038 -0.00488 2.46489 D25 1.38721 0.00013 -0.00262 -0.00268 -0.00530 1.38191 D26 -0.72290 0.00012 -0.00334 -0.00160 -0.00495 -0.72784 D27 3.12819 0.00001 0.00260 -0.00120 0.00140 3.12959 D28 -1.05201 0.00000 0.00246 -0.00133 0.00113 -1.05088 D29 1.03645 0.00001 0.00249 -0.00114 0.00136 1.03781 D30 1.01958 -0.00000 0.00187 -0.00011 0.00176 1.02134 D31 3.12256 -0.00001 0.00172 -0.00024 0.00149 3.12405 D32 -1.07216 -0.00000 0.00176 -0.00005 0.00171 -1.07045 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017716 0.001800 NO RMS Displacement 0.005819 0.001200 NO Predicted change in Energy=-4.558666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112281 0.022036 -0.003720 2 6 0 -0.019424 0.185546 1.488565 3 6 0 1.131912 0.111765 2.173990 4 6 0 2.416254 -0.165741 1.526978 5 6 0 2.509532 -0.543718 0.242742 6 6 0 1.319298 -0.748723 -0.653732 7 1 0 1.080474 -1.823864 -0.683857 8 6 0 1.558924 -0.255081 -2.081709 9 1 0 0.682045 -0.426946 -2.716331 10 1 0 1.782649 0.818021 -2.094046 11 1 0 2.408104 -0.776506 -2.542536 12 1 0 3.487728 -0.766110 -0.185455 13 1 0 3.317213 -0.072533 2.129763 14 1 0 1.132264 0.277293 3.249336 15 1 0 -0.946188 0.422196 2.012764 16 6 0 -1.353269 -0.758907 -0.439939 17 1 0 -1.403480 -0.852587 -1.530768 18 1 0 -1.353165 -1.768000 -0.011577 19 1 0 -2.272062 -0.257677 -0.108349 20 1 0 -0.138831 1.021019 -0.467605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504085 0.000000 3 C 2.509679 1.341949 0.000000 4 C 2.961720 2.461180 1.464640 0.000000 5 C 2.693459 2.911962 2.461141 1.341950 0.000000 6 C 1.751000 2.693412 2.961683 2.509717 1.504111 7 H 2.300564 3.157044 3.452043 3.069442 2.130626 8 C 2.681000 3.928384 4.292773 3.710205 2.527853 9 H 2.861956 4.306780 4.940428 4.591446 3.479864 10 H 2.931521 4.059876 4.374745 3.805399 2.800584 11 H 3.665460 4.802938 4.966217 4.115100 2.796829 12 H 3.689751 4.001014 3.447828 2.107351 1.090724 13 H 4.040064 3.407475 2.193505 1.088009 2.105995 14 H 3.492337 2.105972 1.088010 2.193495 3.407423 15 H 2.218498 1.090723 2.107335 3.447850 4.000995 16 C 1.529775 2.527896 3.710367 4.293007 3.928561 17 H 2.182668 3.479900 4.591669 4.940844 4.307250 18 H 2.178092 2.801006 3.806026 4.375261 4.060046 19 H 2.180331 2.796598 4.114924 4.966191 4.802991 20 H 1.101754 2.130464 3.069130 3.451843 3.157027 6 7 8 9 10 6 C 0.000000 7 H 1.101759 0.000000 8 C 1.529779 2.154991 0.000000 9 H 2.182647 2.498214 1.095992 0.000000 10 H 2.178047 3.075913 1.096245 1.774404 0.000000 11 H 2.180333 2.512816 1.097884 1.769654 1.770551 12 H 2.218485 2.676214 2.752674 3.793708 3.009898 13 H 3.492383 3.998328 4.567428 5.527598 4.581325 14 H 4.040003 4.459546 5.374523 6.023938 5.409909 15 H 3.689671 4.052642 4.847577 5.073117 4.946627 16 C 2.681124 2.667721 3.380846 3.071589 3.880304 17 H 2.862429 2.798333 3.071871 2.436420 3.641378 18 H 2.931441 2.525407 3.880031 3.640906 4.567003 19 H 3.665574 3.744816 4.309364 3.944232 4.641207 20 H 2.300602 3.102713 2.667609 2.797714 2.525589 11 12 13 14 15 11 H 0.000000 12 H 2.592591 0.000000 13 H 4.811698 2.422882 0.000000 14 H 6.023623 4.293563 2.479883 0.000000 15 H 5.782639 5.089582 4.293604 2.422823 0.000000 16 C 4.309194 4.847687 5.374745 4.567530 2.752538 17 H 3.944317 5.073585 6.024360 5.527750 3.793521 18 H 4.640685 4.946541 5.410395 4.581936 3.010074 19 H 5.300792 5.782701 6.023572 4.811411 2.592159 20 H 3.744771 4.052822 4.459419 3.998057 2.676312 16 17 18 19 20 16 C 0.000000 17 H 1.095995 0.000000 18 H 1.096249 1.774389 0.000000 19 H 1.097891 1.769640 1.770540 0.000000 20 H 2.154940 2.498010 3.075907 2.512928 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5346384 2.1405664 1.2554962 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4604164031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.51D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000122 0.000054 -0.000358 Rot= 1.000000 0.000010 0.000003 0.000010 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) = -312.035249280 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041881596 -0.022555232 -0.019008745 2 6 -0.000007124 -0.000015015 -0.000000561 3 6 0.000004703 0.000004469 0.000010919 4 6 -0.000004477 -0.000007499 0.000013014 5 6 -0.000004932 -0.000025821 -0.000019740 6 6 -0.041894620 0.022588779 0.019008725 7 1 0.000000460 0.000006198 0.000002263 8 6 0.000001230 -0.000006373 0.000010806 9 1 0.000002618 -0.000002201 -0.000000443 10 1 -0.000002385 -0.000000332 0.000001426 11 1 0.000005881 -0.000000366 -0.000002453 12 1 0.000005623 0.000005707 -0.000005071 13 1 0.000003506 0.000002168 -0.000002663 14 1 -0.000001063 0.000005630 0.000000675 15 1 -0.000004421 0.000003282 -0.000001473 16 6 0.000008669 -0.000001828 0.000001836 17 1 -0.000003306 0.000001970 0.000001334 18 1 0.000002395 0.000001008 0.000000155 19 1 -0.000002117 0.000002424 0.000003116 20 1 0.000007763 -0.000006968 -0.000013120 ------------------------------------------------------------------- Cartesian Forces: Max 0.041894620 RMS 0.009354932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049949727 RMS 0.005586668 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 5 out of 21 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= -4.46D-07 DEPred=-4.56D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.70D-02 DXMaxT set to 4.30D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00221 0.00357 0.00373 0.01165 0.01582 Eigenvalues --- 0.01849 0.01914 0.02386 0.02494 0.05038 Eigenvalues --- 0.05533 0.06918 0.06947 0.06969 0.06986 Eigenvalues --- 0.09810 0.11921 0.14714 0.14903 0.15648 Eigenvalues --- 0.15847 0.15985 0.16001 0.16029 0.16076 Eigenvalues --- 0.16154 0.16436 0.16662 0.20108 0.22022 Eigenvalues --- 0.25632 0.27475 0.29156 0.29379 0.30701 Eigenvalues --- 0.32389 0.33174 0.33324 0.34036 0.34054 Eigenvalues --- 0.34150 0.34282 0.34340 0.34500 0.34972 Eigenvalues --- 0.34993 0.35079 0.35187 0.38213 0.51707 Eigenvalues --- 0.57182 0.97101 1.525551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.61691329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01626 0.12215 -0.13842 Iteration 1 RMS(Cart)= 0.00093596 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84231 0.00047 0.00002 -0.00004 -0.00001 2.84229 R2 3.30891 -0.04995 0.00000 0.00000 -0.00000 3.30891 R3 2.89086 -0.00001 0.00000 -0.00001 -0.00001 2.89085 R4 2.08201 -0.00000 -0.00000 -0.00001 -0.00001 2.08201 R5 2.53592 -0.00069 0.00001 -0.00000 0.00001 2.53593 R6 2.06117 0.00000 -0.00001 0.00001 0.00001 2.06118 R7 2.76777 -0.00123 -0.00007 0.00008 0.00001 2.76778 R8 2.05604 0.00000 -0.00000 0.00001 0.00000 2.05605 R9 2.53592 -0.00067 0.00004 -0.00001 0.00002 2.53594 R10 2.05604 0.00000 -0.00000 0.00000 0.00000 2.05604 R11 2.84236 0.00046 0.00004 -0.00008 -0.00004 2.84232 R12 2.06117 0.00001 -0.00001 0.00003 0.00001 2.06118 R13 2.08202 -0.00001 0.00001 -0.00002 -0.00001 2.08201 R14 2.89086 -0.00001 0.00002 -0.00003 -0.00001 2.89086 R15 2.07113 -0.00000 0.00002 -0.00001 0.00001 2.07114 R16 2.07160 -0.00000 0.00000 -0.00001 -0.00000 2.07160 R17 2.07470 0.00001 0.00000 0.00001 0.00001 2.07471 R18 2.07113 -0.00000 0.00002 -0.00001 0.00001 2.07114 R19 2.07161 -0.00000 0.00000 -0.00001 -0.00001 2.07161 R20 2.07471 0.00000 0.00001 -0.00000 0.00001 2.07472 A1 1.96979 -0.00002 0.00003 -0.00006 -0.00002 1.96977 A2 1.89722 0.00002 -0.00004 0.00008 0.00005 1.89727 A3 1.89998 0.00000 -0.00005 -0.00000 -0.00006 1.89992 A4 2.15766 -0.00217 -0.00002 0.00007 0.00006 2.15772 A5 2.03528 0.00109 0.00003 -0.00009 -0.00007 2.03521 A6 2.08914 0.00108 -0.00001 0.00001 0.00000 2.08914 A7 2.13782 -0.00392 0.00007 -0.00004 0.00003 2.13785 A8 2.09063 0.00197 -0.00004 0.00002 -0.00002 2.09061 A9 2.05461 0.00196 -0.00003 0.00002 -0.00000 2.05460 A10 2.13776 -0.00391 0.00009 -0.00003 0.00006 2.13783 A11 2.05462 0.00195 -0.00005 0.00004 -0.00002 2.05460 A12 2.09067 0.00196 -0.00004 -0.00000 -0.00004 2.09062 A13 2.15768 -0.00215 0.00002 0.00004 0.00006 2.15774 A14 2.08916 0.00107 -0.00004 0.00002 -0.00001 2.08915 A15 2.03522 0.00109 0.00003 -0.00006 -0.00003 2.03519 A16 1.89740 0.00000 0.00000 -0.00011 -0.00010 1.89730 A17 1.96971 -0.00002 0.00015 -0.00012 0.00003 1.96974 A18 1.90004 0.00000 0.00000 -0.00007 -0.00007 1.89997 A19 1.94398 0.00000 -0.00001 -0.00003 -0.00004 1.94394 A20 1.93729 -0.00000 0.00002 -0.00003 -0.00001 1.93729 A21 1.93875 0.00000 0.00005 -0.00002 0.00002 1.93878 A22 1.88627 0.00000 -0.00003 0.00002 -0.00000 1.88627 A23 1.87687 -0.00000 -0.00001 0.00002 0.00001 1.87688 A24 1.87794 0.00000 -0.00003 0.00004 0.00001 1.87795 A25 1.94401 0.00000 -0.00007 0.00004 -0.00003 1.94398 A26 1.93736 -0.00000 0.00001 -0.00003 -0.00003 1.93733 A27 1.93875 -0.00000 0.00009 -0.00007 0.00002 1.93876 A28 1.88624 0.00000 -0.00003 0.00004 0.00001 1.88625 A29 1.87683 -0.00000 0.00000 0.00001 0.00002 1.87685 A30 1.87791 0.00000 -0.00000 0.00002 0.00002 1.87792 D1 2.46540 -0.00010 -0.00068 -0.00014 -0.00082 2.46459 D2 -0.72707 0.00010 -0.00068 -0.00027 -0.00096 -0.72803 D3 -1.70818 -0.00010 -0.00075 -0.00012 -0.00087 -1.70905 D4 1.38253 0.00010 -0.00075 -0.00025 -0.00101 1.38152 D5 3.12889 0.00000 -0.00018 -0.00004 -0.00021 3.12868 D6 -1.05156 0.00000 -0.00025 0.00001 -0.00023 -1.05179 D7 1.03713 0.00000 -0.00019 -0.00003 -0.00022 1.03691 D8 1.02086 -0.00001 -0.00011 -0.00010 -0.00022 1.02064 D9 3.12360 -0.00000 -0.00019 -0.00005 -0.00024 3.12336 D10 -1.07090 -0.00001 -0.00013 -0.00010 -0.00023 -1.07113 D11 -0.02290 0.00024 0.00003 -0.00010 -0.00008 -0.02298 D12 3.10117 0.00042 0.00005 -0.00021 -0.00016 3.10101 D13 -3.11212 0.00004 0.00003 0.00004 0.00007 -3.11205 D14 0.01195 0.00021 0.00006 -0.00007 -0.00001 0.01194 D15 -0.16243 0.00060 0.00045 0.00018 0.00063 -0.16180 D16 2.99680 0.00042 0.00031 0.00012 0.00043 2.99723 D17 2.99634 0.00043 0.00043 0.00028 0.00071 2.99705 D18 -0.12762 0.00025 0.00028 0.00023 0.00051 -0.12710 D19 -0.02258 0.00025 0.00011 -0.00009 0.00003 -0.02255 D20 -3.11153 0.00004 -0.00018 -0.00010 -0.00028 -3.11181 D21 3.10103 0.00043 0.00026 -0.00003 0.00023 3.10126 D22 0.01208 0.00021 -0.00003 -0.00005 -0.00008 0.01200 D23 -1.70854 -0.00010 -0.00075 -0.00017 -0.00092 -1.70947 D24 2.46489 -0.00010 -0.00086 0.00007 -0.00079 2.46410 D25 1.38191 0.00011 -0.00047 -0.00015 -0.00062 1.38129 D26 -0.72784 0.00011 -0.00057 0.00009 -0.00048 -0.72833 D27 3.12959 -0.00001 0.00041 -0.00090 -0.00050 3.12909 D28 -1.05088 -0.00001 0.00038 -0.00091 -0.00053 -1.05141 D29 1.03781 -0.00001 0.00039 -0.00089 -0.00050 1.03730 D30 1.02134 0.00000 0.00030 -0.00064 -0.00034 1.02100 D31 3.12405 0.00000 0.00028 -0.00065 -0.00037 3.12368 D32 -1.07045 0.00000 0.00029 -0.00063 -0.00035 -1.07079 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002957 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-3.183235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112422 0.021937 -0.003862 2 6 0 -0.019404 0.186209 1.488321 3 6 0 1.131894 0.112213 2.173798 4 6 0 2.416107 -0.166404 1.526995 5 6 0 2.509348 -0.544555 0.242794 6 6 0 1.319206 -0.748644 -0.653977 7 1 0 1.080182 -1.823714 -0.684775 8 6 0 1.559202 -0.254318 -2.081653 9 1 0 0.682507 -0.426011 -2.716586 10 1 0 1.782773 0.818821 -2.093425 11 1 0 2.408585 -0.775414 -2.542486 12 1 0 3.487491 -0.767515 -0.185243 13 1 0 3.317060 -0.073714 2.129874 14 1 0 1.132321 0.278482 3.249031 15 1 0 -0.946031 0.423761 2.012361 16 6 0 -1.353254 -0.759580 -0.439486 17 1 0 -1.403697 -0.853626 -1.530279 18 1 0 -1.352646 -1.768529 -0.010793 19 1 0 -2.272144 -0.258575 -0.107816 20 1 0 -0.139381 1.020659 -0.468279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504078 0.000000 3 C 2.509716 1.341954 0.000000 4 C 2.961833 2.461208 1.464645 0.000000 5 C 2.693590 2.912034 2.461199 1.341963 0.000000 6 C 1.751000 2.693561 2.961836 2.509748 1.504091 7 H 2.300516 3.157725 3.452814 3.069739 2.130527 8 C 2.681018 3.928202 4.292528 3.710034 2.527858 9 H 2.862069 4.306825 4.940394 4.591377 3.479846 10 H 2.931392 4.059180 4.374029 3.805158 2.800825 11 H 3.665494 4.802838 4.966000 4.114805 2.796646 12 H 3.689920 4.001090 3.447874 2.107358 1.090729 13 H 4.040213 3.407512 2.193501 1.088012 2.105982 14 H 3.492350 2.105963 1.088012 2.193499 3.407500 15 H 2.218451 1.090727 2.107344 3.447876 4.001081 16 C 1.529772 2.527868 3.710153 4.292667 3.928287 17 H 2.182648 3.479867 4.591542 4.940658 4.307115 18 H 2.178066 2.801050 3.805597 4.374368 4.059238 19 H 2.180342 2.796484 4.114696 4.965964 4.802851 20 H 1.101751 2.130490 3.069526 3.452645 3.157735 6 7 8 9 10 6 C 0.000000 7 H 1.101751 0.000000 8 C 1.529775 2.154932 0.000000 9 H 2.182620 2.497994 1.095998 0.000000 10 H 2.178038 3.075861 1.096243 1.774407 0.000000 11 H 2.180350 2.512902 1.097889 1.769671 1.770560 12 H 2.218452 2.675860 2.752824 3.793713 3.010596 13 H 3.492389 3.998545 4.567235 5.527491 4.581147 14 H 4.040221 4.460580 5.374224 6.023888 5.408963 15 H 3.689877 4.053544 4.847363 5.073183 4.945697 16 C 2.681076 2.667238 3.381479 3.072584 3.880918 17 H 2.862364 2.797429 3.072776 2.437710 3.642499 18 H 2.931321 2.525064 3.880741 3.642186 4.567558 19 H 3.665549 3.744413 4.309903 3.945083 4.641742 20 H 2.300520 3.102364 2.667157 2.797006 2.525176 11 12 13 14 15 11 H 0.000000 12 H 2.592430 0.000000 13 H 4.811305 2.422844 0.000000 14 H 6.023388 4.293620 2.479846 0.000000 15 H 5.782568 5.089668 4.293627 2.422809 0.000000 16 C 4.309790 4.847424 5.374370 4.567364 2.752759 17 H 3.945146 5.073486 6.024162 5.527645 3.793609 18 H 4.641400 4.945643 5.409344 4.581677 3.010751 19 H 5.301317 5.782596 6.023340 4.811156 2.592162 20 H 3.744375 4.053626 4.460385 3.998305 2.675919 16 17 18 19 20 16 C 0.000000 17 H 1.096001 0.000000 18 H 1.096246 1.774399 0.000000 19 H 1.097894 1.769657 1.770551 0.000000 20 H 2.154894 2.497856 3.075854 2.512976 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5341802 2.1406621 1.2556049 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.4585031993 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.50D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000025 -0.000001 -0.000043 Rot= 1.000000 -0.000003 0.000002 0.000014 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) = -312.035249312 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041880702 -0.022542417 -0.019018241 2 6 0.000005231 0.000000692 -0.000004343 3 6 0.000000906 0.000001062 0.000003755 4 6 -0.000000198 -0.000001582 -0.000000007 5 6 -0.000004283 0.000002362 -0.000004621 6 6 -0.041888379 0.022548362 0.019018925 7 1 -0.000000411 0.000001080 -0.000001183 8 6 -0.000001370 -0.000001115 0.000008302 9 1 0.000003139 -0.000000354 0.000000669 10 1 0.000000476 0.000000271 0.000000019 11 1 0.000002467 -0.000000461 -0.000001008 12 1 0.000001771 -0.000000167 -0.000001983 13 1 0.000000910 -0.000001455 -0.000001041 14 1 -0.000000722 -0.000002031 0.000000157 15 1 -0.000002610 -0.000000316 -0.000000941 16 6 0.000005184 -0.000004020 -0.000001511 17 1 -0.000003096 0.000000663 0.000002236 18 1 -0.000001207 -0.000000209 0.000000071 19 1 -0.000000831 0.000001286 0.000001762 20 1 0.000002322 -0.000001653 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.041888379 RMS 0.009352925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049941172 RMS 0.005585678 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.16D-08 DEPred=-3.18D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 2.91D-03 DXMaxT set to 4.30D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00214 0.00345 0.00372 0.01155 0.01598 Eigenvalues --- 0.01905 0.01938 0.02382 0.02580 0.05029 Eigenvalues --- 0.05599 0.06920 0.06942 0.06970 0.06984 Eigenvalues --- 0.09874 0.11919 0.14676 0.14890 0.15601 Eigenvalues --- 0.15846 0.15977 0.16002 0.16034 0.16075 Eigenvalues --- 0.16140 0.16443 0.16649 0.20140 0.22024 Eigenvalues --- 0.26140 0.27555 0.29086 0.29451 0.30694 Eigenvalues --- 0.32162 0.33184 0.33308 0.34036 0.34056 Eigenvalues --- 0.34148 0.34254 0.34330 0.34485 0.34960 Eigenvalues --- 0.34993 0.35077 0.35134 0.38481 0.51737 Eigenvalues --- 0.57616 0.94418 1.528951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.56117563D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24950 -0.24081 0.00416 -0.01285 Iteration 1 RMS(Cart)= 0.00037163 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84229 0.00047 -0.00000 -0.00000 -0.00001 2.84229 R2 3.30891 -0.04994 -0.00000 0.00000 -0.00000 3.30891 R3 2.89085 0.00000 0.00000 0.00001 0.00001 2.89086 R4 2.08201 -0.00000 -0.00000 -0.00001 -0.00001 2.08200 R5 2.53593 -0.00069 0.00000 -0.00000 0.00000 2.53593 R6 2.06118 0.00000 0.00000 0.00000 0.00001 2.06118 R7 2.76778 -0.00124 -0.00000 0.00000 -0.00000 2.76778 R8 2.05605 -0.00000 0.00000 -0.00000 -0.00000 2.05604 R9 2.53594 -0.00069 0.00001 -0.00001 -0.00000 2.53594 R10 2.05604 0.00000 0.00000 -0.00000 0.00000 2.05604 R11 2.84232 0.00047 -0.00001 -0.00001 -0.00002 2.84230 R12 2.06118 0.00000 0.00000 0.00001 0.00001 2.06119 R13 2.08201 -0.00000 -0.00000 -0.00000 -0.00000 2.08200 R14 2.89086 -0.00001 0.00000 -0.00002 -0.00002 2.89084 R15 2.07114 -0.00000 0.00001 -0.00001 -0.00000 2.07113 R16 2.07160 0.00000 -0.00000 -0.00000 -0.00000 2.07160 R17 2.07471 0.00000 0.00000 0.00000 0.00001 2.07472 R18 2.07114 -0.00000 0.00000 -0.00001 -0.00000 2.07114 R19 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07160 R20 2.07472 0.00000 0.00000 0.00000 0.00000 2.07472 A1 1.96977 -0.00001 -0.00000 -0.00003 -0.00003 1.96974 A2 1.89727 0.00000 0.00001 0.00001 0.00001 1.89728 A3 1.89992 0.00000 -0.00002 0.00002 -0.00000 1.89992 A4 2.15772 -0.00216 0.00002 0.00003 0.00005 2.15777 A5 2.03521 0.00108 -0.00002 -0.00003 -0.00005 2.03516 A6 2.08914 0.00108 -0.00000 0.00001 0.00000 2.08915 A7 2.13785 -0.00392 0.00002 -0.00001 0.00000 2.13786 A8 2.09061 0.00197 -0.00001 0.00000 -0.00001 2.09060 A9 2.05460 0.00196 -0.00000 0.00001 0.00000 2.05460 A10 2.13783 -0.00392 0.00003 -0.00002 0.00001 2.13784 A11 2.05460 0.00195 -0.00001 0.00002 0.00000 2.05461 A12 2.09062 0.00196 -0.00002 0.00000 -0.00001 2.09061 A13 2.15774 -0.00216 0.00002 0.00001 0.00003 2.15776 A14 2.08915 0.00108 -0.00001 0.00001 -0.00000 2.08915 A15 2.03519 0.00109 -0.00001 -0.00002 -0.00003 2.03516 A16 1.89730 0.00001 -0.00003 0.00002 -0.00001 1.89729 A17 1.96974 -0.00002 0.00002 -0.00007 -0.00004 1.96970 A18 1.89997 0.00000 -0.00002 -0.00001 -0.00002 1.89994 A19 1.94394 0.00000 -0.00001 0.00001 -0.00000 1.94394 A20 1.93729 0.00000 0.00000 0.00000 0.00000 1.93729 A21 1.93878 -0.00000 0.00001 -0.00002 -0.00000 1.93877 A22 1.88627 0.00000 -0.00000 0.00001 0.00001 1.88628 A23 1.87688 -0.00000 0.00000 -0.00000 0.00000 1.87688 A24 1.87795 -0.00000 0.00000 -0.00000 -0.00000 1.87794 A25 1.94398 0.00000 -0.00002 0.00003 0.00001 1.94399 A26 1.93733 0.00000 -0.00001 0.00001 0.00000 1.93733 A27 1.93876 -0.00000 0.00001 -0.00003 -0.00001 1.93875 A28 1.88625 -0.00000 0.00000 0.00001 0.00001 1.88626 A29 1.87685 -0.00000 0.00000 -0.00001 -0.00000 1.87685 A30 1.87792 -0.00000 0.00000 -0.00001 -0.00000 1.87792 D1 2.46459 -0.00010 -0.00031 -0.00011 -0.00041 2.46417 D2 -0.72803 0.00010 -0.00034 0.00003 -0.00030 -0.72833 D3 -1.70905 -0.00010 -0.00033 -0.00010 -0.00043 -1.70948 D4 1.38152 0.00010 -0.00036 0.00004 -0.00032 1.38120 D5 3.12868 -0.00000 -0.00006 -0.00006 -0.00012 3.12856 D6 -1.05179 0.00000 -0.00007 -0.00003 -0.00010 -1.05190 D7 1.03691 -0.00000 -0.00006 -0.00005 -0.00012 1.03679 D8 1.02064 -0.00000 -0.00005 -0.00006 -0.00011 1.02053 D9 3.12336 0.00000 -0.00007 -0.00003 -0.00010 3.12326 D10 -1.07113 -0.00000 -0.00006 -0.00006 -0.00011 -1.07124 D11 -0.02298 0.00023 -0.00001 0.00010 0.00009 -0.02289 D12 3.10101 0.00040 -0.00003 0.00014 0.00011 3.10113 D13 -3.11205 0.00003 0.00002 -0.00005 -0.00003 -3.11208 D14 0.01194 0.00020 0.00000 -0.00000 0.00000 0.01194 D15 -0.16180 0.00057 0.00022 -0.00003 0.00019 -0.16161 D16 2.99723 0.00041 0.00016 -0.00000 0.00016 2.99739 D17 2.99705 0.00040 0.00024 -0.00007 0.00017 2.99722 D18 -0.12710 0.00024 0.00018 -0.00005 0.00013 -0.12697 D19 -0.02255 0.00023 0.00002 -0.00007 -0.00005 -0.02260 D20 -3.11181 0.00003 -0.00009 0.00004 -0.00005 -3.11186 D21 3.10126 0.00040 0.00008 -0.00009 -0.00001 3.10125 D22 0.01200 0.00020 -0.00002 0.00001 -0.00002 0.01198 D23 -1.70947 -0.00010 -0.00034 0.00004 -0.00030 -1.70976 D24 2.46410 -0.00009 -0.00031 0.00008 -0.00023 2.46387 D25 1.38129 0.00010 -0.00024 -0.00006 -0.00029 1.38099 D26 -0.72833 0.00010 -0.00021 -0.00002 -0.00023 -0.72856 D27 3.12909 -0.00000 -0.00008 -0.00004 -0.00012 3.12898 D28 -1.05141 -0.00000 -0.00009 -0.00002 -0.00011 -1.05152 D29 1.03730 -0.00000 -0.00008 -0.00003 -0.00011 1.03719 D30 1.02100 0.00000 -0.00004 -0.00002 -0.00006 1.02094 D31 3.12368 0.00000 -0.00006 0.00001 -0.00005 3.12363 D32 -1.07079 0.00000 -0.00005 -0.00001 -0.00006 -1.07085 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.260024D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.751 -DE/DX = -0.0499 ! ! R3 R(1,16) 1.5298 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.342 -DE/DX = -0.0007 ! ! R6 R(2,15) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4646 -DE/DX = -0.0012 ! ! R8 R(3,14) 1.088 -DE/DX = 0.0 ! ! R9 R(4,5) 1.342 -DE/DX = -0.0007 ! ! R10 R(4,13) 1.088 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5041 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5298 -DE/DX = 0.0 ! ! R15 R(8,9) 1.096 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0979 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.8594 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.7053 -DE/DX = 0.0 ! ! A3 A(16,1,20) 108.8574 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6282 -DE/DX = -0.0022 ! ! A5 A(1,2,15) 116.6089 -DE/DX = 0.0011 ! ! A6 A(3,2,15) 119.6991 -DE/DX = 0.0011 ! ! A7 A(2,3,4) 122.4898 -DE/DX = -0.0039 ! ! A8 A(2,3,14) 119.7829 -DE/DX = 0.002 ! ! A9 A(4,3,14) 117.72 -DE/DX = 0.002 ! ! A10 A(3,4,5) 122.4884 -DE/DX = -0.0039 ! ! A11 A(3,4,13) 117.7202 -DE/DX = 0.002 ! ! A12 A(5,4,13) 119.7839 -DE/DX = 0.002 ! ! A13 A(4,5,6) 123.6292 -DE/DX = -0.0022 ! ! A14 A(4,5,12) 119.6995 -DE/DX = 0.0011 ! ! A15 A(6,5,12) 116.6079 -DE/DX = 0.0011 ! ! A16 A(5,6,7) 108.7073 -DE/DX = 0.0 ! ! A17 A(5,6,8) 112.8578 -DE/DX = 0.0 ! ! A18 A(7,6,8) 108.8601 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.3794 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.9985 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.0837 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.0753 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5373 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.5984 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.3817 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.0008 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.083 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0742 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5356 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.5971 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 141.2103 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -41.7128 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -97.9215 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 79.1554 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 179.2601 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.2634 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.4104 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 58.4786 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 178.9551 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -61.3711 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -1.3164 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 177.675 -DE/DX = 0.0004 ! ! D13 D(15,2,3,4) -178.3075 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.6839 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -9.2704 -DE/DX = 0.0006 ! ! D16 D(2,3,4,13) 171.7286 -DE/DX = 0.0004 ! ! D17 D(14,3,4,5) 171.7185 -DE/DX = 0.0004 ! ! D18 D(14,3,4,13) -7.2825 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) -1.2919 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -178.2936 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 177.6892 -DE/DX = 0.0004 ! ! D22 D(13,4,5,12) 0.6874 -DE/DX = 0.0002 ! ! D23 D(4,5,6,7) -97.9453 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 141.1828 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 79.1419 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -41.7301 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) 179.2839 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -60.2413 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 59.433 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 58.499 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.9738 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -61.3518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02593743 RMS(Int)= 0.00165258 Iteration 2 RMS(Cart)= 0.00011376 RMS(Int)= 0.00165177 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00165177 Iteration 1 RMS(Cart)= 0.00064853 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00004180 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138378 0.025849 0.001655 2 6 0 -0.028274 0.185230 1.492741 3 6 0 1.128731 0.110169 2.169806 4 6 0 2.414342 -0.165810 1.521844 5 6 0 2.517814 -0.543610 0.237596 6 6 0 1.338750 -0.754326 -0.671411 7 1 0 1.106147 -1.830728 -0.704689 8 6 0 1.591117 -0.258682 -2.096485 9 1 0 0.722230 -0.435391 -2.740705 10 1 0 1.808685 0.815712 -2.105970 11 1 0 2.448320 -0.774944 -2.548196 12 1 0 3.500665 -0.762053 -0.181911 13 1 0 3.313068 -0.070976 2.127705 14 1 0 1.133106 0.274697 3.245297 15 1 0 -0.949985 0.421047 2.026157 16 6 0 -1.383815 -0.754850 -0.422153 17 1 0 -1.446894 -0.845267 -1.512594 18 1 0 -1.377751 -1.765225 0.003122 19 1 0 -2.299025 -0.255425 -0.078144 20 1 0 -0.171155 1.026065 -0.459150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503616 0.000000 3 C 2.512679 1.342651 0.000000 4 C 2.977262 2.467884 1.465884 0.000000 5 C 2.726777 2.930728 2.467877 1.342659 0.000000 6 C 1.801000 2.726733 2.977243 2.512691 1.503624 7 H 2.344066 3.190564 3.468474 3.072585 2.130112 8 C 2.733917 3.962578 4.307098 3.711957 2.527426 9 H 2.911001 4.344017 4.957418 4.594044 3.479383 10 H 2.976075 4.089334 4.386615 3.806736 2.800522 11 H 3.719411 4.835765 4.978382 4.115510 2.796244 12 H 3.727884 4.019355 3.452161 2.106747 1.090733 13 H 4.054867 3.410776 2.192240 1.088012 2.104359 14 H 3.492823 2.104344 1.088012 2.192237 3.410764 15 H 2.216640 1.090731 2.106737 3.452163 4.019347 16 C 1.529777 2.527461 3.712061 4.307214 3.962651 17 H 2.182661 3.479432 4.594211 4.957683 4.344315 18 H 2.178072 2.800773 3.807108 4.386869 4.089346 19 H 2.180339 2.796098 4.115392 4.978335 4.835771 20 H 1.101748 2.130093 3.072455 3.468386 3.190594 6 7 8 9 10 6 C 0.000000 7 H 1.101749 0.000000 8 C 1.529767 2.154905 0.000000 9 H 2.182612 2.497942 1.095997 0.000000 10 H 2.178031 3.075840 1.096243 1.774410 0.000000 11 H 2.180342 2.512892 1.097892 1.769673 1.770560 12 H 2.216652 2.673776 2.750518 3.791284 3.009010 13 H 3.492843 3.998711 4.565537 5.526903 4.579672 14 H 4.054847 4.476152 5.387848 6.041959 5.420809 15 H 3.727825 4.093371 4.890338 5.123744 4.984024 16 C 2.733952 2.727133 3.449607 3.148518 3.936237 17 H 2.911301 2.853395 3.148733 2.526134 3.702667 18 H 2.975952 2.583610 3.936013 3.702292 4.611170 19 H 3.719446 3.803858 4.382569 4.031079 4.704540 20 H 2.344070 3.138958 2.727094 2.852978 2.583802 11 12 13 14 15 11 H 0.000000 12 H 2.589768 0.000000 13 H 4.807017 2.418079 0.000000 14 H 6.032918 4.292545 2.474012 0.000000 15 H 5.822678 5.107208 4.292554 2.418055 0.000000 16 C 4.382434 4.890390 5.387966 4.565638 2.750484 17 H 4.031143 5.124059 6.042231 5.527047 3.791204 18 H 4.704116 4.983928 5.421081 4.580108 3.009225 19 H 5.376648 5.822701 6.032859 4.806851 2.589518 20 H 3.803866 4.093469 4.476062 3.998572 2.673831 16 17 18 19 20 16 C 0.000000 17 H 1.096001 0.000000 18 H 1.096245 1.774402 0.000000 19 H 1.097896 1.769657 1.770550 0.000000 20 H 2.154895 2.497827 3.075853 2.513009 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4655159 2.1448134 1.2398012 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.8296700639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.84D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001455 -0.000002 -0.003212 Rot= 1.000000 0.000082 0.000024 0.000154 Ang= 0.02 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) = -312.029973851 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044933502 -0.023144558 -0.020383747 2 6 0.001501307 -0.000328774 -0.000592145 3 6 0.000137028 -0.000129137 -0.000596889 4 6 -0.000579493 -0.000000310 -0.000227462 5 6 -0.001370328 0.000364536 0.000835057 6 6 -0.044791153 0.023191516 0.020659819 7 1 -0.001111261 0.000534225 0.000337359 8 6 -0.002001903 0.001191181 0.001072533 9 1 -0.000065167 -0.000023289 -0.000039475 10 1 0.000022332 -0.000001470 -0.000147607 11 1 0.000107449 -0.000184472 0.000267970 12 1 0.000147639 -0.000059224 -0.000048731 13 1 0.000010071 0.000029330 0.000084139 14 1 0.000067454 -0.000007624 0.000059209 15 1 -0.000129645 0.000064699 0.000081835 16 6 0.002147983 -0.001149882 -0.000797466 17 1 0.000003519 0.000007320 -0.000078796 18 1 -0.000131442 -0.000031478 -0.000060126 19 1 0.000136741 0.000254871 0.000185493 20 1 0.000965367 -0.000577461 -0.000610970 ------------------------------------------------------------------- Cartesian Forces: Max 0.044933502 RMS 0.009970034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058478656 RMS 0.006580859 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.00345 0.00372 0.01155 0.01598 Eigenvalues --- 0.01905 0.01938 0.02382 0.02580 0.05029 Eigenvalues --- 0.05599 0.06920 0.06942 0.06970 0.06984 Eigenvalues --- 0.09874 0.11919 0.14676 0.14890 0.15602 Eigenvalues --- 0.15846 0.15977 0.16002 0.16034 0.16075 Eigenvalues --- 0.16140 0.16443 0.16649 0.20139 0.22024 Eigenvalues --- 0.26140 0.27555 0.29085 0.29450 0.30694 Eigenvalues --- 0.32163 0.33184 0.33309 0.34036 0.34056 Eigenvalues --- 0.34148 0.34253 0.34330 0.34485 0.34960 Eigenvalues --- 0.34993 0.35077 0.35134 0.38481 0.51736 Eigenvalues --- 0.57606 0.94389 1.528951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16313158D-04 EMin= 2.14488074D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05632187 RMS(Int)= 0.00077429 Iteration 2 RMS(Cart)= 0.00145449 RMS(Int)= 0.00005180 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00005180 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84142 -0.00019 0.00000 -0.00493 -0.00491 2.83652 R2 3.40340 -0.05848 0.00000 0.00000 0.00000 3.40340 R3 2.89086 -0.00108 0.00000 -0.00297 -0.00297 2.88788 R4 2.08200 -0.00030 0.00000 -0.00200 -0.00200 2.08000 R5 2.53724 -0.00104 0.00000 -0.00105 -0.00108 2.53616 R6 2.06118 0.00016 0.00000 0.00098 0.00098 2.06217 R7 2.77012 -0.00182 0.00000 -0.00318 -0.00325 2.76687 R8 2.05604 0.00006 0.00000 0.00013 0.00013 2.05618 R9 2.53726 -0.00103 0.00000 -0.00110 -0.00113 2.53613 R10 2.05604 0.00006 0.00000 0.00016 0.00016 2.05621 R11 2.84144 -0.00019 0.00000 -0.00499 -0.00496 2.83647 R12 2.06119 0.00016 0.00000 0.00095 0.00095 2.06214 R13 2.08200 -0.00030 0.00000 -0.00187 -0.00187 2.08013 R14 2.89084 -0.00108 0.00000 -0.00346 -0.00346 2.88738 R15 2.07113 0.00008 0.00000 0.00036 0.00036 2.07149 R16 2.07160 0.00000 0.00000 -0.00031 -0.00031 2.07128 R17 2.07472 0.00006 0.00000 0.00085 0.00085 2.07557 R18 2.07114 0.00008 0.00000 0.00040 0.00040 2.07154 R19 2.07160 0.00001 0.00000 -0.00033 -0.00033 2.07128 R20 2.07472 0.00006 0.00000 0.00083 0.00083 2.07556 A1 1.96974 0.00271 0.00000 0.00678 0.00672 1.97645 A2 1.89728 -0.00034 0.00000 0.00862 0.00853 1.90580 A3 1.89992 0.00017 0.00000 0.00583 0.00573 1.90565 A4 2.16186 -0.00297 0.00000 0.00364 0.00351 2.16538 A5 2.03310 0.00146 0.00000 -0.00184 -0.00180 2.03130 A6 2.08710 0.00151 0.00000 -0.00139 -0.00134 2.08576 A7 2.14525 -0.00458 0.00000 0.00181 0.00160 2.14686 A8 2.08689 0.00235 0.00000 -0.00072 -0.00062 2.08626 A9 2.05092 0.00223 0.00000 -0.00105 -0.00095 2.04996 A10 2.14523 -0.00458 0.00000 0.00185 0.00164 2.14687 A11 2.05092 0.00223 0.00000 -0.00105 -0.00095 2.04997 A12 2.08690 0.00235 0.00000 -0.00077 -0.00067 2.08623 A13 2.16186 -0.00297 0.00000 0.00330 0.00318 2.16504 A14 2.08711 0.00150 0.00000 -0.00154 -0.00149 2.08561 A15 2.03310 0.00146 0.00000 -0.00148 -0.00143 2.03167 A16 1.89729 -0.00034 0.00000 0.00891 0.00882 1.90612 A17 1.96970 0.00270 0.00000 0.00671 0.00665 1.97634 A18 1.89994 0.00018 0.00000 0.00557 0.00547 1.90542 A19 1.94394 0.00004 0.00000 -0.00186 -0.00186 1.94208 A20 1.93729 0.00032 0.00000 0.00113 0.00113 1.93842 A21 1.93877 -0.00056 0.00000 0.00064 0.00064 1.93942 A22 1.88628 -0.00006 0.00000 0.00059 0.00060 1.88687 A23 1.87688 0.00018 0.00000 0.00010 0.00010 1.87698 A24 1.87794 0.00008 0.00000 -0.00060 -0.00060 1.87735 A25 1.94399 0.00004 0.00000 -0.00183 -0.00183 1.94216 A26 1.93733 0.00032 0.00000 0.00121 0.00121 1.93854 A27 1.93875 -0.00056 0.00000 0.00058 0.00058 1.93933 A28 1.88626 -0.00006 0.00000 0.00052 0.00052 1.88677 A29 1.87685 0.00019 0.00000 0.00007 0.00007 1.87692 A30 1.87792 0.00008 0.00000 -0.00054 -0.00054 1.87738 D1 2.46435 -0.00138 0.00000 -0.06509 -0.06512 2.39923 D2 -0.72851 -0.00145 0.00000 -0.05580 -0.05582 -0.78433 D3 -1.70930 0.00035 0.00000 -0.04737 -0.04735 -1.75665 D4 1.38103 0.00028 0.00000 -0.03808 -0.03805 1.34297 D5 3.12856 0.00062 0.00000 0.00957 0.00959 3.13814 D6 -1.05190 0.00079 0.00000 0.00981 0.00983 -1.04207 D7 1.03679 0.00074 0.00000 0.01032 0.01033 1.04712 D8 1.02053 -0.00083 0.00000 -0.00976 -0.00977 1.01076 D9 3.12326 -0.00066 0.00000 -0.00952 -0.00953 3.11373 D10 -1.07124 -0.00072 0.00000 -0.00901 -0.00903 -1.08027 D11 -0.02331 -0.00064 0.00000 0.00685 0.00686 -0.01645 D12 3.10040 -0.00054 0.00000 0.00895 0.00896 3.10936 D13 -3.11214 -0.00056 0.00000 -0.00270 -0.00270 -3.11484 D14 0.01157 -0.00046 0.00000 -0.00061 -0.00060 0.01097 D15 -0.16265 -0.00036 0.00000 0.02198 0.02200 -0.14065 D16 2.99665 -0.00045 0.00000 0.02018 0.02019 3.01684 D17 2.99648 -0.00045 0.00000 0.01992 0.01994 3.01642 D18 -0.12741 -0.00055 0.00000 0.01812 0.01813 -0.10928 D19 -0.02302 -0.00064 0.00000 0.00360 0.00361 -0.01941 D20 -3.11192 -0.00056 0.00000 -0.00273 -0.00273 -3.11465 D21 3.10052 -0.00054 0.00000 0.00543 0.00545 3.10597 D22 0.01161 -0.00046 0.00000 -0.00089 -0.00088 0.01073 D23 -1.70959 0.00036 0.00000 -0.04400 -0.04398 -1.75357 D24 2.46405 -0.00138 0.00000 -0.06155 -0.06159 2.40246 D25 1.38082 0.00028 0.00000 -0.03786 -0.03783 1.34298 D26 -0.72873 -0.00145 0.00000 -0.05542 -0.05544 -0.78417 D27 3.12898 0.00062 0.00000 0.01266 0.01267 -3.14154 D28 -1.05152 0.00079 0.00000 0.01292 0.01293 -1.03858 D29 1.03719 0.00073 0.00000 0.01334 0.01335 1.05054 D30 1.02094 -0.00083 0.00000 -0.00683 -0.00684 1.01410 D31 3.12363 -0.00066 0.00000 -0.00656 -0.00658 3.11706 D32 -1.07085 -0.00071 0.00000 -0.00614 -0.00616 -1.07700 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.169396 0.001800 NO RMS Displacement 0.056294 0.001200 NO Predicted change in Energy=-1.656425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141969 0.027473 -0.007684 2 6 0 -0.022811 0.232260 1.474518 3 6 0 1.129503 0.138723 2.156130 4 6 0 2.406083 -0.196607 1.522350 5 6 0 2.506116 -0.590433 0.243280 6 6 0 1.333540 -0.757465 -0.678762 7 1 0 1.075753 -1.825425 -0.747135 8 6 0 1.588412 -0.211882 -2.083027 9 1 0 0.713146 -0.350132 -2.728332 10 1 0 1.824067 0.858145 -2.053148 11 1 0 2.435057 -0.724562 -2.559165 12 1 0 3.484536 -0.850787 -0.163797 13 1 0 3.302771 -0.131917 2.135313 14 1 0 1.136421 0.331510 3.226974 15 1 0 -0.937393 0.510688 2.000681 16 6 0 -1.365018 -0.797659 -0.406072 17 1 0 -1.422446 -0.924298 -1.493430 18 1 0 -1.334884 -1.793128 0.051647 19 1 0 -2.294034 -0.310876 -0.080009 20 1 0 -0.189154 1.007854 -0.505818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501020 0.000000 3 C 2.512192 1.342078 0.000000 4 C 2.980568 2.466930 1.464165 0.000000 5 C 2.730778 2.930571 2.466927 1.342061 0.000000 6 C 1.801000 2.730542 2.980167 2.511932 1.500998 7 H 2.337278 3.221282 3.505670 3.094089 2.133557 8 C 2.712667 3.930577 4.278315 3.696967 2.529266 9 H 2.876757 4.306363 4.926490 4.577980 3.478931 10 H 2.956220 4.030771 4.326431 3.772987 2.799491 11 H 3.703603 4.819463 4.968273 4.115621 2.806552 12 H 3.734602 4.019770 3.450706 2.105731 1.091238 13 H 4.060058 3.410098 2.190153 1.088098 2.103494 14 H 3.491379 2.103514 1.088081 2.190135 3.410055 15 H 2.213532 1.091251 2.105844 3.450782 4.019786 16 C 1.528203 2.529599 3.696529 4.277999 3.930685 17 H 2.180122 3.479271 4.578401 4.927687 4.308274 18 H 2.177418 2.801481 3.772811 4.325122 4.029451 19 H 2.179701 2.805353 4.113766 4.967063 4.819140 20 H 1.100687 2.133295 3.095192 3.507057 3.221824 6 7 8 9 10 6 C 0.000000 7 H 1.100758 0.000000 8 C 1.527934 2.156606 0.000000 9 H 2.179805 2.496621 1.096185 0.000000 10 H 2.177096 3.076880 1.096077 1.774811 0.000000 11 H 2.179527 2.518542 1.098342 1.770252 1.770402 12 H 2.213748 2.663163 2.772531 3.808950 3.040929 13 H 3.491159 4.016975 4.554099 5.514419 4.550823 14 H 4.059494 4.522123 5.356835 6.009115 5.350690 15 H 3.734268 4.130457 4.855767 5.082209 4.917307 16 C 2.712599 2.670205 3.446457 3.148323 3.952823 17 H 2.878711 2.758620 3.149671 2.532864 3.745695 18 H 2.954079 2.539738 3.950042 3.742318 4.630159 19 H 3.703680 3.754249 4.369814 4.007279 4.713666 20 H 2.337704 3.112185 2.671158 2.756418 2.543561 11 12 13 14 15 11 H 0.000000 12 H 2.618229 0.000000 13 H 4.810642 2.415723 0.000000 14 H 6.023383 4.290548 2.469729 0.000000 15 H 5.804433 5.108036 4.290694 2.415906 0.000000 16 C 4.368263 4.855893 5.356314 4.553157 2.772561 17 H 4.006995 5.084466 6.010268 5.514261 3.808316 18 H 4.708569 4.915407 5.348750 4.550180 3.043731 19 H 5.355526 5.804343 6.021952 4.807995 2.616240 20 H 3.755527 4.131286 4.524178 4.018498 2.662625 16 17 18 19 20 16 C 0.000000 17 H 1.096214 0.000000 18 H 1.096072 1.774766 0.000000 19 H 1.098338 1.770230 1.770416 0.000000 20 H 2.156961 2.495916 3.077168 2.520095 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4687126 2.1470327 1.2544897 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.3456587212 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000310 0.001776 -0.002741 Rot= 1.000000 0.000353 0.000101 0.000588 Ang= 0.08 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 Symmetry not 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) = -312.030138014 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046423927 -0.025021767 -0.021022405 2 6 -0.000165151 -0.000002910 0.000042708 3 6 -0.000070442 -0.000006582 0.000063629 4 6 0.000108354 -0.000004041 0.000016606 5 6 0.000059323 -0.000242041 -0.000017293 6 6 -0.046410714 0.025047538 0.021043833 7 1 -0.000097871 0.000064821 0.000076432 8 6 0.000058821 0.000018478 -0.000155265 9 1 -0.000025895 -0.000010153 -0.000008369 10 1 -0.000023583 0.000004165 0.000007437 11 1 -0.000008601 0.000011480 0.000003302 12 1 0.000002770 0.000021601 0.000023233 13 1 -0.000000594 0.000024841 0.000000475 14 1 0.000012822 0.000061009 -0.000001009 15 1 0.000046935 0.000020121 0.000041265 16 6 -0.000079885 0.000047184 -0.000000276 17 1 0.000031555 0.000010493 -0.000011915 18 1 0.000025387 0.000009705 0.000014102 19 1 0.000005992 -0.000007385 -0.000010551 20 1 0.000106849 -0.000046558 -0.000105937 ------------------------------------------------------------------- Cartesian Forces: Max 0.046423927 RMS 0.010366288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055386858 RMS 0.006194729 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-04 DEPred=-1.66D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 7.2315D-01 4.7175D-01 Trust test= 9.91D-01 RLast= 1.57D-01 DXMaxT set to 4.72D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00346 0.00370 0.01154 0.01600 Eigenvalues --- 0.01904 0.01937 0.02383 0.02579 0.05017 Eigenvalues --- 0.05431 0.06919 0.06946 0.06974 0.06981 Eigenvalues --- 0.09925 0.12010 0.14711 0.14879 0.15591 Eigenvalues --- 0.15846 0.15979 0.16002 0.16037 0.16075 Eigenvalues --- 0.16140 0.16445 0.16660 0.20146 0.22023 Eigenvalues --- 0.25752 0.27534 0.29070 0.29427 0.30706 Eigenvalues --- 0.32121 0.33199 0.33326 0.34036 0.34058 Eigenvalues --- 0.34148 0.34254 0.34327 0.34482 0.34966 Eigenvalues --- 0.34994 0.35077 0.35138 0.38364 0.51739 Eigenvalues --- 0.57682 0.96585 1.528971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.53131241D-06 EMin= 2.23596467D-03 Quartic linear search produced a step of 0.02965. Iteration 1 RMS(Cart)= 0.00733166 RMS(Int)= 0.00001349 Iteration 2 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 0.00052 -0.00015 0.00006 -0.00008 2.83643 R2 3.40340 -0.05539 0.00000 0.00000 -0.00000 3.40340 R3 2.88788 -0.00002 -0.00009 0.00009 -0.00000 2.88788 R4 2.08000 0.00000 -0.00006 0.00006 0.00000 2.08000 R5 2.53616 -0.00072 -0.00003 0.00011 0.00008 2.53624 R6 2.06217 -0.00001 0.00003 -0.00006 -0.00003 2.06214 R7 2.76687 -0.00117 -0.00010 0.00036 0.00026 2.76713 R8 2.05618 0.00001 0.00000 0.00002 0.00002 2.05620 R9 2.53613 -0.00063 -0.00003 0.00016 0.00012 2.53625 R10 2.05621 0.00000 0.00000 0.00000 0.00001 2.05621 R11 2.83647 0.00057 -0.00015 0.00010 -0.00004 2.83643 R12 2.06214 -0.00001 0.00003 -0.00005 -0.00002 2.06212 R13 2.08013 -0.00004 -0.00006 -0.00007 -0.00012 2.08001 R14 2.88738 0.00015 -0.00010 0.00047 0.00037 2.88775 R15 2.07149 0.00003 0.00001 0.00011 0.00012 2.07161 R16 2.07128 -0.00000 -0.00001 0.00001 0.00000 2.07129 R17 2.07557 -0.00001 0.00003 -0.00007 -0.00004 2.07553 R18 2.07154 0.00001 0.00001 0.00007 0.00008 2.07162 R19 2.07128 -0.00000 -0.00001 0.00001 0.00000 2.07128 R20 2.07556 -0.00001 0.00002 -0.00007 -0.00005 2.07551 A1 1.97645 0.00002 0.00020 0.00027 0.00047 1.97692 A2 1.90580 0.00009 0.00025 -0.00012 0.00013 1.90593 A3 1.90565 -0.00004 0.00017 -0.00047 -0.00030 1.90535 A4 2.16538 -0.00253 0.00010 0.00005 0.00015 2.16552 A5 2.03130 0.00134 -0.00005 0.00014 0.00009 2.03138 A6 2.08576 0.00120 -0.00004 -0.00022 -0.00025 2.08550 A7 2.14686 -0.00425 0.00005 0.00028 0.00032 2.14717 A8 2.08626 0.00214 -0.00002 -0.00016 -0.00018 2.08609 A9 2.04996 0.00212 -0.00003 -0.00013 -0.00015 2.04981 A10 2.14687 -0.00420 0.00005 0.00035 0.00039 2.14726 A11 2.04997 0.00208 -0.00003 -0.00018 -0.00020 2.04977 A12 2.08623 0.00212 -0.00002 -0.00017 -0.00018 2.08605 A13 2.16504 -0.00238 0.00009 0.00031 0.00040 2.16544 A14 2.08561 0.00115 -0.00004 -0.00021 -0.00026 2.08536 A15 2.03167 0.00124 -0.00004 -0.00002 -0.00006 2.03161 A16 1.90612 -0.00001 0.00026 -0.00071 -0.00045 1.90567 A17 1.97634 0.00009 0.00020 0.00053 0.00073 1.97707 A18 1.90542 0.00000 0.00016 -0.00027 -0.00011 1.90531 A19 1.94208 -0.00002 -0.00006 -0.00044 -0.00050 1.94158 A20 1.93842 -0.00001 0.00003 -0.00004 -0.00001 1.93841 A21 1.93942 0.00002 0.00002 0.00022 0.00024 1.93966 A22 1.88687 0.00000 0.00002 -0.00004 -0.00002 1.88685 A23 1.87698 0.00000 0.00000 0.00015 0.00015 1.87713 A24 1.87735 0.00001 -0.00002 0.00017 0.00016 1.87750 A25 1.94216 -0.00005 -0.00005 -0.00054 -0.00060 1.94157 A26 1.93854 -0.00004 0.00004 -0.00018 -0.00014 1.93840 A27 1.93933 0.00003 0.00002 0.00025 0.00027 1.93960 A28 1.88677 0.00003 0.00002 0.00010 0.00011 1.88689 A29 1.87692 0.00001 0.00000 0.00021 0.00022 1.87713 A30 1.87738 0.00001 -0.00002 0.00018 0.00017 1.87755 D1 2.39923 -0.00008 -0.00193 -0.00381 -0.00575 2.39348 D2 -0.78433 0.00022 -0.00166 -0.00469 -0.00635 -0.79068 D3 -1.75665 -0.00006 -0.00140 -0.00432 -0.00572 -1.76238 D4 1.34297 0.00025 -0.00113 -0.00520 -0.00632 1.33665 D5 3.13814 0.00006 0.00028 0.00084 0.00113 3.13927 D6 -1.04207 0.00004 0.00029 0.00048 0.00077 -1.04130 D7 1.04712 0.00005 0.00031 0.00077 0.00107 1.04820 D8 1.01076 -0.00003 -0.00029 0.00115 0.00086 1.01162 D9 3.11373 -0.00005 -0.00028 0.00079 0.00051 3.11423 D10 -1.08027 -0.00004 -0.00027 0.00108 0.00081 -1.07946 D11 -0.01645 0.00049 0.00020 -0.00051 -0.00031 -0.01675 D12 3.10936 0.00068 0.00027 -0.00139 -0.00112 3.10824 D13 -3.11484 0.00017 -0.00008 0.00038 0.00030 -3.11454 D14 0.01097 0.00037 -0.00002 -0.00049 -0.00051 0.01046 D15 -0.14065 0.00093 0.00065 0.00361 0.00427 -0.13638 D16 3.01684 0.00068 0.00060 0.00339 0.00399 3.02083 D17 3.01642 0.00073 0.00059 0.00447 0.00506 3.02148 D18 -0.10928 0.00049 0.00054 0.00425 0.00479 -0.10449 D19 -0.01941 0.00054 0.00011 0.00147 0.00157 -0.01784 D20 -3.11465 0.00014 -0.00008 -0.00079 -0.00087 -3.11552 D21 3.10597 0.00078 0.00016 0.00169 0.00186 3.10783 D22 0.01073 0.00038 -0.00003 -0.00056 -0.00059 0.01014 D23 -1.75357 -0.00010 -0.00130 -0.00623 -0.00753 -1.76110 D24 2.40246 -0.00016 -0.00183 -0.00574 -0.00756 2.39490 D25 1.34298 0.00029 -0.00112 -0.00404 -0.00516 1.33782 D26 -0.78417 0.00023 -0.00164 -0.00355 -0.00519 -0.78937 D27 -3.14154 0.00002 0.00038 -0.00348 -0.00311 3.13854 D28 -1.03858 0.00001 0.00038 -0.00386 -0.00348 -1.04206 D29 1.05054 0.00002 0.00040 -0.00352 -0.00313 1.04741 D30 1.01410 -0.00003 -0.00020 -0.00274 -0.00295 1.01115 D31 3.11706 -0.00005 -0.00020 -0.00312 -0.00332 3.11374 D32 -1.07700 -0.00003 -0.00018 -0.00278 -0.00297 -1.07997 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.022300 0.001800 NO RMS Displacement 0.007331 0.001200 NO Predicted change in Energy=-2.428315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143052 0.026005 -0.008520 2 6 0 -0.022524 0.237047 1.472650 3 6 0 1.129641 0.142258 2.154421 4 6 0 2.405041 -0.201147 1.522282 5 6 0 2.504643 -0.597092 0.243765 6 6 0 1.333006 -0.756953 -0.680703 7 1 0 1.073174 -1.824010 -0.754207 8 6 0 1.590163 -0.205495 -2.082469 9 1 0 0.715893 -0.342021 -2.729598 10 1 0 1.824628 0.864653 -2.047882 11 1 0 2.438034 -0.715491 -2.559258 12 1 0 3.482372 -0.862588 -0.161615 13 1 0 3.301374 -0.140561 2.136188 14 1 0 1.137576 0.340958 3.224188 15 1 0 -0.935645 0.521899 1.997879 16 6 0 -1.364841 -0.802968 -0.402774 17 1 0 -1.421718 -0.934489 -1.489625 18 1 0 -1.332705 -1.796306 0.059415 19 1 0 -2.294716 -0.316411 -0.078910 20 1 0 -0.192648 1.004195 -0.510715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500976 0.000000 3 C 2.512285 1.342119 0.000000 4 C 2.981229 2.467297 1.464300 0.000000 5 C 2.731700 2.931300 2.467363 1.342125 0.000000 6 C 1.801000 2.731744 2.981253 2.512234 1.500976 7 H 2.336196 3.226051 3.511342 3.096766 2.133161 8 C 2.712728 3.928800 4.276009 3.695710 2.530017 9 H 2.877064 4.305748 4.925379 4.577286 3.479306 10 H 2.955350 4.024923 4.320210 3.770792 2.801921 11 H 3.703793 4.818501 4.966528 4.113952 2.806313 12 H 3.735871 4.020487 3.450954 2.105624 1.091226 13 H 4.060984 3.410451 2.190148 1.088101 2.103442 14 H 3.491361 2.103454 1.088093 2.190167 3.410533 15 H 2.213538 1.091236 2.105715 3.450967 4.020527 16 C 1.528202 2.529952 3.695285 4.275516 3.928524 17 H 2.179727 3.479269 4.576886 4.924780 4.305204 18 H 2.177317 2.801487 3.769646 4.319173 4.024591 19 H 2.179877 2.806511 4.113923 4.966369 4.818376 20 H 1.100689 2.133353 3.097473 3.511968 3.226258 6 7 8 9 10 6 C 0.000000 7 H 1.100694 0.000000 8 C 1.528130 2.156652 0.000000 9 H 2.179671 2.495217 1.096249 0.000000 10 H 2.177262 3.076879 1.096077 1.774850 0.000000 11 H 2.179856 2.519894 1.098321 1.770385 1.770487 12 H 2.213681 2.660777 2.775230 3.810371 3.047864 13 H 3.491316 4.019113 4.552969 5.513726 4.549470 14 H 4.061007 4.529776 5.353883 6.007649 5.342379 15 H 3.735913 4.136741 4.853664 5.081631 4.909661 16 C 2.712516 2.666449 3.451145 3.155319 3.957278 17 H 2.876522 2.748922 3.155048 2.541246 3.753309 18 H 2.955343 2.539883 3.957463 3.753704 4.635748 19 H 3.703593 3.751209 4.372509 4.011305 4.716011 20 H 2.336270 3.108108 2.666866 2.749760 2.540031 11 12 13 14 15 11 H 0.000000 12 H 2.619345 0.000000 13 H 4.808650 2.415364 0.000000 14 H 6.021256 4.290717 2.469337 0.000000 15 H 5.803477 5.108727 4.290724 2.415537 0.000000 16 C 4.372635 4.853574 5.353380 4.552528 2.775358 17 H 4.011205 5.081228 6.007033 5.513328 3.810514 18 H 4.716364 4.909751 5.341270 4.548184 3.047848 19 H 5.358201 5.803438 6.021113 4.808661 2.619712 20 H 3.751577 4.136728 4.530426 4.019812 2.660395 16 17 18 19 20 16 C 0.000000 17 H 1.096257 0.000000 18 H 1.096072 1.774874 0.000000 19 H 1.098314 1.770385 1.770506 0.000000 20 H 2.156739 2.495470 3.076944 2.519751 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4654157 2.1473070 1.2554413 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.3248159916 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000213 -0.000199 -0.000278 Rot= 1.000000 -0.000033 -0.000004 0.000064 Ang= -0.01 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 Symmetry not 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) = -312.030140876 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046446678 -0.024755069 -0.021144806 2 6 -0.000040742 0.000035516 0.000008220 3 6 -0.000022095 0.000026777 -0.000007255 4 6 0.000028826 -0.000019342 -0.000006068 5 6 0.000026076 -0.000030519 -0.000010664 6 6 -0.046430037 0.024721768 0.021159408 7 1 -0.000022825 0.000012509 0.000002756 8 6 0.000020797 0.000009475 -0.000049482 9 1 0.000000175 0.000001809 0.000005310 10 1 -0.000001780 -0.000004740 0.000008853 11 1 -0.000008508 -0.000000238 0.000005629 12 1 0.000000316 -0.000009379 0.000008029 13 1 -0.000007541 0.000004540 0.000005444 14 1 0.000009405 0.000001189 0.000000532 15 1 0.000016296 -0.000002121 0.000019869 16 6 -0.000037967 0.000019074 -0.000004278 17 1 0.000000374 0.000000649 0.000005870 18 1 0.000010190 0.000005772 -0.000000185 19 1 0.000001537 -0.000005232 -0.000001163 20 1 0.000010824 -0.000012436 -0.000006019 ------------------------------------------------------------------- Cartesian Forces: Max 0.046446678 RMS 0.010353630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055268444 RMS 0.006180098 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.86D-06 DEPred=-2.43D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 7.9339D-01 6.5220D-02 Trust test= 1.18D+00 RLast= 2.17D-02 DXMaxT set to 4.72D-01 ITU= 1 1 0 Eigenvalues --- 0.00190 0.00335 0.00382 0.01149 0.01602 Eigenvalues --- 0.01906 0.01956 0.02394 0.02545 0.05027 Eigenvalues --- 0.05590 0.06922 0.06949 0.06973 0.06993 Eigenvalues --- 0.09927 0.12012 0.14695 0.14943 0.15534 Eigenvalues --- 0.15843 0.15976 0.16002 0.16036 0.16089 Eigenvalues --- 0.16140 0.16445 0.16655 0.20147 0.22023 Eigenvalues --- 0.25571 0.27601 0.29082 0.29455 0.30684 Eigenvalues --- 0.32034 0.33194 0.33314 0.34037 0.34059 Eigenvalues --- 0.34122 0.34215 0.34325 0.34499 0.34963 Eigenvalues --- 0.34993 0.35073 0.35132 0.38197 0.51740 Eigenvalues --- 0.57504 0.86736 1.535391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.94634202D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12954 -1.12954 Iteration 1 RMS(Cart)= 0.01014274 RMS(Int)= 0.00002431 Iteration 2 RMS(Cart)= 0.00004501 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83643 0.00053 -0.00009 0.00003 -0.00006 2.83637 R2 3.40340 -0.05527 -0.00000 0.00000 0.00000 3.40340 R3 2.88788 0.00001 -0.00000 0.00020 0.00020 2.88808 R4 2.08000 -0.00001 0.00000 -0.00010 -0.00010 2.07990 R5 2.53624 -0.00075 0.00009 -0.00012 -0.00004 2.53620 R6 2.06214 -0.00000 -0.00003 0.00003 0.00000 2.06214 R7 2.76713 -0.00133 0.00029 -0.00030 -0.00001 2.76711 R8 2.05620 0.00000 0.00002 -0.00001 0.00001 2.05621 R9 2.53625 -0.00076 0.00014 -0.00015 -0.00002 2.53623 R10 2.05621 -0.00000 0.00001 -0.00001 -0.00000 2.05621 R11 2.83643 0.00050 -0.00005 -0.00009 -0.00014 2.83630 R12 2.06212 -0.00000 -0.00002 0.00004 0.00001 2.06213 R13 2.08001 -0.00001 -0.00014 0.00004 -0.00009 2.07992 R14 2.88775 0.00003 0.00042 -0.00016 0.00026 2.88800 R15 2.07161 -0.00000 0.00014 -0.00007 0.00006 2.07167 R16 2.07129 -0.00000 0.00000 -0.00004 -0.00004 2.07124 R17 2.07553 -0.00001 -0.00005 0.00000 -0.00004 2.07548 R18 2.07162 -0.00001 0.00009 -0.00002 0.00007 2.07170 R19 2.07128 -0.00001 0.00000 -0.00005 -0.00005 2.07123 R20 2.07551 -0.00000 -0.00005 0.00001 -0.00004 2.07547 A1 1.97692 -0.00001 0.00053 -0.00048 0.00005 1.97696 A2 1.90593 0.00001 0.00015 -0.00049 -0.00034 1.90559 A3 1.90535 -0.00001 -0.00034 -0.00026 -0.00060 1.90475 A4 2.16552 -0.00238 0.00016 0.00032 0.00048 2.16600 A5 2.03138 0.00122 0.00010 -0.00031 -0.00021 2.03118 A6 2.08550 0.00116 -0.00029 0.00005 -0.00023 2.08528 A7 2.14717 -0.00425 0.00036 0.00006 0.00041 2.14758 A8 2.08609 0.00214 -0.00020 0.00005 -0.00014 2.08594 A9 2.04981 0.00211 -0.00017 -0.00009 -0.00025 2.04956 A10 2.14726 -0.00429 0.00044 -0.00005 0.00038 2.14764 A11 2.04977 0.00213 -0.00023 -0.00004 -0.00026 2.04950 A12 2.08605 0.00216 -0.00021 0.00009 -0.00011 2.08594 A13 2.16544 -0.00241 0.00045 0.00008 0.00052 2.16596 A14 2.08536 0.00120 -0.00029 0.00017 -0.00012 2.08524 A15 2.03161 0.00122 -0.00006 -0.00030 -0.00036 2.03125 A16 1.90567 0.00003 -0.00051 0.00026 -0.00025 1.90542 A17 1.97707 -0.00003 0.00082 -0.00092 -0.00010 1.97697 A18 1.90531 0.00000 -0.00012 -0.00036 -0.00048 1.90483 A19 1.94158 -0.00000 -0.00056 0.00012 -0.00044 1.94114 A20 1.93841 -0.00001 -0.00001 -0.00012 -0.00013 1.93827 A21 1.93966 -0.00000 0.00027 -0.00009 0.00018 1.93983 A22 1.88685 0.00001 -0.00002 0.00007 0.00004 1.88689 A23 1.87713 0.00000 0.00017 0.00003 0.00020 1.87734 A24 1.87750 0.00001 0.00018 0.00000 0.00018 1.87768 A25 1.94157 0.00000 -0.00067 0.00029 -0.00038 1.94118 A26 1.93840 -0.00002 -0.00016 -0.00002 -0.00018 1.93822 A27 1.93960 0.00001 0.00031 -0.00007 0.00024 1.93984 A28 1.88689 0.00000 0.00013 -0.00012 0.00001 1.88690 A29 1.87713 -0.00000 0.00024 -0.00006 0.00018 1.87731 A30 1.87755 0.00000 0.00019 -0.00003 0.00016 1.87771 D1 2.39348 -0.00009 -0.00649 -0.00247 -0.00896 2.38452 D2 -0.79068 0.00014 -0.00717 -0.00069 -0.00786 -0.79854 D3 -1.76238 -0.00010 -0.00646 -0.00348 -0.00994 -1.77232 D4 1.33665 0.00013 -0.00714 -0.00170 -0.00884 1.32781 D5 3.13927 0.00000 0.00127 -0.00135 -0.00008 3.13919 D6 -1.04130 -0.00000 0.00087 -0.00132 -0.00045 -1.04174 D7 1.04820 -0.00000 0.00121 -0.00142 -0.00021 1.04799 D8 1.01162 0.00000 0.00098 -0.00022 0.00076 1.01238 D9 3.11423 -0.00000 0.00058 -0.00019 0.00039 3.11462 D10 -1.07946 -0.00000 0.00091 -0.00028 0.00063 -1.07883 D11 -0.01675 0.00029 -0.00035 0.00075 0.00041 -0.01635 D12 3.10824 0.00047 -0.00127 0.00221 0.00095 3.10919 D13 -3.11454 0.00006 0.00034 -0.00107 -0.00073 -3.11527 D14 0.01046 0.00024 -0.00058 0.00039 -0.00019 0.01027 D15 -0.13638 0.00064 0.00482 0.00086 0.00568 -0.13071 D16 3.02083 0.00047 0.00450 0.00084 0.00535 3.02618 D17 3.02148 0.00046 0.00572 -0.00058 0.00514 3.02663 D18 -0.10449 0.00029 0.00541 -0.00059 0.00482 -0.09967 D19 -0.01784 0.00030 0.00178 -0.00098 0.00080 -0.01704 D20 -3.11552 0.00007 -0.00098 0.00060 -0.00038 -3.11589 D21 3.10783 0.00048 0.00210 -0.00097 0.00113 3.10896 D22 0.01014 0.00024 -0.00066 0.00062 -0.00004 0.01010 D23 -1.76110 -0.00010 -0.00851 -0.00185 -0.01036 -1.77146 D24 2.39490 -0.00010 -0.00854 -0.00095 -0.00950 2.38541 D25 1.33782 0.00013 -0.00583 -0.00338 -0.00921 1.32861 D26 -0.78937 0.00013 -0.00587 -0.00248 -0.00835 -0.79771 D27 3.13854 0.00001 -0.00351 0.00438 0.00087 3.13940 D28 -1.04206 0.00001 -0.00393 0.00446 0.00053 -1.04153 D29 1.04741 0.00001 -0.00353 0.00432 0.00079 1.04820 D30 1.01115 -0.00000 -0.00333 0.00493 0.00160 1.01275 D31 3.11374 -0.00001 -0.00375 0.00501 0.00126 3.11500 D32 -1.07997 -0.00001 -0.00335 0.00487 0.00152 -1.07845 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.029593 0.001800 NO RMS Displacement 0.010143 0.001200 NO Predicted change in Energy=-1.094333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144676 0.024546 -0.010456 2 6 0 -0.022058 0.244414 1.469222 3 6 0 1.129630 0.147572 2.151472 4 6 0 2.403344 -0.206613 1.521901 5 6 0 2.502465 -0.605042 0.244130 6 6 0 1.332142 -0.756400 -0.683311 7 1 0 1.070602 -1.822450 -0.764268 8 6 0 1.593302 -0.196996 -2.081331 9 1 0 0.719329 -0.326825 -2.730294 10 1 0 1.830862 0.872189 -2.039583 11 1 0 2.440250 -0.706608 -2.560115 12 1 0 3.479046 -0.878247 -0.158903 13 1 0 3.298989 -0.151840 2.137355 14 1 0 1.138506 0.352356 3.220090 15 1 0 -0.933569 0.536811 1.993101 16 6 0 -1.364663 -0.810525 -0.397774 17 1 0 -1.422802 -0.948114 -1.483847 18 1 0 -1.328174 -1.801205 0.069704 19 1 0 -2.295575 -0.325349 -0.074889 20 1 0 -0.199254 0.999808 -0.517690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500942 0.000000 3 C 2.512554 1.342099 0.000000 4 C 2.982274 2.467545 1.464293 0.000000 5 C 2.732864 2.931833 2.467602 1.342115 0.000000 6 C 1.801000 2.732927 2.982310 2.512509 1.500903 7 H 2.335921 3.233313 3.519376 3.100597 2.132880 8 C 2.712594 3.925641 4.272042 3.693175 2.529989 9 H 2.875323 4.302546 4.921894 4.575098 3.479105 10 H 2.956113 4.017354 4.310655 3.765066 2.801537 11 H 3.703672 4.816946 4.964514 4.112690 2.806773 12 H 3.737437 4.021056 3.451072 2.105548 1.091232 13 H 4.062392 3.410685 2.189969 1.088100 2.103365 14 H 3.491482 2.103354 1.088099 2.190002 3.410768 15 H 2.213370 1.091236 2.105559 3.451043 4.021076 16 C 1.528308 2.530051 3.692980 4.271738 3.925422 17 H 2.179577 3.479199 4.575039 4.921762 4.302478 18 H 2.177260 2.801634 3.764611 4.309969 4.016842 19 H 2.180125 2.806740 4.112465 4.964240 4.816761 20 H 1.100637 2.133035 3.101075 3.519787 3.233450 6 7 8 9 10 6 C 0.000000 7 H 1.100645 0.000000 8 C 1.528266 2.156379 0.000000 9 H 2.179498 2.495104 1.096283 0.000000 10 H 2.177269 3.076606 1.096055 1.774886 0.000000 11 H 2.180086 2.519148 1.098298 1.770527 1.770567 12 H 2.213379 2.656800 2.777745 3.812107 3.052458 13 H 3.491437 4.021947 4.550683 5.511739 4.544320 14 H 4.062435 4.539769 5.349177 6.003671 5.330455 15 H 3.737515 4.145588 4.850210 5.078227 4.900724 16 C 2.712420 2.662485 3.458372 3.165065 3.967171 17 H 2.875297 2.738489 3.165130 2.555065 3.769440 18 H 2.955661 2.539702 3.966794 3.769092 4.644959 19 H 3.703554 3.748027 4.377858 4.017564 4.724574 20 H 2.335995 3.104590 2.662812 2.738497 2.540436 11 12 13 14 15 11 H 0.000000 12 H 2.621904 0.000000 13 H 4.807434 2.415137 0.000000 14 H 6.018864 4.290700 2.468646 0.000000 15 H 5.801769 5.109274 4.290641 2.415166 0.000000 16 C 4.377657 4.850069 5.348868 4.550505 2.778027 17 H 4.017443 5.078236 6.003537 5.511674 3.812285 18 H 4.723887 4.900355 5.329749 4.543927 3.053111 19 H 5.361879 5.801638 6.018577 4.807191 2.622015 20 H 3.748378 4.145566 4.540183 4.022412 2.656625 16 17 18 19 20 16 C 0.000000 17 H 1.096296 0.000000 18 H 1.096045 1.774891 0.000000 19 H 1.098293 1.770517 1.770571 0.000000 20 H 2.156354 2.494981 3.076551 2.519261 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605334 2.1484504 1.2570041 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.3142957270 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000342 0.000039 -0.000839 Rot= 1.000000 0.000042 0.000012 0.000054 Ang= 0.01 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 Symmetry not 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) = -312.030141998 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046388157 -0.024549814 -0.021131325 2 6 -0.000018254 -0.000000527 -0.000023583 3 6 0.000001866 0.000005691 -0.000004984 4 6 0.000013624 -0.000002133 -0.000003282 5 6 -0.000005882 -0.000005246 -0.000004403 6 6 -0.046381980 0.024541512 0.021156415 7 1 -0.000014106 0.000001534 0.000000856 8 6 0.000000578 0.000014285 -0.000005890 9 1 0.000006926 -0.000001706 -0.000004185 10 1 -0.000000427 0.000001126 -0.000003547 11 1 0.000001383 0.000000713 0.000001971 12 1 0.000000589 -0.000004130 -0.000000465 13 1 -0.000001879 0.000002766 -0.000000184 14 1 0.000004736 -0.000001050 -0.000002565 15 1 0.000000588 -0.000003125 0.000003534 16 6 0.000005782 -0.000000326 0.000009847 17 1 -0.000003968 0.000003859 0.000009583 18 1 -0.000006978 -0.000007362 0.000000113 19 1 -0.000002959 -0.000000269 0.000004448 20 1 0.000012203 0.000004201 -0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.046388157 RMS 0.010329777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055179930 RMS 0.006169859 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 6 out of 21 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= -1.12D-06 DEPred=-1.09D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 7.9339D-01 8.4729D-02 Trust test= 1.03D+00 RLast= 2.82D-02 DXMaxT set to 4.72D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00188 0.00326 0.00381 0.01141 0.01606 Eigenvalues --- 0.01904 0.01959 0.02401 0.02538 0.05034 Eigenvalues --- 0.05366 0.06925 0.06950 0.06975 0.06981 Eigenvalues --- 0.09930 0.11985 0.14704 0.14947 0.15551 Eigenvalues --- 0.15837 0.15973 0.16002 0.16039 0.16093 Eigenvalues --- 0.16144 0.16441 0.16670 0.20078 0.22011 Eigenvalues --- 0.25985 0.27571 0.29069 0.29439 0.30765 Eigenvalues --- 0.32293 0.33194 0.33314 0.34037 0.34061 Eigenvalues --- 0.34132 0.34222 0.34347 0.34520 0.34967 Eigenvalues --- 0.34993 0.35075 0.35136 0.38480 0.51746 Eigenvalues --- 0.57553 0.82938 1.536981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.30533192D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13922 0.04402 -0.18324 Iteration 1 RMS(Cart)= 0.00277867 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83637 0.00049 -0.00002 -0.00007 -0.00009 2.83627 R2 3.40340 -0.05518 -0.00000 0.00000 0.00000 3.40340 R3 2.88808 0.00000 0.00003 0.00003 0.00006 2.88815 R4 2.07990 0.00000 -0.00001 0.00001 -0.00001 2.07990 R5 2.53620 -0.00075 0.00001 -0.00001 -0.00000 2.53620 R6 2.06214 0.00000 -0.00001 0.00001 0.00000 2.06214 R7 2.76711 -0.00136 0.00004 -0.00006 -0.00001 2.76710 R8 2.05621 -0.00000 0.00001 -0.00001 -0.00000 2.05621 R9 2.53623 -0.00077 0.00002 -0.00003 -0.00002 2.53621 R10 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R11 2.83630 0.00049 -0.00003 -0.00002 -0.00005 2.83624 R12 2.06213 0.00000 -0.00000 0.00001 0.00000 2.06214 R13 2.07992 0.00000 -0.00003 0.00002 -0.00002 2.07990 R14 2.88800 0.00002 0.00010 0.00001 0.00012 2.88812 R15 2.07167 -0.00000 0.00003 -0.00002 0.00002 2.07169 R16 2.07124 0.00000 -0.00001 -0.00000 -0.00001 2.07124 R17 2.07548 0.00000 -0.00001 0.00001 -0.00001 2.07548 R18 2.07170 -0.00001 0.00003 -0.00002 0.00000 2.07170 R19 2.07123 0.00001 -0.00001 0.00001 0.00001 2.07123 R20 2.07547 0.00000 -0.00001 0.00001 0.00000 2.07547 A1 1.97696 -0.00005 0.00009 -0.00020 -0.00011 1.97685 A2 1.90559 0.00001 -0.00002 -0.00008 -0.00011 1.90549 A3 1.90475 0.00002 -0.00014 0.00008 -0.00006 1.90469 A4 2.16600 -0.00236 0.00009 0.00003 0.00012 2.16612 A5 2.03118 0.00119 -0.00001 -0.00007 -0.00008 2.03110 A6 2.08528 0.00118 -0.00008 0.00005 -0.00003 2.08525 A7 2.14758 -0.00428 0.00011 0.00001 0.00012 2.14770 A8 2.08594 0.00215 -0.00005 0.00002 -0.00003 2.08591 A9 2.04956 0.00213 -0.00006 -0.00002 -0.00008 2.04947 A10 2.14764 -0.00430 0.00012 -0.00005 0.00007 2.14772 A11 2.04950 0.00214 -0.00007 0.00001 -0.00006 2.04944 A12 2.08594 0.00216 -0.00005 0.00004 -0.00001 2.08593 A13 2.16596 -0.00238 0.00015 0.00002 0.00016 2.16613 A14 2.08524 0.00119 -0.00006 0.00004 -0.00003 2.08521 A15 2.03125 0.00120 -0.00006 -0.00006 -0.00013 2.03112 A16 1.90542 0.00002 -0.00012 0.00010 -0.00001 1.90541 A17 1.97697 -0.00005 0.00012 -0.00024 -0.00012 1.97685 A18 1.90483 0.00001 -0.00009 -0.00000 -0.00009 1.90474 A19 1.94114 0.00001 -0.00015 0.00011 -0.00005 1.94109 A20 1.93827 0.00000 -0.00002 0.00002 0.00000 1.93828 A21 1.93983 -0.00001 0.00007 -0.00007 -0.00000 1.93983 A22 1.88689 -0.00000 0.00000 0.00001 0.00001 1.88691 A23 1.87734 -0.00000 0.00006 -0.00003 0.00002 1.87736 A24 1.87768 -0.00000 0.00005 -0.00004 0.00001 1.87769 A25 1.94118 0.00000 -0.00016 0.00006 -0.00010 1.94108 A26 1.93822 0.00001 -0.00005 0.00011 0.00006 1.93828 A27 1.93984 -0.00000 0.00008 -0.00007 0.00001 1.93985 A28 1.88690 -0.00000 0.00002 -0.00002 0.00000 1.88690 A29 1.87731 -0.00000 0.00006 -0.00004 0.00002 1.87733 A30 1.87771 -0.00001 0.00005 -0.00005 0.00000 1.87771 D1 2.38452 -0.00008 -0.00230 -0.00000 -0.00230 2.38221 D2 -0.79854 0.00010 -0.00226 0.00026 -0.00200 -0.80054 D3 -1.77232 -0.00008 -0.00243 -0.00010 -0.00253 -1.77485 D4 1.32781 0.00009 -0.00239 0.00017 -0.00222 1.32558 D5 3.13919 -0.00001 0.00020 -0.00071 -0.00051 3.13868 D6 -1.04174 -0.00000 0.00008 -0.00061 -0.00053 -1.04227 D7 1.04799 -0.00000 0.00017 -0.00065 -0.00048 1.04751 D8 1.01238 -0.00000 0.00026 -0.00052 -0.00026 1.01212 D9 3.11462 0.00000 0.00015 -0.00043 -0.00028 3.11435 D10 -1.07883 0.00000 0.00024 -0.00046 -0.00023 -1.07906 D11 -0.01635 0.00021 0.00000 0.00003 0.00003 -0.01632 D12 3.10919 0.00036 -0.00007 0.00031 0.00024 3.10943 D13 -3.11527 0.00003 -0.00005 -0.00024 -0.00028 -3.11555 D14 0.01027 0.00018 -0.00012 0.00004 -0.00008 0.01020 D15 -0.13071 0.00052 0.00157 -0.00008 0.00149 -0.12922 D16 3.02618 0.00037 0.00148 0.00000 0.00148 3.02766 D17 3.02663 0.00037 0.00164 -0.00036 0.00128 3.02791 D18 -0.09967 0.00022 0.00155 -0.00027 0.00127 -0.09840 D19 -0.01704 0.00022 0.00040 -0.00002 0.00038 -0.01665 D20 -3.11589 0.00004 -0.00021 0.00019 -0.00002 -3.11592 D21 3.10896 0.00037 0.00050 -0.00010 0.00039 3.10935 D22 0.01010 0.00019 -0.00011 0.00010 -0.00001 0.01009 D23 -1.77146 -0.00009 -0.00282 -0.00014 -0.00297 -1.77442 D24 2.38541 -0.00009 -0.00271 -0.00005 -0.00276 2.38264 D25 1.32861 0.00009 -0.00223 -0.00034 -0.00257 1.32604 D26 -0.79771 0.00009 -0.00211 -0.00025 -0.00236 -0.80008 D27 3.13940 -0.00000 -0.00045 -0.00019 -0.00064 3.13877 D28 -1.04153 0.00000 -0.00056 -0.00008 -0.00065 -1.04218 D29 1.04820 -0.00000 -0.00046 -0.00017 -0.00063 1.04756 D30 1.01275 -0.00001 -0.00032 -0.00016 -0.00047 1.01228 D31 3.11500 -0.00000 -0.00043 -0.00005 -0.00048 3.11452 D32 -1.07845 -0.00000 -0.00033 -0.00014 -0.00047 -1.07892 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008446 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-1.038347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145118 0.024129 -0.011019 2 6 0 -0.021935 0.246394 1.468204 3 6 0 1.129639 0.149055 2.150575 4 6 0 2.402879 -0.208081 1.521727 5 6 0 2.501817 -0.607327 0.244205 6 6 0 1.331875 -0.756330 -0.684053 7 1 0 1.069801 -1.822080 -0.767090 8 6 0 1.594293 -0.194680 -2.081005 9 1 0 0.720817 -0.323369 -2.730877 10 1 0 1.831945 0.874405 -2.037335 11 1 0 2.441574 -0.703629 -2.559898 12 1 0 3.478052 -0.882717 -0.158187 13 1 0 3.298332 -0.154855 2.137593 14 1 0 1.138790 0.355508 3.218868 15 1 0 -0.933033 0.540785 1.991689 16 6 0 -1.364723 -0.812517 -0.396267 17 1 0 -1.423591 -0.951417 -1.482135 18 1 0 -1.326992 -1.802624 0.072336 19 1 0 -2.295794 -0.327773 -0.073193 20 1 0 -0.200928 0.998604 -0.519622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500891 0.000000 3 C 2.512588 1.342098 0.000000 4 C 2.982536 2.467617 1.464287 0.000000 5 C 2.733156 2.931951 2.467637 1.342107 0.000000 6 C 1.801000 2.733216 2.982572 2.512587 1.500876 7 H 2.335843 3.235276 3.521608 3.101737 2.132841 8 C 2.712613 3.924745 4.270869 3.692380 2.529916 9 H 2.875453 4.302162 4.921270 4.574633 3.479038 10 H 2.955961 4.014981 4.307895 3.763597 2.801728 11 H 3.703700 4.816329 4.963546 4.111779 2.806402 12 H 3.737832 4.021187 3.451084 2.105527 1.091235 13 H 4.062747 3.410756 2.189922 1.088099 2.103351 14 H 3.491475 2.103334 1.088097 2.189940 3.410793 15 H 2.213274 1.091239 2.105543 3.451083 4.021201 16 C 1.528342 2.529945 3.692271 4.270699 3.924594 17 H 2.179533 3.479064 4.574560 4.921139 4.302031 18 H 2.177338 2.801802 3.763398 4.307579 4.014729 19 H 2.180162 2.806423 4.111703 4.963429 4.816219 20 H 1.100633 2.132911 3.101950 3.521790 3.235316 6 7 8 9 10 6 C 0.000000 7 H 1.100637 0.000000 8 C 1.528328 2.156361 0.000000 9 H 2.179526 2.494872 1.096291 0.000000 10 H 2.177323 3.076592 1.096051 1.774899 0.000000 11 H 2.180138 2.519296 1.098295 1.770546 1.770567 12 H 2.213274 2.655718 2.778339 3.812341 3.054233 13 H 3.491477 4.022831 4.549934 5.511259 4.543092 14 H 4.062789 4.542522 5.347788 6.002919 5.327043 15 H 3.737902 4.147932 4.849239 5.077855 4.897902 16 C 2.712493 2.661510 3.460612 3.168462 3.969571 17 H 2.875341 2.736119 3.168425 2.559744 3.773644 18 H 2.955745 2.539613 3.969416 3.773556 4.647158 19 H 3.703619 3.747223 4.379703 4.020355 4.726661 20 H 2.335875 3.103586 2.661702 2.736215 2.539970 11 12 13 14 15 11 H 0.000000 12 H 2.621940 0.000000 13 H 4.806413 2.415096 0.000000 14 H 6.017736 4.290669 2.468450 0.000000 15 H 5.801162 5.109402 4.290647 2.415108 0.000000 16 C 4.379617 4.849131 5.347621 4.549841 2.778510 17 H 4.020257 5.077761 6.002791 5.511195 3.812449 18 H 4.726366 4.897736 5.326730 4.542937 3.054617 19 H 5.363546 5.801076 6.017618 4.806340 2.622070 20 H 3.747417 4.147878 4.542695 4.023024 2.655609 16 17 18 19 20 16 C 0.000000 17 H 1.096297 0.000000 18 H 1.096050 1.774899 0.000000 19 H 1.098293 1.770533 1.770576 0.000000 20 H 2.156338 2.494778 3.076575 2.519334 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4590313 2.1488858 1.2574445 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.3117412485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000095 0.000013 -0.000258 Rot= 1.000000 0.000016 0.000002 0.000022 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) = -312.030142110 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046366744 -0.024504573 -0.021137056 2 6 0.000005388 -0.000003864 -0.000008361 3 6 0.000000215 0.000002924 0.000000367 4 6 0.000005760 0.000000362 -0.000001451 5 6 -0.000007980 0.000002001 -0.000003830 6 6 -0.046372179 0.024500707 0.021142333 7 1 -0.000003899 0.000001324 -0.000002724 8 6 -0.000004733 0.000005222 0.000006225 9 1 0.000003706 -0.000000352 -0.000000803 10 1 0.000000900 0.000000334 -0.000001681 11 1 0.000001771 -0.000000847 -0.000000045 12 1 0.000000889 -0.000002354 -0.000001712 13 1 -0.000000143 0.000001288 -0.000001874 14 1 0.000002050 -0.000001097 -0.000000378 15 1 0.000000006 -0.000002558 0.000001690 16 6 0.000010002 0.000002626 0.000001342 17 1 -0.000004825 0.000000067 0.000004401 18 1 -0.000002097 -0.000000684 0.000001210 19 1 -0.000002646 0.000000371 0.000003705 20 1 0.000001072 -0.000000897 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.046372179 RMS 0.010323748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055157622 RMS 0.006167292 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.11D-07 DEPred=-1.04D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.78D-03 DXMaxT set to 4.72D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00174 0.00325 0.00385 0.01124 0.01608 Eigenvalues --- 0.01905 0.01960 0.02396 0.02530 0.05049 Eigenvalues --- 0.05389 0.06925 0.06952 0.06976 0.06992 Eigenvalues --- 0.09931 0.12073 0.14713 0.14912 0.15558 Eigenvalues --- 0.15828 0.15973 0.16003 0.16041 0.16086 Eigenvalues --- 0.16174 0.16442 0.16685 0.20075 0.22008 Eigenvalues --- 0.25429 0.27542 0.29165 0.29462 0.30806 Eigenvalues --- 0.32193 0.33204 0.33347 0.34038 0.34061 Eigenvalues --- 0.34148 0.34239 0.34325 0.34503 0.34974 Eigenvalues --- 0.34992 0.35075 0.35151 0.38438 0.51765 Eigenvalues --- 0.57702 0.82348 1.535361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.15070006D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40982 -0.38526 -0.04637 0.02181 Iteration 1 RMS(Cart)= 0.00126703 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83627 0.00051 -0.00004 0.00002 -0.00002 2.83625 R2 3.40340 -0.05516 0.00000 0.00000 -0.00000 3.40340 R3 2.88815 -0.00000 0.00003 -0.00003 0.00000 2.88815 R4 2.07990 -0.00000 -0.00001 -0.00001 -0.00001 2.07988 R5 2.53620 -0.00075 -0.00000 -0.00001 -0.00001 2.53619 R6 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.76710 -0.00136 -0.00001 -0.00000 -0.00001 2.76709 R8 2.05621 -0.00000 -0.00000 0.00000 0.00000 2.05621 R9 2.53621 -0.00077 -0.00001 -0.00000 -0.00001 2.53620 R10 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R11 2.83624 0.00050 -0.00002 -0.00001 -0.00003 2.83621 R12 2.06214 0.00000 0.00000 0.00000 0.00001 2.06214 R13 2.07990 -0.00000 -0.00001 -0.00001 -0.00001 2.07989 R14 2.88812 -0.00000 0.00005 -0.00001 0.00003 2.88816 R15 2.07169 -0.00000 0.00001 -0.00000 0.00000 2.07169 R16 2.07124 0.00000 -0.00000 0.00000 -0.00000 2.07123 R17 2.07548 0.00000 -0.00000 0.00001 0.00001 2.07548 R18 2.07170 -0.00000 0.00000 -0.00000 0.00000 2.07170 R19 2.07123 0.00000 0.00000 -0.00000 -0.00000 2.07123 R20 2.07547 0.00000 0.00000 0.00001 0.00001 2.07548 A1 1.97685 -0.00002 -0.00005 -0.00004 -0.00009 1.97676 A2 1.90549 0.00001 -0.00005 0.00006 0.00001 1.90550 A3 1.90469 0.00000 -0.00003 -0.00001 -0.00004 1.90465 A4 2.16612 -0.00235 0.00006 0.00004 0.00010 2.16622 A5 2.03110 0.00118 -0.00004 -0.00002 -0.00006 2.03103 A6 2.08525 0.00118 -0.00001 -0.00001 -0.00003 2.08522 A7 2.14770 -0.00429 0.00005 -0.00002 0.00003 2.14773 A8 2.08591 0.00215 -0.00001 0.00001 -0.00001 2.08591 A9 2.04947 0.00214 -0.00004 0.00002 -0.00002 2.04945 A10 2.14772 -0.00430 0.00003 -0.00002 0.00001 2.14773 A11 2.04944 0.00215 -0.00003 0.00002 -0.00001 2.04943 A12 2.08593 0.00216 -0.00000 0.00001 0.00000 2.08593 A13 2.16613 -0.00238 0.00007 0.00003 0.00010 2.16623 A14 2.08521 0.00119 -0.00001 0.00000 -0.00001 2.08520 A15 2.03112 0.00120 -0.00006 -0.00002 -0.00008 2.03104 A16 1.90541 0.00001 -0.00000 0.00005 0.00005 1.90545 A17 1.97685 -0.00003 -0.00007 -0.00007 -0.00014 1.97671 A18 1.90474 0.00001 -0.00005 0.00001 -0.00004 1.90470 A19 1.94109 0.00000 -0.00002 0.00002 0.00001 1.94110 A20 1.93828 0.00000 -0.00000 0.00000 -0.00000 1.93827 A21 1.93983 -0.00000 -0.00000 -0.00002 -0.00002 1.93981 A22 1.88691 -0.00000 0.00001 0.00001 0.00002 1.88692 A23 1.87736 -0.00000 0.00001 -0.00000 0.00001 1.87737 A24 1.87769 -0.00000 0.00000 -0.00001 -0.00001 1.87768 A25 1.94108 0.00001 -0.00004 0.00005 0.00001 1.94109 A26 1.93828 0.00000 0.00002 -0.00002 0.00000 1.93828 A27 1.93985 -0.00000 0.00000 -0.00001 -0.00001 1.93984 A28 1.88690 -0.00000 -0.00000 0.00001 0.00001 1.88691 A29 1.87733 -0.00000 0.00001 -0.00000 0.00001 1.87734 A30 1.87771 -0.00000 0.00000 -0.00002 -0.00002 1.87769 D1 2.38221 -0.00008 -0.00104 0.00002 -0.00101 2.38120 D2 -0.80054 0.00008 -0.00087 0.00006 -0.00082 -0.80136 D3 -1.77485 -0.00008 -0.00116 0.00004 -0.00112 -1.77597 D4 1.32558 0.00008 -0.00099 0.00007 -0.00092 1.32466 D5 3.13868 -0.00000 -0.00024 0.00003 -0.00021 3.13848 D6 -1.04227 -0.00000 -0.00025 0.00005 -0.00019 -1.04247 D7 1.04751 -0.00000 -0.00022 0.00001 -0.00022 1.04729 D8 1.01212 -0.00000 -0.00011 -0.00002 -0.00013 1.01199 D9 3.11435 0.00000 -0.00012 0.00000 -0.00011 3.11423 D10 -1.07906 -0.00000 -0.00010 -0.00004 -0.00014 -1.07919 D11 -0.01632 0.00019 0.00003 -0.00002 0.00000 -0.01632 D12 3.10943 0.00033 0.00014 -0.00000 0.00014 3.10957 D13 -3.11555 0.00003 -0.00014 -0.00006 -0.00020 -3.11575 D14 0.01020 0.00017 -0.00002 -0.00003 -0.00006 0.01014 D15 -0.12922 0.00048 0.00066 -0.00008 0.00058 -0.12864 D16 3.02766 0.00034 0.00065 -0.00005 0.00060 3.02825 D17 3.02791 0.00034 0.00054 -0.00010 0.00044 3.02835 D18 -0.09840 0.00020 0.00054 -0.00008 0.00046 -0.09794 D19 -0.01665 0.00019 0.00014 0.00012 0.00026 -0.01639 D20 -3.11592 0.00003 0.00000 0.00002 0.00002 -3.11590 D21 3.10935 0.00033 0.00015 0.00010 0.00025 3.10960 D22 0.01009 0.00017 0.00001 -0.00000 0.00000 0.01009 D23 -1.77442 -0.00008 -0.00131 -0.00012 -0.00143 -1.77585 D24 2.38264 -0.00008 -0.00120 -0.00012 -0.00132 2.38133 D25 1.32604 0.00008 -0.00117 -0.00003 -0.00119 1.32485 D26 -0.80008 0.00008 -0.00106 -0.00002 -0.00108 -0.80116 D27 3.13877 -0.00000 -0.00017 0.00001 -0.00016 3.13860 D28 -1.04218 0.00000 -0.00018 0.00004 -0.00014 -1.04232 D29 1.04756 -0.00000 -0.00017 0.00001 -0.00017 1.04740 D30 1.01228 -0.00000 -0.00009 -0.00001 -0.00010 1.01218 D31 3.11452 0.00000 -0.00009 0.00002 -0.00007 3.11444 D32 -1.07892 -0.00000 -0.00009 -0.00001 -0.00010 -1.07902 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003800 0.001800 NO RMS Displacement 0.001267 0.001200 NO Predicted change in Energy=-2.099554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145341 0.023955 -0.011317 2 6 0 -0.021869 0.247261 1.467712 3 6 0 1.129645 0.149730 2.150149 4 6 0 2.402672 -0.208682 1.521613 5 6 0 2.501487 -0.608364 0.244223 6 6 0 1.331720 -0.756340 -0.684393 7 1 0 1.069411 -1.821948 -0.768418 8 6 0 1.594801 -0.193636 -2.080815 9 1 0 0.721571 -0.321670 -2.731147 10 1 0 1.832636 0.875367 -2.036211 11 1 0 2.442198 -0.702363 -2.559746 12 1 0 3.477557 -0.884728 -0.157910 13 1 0 3.298058 -0.156077 2.137626 14 1 0 1.138898 0.356877 3.218307 15 1 0 -0.932803 0.542447 1.991038 16 6 0 -1.364779 -0.813398 -0.395563 17 1 0 -1.424075 -0.952937 -1.481326 18 1 0 -1.326454 -1.803221 0.073590 19 1 0 -2.295902 -0.328844 -0.072339 20 1 0 -0.201735 0.998054 -0.520561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500880 0.000000 3 C 2.512637 1.342094 0.000000 4 C 2.982677 2.467628 1.464279 0.000000 5 C 2.733281 2.931952 2.467632 1.342101 0.000000 6 C 1.801000 2.733309 2.982688 2.512634 1.500859 7 H 2.335847 3.236171 3.522666 3.102330 2.132855 8 C 2.712611 3.924291 4.270284 3.691933 2.529798 9 H 2.875494 4.301954 4.920954 4.574367 3.478954 10 H 2.955925 4.013874 4.306548 3.762740 2.801642 11 H 3.703699 4.815998 4.963061 4.111299 2.806171 12 H 3.737992 4.021197 3.451076 2.105519 1.091238 13 H 4.062925 3.410774 2.189906 1.088097 2.103346 14 H 3.491501 2.103325 1.088097 2.189920 3.410793 15 H 2.213224 1.091241 2.105526 3.451080 4.021204 16 C 1.528344 2.529862 3.691940 4.270238 3.924204 17 H 2.179542 3.479006 4.574382 4.920930 4.301893 18 H 2.177340 2.801785 3.762783 4.306472 4.013717 19 H 2.180162 2.806222 4.111309 4.963035 4.815941 20 H 1.100627 2.132903 3.102406 3.522730 3.236183 6 7 8 9 10 6 C 0.000000 7 H 1.100629 0.000000 8 C 1.528346 2.156343 0.000000 9 H 2.179546 2.494821 1.096291 0.000000 10 H 2.177337 3.076576 1.096049 1.774908 0.000000 11 H 2.180143 2.519299 1.098299 1.770554 1.770562 12 H 2.213206 2.655234 2.778478 3.812354 3.054785 13 H 3.491503 4.023318 4.549476 5.510957 4.542274 14 H 4.062942 4.543796 5.347112 6.002548 5.325416 15 H 3.738027 4.148955 4.848772 5.077665 4.896655 16 C 2.712524 2.661104 3.461690 3.170112 3.970783 17 H 2.875441 2.735122 3.170101 2.562099 3.775813 18 H 2.955738 2.539586 3.970636 3.775705 4.648219 19 H 3.703648 3.746895 4.380620 4.021748 4.727763 20 H 2.335857 3.103169 2.661214 2.735115 2.539864 11 12 13 14 15 11 H 0.000000 12 H 2.621840 0.000000 13 H 4.805853 2.415085 0.000000 14 H 6.017182 4.290658 2.468393 0.000000 15 H 5.800847 5.109411 4.290642 2.415072 0.000000 16 C 4.380536 4.848689 5.347071 4.549505 2.778630 17 H 4.021672 5.077606 6.002528 5.510988 3.812457 18 H 4.727482 4.896503 5.325358 4.542381 3.055115 19 H 5.364355 5.800789 6.017157 4.805873 2.621967 20 H 3.747009 4.148924 4.543845 4.023374 2.655216 16 17 18 19 20 16 C 0.000000 17 H 1.096297 0.000000 18 H 1.096048 1.774901 0.000000 19 H 1.098297 1.770542 1.770569 0.000000 20 H 2.156306 2.494704 3.076548 2.519344 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4583293 2.1491370 1.2576554 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.3117557774 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.58D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000049 0.000009 -0.000133 Rot= 1.000000 0.000010 0.000001 0.000010 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) = -312.030142132 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046363350 -0.024494040 -0.021130283 2 6 0.000002581 -0.000000178 -0.000004060 3 6 0.000000941 0.000000956 0.000001238 4 6 0.000003076 0.000000401 -0.000000838 5 6 -0.000003072 0.000000761 -0.000002667 6 6 -0.046366566 0.024494293 0.021132063 7 1 -0.000001126 0.000000452 -0.000000940 8 6 -0.000002026 0.000000529 0.000003224 9 1 -0.000000300 -0.000000256 -0.000000146 10 1 -0.000000302 0.000000228 -0.000001028 11 1 -0.000000056 -0.000000174 -0.000000971 12 1 0.000000848 -0.000000968 -0.000000608 13 1 0.000001110 -0.000000228 -0.000002024 14 1 0.000000947 -0.000000598 -0.000000576 15 1 0.000000472 -0.000000638 0.000001117 16 6 0.000003080 0.000000611 0.000001339 17 1 -0.000001981 0.000000112 0.000001738 18 1 -0.000001267 -0.000001079 0.000000912 19 1 -0.000001073 -0.000000103 0.000001636 20 1 0.000001364 -0.000000083 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.046366566 RMS 0.010321822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055148822 RMS 0.006166280 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.22D-08 DEPred=-2.10D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.44D-03 DXMaxT set to 4.72D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00186 0.00317 0.00385 0.01088 0.01590 Eigenvalues --- 0.01905 0.01961 0.02407 0.02541 0.05047 Eigenvalues --- 0.05440 0.06896 0.06952 0.06976 0.06984 Eigenvalues --- 0.09946 0.12032 0.14682 0.14846 0.15491 Eigenvalues --- 0.15839 0.15973 0.16002 0.16046 0.16081 Eigenvalues --- 0.16186 0.16382 0.16674 0.20136 0.21968 Eigenvalues --- 0.23592 0.27509 0.29040 0.29463 0.30799 Eigenvalues --- 0.31546 0.33205 0.33337 0.34033 0.34046 Eigenvalues --- 0.34115 0.34196 0.34302 0.34452 0.34968 Eigenvalues --- 0.34990 0.35074 0.35133 0.37859 0.51775 Eigenvalues --- 0.57591 0.82232 1.519621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.11836680D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.21722 -0.21722 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026791 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83625 0.00051 -0.00000 -0.00000 -0.00001 2.83624 R2 3.40340 -0.05515 -0.00000 0.00000 -0.00000 3.40340 R3 2.88815 0.00000 0.00000 0.00000 0.00000 2.88816 R4 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 R5 2.53619 -0.00075 -0.00000 0.00000 0.00000 2.53619 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.76709 -0.00136 -0.00000 0.00000 0.00000 2.76709 R8 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05620 R9 2.53620 -0.00076 -0.00000 -0.00000 -0.00000 2.53620 R10 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05620 R11 2.83621 0.00050 -0.00001 -0.00000 -0.00001 2.83620 R12 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R13 2.07989 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 R14 2.88816 -0.00000 0.00001 -0.00000 0.00000 2.88816 R15 2.07169 -0.00000 0.00000 0.00000 0.00000 2.07169 R16 2.07123 0.00000 -0.00000 0.00000 0.00000 2.07123 R17 2.07548 0.00000 0.00000 0.00000 0.00000 2.07549 R18 2.07170 -0.00000 0.00000 -0.00000 -0.00000 2.07170 R19 2.07123 0.00000 -0.00000 0.00000 0.00000 2.07123 R20 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A1 1.97676 -0.00000 -0.00002 0.00000 -0.00002 1.97675 A2 1.90550 0.00000 0.00000 -0.00001 -0.00001 1.90549 A3 1.90465 0.00000 -0.00001 0.00001 0.00001 1.90466 A4 2.16622 -0.00237 0.00002 0.00000 0.00003 2.16624 A5 2.03103 0.00119 -0.00001 0.00000 -0.00001 2.03102 A6 2.08522 0.00118 -0.00001 -0.00000 -0.00001 2.08521 A7 2.14773 -0.00429 0.00001 -0.00001 0.00001 2.14773 A8 2.08591 0.00215 -0.00000 -0.00000 -0.00001 2.08590 A9 2.04945 0.00214 -0.00000 0.00001 0.00000 2.04945 A10 2.14773 -0.00429 0.00000 -0.00001 -0.00000 2.14772 A11 2.04943 0.00214 -0.00000 0.00001 0.00001 2.04944 A12 2.08593 0.00215 0.00000 -0.00000 -0.00000 2.08593 A13 2.16623 -0.00238 0.00002 -0.00000 0.00002 2.16625 A14 2.08520 0.00119 -0.00000 -0.00001 -0.00001 2.08520 A15 2.03104 0.00120 -0.00002 0.00001 -0.00001 2.03103 A16 1.90545 0.00000 0.00001 0.00000 0.00001 1.90547 A17 1.97671 -0.00001 -0.00003 -0.00001 -0.00004 1.97667 A18 1.90470 0.00000 -0.00001 -0.00000 -0.00001 1.90469 A19 1.94110 0.00000 0.00000 -0.00000 0.00000 1.94110 A20 1.93827 0.00000 -0.00000 0.00000 0.00000 1.93828 A21 1.93981 -0.00000 -0.00000 0.00000 -0.00000 1.93981 A22 1.88692 -0.00000 0.00000 -0.00000 0.00000 1.88693 A23 1.87737 -0.00000 0.00000 -0.00000 0.00000 1.87737 A24 1.87768 -0.00000 -0.00000 -0.00000 -0.00001 1.87767 A25 1.94109 0.00000 0.00000 0.00000 0.00000 1.94109 A26 1.93828 0.00000 0.00000 0.00001 0.00001 1.93829 A27 1.93984 0.00000 -0.00000 0.00000 0.00000 1.93984 A28 1.88691 -0.00000 0.00000 -0.00000 -0.00000 1.88691 A29 1.87734 -0.00000 0.00000 -0.00001 -0.00001 1.87734 A30 1.87769 -0.00000 -0.00000 -0.00001 -0.00001 1.87769 D1 2.38120 -0.00008 -0.00022 0.00001 -0.00021 2.38099 D2 -0.80136 0.00008 -0.00018 0.00003 -0.00015 -0.80150 D3 -1.77597 -0.00008 -0.00024 0.00003 -0.00022 -1.77619 D4 1.32466 0.00008 -0.00020 0.00005 -0.00016 1.32451 D5 3.13848 -0.00000 -0.00004 -0.00005 -0.00009 3.13839 D6 -1.04247 -0.00000 -0.00004 -0.00004 -0.00008 -1.04255 D7 1.04729 -0.00000 -0.00005 -0.00004 -0.00009 1.04721 D8 1.01199 -0.00000 -0.00003 -0.00005 -0.00008 1.01191 D9 3.11423 0.00000 -0.00002 -0.00005 -0.00007 3.11416 D10 -1.07919 0.00000 -0.00003 -0.00004 -0.00007 -1.07927 D11 -0.01632 0.00019 0.00000 0.00000 0.00000 -0.01631 D12 3.10957 0.00032 0.00003 0.00002 0.00005 3.10962 D13 -3.11575 0.00003 -0.00004 -0.00002 -0.00006 -3.11581 D14 0.01014 0.00017 -0.00001 -0.00000 -0.00001 0.01012 D15 -0.12864 0.00047 0.00013 -0.00001 0.00011 -0.12852 D16 3.02825 0.00033 0.00013 0.00001 0.00014 3.02839 D17 3.02835 0.00033 0.00010 -0.00003 0.00007 3.02842 D18 -0.09794 0.00019 0.00010 -0.00001 0.00009 -0.09785 D19 -0.01639 0.00019 0.00006 0.00001 0.00007 -0.01632 D20 -3.11590 0.00003 0.00000 0.00002 0.00003 -3.11587 D21 3.10960 0.00032 0.00005 -0.00001 0.00004 3.10965 D22 0.01009 0.00017 0.00000 0.00000 0.00001 0.01010 D23 -1.77585 -0.00008 -0.00031 -0.00001 -0.00032 -1.77617 D24 2.38133 -0.00008 -0.00029 -0.00000 -0.00029 2.38104 D25 1.32485 0.00008 -0.00026 -0.00002 -0.00028 1.32457 D26 -0.80116 0.00008 -0.00023 -0.00001 -0.00025 -0.80141 D27 3.13860 -0.00000 -0.00004 -0.00003 -0.00007 3.13854 D28 -1.04232 0.00000 -0.00003 -0.00003 -0.00006 -1.04238 D29 1.04740 -0.00000 -0.00004 -0.00003 -0.00007 1.04733 D30 1.01218 -0.00000 -0.00002 -0.00003 -0.00005 1.01213 D31 3.11444 0.00000 -0.00002 -0.00003 -0.00005 3.11440 D32 -1.07902 -0.00000 -0.00002 -0.00003 -0.00005 -1.07908 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.297739D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.801 -DE/DX = -0.0551 ! ! R3 R(1,16) 1.5283 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3421 -DE/DX = -0.0008 ! ! R6 R(2,15) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4643 -DE/DX = -0.0014 ! ! R8 R(3,14) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3421 -DE/DX = -0.0008 ! ! R10 R(4,13) 1.0881 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5009 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(6,7) 1.1006 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5283 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0963 -DE/DX = 0.0 ! ! R16 R(8,10) 1.096 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0983 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0963 -DE/DX = 0.0 ! ! R19 R(16,18) 1.096 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.2602 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.1769 -DE/DX = 0.0 ! ! A3 A(16,1,20) 109.1287 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.115 -DE/DX = -0.0024 ! ! A5 A(1,2,15) 116.3697 -DE/DX = 0.0012 ! ! A6 A(3,2,15) 119.4744 -DE/DX = 0.0012 ! ! A7 A(2,3,4) 123.0557 -DE/DX = -0.0043 ! ! A8 A(2,3,14) 119.5136 -DE/DX = 0.0021 ! ! A9 A(4,3,14) 117.4249 -DE/DX = 0.0021 ! ! A10 A(3,4,5) 123.0557 -DE/DX = -0.0043 ! ! A11 A(3,4,13) 117.4236 -DE/DX = 0.0021 ! ! A12 A(5,4,13) 119.515 -DE/DX = 0.0022 ! ! A13 A(4,5,6) 124.1158 -DE/DX = -0.0024 ! ! A14 A(4,5,12) 119.4734 -DE/DX = 0.0012 ! ! A15 A(6,5,12) 116.37 -DE/DX = 0.0012 ! ! A16 A(5,6,7) 109.1743 -DE/DX = 0.0 ! ! A17 A(5,6,8) 113.2569 -DE/DX = 0.0 ! ! A18 A(7,6,8) 109.1313 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.2167 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.0549 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.1431 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.1128 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5653 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.5832 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2162 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.0553 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.1448 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1118 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5638 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.584 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 136.4327 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -45.9143 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -101.7555 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 75.8975 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 179.8216 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.7289 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 60.0055 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 57.9829 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 178.4324 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -61.8333 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.9348 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 178.1653 -DE/DX = 0.0003 ! ! D13 D(15,2,3,4) -178.5194 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.5808 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -7.3703 -DE/DX = 0.0005 ! ! D16 D(2,3,4,13) 173.5062 -DE/DX = 0.0003 ! ! D17 D(14,3,4,5) 173.512 -DE/DX = 0.0003 ! ! D18 D(14,3,4,13) -5.6116 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) -0.939 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -178.5277 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 178.1671 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 0.5784 -DE/DX = 0.0002 ! ! D23 D(4,5,6,7) -101.7489 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 136.4401 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 75.9081 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -45.9029 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) 179.8288 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -59.7204 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 60.0116 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 57.9937 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.4445 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -61.8235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02534420 RMS(Int)= 0.00163373 Iteration 2 RMS(Cart)= 0.00011318 RMS(Int)= 0.00163289 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00163289 Iteration 1 RMS(Cart)= 0.00061965 RMS(Int)= 0.00003992 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00004039 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170987 0.028083 -0.005549 2 6 0 -0.030864 0.245592 1.472402 3 6 0 1.126371 0.147227 2.146351 4 6 0 2.401106 -0.207521 1.516335 5 6 0 2.510163 -0.606800 0.238928 6 6 0 1.351330 -0.762218 -0.701377 7 1 0 1.096554 -1.829455 -0.787838 8 6 0 1.625340 -0.198170 -2.095154 9 1 0 0.759724 -0.331828 -2.754471 10 1 0 1.855985 0.872316 -2.048387 11 1 0 2.480840 -0.701665 -2.565130 12 1 0 3.491046 -0.878046 -0.154898 13 1 0 3.294402 -0.152233 2.135139 14 1 0 1.139421 0.352178 3.214892 15 1 0 -0.937060 0.538328 2.005246 16 6 0 -1.394225 -0.808544 -0.379162 17 1 0 -1.465861 -0.943788 -1.464724 18 1 0 -1.349931 -1.800207 0.085560 19 1 0 -2.321890 -0.325903 -0.043372 20 1 0 -0.233767 1.004140 -0.510274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500429 0.000000 3 C 2.515553 1.342786 0.000000 4 C 2.997884 2.474211 1.465509 0.000000 5 C 2.766119 2.950398 2.474207 1.342791 0.000000 6 C 1.851000 2.766127 2.997875 2.515545 1.500407 7 H 2.380984 3.268880 3.538026 3.105115 2.132469 8 C 2.764856 3.958206 4.284698 3.693880 2.529393 9 H 2.924437 4.338768 4.937812 4.577049 3.478518 10 H 2.999089 4.043383 4.319019 3.764366 2.801347 11 H 3.757150 4.848465 4.975264 4.112042 2.805815 12 H 3.775429 4.039123 3.455231 2.104897 1.091240 13 H 4.077252 3.413924 2.188644 1.088096 2.101733 14 H 3.491912 2.101713 1.088097 2.188654 3.413932 15 H 2.211451 1.091242 2.104903 3.455240 4.039127 16 C 1.528346 2.529476 3.693930 4.284702 3.958153 17 H 2.179547 3.478585 4.577100 4.937838 4.338751 18 H 2.177350 2.801529 3.764496 4.319033 4.043274 19 H 2.180165 2.805883 4.112084 4.975278 4.848436 20 H 1.100624 2.132504 3.105146 3.538053 3.268881 6 7 8 9 10 6 C 0.000000 7 H 1.100628 0.000000 8 C 1.528348 2.156335 0.000000 9 H 2.179548 2.494792 1.096292 0.000000 10 H 2.177341 3.076571 1.096049 1.774910 0.000000 11 H 2.180146 2.519311 1.098301 1.770557 1.770559 12 H 2.211434 2.653184 2.776272 3.810021 3.053276 13 H 3.491911 4.023358 4.547885 5.510458 4.540996 14 H 4.077247 4.558860 5.360558 6.020409 5.337238 15 H 3.775441 4.188472 4.890972 5.127490 4.934024 16 C 2.764785 2.722728 3.526323 3.241735 4.021873 17 H 2.924420 2.794378 3.241746 2.644082 3.830608 18 H 2.998916 2.597877 4.021725 3.830477 4.687644 19 H 3.757111 3.807972 4.450478 4.104441 4.786487 20 H 2.380981 3.142619 2.722806 2.794325 2.598121 11 12 13 14 15 11 H 0.000000 12 H 2.619321 0.000000 13 H 4.801696 2.410341 0.000000 14 H 6.026494 4.289414 2.462567 0.000000 15 H 5.840202 5.126447 4.289408 2.410326 0.000000 16 C 4.450394 4.890909 5.360567 4.547951 2.776412 17 H 4.104384 5.127465 6.020439 5.510520 3.810117 18 H 4.786205 4.933888 5.337268 4.541184 3.053589 19 H 5.437525 5.840165 6.026509 4.801744 2.619443 20 H 3.808056 4.188454 4.558880 4.023377 2.653195 16 17 18 19 20 16 C 0.000000 17 H 1.096297 0.000000 18 H 1.096049 1.774901 0.000000 19 H 1.098299 1.770540 1.770565 0.000000 20 H 2.156311 2.494685 3.076557 2.519379 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3945616 2.1533278 1.2418262 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.7460064879 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.94D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001410 -0.000003 -0.003135 Rot= 1.000000 0.000084 0.000023 0.000153 Ang= 0.02 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) = -312.024466649 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047974003 -0.024604092 -0.021786685 2 6 0.001380146 -0.000358501 -0.000587087 3 6 0.000180570 -0.000162448 -0.000597844 4 6 -0.000609682 0.000037887 -0.000202666 5 6 -0.001301388 0.000381250 0.000733786 6 6 -0.047820257 0.024649437 0.022073001 7 1 -0.001195670 0.000510777 0.000400093 8 6 -0.001878506 0.001089233 0.000998900 9 1 0.000014389 -0.000007769 -0.000045686 10 1 0.000030300 -0.000003844 -0.000132075 11 1 0.000110152 -0.000195828 0.000238201 12 1 0.000165206 -0.000062150 -0.000044363 13 1 0.000010402 0.000026974 0.000082880 14 1 0.000068360 -0.000004746 0.000057909 15 1 -0.000135196 0.000070413 0.000099070 16 6 0.002006467 -0.001052221 -0.000756076 17 1 -0.000043456 0.000000986 -0.000007905 18 1 -0.000124283 -0.000024635 -0.000044619 19 1 0.000109235 0.000259054 0.000171283 20 1 0.001059207 -0.000549778 -0.000650115 ------------------------------------------------------------------- Cartesian Forces: Max 0.047974003 RMS 0.010633402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061682996 RMS 0.006922967 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.00317 0.00385 0.01088 0.01590 Eigenvalues --- 0.01905 0.01961 0.02407 0.02541 0.05047 Eigenvalues --- 0.05440 0.06896 0.06952 0.06976 0.06984 Eigenvalues --- 0.09946 0.12031 0.14682 0.14846 0.15491 Eigenvalues --- 0.15839 0.15973 0.16002 0.16046 0.16081 Eigenvalues --- 0.16186 0.16382 0.16674 0.20136 0.21968 Eigenvalues --- 0.23592 0.27509 0.29038 0.29462 0.30798 Eigenvalues --- 0.31549 0.33206 0.33337 0.34033 0.34046 Eigenvalues --- 0.34115 0.34196 0.34302 0.34452 0.34968 Eigenvalues --- 0.34990 0.35074 0.35133 0.37859 0.51775 Eigenvalues --- 0.57581 0.82206 1.519621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.90231799D-04 EMin= 1.86002978D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05946961 RMS(Int)= 0.00085153 Iteration 2 RMS(Cart)= 0.00164242 RMS(Int)= 0.00006395 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00006395 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83540 -0.00018 0.00000 -0.00491 -0.00488 2.83052 R2 3.49788 -0.06168 0.00000 0.00000 0.00000 3.49788 R3 2.88816 -0.00096 0.00000 -0.00295 -0.00295 2.88521 R4 2.07988 -0.00025 0.00000 -0.00183 -0.00183 2.07804 R5 2.53750 -0.00109 0.00000 -0.00088 -0.00093 2.53657 R6 2.06215 0.00018 0.00000 0.00096 0.00096 2.06311 R7 2.76941 -0.00193 0.00000 -0.00293 -0.00301 2.76640 R8 2.05620 0.00006 0.00000 0.00014 0.00014 2.05635 R9 2.53751 -0.00109 0.00000 -0.00096 -0.00100 2.53650 R10 2.05620 0.00006 0.00000 0.00015 0.00015 2.05636 R11 2.83536 -0.00018 0.00000 -0.00487 -0.00484 2.83051 R12 2.06214 0.00018 0.00000 0.00096 0.00096 2.06311 R13 2.07988 -0.00025 0.00000 -0.00186 -0.00186 2.07802 R14 2.88816 -0.00095 0.00000 -0.00282 -0.00282 2.88534 R15 2.07169 0.00002 0.00000 0.00029 0.00029 2.07198 R16 2.07123 -0.00000 0.00000 -0.00030 -0.00030 2.07093 R17 2.07549 0.00007 0.00000 0.00079 0.00079 2.07628 R18 2.07170 0.00001 0.00000 0.00024 0.00024 2.07194 R19 2.07123 -0.00000 0.00000 -0.00024 -0.00024 2.07099 R20 2.07548 0.00007 0.00000 0.00078 0.00078 2.07626 A1 1.97675 0.00217 0.00000 0.00673 0.00666 1.98341 A2 1.90549 -0.00018 0.00000 0.00867 0.00857 1.91406 A3 1.90466 0.00022 0.00000 0.00629 0.00619 1.91085 A4 2.17032 -0.00303 0.00000 0.00275 0.00260 2.17292 A5 2.02897 0.00151 0.00000 -0.00074 -0.00068 2.02829 A6 2.08317 0.00151 0.00000 -0.00170 -0.00164 2.08154 A7 2.15507 -0.00469 0.00000 0.00181 0.00155 2.15662 A8 2.08222 0.00241 0.00000 -0.00068 -0.00055 2.08167 A9 2.04579 0.00228 0.00000 -0.00110 -0.00097 2.04482 A10 2.15506 -0.00468 0.00000 0.00163 0.00137 2.15643 A11 2.04577 0.00228 0.00000 -0.00101 -0.00088 2.04490 A12 2.08225 0.00241 0.00000 -0.00061 -0.00048 2.08177 A13 2.17033 -0.00302 0.00000 0.00285 0.00269 2.17302 A14 2.08316 0.00151 0.00000 -0.00170 -0.00164 2.08152 A15 2.02898 0.00151 0.00000 -0.00083 -0.00077 2.02821 A16 1.90547 -0.00018 0.00000 0.00904 0.00894 1.91441 A17 1.97667 0.00217 0.00000 0.00651 0.00644 1.98311 A18 1.90469 0.00022 0.00000 0.00606 0.00595 1.91064 A19 1.94110 0.00012 0.00000 -0.00172 -0.00172 1.93938 A20 1.93828 0.00028 0.00000 0.00098 0.00098 1.93926 A21 1.93981 -0.00054 0.00000 0.00038 0.00038 1.94019 A22 1.88693 -0.00007 0.00000 0.00071 0.00071 1.88763 A23 1.87737 0.00014 0.00000 0.00021 0.00021 1.87758 A24 1.87767 0.00008 0.00000 -0.00053 -0.00053 1.87714 A25 1.94109 0.00011 0.00000 -0.00184 -0.00184 1.93925 A26 1.93829 0.00028 0.00000 0.00117 0.00117 1.93947 A27 1.93984 -0.00054 0.00000 0.00045 0.00045 1.94030 A28 1.88691 -0.00007 0.00000 0.00065 0.00065 1.88756 A29 1.87734 0.00015 0.00000 0.00012 0.00012 1.87746 A30 1.87769 0.00008 0.00000 -0.00054 -0.00054 1.87714 D1 2.38112 -0.00123 0.00000 -0.06597 -0.06601 2.31511 D2 -0.80163 -0.00119 0.00000 -0.05689 -0.05691 -0.85854 D3 -1.77606 0.00039 0.00000 -0.04711 -0.04709 -1.82314 D4 1.32438 0.00042 0.00000 -0.03802 -0.03799 1.28639 D5 3.13839 0.00059 0.00000 0.00630 0.00632 -3.13848 D6 -1.04255 0.00077 0.00000 0.00668 0.00670 -1.03585 D7 1.04721 0.00069 0.00000 0.00708 0.00709 1.05430 D8 1.01191 -0.00080 0.00000 -0.01388 -0.01390 0.99801 D9 3.11416 -0.00062 0.00000 -0.01351 -0.01352 3.10064 D10 -1.07927 -0.00070 0.00000 -0.01311 -0.01313 -1.09240 D11 -0.01662 -0.00035 0.00000 0.00551 0.00552 -0.01110 D12 3.10908 -0.00023 0.00000 0.00773 0.00775 3.11683 D13 -3.11586 -0.00039 0.00000 -0.00387 -0.00387 -3.11972 D14 0.00985 -0.00027 0.00000 -0.00164 -0.00163 0.00821 D15 -0.12930 -0.00007 0.00000 0.02578 0.02581 -0.10350 D16 3.02784 -0.00019 0.00000 0.02448 0.02450 3.05233 D17 3.02787 -0.00019 0.00000 0.02360 0.02361 3.05148 D18 -0.09818 -0.00030 0.00000 0.02230 0.02231 -0.07587 D19 -0.01663 -0.00035 0.00000 0.00663 0.00663 -0.01000 D20 -3.11591 -0.00038 0.00000 -0.00270 -0.00269 -3.11861 D21 3.10911 -0.00023 0.00000 0.00795 0.00797 3.11707 D22 0.00982 -0.00027 0.00000 -0.00137 -0.00136 0.00846 D23 -1.77604 0.00039 0.00000 -0.04875 -0.04873 -1.82477 D24 2.38117 -0.00123 0.00000 -0.06743 -0.06747 2.31371 D25 1.32444 0.00043 0.00000 -0.03972 -0.03969 1.28475 D26 -0.80154 -0.00119 0.00000 -0.05840 -0.05842 -0.85996 D27 3.13854 0.00059 0.00000 0.00561 0.00562 -3.13903 D28 -1.04238 0.00077 0.00000 0.00600 0.00602 -1.03636 D29 1.04733 0.00069 0.00000 0.00624 0.00625 1.05358 D30 1.01213 -0.00080 0.00000 -0.01473 -0.01475 0.99738 D31 3.11440 -0.00062 0.00000 -0.01433 -0.01435 3.10005 D32 -1.07908 -0.00070 0.00000 -0.01410 -0.01412 -1.09319 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.180770 0.001800 NO RMS Displacement 0.059440 0.001200 NO Predicted change in Energy=-1.540584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176263 0.027401 -0.016421 2 6 0 -0.024611 0.293205 1.449828 3 6 0 1.127826 0.177512 2.128253 4 6 0 2.389718 -0.240114 1.514852 5 6 0 2.494210 -0.657602 0.243457 6 6 0 1.345228 -0.765216 -0.711423 7 1 0 1.064427 -1.821119 -0.835649 8 6 0 1.627052 -0.149131 -2.079744 9 1 0 0.760125 -0.248145 -2.743692 10 1 0 1.869098 0.915985 -1.990775 11 1 0 2.477984 -0.642535 -2.569290 12 1 0 3.467816 -0.973706 -0.136133 13 1 0 3.278671 -0.216669 2.142021 14 1 0 1.146249 0.414703 3.190101 15 1 0 -0.920895 0.630630 1.973981 16 6 0 -1.376723 -0.851851 -0.358307 17 1 0 -1.446406 -1.022163 -1.439181 18 1 0 -1.305966 -1.826873 0.137044 19 1 0 -2.316539 -0.383410 -0.035079 20 1 0 -0.253304 0.980582 -0.559328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497844 0.000000 3 C 2.514520 1.342295 0.000000 4 C 3.000104 2.473387 1.463914 0.000000 5 C 2.769150 2.950224 2.473233 1.342260 0.000000 6 C 1.851000 2.769064 2.999960 2.514556 1.497844 7 H 2.372229 3.298450 3.575368 3.127431 2.136005 8 C 2.745981 3.921929 4.250079 3.675740 2.531357 9 H 2.896680 4.300521 4.904309 4.559697 3.478184 10 H 2.978449 3.976398 4.249850 3.727873 2.803343 11 H 3.743124 4.826168 4.956039 4.104869 2.812834 12 H 3.780986 4.039478 3.453738 2.103855 1.091750 13 H 4.081056 3.413323 2.186711 1.088177 2.101035 14 H 3.490104 2.101005 1.088172 2.186655 3.413144 15 H 2.209087 1.091750 2.103895 3.453861 4.039456 16 C 1.526785 2.531544 3.676321 4.250768 3.922241 17 H 2.176946 3.478228 4.559877 4.904464 4.300306 18 H 2.176720 2.803570 3.729050 4.251381 3.977419 19 H 2.179425 2.813483 4.105884 4.956982 4.826600 20 H 1.099654 2.135766 3.126586 3.574618 3.298022 6 7 8 9 10 6 C 0.000000 7 H 1.099642 0.000000 8 C 1.526856 2.158672 0.000000 9 H 2.177115 2.491481 1.096446 0.000000 10 H 2.176607 3.077913 1.095889 1.775360 0.000000 11 H 2.179417 2.528381 1.098721 1.771157 1.770425 12 H 2.209029 2.642671 2.801064 3.828498 3.092980 13 H 3.490165 4.042729 4.533841 5.496750 4.511076 14 H 4.080893 4.605676 5.321687 5.983173 5.255024 15 H 3.780885 4.224523 4.851057 5.084734 4.856417 16 C 2.746127 2.669560 3.532680 3.258933 4.040489 17 H 2.896355 2.703121 3.258627 2.677618 3.879851 18 H 2.979235 2.562212 4.041233 3.880690 4.704457 19 H 3.743227 3.760166 4.448309 4.101310 4.799243 20 H 2.371971 3.108423 2.669018 2.703378 2.560821 11 12 13 14 15 11 H 0.000000 12 H 2.647583 0.000000 13 H 4.797803 2.408084 0.000000 14 H 6.005152 4.287329 2.458521 0.000000 15 H 5.815036 5.127111 4.287483 2.408040 0.000000 16 C 4.448710 4.851162 5.322386 4.534396 2.800910 17 H 4.101476 5.084276 5.983326 5.496972 3.828520 18 H 4.800539 4.857110 5.256576 4.512114 3.092238 19 H 5.429256 5.815275 6.006159 4.798923 2.648097 20 H 3.759573 4.224343 4.604949 4.041929 2.643067 16 17 18 19 20 16 C 0.000000 17 H 1.096426 0.000000 18 H 1.095923 1.775321 0.000000 19 H 1.098712 1.771056 1.770443 0.000000 20 H 2.158770 2.491711 3.078122 2.528289 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917861 2.1573537 1.2588323 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.2628346255 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.80D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001088 0.001376 -0.004213 Rot= 1.000000 0.000370 0.000092 0.000655 Ang= 0.09 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 Symmetry not 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) = -312.024618848 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049546164 -0.026128051 -0.022648574 2 6 -0.000090236 0.000106585 0.000103492 3 6 0.000060590 0.000015785 0.000030484 4 6 -0.000045790 -0.000003712 0.000083144 5 6 0.000142133 -0.000124633 -0.000052096 6 6 -0.049601663 0.026129185 0.022493529 7 1 -0.000089477 0.000024735 0.000043491 8 6 0.000001516 -0.000037633 -0.000028633 9 1 0.000040929 0.000010884 -0.000006383 10 1 0.000006622 -0.000002158 0.000015536 11 1 0.000004736 -0.000000031 -0.000008320 12 1 -0.000001749 0.000017708 0.000008126 13 1 0.000001035 0.000004315 0.000003923 14 1 0.000004002 0.000002945 0.000009682 15 1 0.000015528 0.000000136 0.000005051 16 6 -0.000043478 0.000008233 -0.000031552 17 1 -0.000031339 -0.000011926 0.000021475 18 1 0.000026188 0.000030998 0.000009591 19 1 -0.000008523 0.000004852 0.000014174 20 1 0.000062813 -0.000048216 -0.000066140 ------------------------------------------------------------------- Cartesian Forces: Max 0.049601663 RMS 0.011029951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058861127 RMS 0.006581527 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.54D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 7.9339D-01 4.9807D-01 Trust test= 9.88D-01 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00317 0.00385 0.01088 0.01587 Eigenvalues --- 0.01904 0.01958 0.02400 0.02541 0.05020 Eigenvalues --- 0.05375 0.06878 0.06961 0.06970 0.06996 Eigenvalues --- 0.09997 0.12137 0.14722 0.14891 0.15500 Eigenvalues --- 0.15833 0.15974 0.16003 0.16046 0.16080 Eigenvalues --- 0.16186 0.16369 0.16677 0.20180 0.21961 Eigenvalues --- 0.23620 0.27481 0.29059 0.29472 0.30846 Eigenvalues --- 0.31564 0.33214 0.33363 0.34034 0.34046 Eigenvalues --- 0.34116 0.34199 0.34302 0.34454 0.34973 Eigenvalues --- 0.34991 0.35075 0.35134 0.37866 0.51778 Eigenvalues --- 0.57670 0.83890 1.519851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.90349515D-06 EMin= 1.86290361D-03 Quartic linear search produced a step of 0.04437. Iteration 1 RMS(Cart)= 0.01961117 RMS(Int)= 0.00008882 Iteration 2 RMS(Cart)= 0.00016537 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001082 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83052 0.00064 -0.00022 0.00040 0.00019 2.83071 R2 3.49788 -0.05886 0.00000 0.00000 -0.00000 3.49788 R3 2.88521 0.00002 -0.00013 0.00035 0.00022 2.88543 R4 2.07804 -0.00001 -0.00008 -0.00013 -0.00021 2.07783 R5 2.53657 -0.00076 -0.00004 0.00011 0.00007 2.53664 R6 2.06311 -0.00001 0.00004 -0.00004 0.00000 2.06311 R7 2.76640 -0.00142 -0.00013 -0.00011 -0.00026 2.76614 R8 2.05635 0.00001 0.00001 0.00003 0.00004 2.05638 R9 2.53650 -0.00069 -0.00004 0.00014 0.00008 2.53659 R10 2.05636 0.00000 0.00001 -0.00000 0.00001 2.05636 R11 2.83051 0.00063 -0.00021 0.00020 -0.00001 2.83050 R12 2.06311 -0.00001 0.00004 -0.00002 0.00002 2.06313 R13 2.07802 -0.00001 -0.00008 -0.00010 -0.00018 2.07784 R14 2.88534 0.00002 -0.00013 0.00039 0.00026 2.88560 R15 2.07198 -0.00003 0.00001 0.00000 0.00001 2.07200 R16 2.07093 0.00000 -0.00001 -0.00002 -0.00003 2.07090 R17 2.07628 0.00001 0.00004 0.00001 0.00005 2.07633 R18 2.07194 -0.00002 0.00001 0.00005 0.00006 2.07201 R19 2.07099 -0.00002 -0.00001 -0.00007 -0.00008 2.07091 R20 2.07626 0.00001 0.00003 0.00003 0.00007 2.07633 A1 1.98341 -0.00018 0.00030 -0.00101 -0.00071 1.98270 A2 1.91406 0.00012 0.00038 -0.00027 0.00011 1.91417 A3 1.91085 0.00001 0.00027 -0.00081 -0.00054 1.91031 A4 2.17292 -0.00255 0.00012 0.00091 0.00099 2.17391 A5 2.02829 0.00130 -0.00003 -0.00066 -0.00068 2.02761 A6 2.08154 0.00126 -0.00007 -0.00015 -0.00021 2.08132 A7 2.15662 -0.00452 0.00007 0.00039 0.00041 2.15703 A8 2.08167 0.00227 -0.00002 -0.00020 -0.00020 2.08148 A9 2.04482 0.00225 -0.00004 -0.00018 -0.00020 2.04462 A10 2.15643 -0.00447 0.00006 0.00039 0.00040 2.15684 A11 2.04490 0.00222 -0.00004 -0.00019 -0.00020 2.04470 A12 2.08177 0.00225 -0.00002 -0.00020 -0.00020 2.08157 A13 2.17302 -0.00252 0.00012 0.00078 0.00087 2.17389 A14 2.08152 0.00124 -0.00007 -0.00005 -0.00011 2.08142 A15 2.02821 0.00128 -0.00003 -0.00065 -0.00067 2.02753 A16 1.91441 0.00009 0.00040 -0.00023 0.00016 1.91457 A17 1.98311 -0.00018 0.00029 -0.00131 -0.00103 1.98208 A18 1.91064 0.00004 0.00026 -0.00069 -0.00043 1.91022 A19 1.93938 0.00005 -0.00008 -0.00002 -0.00010 1.93928 A20 1.93926 -0.00003 0.00004 -0.00027 -0.00022 1.93903 A21 1.94019 0.00000 0.00002 -0.00000 0.00002 1.94020 A22 1.88763 -0.00000 0.00003 0.00011 0.00015 1.88778 A23 1.87758 -0.00002 0.00001 0.00019 0.00020 1.87778 A24 1.87714 0.00000 -0.00002 0.00001 -0.00002 1.87712 A25 1.93925 0.00007 -0.00008 0.00016 0.00008 1.93933 A26 1.93947 -0.00006 0.00005 -0.00042 -0.00037 1.93910 A27 1.94030 -0.00001 0.00002 -0.00001 0.00001 1.94031 A28 1.88756 0.00000 0.00003 0.00006 0.00009 1.88765 A29 1.87746 -0.00001 0.00001 0.00022 0.00023 1.87769 A30 1.87714 0.00001 -0.00002 -0.00000 -0.00003 1.87711 D1 2.31511 -0.00009 -0.00293 -0.01500 -0.01793 2.29718 D2 -0.85854 0.00023 -0.00253 -0.01149 -0.01401 -0.87256 D3 -1.82314 -0.00011 -0.00209 -0.01697 -0.01906 -1.84220 D4 1.28639 0.00020 -0.00169 -0.01346 -0.01515 1.27124 D5 -3.13848 0.00002 0.00028 -0.00269 -0.00241 -3.14089 D6 -1.03585 0.00002 0.00030 -0.00279 -0.00249 -1.03834 D7 1.05430 -0.00000 0.00031 -0.00307 -0.00276 1.05154 D8 0.99801 -0.00001 -0.00062 -0.00102 -0.00164 0.99638 D9 3.10064 -0.00001 -0.00060 -0.00112 -0.00172 3.09892 D10 -1.09240 -0.00004 -0.00058 -0.00140 -0.00198 -1.09438 D11 -0.01110 0.00045 0.00024 0.00156 0.00181 -0.00930 D12 3.11683 0.00065 0.00034 0.00280 0.00315 3.11998 D13 -3.11972 0.00013 -0.00017 -0.00204 -0.00221 -3.12193 D14 0.00821 0.00033 -0.00007 -0.00080 -0.00087 0.00734 D15 -0.10350 0.00081 0.00115 0.00892 0.01007 -0.09343 D16 3.05233 0.00061 0.00109 0.00832 0.00941 3.06174 D17 3.05148 0.00061 0.00105 0.00770 0.00876 3.06024 D18 -0.07587 0.00042 0.00099 0.00711 0.00810 -0.06777 D19 -0.01000 0.00046 0.00029 0.00204 0.00234 -0.00766 D20 -3.11861 0.00013 -0.00012 -0.00110 -0.00122 -3.11982 D21 3.11707 0.00066 0.00035 0.00265 0.00301 3.12008 D22 0.00846 0.00033 -0.00006 -0.00049 -0.00055 0.00792 D23 -1.82477 -0.00009 -0.00216 -0.01746 -0.01962 -1.84439 D24 2.31371 -0.00008 -0.00299 -0.01546 -0.01846 2.29525 D25 1.28475 0.00023 -0.00176 -0.01440 -0.01616 1.26859 D26 -0.85996 0.00024 -0.00259 -0.01240 -0.01499 -0.87495 D27 -3.13903 0.00001 0.00025 -0.00128 -0.00103 -3.14007 D28 -1.03636 0.00002 0.00027 -0.00134 -0.00107 -1.03743 D29 1.05358 -0.00000 0.00028 -0.00151 -0.00123 1.05235 D30 0.99738 -0.00001 -0.00065 0.00046 -0.00020 0.99718 D31 3.10005 0.00000 -0.00064 0.00041 -0.00023 3.09982 D32 -1.09319 -0.00002 -0.00063 0.00023 -0.00039 -1.09359 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.054861 0.001800 NO RMS Displacement 0.019618 0.001200 NO Predicted change in Energy=-5.754727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179840 0.024701 -0.021064 2 6 0 -0.023387 0.307134 1.441671 3 6 0 1.127868 0.187116 2.121419 4 6 0 2.385483 -0.250320 1.513385 5 6 0 2.488650 -0.672758 0.243471 6 6 0 1.343071 -0.764220 -0.717156 7 1 0 1.058715 -1.817296 -0.855627 8 6 0 1.634660 -0.133340 -2.076817 9 1 0 0.770870 -0.221258 -2.746405 10 1 0 1.880303 0.929680 -1.973932 11 1 0 2.486425 -0.624255 -2.567473 12 1 0 3.459300 -1.002737 -0.131886 13 1 0 3.272611 -0.237397 2.143443 14 1 0 1.148321 0.434848 3.180839 15 1 0 -0.916464 0.657716 1.962659 16 6 0 -1.376761 -0.865506 -0.347166 17 1 0 -1.452263 -1.046303 -1.425978 18 1 0 -1.296097 -1.835305 0.156752 19 1 0 -2.317556 -0.400355 -0.021923 20 1 0 -0.266210 0.971340 -0.573698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497945 0.000000 3 C 2.515295 1.342330 0.000000 4 C 3.001841 2.473570 1.463779 0.000000 5 C 2.770788 2.950627 2.473418 1.342303 0.000000 6 C 1.851000 2.770477 3.001476 2.515160 1.497839 7 H 2.371385 3.310850 3.589603 3.134955 2.136047 8 C 2.746545 3.914447 4.240839 3.669737 2.530614 9 H 2.896866 4.295349 4.897951 4.555615 3.477640 10 H 2.979408 3.959538 4.229593 3.716044 2.802636 11 H 3.743570 4.820776 4.948708 4.099198 2.811364 12 H 3.783022 4.039920 3.453796 2.103837 1.091761 13 H 4.083283 3.413590 2.186462 1.088180 2.100958 14 H 3.490618 2.100932 1.088192 2.186419 3.413415 15 H 2.208728 1.091752 2.103797 3.453871 4.039872 16 C 1.526902 2.531135 3.670843 4.242002 3.915023 17 H 2.177130 3.478059 4.556580 4.899157 4.296207 18 H 2.176527 2.803722 3.718294 4.231626 3.960220 19 H 2.179564 2.811736 4.099997 4.949571 4.821229 20 H 1.099541 2.135848 3.134026 3.588850 3.310601 6 7 8 9 10 6 C 0.000000 7 H 1.099547 0.000000 8 C 1.526994 2.158408 0.000000 9 H 2.177171 2.491031 1.096453 0.000000 10 H 2.176557 3.077579 1.095873 1.775447 0.000000 11 H 2.179569 2.528264 1.098747 1.771314 1.770421 12 H 2.208587 2.636307 2.804981 3.830675 3.101709 13 H 3.490514 4.048683 4.528168 5.492684 4.500374 14 H 4.082898 4.623120 5.310585 5.975380 5.229945 15 H 3.782699 4.239074 4.842661 5.078875 4.836591 16 C 2.746751 2.663828 3.549143 3.283858 4.059252 17 H 2.897567 2.687888 3.284233 2.714138 3.912896 18 H 2.979287 2.563274 4.058923 3.912266 4.719584 19 H 3.743786 3.755261 4.462499 4.122288 4.816778 20 H 2.371189 3.100226 2.663267 2.686723 2.563183 11 12 13 14 15 11 H 0.000000 12 H 2.649872 0.000000 13 H 4.791709 2.407845 0.000000 14 H 5.996275 4.287356 2.457786 0.000000 15 H 5.809062 5.127527 4.287454 2.407690 0.000000 16 C 4.462306 4.842795 5.311714 4.529214 2.804883 17 H 4.122426 5.079372 5.976581 5.493597 3.830617 18 H 4.816173 4.836350 5.231954 4.502652 3.101705 19 H 5.441341 5.809218 5.997109 4.792447 2.649743 20 H 3.754739 4.239293 4.622462 4.047873 2.637100 16 17 18 19 20 16 C 0.000000 17 H 1.096460 0.000000 18 H 1.095879 1.775373 0.000000 19 H 1.098746 1.771257 1.770419 0.000000 20 H 2.158389 2.490780 3.077578 2.528641 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3813802 2.1606547 1.2625136 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.2575348475 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.80D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000875 0.000204 -0.002215 Rot= 1.000000 0.000107 0.000028 0.000149 Ang= 0.02 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 Symmetry not 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) = -312.024626383 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049569066 -0.025790953 -0.022582617 2 6 -0.000088101 0.000027130 0.000032974 3 6 -0.000010346 0.000004583 0.000003489 4 6 -0.000014080 -0.000022674 0.000006138 5 6 0.000066117 -0.000083492 -0.000021417 6 6 -0.049540889 0.025834325 0.022528891 7 1 -0.000030728 0.000006154 0.000037517 8 6 0.000037205 -0.000018280 -0.000031697 9 1 0.000018919 0.000003437 -0.000005352 10 1 -0.000003503 0.000002084 0.000002872 11 1 -0.000007345 0.000008301 -0.000003960 12 1 -0.000002830 0.000013881 0.000011847 13 1 0.000001804 -0.000001344 0.000000413 14 1 0.000000643 0.000013081 -0.000006642 15 1 0.000014724 0.000025900 0.000000307 16 6 -0.000060106 -0.000019536 0.000024801 17 1 -0.000001144 0.000004924 0.000022132 18 1 0.000006519 0.000002567 0.000007050 19 1 0.000007159 -0.000001433 -0.000001104 20 1 0.000036917 -0.000008655 -0.000025642 ------------------------------------------------------------------- Cartesian Forces: Max 0.049569066 RMS 0.011001167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058720361 RMS 0.006564680 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.53D-06 DEPred=-5.75D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.3766D-01 1.5671D-01 Trust test= 1.31D+00 RLast= 5.22D-02 DXMaxT set to 4.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00105 0.00317 0.00387 0.01086 0.01585 Eigenvalues --- 0.01900 0.01966 0.02381 0.02535 0.05030 Eigenvalues --- 0.05465 0.06888 0.06962 0.06975 0.06998 Eigenvalues --- 0.09989 0.12103 0.14702 0.14894 0.15482 Eigenvalues --- 0.15805 0.15974 0.16003 0.16052 0.16070 Eigenvalues --- 0.16204 0.16355 0.16674 0.20104 0.21958 Eigenvalues --- 0.23816 0.27581 0.29172 0.29473 0.31123 Eigenvalues --- 0.31565 0.33208 0.33341 0.34034 0.34046 Eigenvalues --- 0.34125 0.34193 0.34306 0.34455 0.34969 Eigenvalues --- 0.34992 0.35075 0.35141 0.37887 0.51795 Eigenvalues --- 0.57447 0.75007 1.521731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.61961716D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.03921310 RMS(Int)= 0.00035365 Iteration 2 RMS(Cart)= 0.00065593 RMS(Int)= 0.00004722 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004722 Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83071 0.00049 0.00038 -0.00088 -0.00048 2.83023 R2 3.49788 -0.05872 -0.00000 0.00000 0.00000 3.49788 R3 2.88543 0.00003 0.00044 0.00034 0.00078 2.88620 R4 2.07783 0.00000 -0.00042 0.00009 -0.00034 2.07750 R5 2.53664 -0.00084 0.00013 -0.00024 -0.00015 2.53648 R6 2.06311 -0.00000 0.00001 0.00003 0.00004 2.06315 R7 2.76614 -0.00140 -0.00051 0.00021 -0.00037 2.76577 R8 2.05638 -0.00000 0.00007 -0.00009 -0.00002 2.05637 R9 2.53659 -0.00074 0.00016 -0.00025 -0.00012 2.53647 R10 2.05636 0.00000 0.00001 -0.00001 0.00000 2.05636 R11 2.83050 0.00059 -0.00002 -0.00033 -0.00033 2.83018 R12 2.06313 -0.00001 0.00004 -0.00001 0.00003 2.06316 R13 2.07784 -0.00000 -0.00036 -0.00001 -0.00037 2.07747 R14 2.88560 0.00004 0.00052 0.00026 0.00078 2.88638 R15 2.07200 -0.00001 0.00003 0.00007 0.00010 2.07209 R16 2.07090 0.00000 -0.00006 0.00000 -0.00006 2.07084 R17 2.07633 -0.00001 0.00010 -0.00011 -0.00001 2.07632 R18 2.07201 -0.00002 0.00013 -0.00008 0.00005 2.07206 R19 2.07091 0.00000 -0.00017 0.00012 -0.00005 2.07087 R20 2.07633 -0.00001 0.00013 -0.00013 0.00000 2.07633 A1 1.98270 -0.00016 -0.00143 -0.00062 -0.00205 1.98064 A2 1.91417 0.00007 0.00022 -0.00043 -0.00022 1.91395 A3 1.91031 0.00004 -0.00109 0.00044 -0.00065 1.90965 A4 2.17391 -0.00263 0.00199 -0.00032 0.00154 2.17545 A5 2.02761 0.00133 -0.00136 0.00010 -0.00121 2.02641 A6 2.08132 0.00130 -0.00043 0.00016 -0.00022 2.08111 A7 2.15703 -0.00455 0.00083 -0.00001 0.00060 2.15763 A8 2.08148 0.00227 -0.00040 -0.00007 -0.00036 2.08111 A9 2.04462 0.00227 -0.00040 0.00007 -0.00023 2.04439 A10 2.15684 -0.00445 0.00081 0.00005 0.00064 2.15748 A11 2.04470 0.00222 -0.00040 0.00003 -0.00026 2.04444 A12 2.08157 0.00223 -0.00039 -0.00008 -0.00037 2.08120 A13 2.17389 -0.00246 0.00173 0.00000 0.00161 2.17549 A14 2.08142 0.00122 -0.00021 -0.00015 -0.00031 2.08111 A15 2.02753 0.00125 -0.00134 0.00014 -0.00115 2.02639 A16 1.91457 0.00003 0.00032 -0.00068 -0.00036 1.91421 A17 1.98208 -0.00010 -0.00206 0.00024 -0.00182 1.98026 A18 1.91022 0.00004 -0.00085 0.00015 -0.00071 1.90951 A19 1.93928 0.00002 -0.00020 -0.00029 -0.00049 1.93879 A20 1.93903 -0.00001 -0.00045 0.00022 -0.00022 1.93881 A21 1.94020 0.00001 0.00003 0.00016 0.00019 1.94039 A22 1.88778 -0.00001 0.00029 -0.00014 0.00015 1.88793 A23 1.87778 -0.00001 0.00040 -0.00005 0.00035 1.87813 A24 1.87712 -0.00000 -0.00004 0.00009 0.00006 1.87718 A25 1.93933 0.00000 0.00015 -0.00082 -0.00067 1.93866 A26 1.93910 -0.00001 -0.00073 0.00057 -0.00017 1.93893 A27 1.94031 -0.00000 0.00003 0.00020 0.00023 1.94054 A28 1.88765 0.00001 0.00018 -0.00002 0.00016 1.88781 A29 1.87769 -0.00000 0.00045 -0.00005 0.00040 1.87809 A30 1.87711 0.00000 -0.00005 0.00013 0.00008 1.87720 D1 2.29718 -0.00008 -0.03586 -0.00030 -0.03616 2.26102 D2 -0.87256 0.00014 -0.02803 -0.00269 -0.03072 -0.90327 D3 -1.84220 -0.00009 -0.03812 -0.00050 -0.03863 -1.88083 D4 1.27124 0.00013 -0.03029 -0.00289 -0.03318 1.23806 D5 -3.14089 0.00000 -0.00482 0.00231 -0.00252 3.13978 D6 -1.03834 0.00000 -0.00498 0.00210 -0.00288 -1.04122 D7 1.05154 0.00000 -0.00551 0.00278 -0.00273 1.04881 D8 0.99638 -0.00000 -0.00328 0.00298 -0.00030 0.99608 D9 3.09892 -0.00000 -0.00343 0.00278 -0.00066 3.09826 D10 -1.09438 -0.00000 -0.00397 0.00345 -0.00052 -1.09490 D11 -0.00930 0.00032 0.00362 0.00010 0.00372 -0.00558 D12 3.11998 0.00046 0.00629 -0.00168 0.00462 3.12460 D13 -3.12193 0.00010 -0.00442 0.00255 -0.00187 -3.12381 D14 0.00734 0.00024 -0.00175 0.00078 -0.00097 0.00637 D15 -0.09343 0.00060 0.02013 -0.00034 0.01981 -0.07363 D16 3.06174 0.00044 0.01882 -0.00023 0.01860 3.08034 D17 3.06024 0.00046 0.01751 0.00140 0.01892 3.07916 D18 -0.06777 0.00030 0.01620 0.00152 0.01772 -0.05005 D19 -0.00766 0.00031 0.00468 -0.00010 0.00458 -0.00308 D20 -3.11982 0.00007 -0.00244 0.00003 -0.00240 -3.12223 D21 3.12008 0.00047 0.00602 -0.00022 0.00581 3.12589 D22 0.00792 0.00024 -0.00110 -0.00008 -0.00117 0.00674 D23 -1.84439 -0.00008 -0.03925 -0.00019 -0.03944 -1.88383 D24 2.29525 -0.00007 -0.03692 -0.00005 -0.03697 2.25828 D25 1.26859 0.00015 -0.03231 -0.00033 -0.03264 1.23595 D26 -0.87495 0.00016 -0.02999 -0.00019 -0.03017 -0.90512 D27 -3.14007 -0.00001 -0.00207 -0.00175 -0.00382 3.13930 D28 -1.03743 -0.00001 -0.00214 -0.00197 -0.00411 -1.04154 D29 1.05235 -0.00001 -0.00246 -0.00160 -0.00406 1.04829 D30 0.99718 0.00000 -0.00040 -0.00115 -0.00155 0.99563 D31 3.09982 0.00000 -0.00046 -0.00137 -0.00184 3.09798 D32 -1.09359 0.00000 -0.00079 -0.00100 -0.00179 -1.09538 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.108441 0.001800 NO RMS Displacement 0.039241 0.001200 NO Predicted change in Energy=-9.056688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186696 0.019420 -0.030211 2 6 0 -0.020877 0.333960 1.424660 3 6 0 1.127711 0.205034 2.107125 4 6 0 2.376167 -0.271207 1.509938 5 6 0 2.476561 -0.702927 0.242995 6 6 0 1.338685 -0.762342 -0.728969 7 1 0 1.048740 -1.809551 -0.895882 8 6 0 1.649837 -0.101871 -2.070583 9 1 0 0.793191 -0.169585 -2.751682 10 1 0 1.899830 0.957069 -1.940132 11 1 0 2.504707 -0.586027 -2.562540 12 1 0 3.440830 -1.060121 -0.123847 13 1 0 3.259143 -0.279332 2.145882 14 1 0 1.152860 0.474555 3.161103 15 1 0 -0.906784 0.712489 1.938326 16 6 0 -1.376271 -0.892325 -0.324008 17 1 0 -1.461790 -1.095165 -1.398169 18 1 0 -1.276839 -1.850835 0.197786 19 1 0 -2.319077 -0.432909 0.003554 20 1 0 -0.292230 0.953152 -0.600831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497692 0.000000 3 C 2.516013 1.342249 0.000000 4 C 3.004129 2.473726 1.463585 0.000000 5 C 2.772970 2.951044 2.473615 1.342240 0.000000 6 C 1.851000 2.772797 3.003956 2.516006 1.497666 7 H 2.370828 3.335212 3.617021 3.149053 2.135493 8 C 2.747851 3.898456 4.221380 3.657371 2.529305 9 H 2.898674 4.284636 4.884696 4.547257 3.476532 10 H 2.980030 3.924182 4.188319 3.693040 2.802543 11 H 3.744717 4.808609 4.932309 4.086651 2.808111 12 H 3.785911 4.040391 3.453748 2.103604 1.091777 13 H 4.086372 3.413916 2.186119 1.088181 2.100678 14 H 3.490850 2.100632 1.088183 2.186089 3.413796 15 H 2.207716 1.091773 2.103609 3.453830 4.040368 16 C 1.527313 2.529567 3.658488 4.222551 3.898933 17 H 2.177033 3.476636 4.547870 4.885275 4.284609 18 H 2.176751 2.802854 3.695136 4.190635 3.925270 19 H 2.180090 2.808800 4.088072 4.933626 4.809198 20 H 1.099363 2.135333 3.147846 3.615901 3.334793 6 7 8 9 10 6 C 0.000000 7 H 1.099352 0.000000 8 C 1.527405 2.158103 0.000000 9 H 2.177222 2.489737 1.096505 0.000000 10 H 2.176734 3.077174 1.095842 1.775559 0.000000 11 H 2.180064 2.528755 1.098741 1.771577 1.770427 12 H 2.207682 2.622933 2.813482 3.835174 3.121318 13 H 3.490877 4.059529 4.516629 5.484441 4.480171 14 H 4.086208 4.656941 5.286756 5.958633 5.178164 15 H 3.785726 4.268196 4.823987 5.065980 4.793678 16 C 2.748068 2.655000 3.582272 3.335044 4.094503 17 H 2.898493 2.658082 3.334815 2.788124 3.975661 18 H 2.980714 2.570239 4.095095 3.976303 4.748288 19 H 3.744909 3.747842 4.490424 4.164959 4.848622 20 H 2.370490 3.085090 2.654217 2.657977 2.568827 11 12 13 14 15 11 H 0.000000 12 H 2.654866 0.000000 13 H 4.778334 2.407138 0.000000 14 H 5.975986 4.287300 2.456715 0.000000 15 H 5.795016 5.128007 4.287393 2.407058 0.000000 16 C 4.490750 4.824177 5.288023 4.517838 2.813184 17 H 4.165102 5.065650 5.959286 5.485196 3.835081 18 H 4.849662 4.794275 5.180717 4.482423 3.120424 19 H 5.466002 5.795357 5.977433 4.779953 2.655156 20 H 3.747030 4.268082 4.655717 4.058261 2.623531 16 17 18 19 20 16 C 0.000000 17 H 1.096485 0.000000 18 H 1.095855 1.775476 0.000000 19 H 1.098746 1.771539 1.770452 0.000000 20 H 2.158138 2.489823 3.077269 2.528745 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3606990 2.1679985 1.2706957 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.2829705705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.80D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001933 0.000151 -0.004520 Rot= 1.000000 0.000148 0.000042 0.000317 Ang= 0.04 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 Symmetry not 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) = -312.024637663 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049382415 -0.025403992 -0.022576943 2 6 -0.000083413 0.000078813 0.000003701 3 6 0.000034539 0.000056609 0.000025070 4 6 -0.000017213 -0.000058642 0.000052675 5 6 0.000060166 -0.000039018 -0.000072271 6 6 -0.049367859 0.025395074 0.022548055 7 1 -0.000051509 0.000009313 0.000014416 8 6 0.000014529 -0.000005296 -0.000005428 9 1 0.000010989 0.000001665 0.000003034 10 1 -0.000005189 -0.000001743 0.000005329 11 1 -0.000003316 0.000003406 0.000003731 12 1 0.000001727 0.000015258 0.000006425 13 1 -0.000000889 -0.000003572 0.000005716 14 1 0.000002324 -0.000010367 0.000006838 15 1 0.000009132 -0.000002078 0.000010285 16 6 -0.000024137 -0.000025255 -0.000003726 17 1 -0.000014372 -0.000001022 -0.000001128 18 1 0.000016014 0.000010769 -0.000000604 19 1 0.000015206 0.000001591 0.000006632 20 1 0.000020856 -0.000021513 -0.000031808 ------------------------------------------------------------------- Cartesian Forces: Max 0.049382415 RMS 0.010942469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058492961 RMS 0.006538465 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 7 out of 21 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= -1.13D-05 DEPred=-9.06D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.3766D-01 3.1967D-01 Trust test= 1.25D+00 RLast= 1.07D-01 DXMaxT set to 4.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.00318 0.00387 0.01084 0.01585 Eigenvalues --- 0.01898 0.01968 0.02350 0.02542 0.05012 Eigenvalues --- 0.05271 0.06882 0.06963 0.06975 0.06996 Eigenvalues --- 0.09978 0.12109 0.14677 0.14889 0.15473 Eigenvalues --- 0.15783 0.15975 0.16003 0.16053 0.16068 Eigenvalues --- 0.16205 0.16361 0.16674 0.19971 0.21953 Eigenvalues --- 0.23573 0.27542 0.29189 0.29474 0.31176 Eigenvalues --- 0.31582 0.33201 0.33323 0.34033 0.34046 Eigenvalues --- 0.34112 0.34191 0.34301 0.34456 0.34963 Eigenvalues --- 0.34992 0.35075 0.35137 0.37892 0.51797 Eigenvalues --- 0.57238 0.72861 1.519801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.08561518D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27197 1.14322 -1.41518 Iteration 1 RMS(Cart)= 0.03778869 RMS(Int)= 0.00033888 Iteration 2 RMS(Cart)= 0.00060688 RMS(Int)= 0.00009445 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009445 Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83023 0.00054 0.00014 -0.00046 -0.00027 2.82996 R2 3.49788 -0.05849 -0.00000 0.00000 0.00000 3.49788 R3 2.88620 0.00002 0.00052 0.00019 0.00071 2.88691 R4 2.07750 -0.00000 -0.00039 0.00003 -0.00036 2.07714 R5 2.53648 -0.00076 0.00005 -0.00003 -0.00005 2.53643 R6 2.06315 -0.00000 0.00002 0.00002 0.00004 2.06319 R7 2.76577 -0.00138 -0.00046 0.00019 -0.00040 2.76537 R8 2.05637 0.00000 0.00005 -0.00004 0.00001 2.05638 R9 2.53647 -0.00070 0.00008 -0.00006 -0.00006 2.53641 R10 2.05636 0.00000 0.00001 -0.00000 0.00001 2.05637 R11 2.83018 0.00056 -0.00010 -0.00026 -0.00031 2.82987 R12 2.06316 -0.00001 0.00004 -0.00000 0.00003 2.06319 R13 2.07747 0.00000 -0.00035 0.00000 -0.00035 2.07712 R14 2.88638 -0.00000 0.00058 0.00004 0.00062 2.88700 R15 2.07209 -0.00001 0.00005 0.00004 0.00009 2.07218 R16 2.07084 -0.00000 -0.00006 -0.00001 -0.00007 2.07077 R17 2.07632 -0.00001 0.00007 -0.00006 0.00000 2.07632 R18 2.07206 0.00000 0.00010 0.00001 0.00012 2.07217 R19 2.07087 -0.00001 -0.00013 0.00005 -0.00008 2.07079 R20 2.07633 -0.00001 0.00009 -0.00010 -0.00001 2.07632 A1 1.98064 -0.00006 -0.00157 -0.00016 -0.00173 1.97891 A2 1.91395 0.00004 0.00009 -0.00007 0.00001 1.91396 A3 1.90965 0.00001 -0.00095 0.00020 -0.00075 1.90890 A4 2.17545 -0.00258 0.00183 -0.00022 0.00135 2.17681 A5 2.02641 0.00130 -0.00129 0.00017 -0.00102 2.02539 A6 2.08111 0.00127 -0.00036 0.00004 -0.00023 2.08088 A7 2.15763 -0.00452 0.00075 0.00001 0.00033 2.15796 A8 2.08111 0.00227 -0.00038 -0.00000 -0.00017 2.08094 A9 2.04439 0.00225 -0.00035 -0.00001 -0.00015 2.04424 A10 2.15748 -0.00446 0.00075 0.00004 0.00036 2.15784 A11 2.04444 0.00222 -0.00036 -0.00002 -0.00016 2.04428 A12 2.08120 0.00224 -0.00038 -0.00002 -0.00019 2.08101 A13 2.17549 -0.00250 0.00166 -0.00013 0.00127 2.17677 A14 2.08111 0.00124 -0.00024 -0.00009 -0.00022 2.08088 A15 2.02639 0.00126 -0.00126 0.00021 -0.00095 2.02544 A16 1.91421 0.00004 0.00013 -0.00012 0.00001 1.91422 A17 1.98026 -0.00008 -0.00196 0.00023 -0.00173 1.97852 A18 1.90951 0.00002 -0.00080 0.00010 -0.00070 1.90880 A19 1.93879 0.00001 -0.00027 -0.00027 -0.00055 1.93825 A20 1.93881 -0.00001 -0.00038 0.00013 -0.00024 1.93857 A21 1.94039 -0.00000 0.00007 0.00015 0.00022 1.94061 A22 1.88793 0.00000 0.00025 -0.00009 0.00016 1.88809 A23 1.87813 -0.00000 0.00038 0.00001 0.00039 1.87852 A24 1.87718 0.00000 -0.00001 0.00007 0.00006 1.87724 A25 1.93866 0.00003 -0.00007 -0.00039 -0.00046 1.93820 A26 1.93893 -0.00003 -0.00056 0.00024 -0.00032 1.93861 A27 1.94054 -0.00001 0.00008 0.00011 0.00019 1.94073 A28 1.88781 0.00000 0.00017 -0.00000 0.00017 1.88798 A29 1.87809 -0.00000 0.00043 -0.00004 0.00039 1.87848 A30 1.87720 0.00001 -0.00001 0.00008 0.00007 1.87726 D1 2.26102 -0.00009 -0.03521 -0.00061 -0.03582 2.22520 D2 -0.90327 0.00008 -0.02819 -0.00102 -0.02921 -0.93248 D3 -1.88083 -0.00008 -0.03748 -0.00051 -0.03800 -1.91883 D4 1.23806 0.00009 -0.03046 -0.00093 -0.03139 1.20668 D5 3.13978 0.00001 -0.00410 -0.00031 -0.00440 3.13538 D6 -1.04122 0.00001 -0.00431 -0.00041 -0.00471 -1.04593 D7 1.04881 -0.00000 -0.00464 -0.00007 -0.00472 1.04409 D8 0.99608 -0.00002 -0.00240 -0.00025 -0.00265 0.99342 D9 3.09826 -0.00001 -0.00261 -0.00036 -0.00297 3.09530 D10 -1.09490 -0.00002 -0.00295 -0.00002 -0.00297 -1.09786 D11 -0.00558 0.00021 0.00357 0.00033 0.00391 -0.00167 D12 3.12460 0.00034 0.00571 -0.00007 0.00565 3.13025 D13 -3.12381 0.00003 -0.00364 0.00075 -0.00289 -3.12670 D14 0.00637 0.00016 -0.00150 0.00035 -0.00114 0.00522 D15 -0.07363 0.00044 0.01963 -0.00004 0.01961 -0.05402 D16 3.08034 0.00032 0.01838 -0.00045 0.01793 3.09828 D17 3.07916 0.00032 0.01754 0.00035 0.01790 3.09706 D18 -0.05005 0.00019 0.01628 -0.00006 0.01623 -0.03383 D19 -0.00308 0.00019 0.00455 -0.00114 0.00343 0.00034 D20 -3.12223 0.00003 -0.00238 -0.00047 -0.00285 -3.12508 D21 3.12589 0.00031 0.00584 -0.00072 0.00513 3.13102 D22 0.00674 0.00016 -0.00110 -0.00005 -0.00114 0.00560 D23 -1.88383 -0.00005 -0.03850 0.00123 -0.03727 -1.92110 D24 2.25828 -0.00006 -0.03618 0.00103 -0.03515 2.22313 D25 1.23595 0.00010 -0.03174 0.00058 -0.03117 1.20478 D26 -0.90512 0.00010 -0.02942 0.00038 -0.02904 -0.93417 D27 3.13930 0.00001 -0.00250 -0.00129 -0.00379 3.13551 D28 -1.04154 0.00001 -0.00263 -0.00149 -0.00412 -1.04566 D29 1.04829 0.00000 -0.00284 -0.00122 -0.00406 1.04423 D30 0.99563 -0.00001 -0.00070 -0.00137 -0.00207 0.99356 D31 3.09798 -0.00001 -0.00083 -0.00157 -0.00240 3.09557 D32 -1.09538 -0.00001 -0.00104 -0.00130 -0.00234 -1.09772 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.102638 0.001800 NO RMS Displacement 0.037805 0.001200 NO Predicted change in Energy=-9.973542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193497 0.014511 -0.039463 2 6 0 -0.018090 0.359943 1.407107 3 6 0 1.127696 0.222263 2.092514 4 6 0 2.366317 -0.291283 1.506386 5 6 0 2.463952 -0.731395 0.242148 6 6 0 1.334336 -0.760374 -0.740520 7 1 0 1.039320 -1.801252 -0.934703 8 6 0 1.664782 -0.072183 -2.063836 9 1 0 0.815630 -0.120807 -2.755937 10 1 0 1.918073 0.982349 -1.907017 11 1 0 2.523197 -0.549577 -2.556231 12 1 0 3.421374 -1.114435 -0.116513 13 1 0 3.244542 -0.319679 2.148306 14 1 0 1.157714 0.511766 3.141057 15 1 0 -0.896795 0.764389 1.913378 16 6 0 -1.375243 -0.917565 -0.301271 17 1 0 -1.472033 -1.140036 -1.370641 18 1 0 -1.255980 -1.865390 0.235581 19 1 0 -2.319544 -0.464819 0.031223 20 1 0 -0.318055 0.935057 -0.627055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497550 0.000000 3 C 2.516751 1.342223 0.000000 4 C 3.005961 2.473731 1.463372 0.000000 5 C 2.774475 2.951047 2.473641 1.342210 0.000000 6 C 1.851000 2.774251 3.005721 2.516668 1.497501 7 H 2.370292 3.357522 3.642316 3.162252 2.135216 8 C 2.749328 3.881526 4.201239 3.645085 2.528003 9 H 2.901014 4.272839 4.870581 4.538842 3.475384 10 H 2.980469 3.888384 4.147129 3.670746 2.802465 11 H 3.746030 4.795145 4.914671 4.073841 2.804905 12 H 3.787842 4.040436 3.453625 2.103456 1.091795 13 H 4.088780 3.414092 2.185829 1.088185 2.100540 14 H 3.491237 2.100510 1.088188 2.185808 3.413997 15 H 2.206928 1.091792 2.103462 3.453691 4.040420 16 C 1.527689 2.528329 3.646110 4.202276 3.881930 17 H 2.177078 3.475597 4.539591 4.871405 4.273178 18 H 2.176820 2.803026 3.672656 4.148950 3.888943 19 H 2.180558 2.805349 4.074858 4.915640 4.795559 20 H 1.099175 2.135076 3.161380 3.641611 3.357400 6 7 8 9 10 6 C 0.000000 7 H 1.099167 0.000000 8 C 1.527732 2.157736 0.000000 9 H 2.177155 2.488136 1.096552 0.000000 10 H 2.176820 3.076692 1.095804 1.775669 0.000000 11 H 2.180512 2.529414 1.098742 1.771866 1.770438 12 H 2.206915 2.610619 2.822051 3.839760 3.140433 13 H 3.491191 4.069767 4.505445 5.476382 4.460990 14 H 4.088542 4.687844 5.262036 5.940682 5.126660 15 H 3.787614 4.294487 4.804140 5.051581 4.750411 16 C 2.749449 2.648066 3.614285 3.385282 4.127229 17 H 2.901189 2.633275 3.385327 2.862040 4.035472 18 H 2.980532 2.577223 4.127198 4.035383 4.772311 19 H 3.746169 3.741796 4.518661 4.209029 4.879393 20 H 2.370181 3.069935 2.647738 2.632914 2.576977 11 12 13 14 15 11 H 0.000000 12 H 2.660453 0.000000 13 H 4.765067 2.406723 0.000000 14 H 5.953997 4.287243 2.455953 0.000000 15 H 5.779295 5.128062 4.287314 2.406662 0.000000 16 C 4.518639 4.804210 5.263108 4.506492 2.821799 17 H 4.209053 5.051626 5.941552 5.477173 3.839598 18 H 4.879319 4.750320 5.128590 4.463023 3.140024 19 H 5.491289 5.779444 5.955011 4.766141 2.660389 20 H 3.741467 4.294695 4.687119 4.068873 2.611104 16 17 18 19 20 16 C 0.000000 17 H 1.096546 0.000000 18 H 1.095813 1.775603 0.000000 19 H 1.098743 1.771840 1.770461 0.000000 20 H 2.157775 2.488091 3.076743 2.529613 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3410653 2.1752954 1.2793750 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.3283650363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.84D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001945 0.000373 -0.004772 Rot= 1.000000 0.000184 0.000055 0.000332 Ang= 0.04 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 Symmetry not 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) = -312.024649910 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049253310 -0.025052222 -0.022563234 2 6 -0.000134567 0.000080288 -0.000002318 3 6 0.000025816 0.000040422 0.000034196 4 6 0.000002768 -0.000045150 0.000055990 5 6 0.000074365 -0.000079357 -0.000085464 6 6 -0.049250512 0.025051796 0.022517311 7 1 -0.000069151 0.000015524 0.000022616 8 6 -0.000012307 0.000030106 -0.000000644 9 1 0.000023761 0.000004754 0.000002120 10 1 -0.000001641 0.000001870 0.000003228 11 1 -0.000003676 0.000000446 0.000014471 12 1 0.000001153 0.000017737 0.000009150 13 1 0.000000345 0.000001603 0.000000120 14 1 -0.000001163 -0.000006171 0.000001643 15 1 0.000015414 0.000002472 0.000012708 16 6 0.000012789 -0.000050737 -0.000003566 17 1 -0.000012933 0.000001199 0.000015369 18 1 0.000006411 0.000003140 0.000002962 19 1 0.000019393 0.000007542 0.000008440 20 1 0.000050426 -0.000025263 -0.000045099 ------------------------------------------------------------------- Cartesian Forces: Max 0.049253310 RMS 0.010895646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058303169 RMS 0.006516975 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.22D-05 DEPred=-9.97D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.3766D-01 3.0836D-01 Trust test= 1.23D+00 RLast= 1.03D-01 DXMaxT set to 4.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00014 0.00320 0.00388 0.01085 0.01623 Eigenvalues --- 0.01904 0.01974 0.02363 0.02547 0.05020 Eigenvalues --- 0.05211 0.06901 0.06962 0.06978 0.06992 Eigenvalues --- 0.09969 0.12079 0.14646 0.14877 0.15489 Eigenvalues --- 0.15812 0.15976 0.16003 0.16057 0.16068 Eigenvalues --- 0.16207 0.16399 0.16672 0.20041 0.21967 Eigenvalues --- 0.23197 0.27538 0.29196 0.29467 0.31234 Eigenvalues --- 0.31641 0.33183 0.33301 0.34032 0.34049 Eigenvalues --- 0.34105 0.34190 0.34339 0.34462 0.34955 Eigenvalues --- 0.34993 0.35074 0.35137 0.38017 0.51799 Eigenvalues --- 0.56906 0.72378 1.519861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.91105151D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DidBck=F Rises=F En-DIIS coefs: 0.90639 0.00000 0.00000 0.09361 Iteration 1 RMS(Cart)= 0.21777767 RMS(Int)= 0.01312292 Iteration 2 RMS(Cart)= 0.03045794 RMS(Int)= 0.00114378 Iteration 3 RMS(Cart)= 0.00056478 RMS(Int)= 0.00112279 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00112279 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112279 Iteration 1 RMS(Cart)= 0.00037289 RMS(Int)= 0.00002690 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00002721 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82996 0.00051 0.00005 -0.00185 -0.00122 2.82874 R2 3.49788 -0.05830 -0.00000 0.00000 -0.00000 3.49788 R3 2.88691 0.00000 -0.00016 0.00422 0.00406 2.89098 R4 2.07714 -0.00000 0.00008 -0.00248 -0.00239 2.07475 R5 2.53643 -0.00074 0.00001 -0.00013 -0.00101 2.53542 R6 2.06319 -0.00001 -0.00001 0.00015 0.00014 2.06333 R7 2.76537 -0.00133 0.00010 -0.00229 -0.00380 2.76158 R8 2.05638 0.00000 -0.00000 0.00004 0.00004 2.05642 R9 2.53641 -0.00067 0.00001 -0.00012 -0.00099 2.53542 R10 2.05637 0.00000 -0.00000 0.00006 0.00006 2.05643 R11 2.82987 0.00057 0.00006 -0.00158 -0.00094 2.82892 R12 2.06319 -0.00001 -0.00001 0.00013 0.00012 2.06331 R13 2.07712 -0.00000 0.00008 -0.00250 -0.00242 2.07471 R14 2.88700 0.00000 -0.00015 0.00403 0.00388 2.89087 R15 2.07218 -0.00002 -0.00002 0.00031 0.00030 2.07248 R16 2.07077 0.00000 0.00002 -0.00045 -0.00043 2.07034 R17 2.07632 -0.00001 -0.00000 -0.00000 -0.00001 2.07632 R18 2.07217 -0.00001 -0.00002 0.00039 0.00037 2.07254 R19 2.07079 0.00000 0.00002 -0.00044 -0.00042 2.07037 R20 2.07632 -0.00001 -0.00001 0.00001 0.00000 2.07632 A1 1.97891 -0.00010 0.00042 -0.01310 -0.01271 1.96620 A2 1.91396 0.00006 0.00001 0.00233 0.00228 1.91625 A3 1.90890 0.00005 0.00018 -0.00253 -0.00237 1.90653 A4 2.17681 -0.00262 -0.00036 0.00687 0.00345 2.18026 A5 2.02539 0.00133 0.00027 -0.00545 -0.00403 2.02136 A6 2.08088 0.00129 0.00006 -0.00082 0.00038 2.08126 A7 2.15796 -0.00449 -0.00013 0.00179 -0.00340 2.15456 A8 2.08094 0.00225 0.00007 -0.00112 0.00146 2.08240 A9 2.04424 0.00225 0.00005 -0.00059 0.00198 2.04622 A10 2.15784 -0.00443 -0.00013 0.00193 -0.00327 2.15458 A11 2.04428 0.00221 0.00006 -0.00069 0.00189 2.04616 A12 2.08101 0.00222 0.00007 -0.00116 0.00143 2.08244 A13 2.17677 -0.00250 -0.00035 0.00693 0.00351 2.18028 A14 2.08088 0.00124 0.00006 -0.00086 0.00033 2.08121 A15 2.02544 0.00126 0.00026 -0.00547 -0.00407 2.02137 A16 1.91422 0.00005 0.00002 0.00230 0.00227 1.91649 A17 1.97852 -0.00010 0.00043 -0.01283 -0.01243 1.96610 A18 1.90880 0.00005 0.00017 -0.00245 -0.00230 1.90650 A19 1.93825 0.00003 0.00011 -0.00237 -0.00226 1.93598 A20 1.93857 -0.00001 0.00006 -0.00175 -0.00169 1.93688 A21 1.94061 -0.00002 -0.00004 0.00066 0.00062 1.94124 A22 1.88809 -0.00000 -0.00004 0.00118 0.00114 1.88922 A23 1.87852 -0.00000 -0.00009 0.00237 0.00228 1.88080 A24 1.87724 0.00001 -0.00001 0.00012 0.00011 1.87735 A25 1.93820 0.00003 0.00010 -0.00252 -0.00242 1.93577 A26 1.93861 -0.00001 0.00008 -0.00184 -0.00176 1.93685 A27 1.94073 -0.00003 -0.00004 0.00067 0.00063 1.94136 A28 1.88798 -0.00000 -0.00004 0.00122 0.00118 1.88916 A29 1.87848 0.00000 -0.00010 0.00256 0.00247 1.88095 A30 1.87726 0.00001 -0.00001 0.00013 0.00012 1.87739 D1 2.22520 -0.00010 0.00842 -0.23570 -0.22719 1.99801 D2 -0.93248 0.00005 0.00692 -0.19110 -0.18426 -1.11674 D3 -1.91883 -0.00007 0.00896 -0.24642 -0.23739 -2.15621 D4 1.20668 0.00009 0.00746 -0.20183 -0.19446 1.01222 D5 3.13538 0.00002 0.00087 -0.02377 -0.02288 3.11250 D6 -1.04593 0.00003 0.00094 -0.02515 -0.02419 -1.07013 D7 1.04409 0.00001 0.00096 -0.02576 -0.02479 1.01930 D8 0.99342 -0.00003 0.00043 -0.01578 -0.01537 0.97805 D9 3.09530 -0.00002 0.00050 -0.01717 -0.01668 3.07861 D10 -1.09786 -0.00003 0.00051 -0.01778 -0.01728 -1.11515 D11 -0.00167 0.00019 -0.00088 0.02800 0.02699 0.02533 D12 3.13025 0.00029 -0.00126 0.03770 0.03622 -3.11671 D13 -3.12670 0.00003 0.00065 -0.01787 -0.01727 3.13922 D14 0.00522 0.00013 0.00028 -0.00817 -0.00804 -0.00281 D15 -0.05402 0.00038 -0.00463 0.12246 0.11751 0.06349 D16 3.09828 0.00027 -0.00430 0.11253 0.10800 -3.07691 D17 3.09706 0.00028 -0.00427 0.11295 0.10846 -3.07767 D18 -0.03383 0.00017 -0.00394 0.10302 0.09895 0.06512 D19 0.00034 0.00017 -0.00097 0.02807 0.02698 0.02732 D20 -3.12508 0.00002 0.00061 -0.01861 -0.01805 3.14005 D21 3.13102 0.00029 -0.00131 0.03821 0.03668 -3.11549 D22 0.00560 0.00013 0.00027 -0.00848 -0.00836 -0.00276 D23 -1.92110 -0.00005 0.00902 -0.24573 -0.23664 -2.15774 D24 2.22313 -0.00008 0.00848 -0.23528 -0.22672 1.99642 D25 1.20478 0.00010 0.00749 -0.20035 -0.19295 1.01183 D26 -0.93417 0.00007 0.00695 -0.18990 -0.18303 -1.11720 D27 3.13551 0.00001 0.00081 -0.02326 -0.02244 3.11308 D28 -1.04566 0.00002 0.00087 -0.02454 -0.02365 -1.06931 D29 1.04423 0.00001 0.00088 -0.02511 -0.02422 1.02001 D30 0.99356 -0.00002 0.00036 -0.01550 -0.01516 0.97841 D31 3.09557 -0.00002 0.00042 -0.01678 -0.01637 3.07920 D32 -1.09772 -0.00003 0.00042 -0.01735 -0.01694 -1.11466 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.601935 0.001800 NO RMS Displacement 0.237767 0.001200 NO Predicted change in Energy=-1.424417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240428 -0.021538 -0.102846 2 6 0 0.003198 0.505755 1.276765 3 6 0 1.128606 0.318633 1.982861 4 6 0 2.287896 -0.410168 1.472489 5 6 0 2.363358 -0.899809 0.225623 6 6 0 1.304077 -0.746128 -0.820951 7 1 0 0.994983 -1.734564 -1.185383 8 6 0 1.764910 0.106039 -2.004879 9 1 0 0.978882 0.176111 -2.766470 10 1 0 2.020617 1.121081 -1.681478 11 1 0 2.656251 -0.324451 -2.481761 12 1 0 3.264328 -1.432966 -0.084457 13 1 0 3.124339 -0.555104 2.153351 14 1 0 1.199266 0.724413 2.990110 15 1 0 -0.823001 1.059875 1.726782 16 6 0 -1.360203 -1.062986 -0.146428 17 1 0 -1.534413 -1.407753 -1.172892 18 1 0 -1.110270 -1.933560 0.469975 19 1 0 -2.304339 -0.648212 0.232794 20 1 0 -0.490360 0.806815 -0.778692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496903 0.000000 3 C 2.517964 1.341689 0.000000 4 C 3.004187 2.469224 1.461363 0.000000 5 C 2.767482 2.941235 2.469230 1.341684 0.000000 6 C 1.851000 2.767654 3.004308 2.518062 1.497001 7 H 2.373307 3.473448 3.777730 3.238817 2.135464 8 C 2.766837 3.746010 4.043779 3.554163 2.518930 9 H 2.936099 4.172335 4.753827 4.475043 3.467996 10 H 2.984960 3.633155 3.855773 3.516202 2.799733 11 H 3.760551 4.674875 4.762363 3.972295 2.783299 12 H 3.778331 4.030699 3.450102 2.103239 1.091857 13 H 4.086168 3.411062 2.185276 1.088217 2.100963 14 H 3.492211 2.100938 1.088210 2.185306 3.411099 15 H 2.203720 1.091865 2.103280 3.450126 4.030722 16 C 1.529839 2.518985 3.554844 4.044217 3.745659 17 H 2.177381 3.467936 4.475585 4.754289 4.172107 18 H 2.177286 2.800175 3.517636 3.856590 3.632415 19 H 2.182911 2.783207 3.972737 4.762576 4.674478 20 H 1.097909 2.135215 3.238140 3.777244 3.473460 6 7 8 9 10 6 C 0.000000 7 H 1.097888 0.000000 8 C 1.529785 2.156892 0.000000 9 H 2.177457 2.480075 1.096709 0.000000 10 H 2.177247 3.074532 1.095575 1.776341 0.000000 11 H 2.182768 2.535514 1.098739 1.773467 1.770323 12 H 2.203804 2.540262 2.881807 3.873704 3.258903 13 H 3.492322 4.131880 4.424481 5.416852 4.328246 14 H 4.086277 4.850056 5.064805 5.786831 4.759801 15 H 3.778498 4.426586 4.640299 4.921091 4.439161 16 C 2.766545 2.660329 3.819266 3.724420 4.307723 17 H 2.935752 2.550452 3.724151 3.371167 4.392255 18 H 2.984217 2.685497 4.307148 4.392020 4.874632 19 H 3.760403 3.751921 4.704770 4.522680 5.049760 20 H 2.373483 2.971574 2.660989 2.551023 2.686781 11 12 13 14 15 11 H 0.000000 12 H 2.710283 0.000000 13 H 4.664394 2.407908 0.000000 14 H 5.758845 4.286225 2.458299 0.000000 15 H 5.633239 5.118701 4.286211 2.407923 0.000000 16 C 4.704373 4.639722 5.065377 4.425330 2.881673 17 H 4.521985 4.920696 5.787476 5.417538 3.873423 18 H 5.048629 4.437915 4.760862 4.330110 3.259255 19 H 5.664016 5.632631 5.759145 4.664991 2.709968 20 H 3.752514 4.426767 4.849510 4.131041 2.540097 16 17 18 19 20 16 C 0.000000 17 H 1.096742 0.000000 18 H 1.095590 1.776340 0.000000 19 H 1.098744 1.773595 1.770360 0.000000 20 H 2.156975 2.479869 3.074592 2.535888 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2332240 2.2227985 1.3510379 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.1498045596 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.016483 0.000161 -0.036769 Rot= 0.999998 0.000998 0.000295 0.001877 Ang= 0.25 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 Symmetry not 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) = -312.024865691 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049145553 -0.023384550 -0.022960244 2 6 -0.001656922 0.001050410 0.000023774 3 6 0.000161908 0.000287331 0.000470981 4 6 0.000313178 -0.000157633 0.000465625 5 6 0.001099758 -0.001161710 -0.001195146 6 6 -0.049287684 0.023319062 0.022809931 7 1 -0.000908172 0.000136643 0.000277260 8 6 -0.000718692 0.000539213 0.000297986 9 1 0.000136738 0.000027650 -0.000040109 10 1 0.000043231 0.000059281 0.000007053 11 1 -0.000075581 -0.000068114 0.000173447 12 1 0.000079091 0.000115739 0.000245844 13 1 0.000007248 -0.000012021 -0.000054991 14 1 -0.000050345 -0.000014082 -0.000015524 15 1 0.000176670 -0.000046690 0.000219952 16 6 0.000733372 -0.000532210 -0.000334659 17 1 -0.000123093 -0.000014090 0.000124320 18 1 -0.000013151 -0.000040248 0.000053069 19 1 0.000178628 0.000096653 0.000004181 20 1 0.000758265 -0.000200634 -0.000572748 ------------------------------------------------------------------- Cartesian Forces: Max 0.049287684 RMS 0.010797495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059233189 RMS 0.006637999 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 7 out of 21 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 5 6 DE= -2.16D-04 DEPred=-1.42D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 8.3766D-01 1.9332D+00 Trust test= 1.51D+00 RLast= 6.44D-01 DXMaxT set to 8.38D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00323 0.00388 0.01085 0.01636 Eigenvalues --- 0.01902 0.01976 0.02346 0.02548 0.05073 Eigenvalues --- 0.06660 0.06948 0.06976 0.06997 0.08462 Eigenvalues --- 0.09915 0.12050 0.14699 0.14858 0.15550 Eigenvalues --- 0.15969 0.16000 0.16046 0.16065 0.16129 Eigenvalues --- 0.16224 0.16630 0.16869 0.21966 0.22333 Eigenvalues --- 0.26880 0.28351 0.29460 0.29586 0.31268 Eigenvalues --- 0.31679 0.33232 0.33316 0.34032 0.34052 Eigenvalues --- 0.34154 0.34190 0.34375 0.34580 0.34954 Eigenvalues --- 0.35020 0.35099 0.35153 0.49635 0.51795 Eigenvalues --- 0.63073 1.29710 1.531271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 2.48D-05 Eigenvector: D3 D23 D1 D24 D4 1 0.36802 0.36559 0.35490 0.35270 0.29888 D25 D2 D26 D15 D16 1 0.29745 0.28576 0.28455 -0.18300 -0.16736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.04206942D-04. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.25971951 RMS(Int)= 0.03240558 Iteration 2 RMS(Cart)= 0.08223048 RMS(Int)= 0.00282620 Iteration 3 RMS(Cart)= 0.00336635 RMS(Int)= 0.00224434 Iteration 4 RMS(Cart)= 0.00001648 RMS(Int)= 0.00224434 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00224434 Iteration 1 RMS(Cart)= 0.00072613 RMS(Int)= 0.00005991 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00006069 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00006073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82874 0.00076 0.00000 -0.00048 0.00056 2.82930 R2 3.49788 -0.05923 0.00000 0.00000 0.00000 3.49788 R3 2.89098 -0.00023 0.00000 0.00473 0.00473 2.89571 R4 2.07475 0.00003 0.00000 -0.00335 -0.00335 2.07139 R5 2.53542 0.00045 0.00000 -0.00147 -0.00327 2.53216 R6 2.06333 -0.00007 0.00000 0.00002 0.00002 2.06334 R7 2.76158 0.00028 0.00000 -0.00640 -0.00954 2.75203 R8 2.05642 -0.00002 0.00000 0.00011 0.00011 2.05653 R9 2.53542 0.00044 0.00000 -0.00153 -0.00333 2.53208 R10 2.05643 -0.00003 0.00000 0.00014 0.00014 2.05657 R11 2.82892 0.00068 0.00000 -0.00012 0.00092 2.82984 R12 2.06331 -0.00006 0.00000 -0.00004 -0.00004 2.06327 R13 2.07471 0.00004 0.00000 -0.00336 -0.00336 2.07135 R14 2.89087 -0.00021 0.00000 0.00424 0.00424 2.89511 R15 2.07248 -0.00007 0.00000 -0.00002 -0.00002 2.07246 R16 2.07034 0.00007 0.00000 -0.00054 -0.00054 2.06980 R17 2.07632 -0.00011 0.00000 -0.00006 -0.00006 2.07625 R18 2.07254 -0.00009 0.00000 0.00018 0.00018 2.07272 R19 2.07037 0.00006 0.00000 -0.00056 -0.00055 2.06981 R20 2.07632 -0.00012 0.00000 -0.00008 -0.00008 2.07625 A1 1.96620 0.00026 0.00000 -0.01703 -0.01705 1.94915 A2 1.91625 0.00023 0.00000 0.00474 0.00468 1.92093 A3 1.90653 0.00040 0.00000 -0.00064 -0.00065 1.90587 A4 2.18026 -0.00393 0.00000 -0.00158 -0.00760 2.17266 A5 2.02136 0.00224 0.00000 -0.00217 0.00006 2.02142 A6 2.08126 0.00168 0.00000 0.00232 0.00447 2.08573 A7 2.15456 -0.00412 0.00000 -0.01086 -0.02082 2.13374 A8 2.08240 0.00201 0.00000 0.00513 0.01006 2.09247 A9 2.04622 0.00210 0.00000 0.00574 0.01062 2.05684 A10 2.15458 -0.00414 0.00000 -0.01064 -0.02061 2.13397 A11 2.04616 0.00212 0.00000 0.00560 0.01049 2.05665 A12 2.08244 0.00202 0.00000 0.00506 0.00999 2.09244 A13 2.18028 -0.00400 0.00000 -0.00166 -0.00765 2.17263 A14 2.08121 0.00172 0.00000 0.00236 0.00454 2.08575 A15 2.02137 0.00228 0.00000 -0.00214 0.00013 2.02149 A16 1.91649 0.00021 0.00000 0.00487 0.00482 1.92132 A17 1.96610 0.00026 0.00000 -0.01689 -0.01691 1.94919 A18 1.90650 0.00041 0.00000 -0.00041 -0.00042 1.90607 A19 1.93598 0.00024 0.00000 -0.00188 -0.00188 1.93411 A20 1.93688 0.00004 0.00000 -0.00229 -0.00229 1.93459 A21 1.94124 -0.00031 0.00000 -0.00002 -0.00003 1.94121 A22 1.88922 -0.00004 0.00000 0.00181 0.00181 1.89103 A23 1.88080 0.00002 0.00000 0.00284 0.00284 1.88364 A24 1.87735 0.00006 0.00000 -0.00021 -0.00022 1.87714 A25 1.93577 0.00026 0.00000 -0.00203 -0.00203 1.93375 A26 1.93685 0.00004 0.00000 -0.00236 -0.00236 1.93449 A27 1.94136 -0.00031 0.00000 -0.00015 -0.00015 1.94121 A28 1.88916 -0.00005 0.00000 0.00187 0.00187 1.89103 A29 1.88095 0.00000 0.00000 0.00315 0.00315 1.88410 A30 1.87739 0.00006 0.00000 -0.00022 -0.00022 1.87716 D1 1.99801 -0.00060 0.00000 -0.30955 -0.30911 1.68890 D2 -1.11674 -0.00042 0.00000 -0.24662 -0.24704 -1.36378 D3 -2.15621 0.00025 0.00000 -0.31863 -0.31821 -2.47442 D4 1.01222 0.00043 0.00000 -0.25571 -0.25614 0.75608 D5 3.11250 0.00030 0.00000 -0.03072 -0.03070 3.08180 D6 -1.07013 0.00044 0.00000 -0.03128 -0.03126 -1.10139 D7 1.01930 0.00033 0.00000 -0.03323 -0.03322 0.98608 D8 0.97805 -0.00045 0.00000 -0.02479 -0.02481 0.95324 D9 3.07861 -0.00030 0.00000 -0.02536 -0.02537 3.05324 D10 -1.11515 -0.00041 0.00000 -0.02731 -0.02733 -1.14247 D11 0.02533 0.00008 0.00000 0.03559 0.03470 0.06002 D12 -3.11671 0.00014 0.00000 0.05468 0.05316 -3.06356 D13 3.13922 -0.00010 0.00000 -0.02940 -0.02958 3.10965 D14 -0.00281 -0.00004 0.00000 -0.01031 -0.01112 -0.01393 D15 0.06349 0.00013 0.00000 0.16520 0.16304 0.22652 D16 -3.07691 0.00005 0.00000 0.14629 0.14475 -2.93217 D17 -3.07767 0.00007 0.00000 0.14648 0.14493 -2.93273 D18 0.06512 -0.00002 0.00000 0.12756 0.12664 0.19176 D19 0.02732 0.00001 0.00000 0.03297 0.03209 0.05941 D20 3.14005 -0.00014 0.00000 -0.03013 -0.03030 3.10975 D21 -3.11549 0.00010 0.00000 0.05226 0.05074 -3.06475 D22 -0.00276 -0.00005 0.00000 -0.01084 -0.01165 -0.01441 D23 -2.15774 0.00025 0.00000 -0.31465 -0.31424 -2.47197 D24 1.99642 -0.00061 0.00000 -0.30605 -0.30561 1.69080 D25 1.01183 0.00041 0.00000 -0.25356 -0.25399 0.75784 D26 -1.11720 -0.00045 0.00000 -0.24495 -0.24537 -1.36257 D27 3.11308 0.00030 0.00000 -0.03004 -0.03002 3.08305 D28 -1.06931 0.00043 0.00000 -0.03054 -0.03052 -1.09984 D29 1.02001 0.00033 0.00000 -0.03235 -0.03234 0.98767 D30 0.97841 -0.00044 0.00000 -0.02454 -0.02456 0.95385 D31 3.07920 -0.00031 0.00000 -0.02504 -0.02506 3.05415 D32 -1.11466 -0.00041 0.00000 -0.02686 -0.02687 -1.14153 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.690368 0.001800 NO RMS Displacement 0.322955 0.001200 NO Predicted change in Energy=-5.126488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313655 -0.087579 -0.197467 2 6 0 0.040593 0.656909 1.052274 3 6 0 1.133286 0.421937 1.791396 4 6 0 2.140488 -0.554740 1.400890 5 6 0 2.177954 -1.092233 0.174071 6 6 0 1.259461 -0.712857 -0.946155 7 1 0 0.983590 -1.602281 -1.524325 8 6 0 1.902176 0.316732 -1.881022 9 1 0 1.242007 0.539822 -2.727870 10 1 0 2.107956 1.251564 -1.348666 11 1 0 2.855624 -0.052128 -2.283558 12 1 0 2.971180 -1.798293 -0.079661 13 1 0 2.890162 -0.834344 2.138577 14 1 0 1.281121 0.958494 2.726588 15 1 0 -0.700846 1.377772 1.402719 16 6 0 -1.307942 -1.219860 0.080769 17 1 0 -1.603851 -1.716117 -0.851550 18 1 0 -0.867646 -1.970296 0.746096 19 1 0 -2.217724 -0.840047 0.565729 20 1 0 -0.746234 0.599027 -0.934322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497200 0.000000 3 C 2.511737 1.339959 0.000000 4 C 2.965771 2.449323 1.456314 0.000000 5 C 2.712100 2.898111 2.449445 1.339920 0.000000 6 C 1.851000 2.712124 2.966119 2.511937 1.497485 7 H 2.395354 3.554159 3.887657 3.315515 2.138038 8 C 2.812069 3.490765 3.753520 3.403998 2.506920 9 H 3.035895 3.968198 4.522110 4.364859 3.458448 10 H 2.997126 3.223681 3.390907 3.289962 2.795892 11 H 3.794386 4.422094 4.449319 3.786713 2.753362 12 H 3.705477 3.987184 3.436296 2.104401 1.091837 13 H 4.034749 3.394692 2.187554 1.088288 2.105476 14 H 3.491085 2.105514 1.088270 2.187662 3.394869 15 H 2.204034 1.091874 2.104455 3.436246 3.987229 16 C 1.532345 2.506917 3.403137 3.751903 3.489479 17 H 2.178202 3.458322 4.364442 4.521322 3.967767 18 H 2.177577 2.796579 3.289250 3.388425 3.220852 19 H 2.184984 2.752744 3.784724 4.446674 4.420292 20 H 1.096134 2.137525 3.315644 3.888131 3.555246 6 7 8 9 10 6 C 0.000000 7 H 1.096112 0.000000 8 C 1.532028 2.157230 0.000000 9 H 2.178076 2.470607 1.096696 0.000000 10 H 2.177362 3.072374 1.095289 1.777259 0.000000 11 H 2.184707 2.546354 1.098706 1.775268 1.769927 12 H 2.204306 2.464953 2.976744 3.933171 3.414257 13 H 3.491349 4.200190 4.296309 5.318557 4.138081 14 H 4.035211 4.971555 4.693361 5.470643 4.168602 15 H 3.705502 4.503957 4.322556 4.640970 3.933881 16 C 2.811260 2.823772 4.063815 4.181766 4.451918 17 H 3.035464 2.675899 4.181449 4.087633 4.778260 18 H 2.994905 2.952512 4.450187 4.777004 4.860310 19 H 3.793783 3.898428 4.929331 4.972080 5.172161 20 H 2.396663 2.861145 2.826660 2.678324 2.957006 11 12 13 14 15 11 H 0.000000 12 H 2.814180 0.000000 13 H 4.490917 2.419987 0.000000 14 H 5.348083 4.281496 2.479726 0.000000 15 H 5.318057 5.076280 4.281388 2.420045 0.000000 16 C 4.928379 4.321019 4.691191 4.295211 2.977216 17 H 4.970556 4.640418 5.469418 5.317864 3.933102 18 H 5.169228 3.930401 4.165395 4.137313 3.415924 19 H 5.871807 5.315966 5.344566 4.488427 2.814283 20 H 3.901003 4.505193 4.971986 4.200197 2.463791 16 17 18 19 20 16 C 0.000000 17 H 1.096836 0.000000 18 H 1.095297 1.777379 0.000000 19 H 1.098704 1.775674 1.769946 0.000000 20 H 2.157377 2.470273 3.072453 2.546836 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3471062 2.0998788 1.4944904 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.9597596045 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.33D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.031451 -0.002202 -0.067142 Rot= 0.999996 0.001378 0.000429 0.002544 Ang= 0.34 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 Symmetry not 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) = -312.023829615 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051499003 -0.017544341 -0.025008953 2 6 -0.007598643 0.004534108 0.001202439 3 6 -0.000121666 0.001055865 0.002523277 4 6 0.002265104 -0.000453551 0.001555412 5 6 0.005654628 -0.005053907 -0.004657982 6 6 -0.051567902 0.017458005 0.025068482 7 1 -0.003204985 0.000161680 0.000968542 8 6 -0.004247107 0.002125171 0.001047367 9 1 0.000311779 0.000330637 -0.000216702 10 1 0.000166348 0.000090328 0.000016955 11 1 -0.000732295 -0.000666076 0.000554174 12 1 0.000302306 0.000132468 0.001196065 13 1 -0.000068911 -0.000288441 -0.000222657 14 1 -0.000147888 0.000241661 -0.000253356 15 1 0.000853946 0.000193460 0.000903871 16 6 0.003575639 -0.002263226 -0.002515710 17 1 -0.000316502 -0.000291786 0.000312219 18 1 -0.000067735 -0.000049851 0.000168899 19 1 0.000770421 0.000668204 -0.000498026 20 1 0.002674460 -0.000380407 -0.002144314 ------------------------------------------------------------------- Cartesian Forces: Max 0.051567902 RMS 0.011127799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063854977 RMS 0.007767591 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.04D-03 DEPred=-5.13D-04 R=-2.02D+00 Trust test=-2.02D+00 RLast= 8.64D-01 DXMaxT set to 4.19D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00387 0.00476 0.01085 0.01685 Eigenvalues --- 0.01928 0.01989 0.02396 0.02547 0.05092 Eigenvalues --- 0.06662 0.06957 0.06984 0.07022 0.08403 Eigenvalues --- 0.09846 0.11912 0.14689 0.14853 0.15549 Eigenvalues --- 0.15950 0.16000 0.16045 0.16063 0.16138 Eigenvalues --- 0.16223 0.16619 0.16851 0.21968 0.22279 Eigenvalues --- 0.26710 0.28276 0.29446 0.29527 0.31254 Eigenvalues --- 0.31695 0.33228 0.33309 0.34035 0.34052 Eigenvalues --- 0.34149 0.34189 0.34377 0.34588 0.34958 Eigenvalues --- 0.35020 0.35099 0.35150 0.49108 0.51787 Eigenvalues --- 0.61733 1.12557 1.525491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.58664113D-04 EMin= 3.22121158D-03 Quartic linear search produced a step of -0.68319. Iteration 1 RMS(Cart)= 0.19656563 RMS(Int)= 0.00903653 Iteration 2 RMS(Cart)= 0.01666186 RMS(Int)= 0.00067754 Iteration 3 RMS(Cart)= 0.00010622 RMS(Int)= 0.00067529 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00067529 Iteration 1 RMS(Cart)= 0.00022028 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00001685 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82930 0.00146 -0.00038 -0.00003 -0.00075 2.82854 R2 3.49788 -0.06385 -0.00000 0.00000 -0.00000 3.49788 R3 2.89571 -0.00160 -0.00323 -0.00049 -0.00372 2.89199 R4 2.07139 0.00015 0.00229 -0.00034 0.00195 2.07334 R5 2.53216 0.00444 0.00223 -0.00013 0.00264 2.53479 R6 2.06334 -0.00016 -0.00001 0.00020 0.00019 2.06353 R7 2.75203 0.00750 0.00652 0.00115 0.00863 2.76067 R8 2.05653 -0.00012 -0.00008 -0.00009 -0.00017 2.05637 R9 2.53208 0.00453 0.00228 0.00000 0.00282 2.53490 R10 2.05657 -0.00012 -0.00009 -0.00008 -0.00017 2.05640 R11 2.82984 0.00134 -0.00063 -0.00001 -0.00098 2.82886 R12 2.06327 -0.00014 0.00003 0.00021 0.00023 2.06350 R13 2.07135 0.00016 0.00229 -0.00030 0.00199 2.07334 R14 2.89511 -0.00148 -0.00290 -0.00066 -0.00355 2.89156 R15 2.07246 0.00005 0.00002 0.00016 0.00017 2.07263 R16 2.06980 0.00012 0.00037 -0.00013 0.00024 2.07004 R17 2.07625 -0.00061 0.00004 -0.00015 -0.00010 2.07615 R18 2.07272 -0.00005 -0.00012 0.00018 0.00006 2.07278 R19 2.06981 0.00011 0.00038 -0.00017 0.00021 2.07002 R20 2.07625 -0.00063 0.00005 -0.00014 -0.00008 2.07616 A1 1.94915 0.00555 0.01165 0.00320 0.01483 1.96398 A2 1.92093 -0.00075 -0.00320 0.00208 -0.00116 1.91977 A3 1.90587 0.00078 0.00044 0.00169 0.00210 1.90797 A4 2.17266 -0.00819 0.00519 -0.00306 0.00375 2.17641 A5 2.02142 0.00576 -0.00004 0.00380 0.00285 2.02427 A6 2.08573 0.00271 -0.00305 0.00027 -0.00369 2.08204 A7 2.13374 -0.00108 0.01422 -0.00093 0.01634 2.15008 A8 2.09247 0.00037 -0.00688 0.00034 -0.00804 2.08442 A9 2.05684 0.00074 -0.00726 0.00059 -0.00817 2.04867 A10 2.13397 -0.00106 0.01408 -0.00064 0.01649 2.15046 A11 2.05665 0.00074 -0.00716 0.00041 -0.00825 2.04840 A12 2.09244 0.00034 -0.00683 0.00019 -0.00813 2.08430 A13 2.17263 -0.00809 0.00523 -0.00287 0.00400 2.17662 A14 2.08575 0.00267 -0.00310 -0.00001 -0.00399 2.08176 A15 2.02149 0.00569 -0.00009 0.00374 0.00277 2.02427 A16 1.92132 -0.00084 -0.00330 0.00149 -0.00184 1.91947 A17 1.94919 0.00563 0.01155 0.00387 0.01539 1.96458 A18 1.90607 0.00078 0.00029 0.00184 0.00210 1.90817 A19 1.93411 0.00099 0.00128 -0.00007 0.00122 1.93532 A20 1.93459 0.00028 0.00157 0.00017 0.00174 1.93633 A21 1.94121 -0.00163 0.00002 -0.00032 -0.00030 1.94091 A22 1.89103 -0.00024 -0.00123 0.00009 -0.00115 1.88988 A23 1.88364 0.00015 -0.00194 -0.00011 -0.00205 1.88158 A24 1.87714 0.00045 0.00015 0.00025 0.00040 1.87754 A25 1.93375 0.00103 0.00138 -0.00001 0.00138 1.93512 A26 1.93449 0.00027 0.00161 -0.00022 0.00139 1.93588 A27 1.94121 -0.00162 0.00010 -0.00018 -0.00008 1.94113 A28 1.89103 -0.00024 -0.00128 0.00020 -0.00108 1.88996 A29 1.88410 0.00011 -0.00215 -0.00010 -0.00225 1.88184 A30 1.87716 0.00045 0.00015 0.00033 0.00049 1.87765 D1 1.68890 -0.00074 0.21118 -0.02116 0.18997 1.87887 D2 -1.36378 -0.00457 0.16878 -0.03458 0.13423 -1.22955 D3 -2.47442 0.00345 0.21740 -0.01543 0.20193 -2.27249 D4 0.75608 -0.00038 0.17499 -0.02885 0.14619 0.90227 D5 3.08180 0.00146 0.02097 0.00657 0.02755 3.10934 D6 -1.10139 0.00202 0.02136 0.00667 0.02803 -1.07336 D7 0.98608 0.00170 0.02269 0.00682 0.02952 1.01560 D8 0.95324 -0.00178 0.01695 0.00067 0.01762 0.97086 D9 3.05324 -0.00122 0.01733 0.00078 0.01810 3.07134 D10 -1.14247 -0.00154 0.01867 0.00093 0.01959 -1.12288 D11 0.06002 -0.00558 -0.02371 -0.00929 -0.03282 0.02720 D12 -3.06356 -0.00755 -0.03632 -0.00899 -0.04502 -3.10858 D13 3.10965 -0.00150 0.02021 0.00475 0.02496 3.13460 D14 -0.01393 -0.00347 0.00759 0.00505 0.01276 -0.00118 D15 0.22652 -0.00829 -0.11138 0.02196 -0.08906 0.13746 D16 -2.93217 -0.00643 -0.09889 0.01951 -0.07912 -3.01128 D17 -2.93273 -0.00635 -0.09902 0.02166 -0.07710 -3.00983 D18 0.19176 -0.00449 -0.08652 0.01922 -0.06716 0.12461 D19 0.05941 -0.00563 -0.02192 -0.01036 -0.03212 0.02729 D20 3.10975 -0.00158 0.02070 0.00168 0.02238 3.13213 D21 -3.06475 -0.00753 -0.03467 -0.00787 -0.04226 -3.10700 D22 -0.01441 -0.00349 0.00796 0.00417 0.01224 -0.00217 D23 -2.47197 0.00338 0.21468 -0.01362 0.20102 -2.27095 D24 1.69080 -0.00081 0.20879 -0.01959 0.18915 1.87996 D25 0.75784 -0.00042 0.17353 -0.02510 0.14847 0.90631 D26 -1.36257 -0.00461 0.16763 -0.03107 0.13660 -1.22597 D27 3.08305 0.00144 0.02051 0.00687 0.02739 3.11044 D28 -1.09984 0.00198 0.02085 0.00705 0.02791 -1.07193 D29 0.98767 0.00166 0.02209 0.00727 0.02937 1.01704 D30 0.95385 -0.00175 0.01678 0.00117 0.01794 0.97179 D31 3.05415 -0.00120 0.01712 0.00135 0.01846 3.07261 D32 -1.14153 -0.00152 0.01836 0.00157 0.01992 -1.12161 Item Value Threshold Converged? Maximum Force 0.009124 0.000450 NO RMS Force 0.003059 0.000300 NO Maximum Displacement 0.433702 0.001800 NO RMS Displacement 0.202098 0.001200 NO Predicted change in Energy=-6.696902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264190 -0.038636 -0.136869 2 6 0 0.016660 0.573228 1.199977 3 6 0 1.131737 0.365155 1.915899 4 6 0 2.235504 -0.471820 1.451842 5 6 0 2.301009 -0.980709 0.212436 6 6 0 1.287512 -0.739860 -0.862614 7 1 0 0.980845 -1.693940 -1.309221 8 6 0 1.806734 0.190004 -1.961302 9 1 0 1.055198 0.322232 -2.749118 10 1 0 2.055279 1.176234 -1.554472 11 1 0 2.715159 -0.214843 -2.428099 12 1 0 3.161165 -1.591596 -0.069213 13 1 0 3.038425 -0.677029 2.157093 14 1 0 1.233578 0.830499 2.894278 15 1 0 -0.772230 1.206138 1.611660 16 6 0 -1.336394 -1.128527 -0.069276 17 1 0 -1.544022 -1.534922 -1.066699 18 1 0 -1.016323 -1.952428 0.577764 19 1 0 -2.278544 -0.734860 0.336224 20 1 0 -0.579403 0.737164 -0.845776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496801 0.000000 3 C 2.515058 1.341355 0.000000 4 C 2.993346 2.465527 1.460882 0.000000 5 C 2.754953 2.933975 2.465834 1.341412 0.000000 6 C 1.851000 2.755639 2.994237 2.515400 1.496969 7 H 2.380032 3.516500 3.829365 3.269741 2.137047 8 C 2.769397 3.653069 3.939415 3.503056 2.517938 9 H 2.948704 4.091077 4.665843 4.435279 3.467060 10 H 2.977489 3.479450 3.681611 3.433145 2.799062 11 H 3.762619 4.589759 4.659823 3.917914 2.780377 12 H 3.761558 4.023085 3.447915 2.103415 1.091960 13 H 4.071496 3.407386 2.186271 1.088197 2.101831 14 H 3.490926 2.101841 1.088183 2.186438 3.407662 15 H 2.205657 1.091973 2.103545 3.447832 4.023050 16 C 1.530376 2.517484 3.501953 3.937450 3.651289 17 H 2.177482 3.466677 4.434622 4.664552 4.089940 18 H 2.176926 2.798776 3.431612 3.678395 3.475975 19 H 2.183155 2.779411 3.916047 4.657298 4.587818 20 H 1.097166 2.137118 3.270052 3.829411 3.516771 6 7 8 9 10 6 C 0.000000 7 H 1.097165 0.000000 8 C 1.530149 2.157903 0.000000 9 H 2.177363 2.478665 1.096788 0.000000 10 H 2.177051 3.074484 1.095416 1.776699 0.000000 11 H 2.182788 2.539185 1.098652 1.773970 1.770244 12 H 2.205791 2.510356 2.930628 3.908928 3.330144 13 H 3.491171 4.157292 4.385201 5.385408 4.263435 14 H 4.072244 4.909793 4.931065 5.669045 4.537191 15 H 3.761845 4.473843 4.522128 4.810111 4.245008 16 C 2.768633 2.688261 3.898402 3.873753 4.361327 17 H 2.948112 2.541468 3.873403 3.610472 4.532467 18 H 2.975343 2.759748 4.359647 4.531382 4.875418 19 H 3.762180 3.775042 4.777394 4.663756 5.099905 20 H 2.380600 2.925648 2.690248 2.542991 2.763436 11 12 13 14 15 11 H 0.000000 12 H 2.767438 0.000000 13 H 4.619752 2.409966 0.000000 14 H 5.622768 4.285372 2.464458 0.000000 15 H 5.522746 5.111188 4.285430 2.410286 0.000000 16 C 4.776394 4.521335 4.929463 4.384654 2.931636 17 H 4.662257 4.810091 5.668125 5.385130 3.909307 18 H 5.096898 4.242663 4.534524 4.262978 3.332427 19 H 5.731402 5.521667 5.620416 4.618332 2.768248 20 H 3.776798 4.474150 4.909771 4.157357 2.509206 16 17 18 19 20 16 C 0.000000 17 H 1.096868 0.000000 18 H 1.095409 1.776805 0.000000 19 H 1.098659 1.774208 1.770315 0.000000 20 H 2.157959 2.478240 3.074292 2.539893 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2635508 2.1799067 1.4034143 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.0784090581 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.009852 0.000677 -0.022450 Rot= 0.999999 0.000680 0.000256 0.001343 Ang= 0.17 deg. B after Tr= 0.021284 0.002028 0.045002 Rot= 0.999999 -0.000847 -0.000221 -0.001483 Ang= -0.20 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.024995861 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049588287 -0.024152544 -0.023235678 2 6 -0.002483600 0.002654383 -0.000282468 3 6 0.000261806 -0.000041503 0.000938605 4 6 0.000657047 0.000292338 0.000716522 5 6 0.001570284 -0.002740999 -0.001664346 6 6 -0.049899278 0.023971473 0.023032720 7 1 -0.001701878 0.000260685 0.000573095 8 6 -0.000667690 0.000455266 0.000196827 9 1 0.000206547 0.000025554 -0.000026944 10 1 0.000059564 0.000071937 0.000065457 11 1 -0.000047103 -0.000049635 0.000141433 12 1 0.000112252 0.000418647 0.000288491 13 1 0.000089170 0.000095344 -0.000089255 14 1 -0.000109371 -0.000142546 0.000071731 15 1 0.000215643 -0.000380445 0.000374109 16 6 0.000657246 -0.000444490 -0.000410019 17 1 -0.000149554 0.000000477 0.000216538 18 1 0.000006747 -0.000056169 0.000106225 19 1 0.000147820 0.000074194 0.000005736 20 1 0.001486062 -0.000311968 -0.001018777 ------------------------------------------------------------------- Cartesian Forces: Max 0.049899278 RMS 0.010965342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060529544 RMS 0.006818052 Search for a local minimum. Step number 8 out of a maximum of 92 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 DE= -1.30D-04 DEPred=-6.70D-04 R= 1.94D-01 Trust test= 1.94D-01 RLast= 3.47D-01 DXMaxT set to 4.19D-01 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00328 0.00388 0.01085 0.01703 Eigenvalues --- 0.01961 0.01993 0.02323 0.02547 0.05072 Eigenvalues --- 0.06634 0.06956 0.06980 0.07006 0.08336 Eigenvalues --- 0.09914 0.12027 0.14737 0.14927 0.15551 Eigenvalues --- 0.15968 0.16001 0.16045 0.16065 0.16143 Eigenvalues --- 0.16227 0.16636 0.16858 0.21970 0.22348 Eigenvalues --- 0.26541 0.28196 0.29461 0.29476 0.31275 Eigenvalues --- 0.31688 0.33230 0.33312 0.34035 0.34052 Eigenvalues --- 0.34145 0.34189 0.34377 0.34596 0.34985 Eigenvalues --- 0.35022 0.35099 0.35149 0.48476 0.51797 Eigenvalues --- 0.67974 0.99441 1.524461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.89653341D-05 EMin= 1.56451641D-03 Quartic linear search produced a step of -0.00115. Iteration 1 RMS(Cart)= 0.03338884 RMS(Int)= 0.00025787 Iteration 2 RMS(Cart)= 0.00045325 RMS(Int)= 0.00002764 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002764 Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82854 0.00116 0.00000 0.00183 0.00185 2.83039 R2 3.49788 -0.06053 0.00000 0.00000 0.00000 3.49788 R3 2.89199 -0.00016 -0.00000 -0.00010 -0.00010 2.89189 R4 2.07334 0.00001 0.00000 -0.00019 -0.00019 2.07315 R5 2.53479 0.00138 0.00000 0.00133 0.00131 2.53611 R6 2.06353 -0.00024 -0.00000 -0.00067 -0.00067 2.06286 R7 2.76067 0.00108 0.00000 0.00068 0.00064 2.76131 R8 2.05637 -0.00001 0.00000 0.00012 0.00012 2.05649 R9 2.53490 0.00125 0.00000 0.00122 0.00120 2.53610 R10 2.05640 -0.00001 0.00000 0.00014 0.00014 2.05653 R11 2.82886 0.00099 0.00000 0.00188 0.00189 2.83075 R12 2.06350 -0.00022 -0.00000 -0.00069 -0.00069 2.06282 R13 2.07334 0.00002 0.00000 -0.00019 -0.00019 2.07315 R14 2.89156 -0.00012 -0.00000 -0.00030 -0.00031 2.89126 R15 2.07263 -0.00012 -0.00000 -0.00022 -0.00022 2.07241 R16 2.07004 0.00010 0.00000 0.00009 0.00009 2.07013 R17 2.07615 -0.00008 0.00000 -0.00004 -0.00004 2.07611 R18 2.07278 -0.00017 -0.00000 -0.00019 -0.00019 2.07259 R19 2.07002 0.00011 0.00000 0.00011 0.00011 2.07013 R20 2.07616 -0.00010 0.00000 -0.00009 -0.00009 2.07608 A1 1.96398 -0.00015 0.00000 -0.00101 -0.00101 1.96297 A2 1.91977 0.00057 -0.00000 0.00150 0.00150 1.92127 A3 1.90797 0.00062 -0.00000 0.00271 0.00271 1.91068 A4 2.17641 -0.00483 0.00000 -0.00420 -0.00430 2.17211 A5 2.02427 0.00276 -0.00000 0.00226 0.00226 2.02654 A6 2.08204 0.00205 -0.00000 0.00152 0.00152 2.08356 A7 2.15008 -0.00413 0.00001 -0.00034 -0.00046 2.14962 A8 2.08442 0.00203 -0.00000 0.00009 0.00014 2.08457 A9 2.04867 0.00210 -0.00000 0.00023 0.00028 2.04895 A10 2.15046 -0.00427 0.00000 -0.00038 -0.00050 2.14997 A11 2.04840 0.00219 -0.00000 0.00032 0.00038 2.04877 A12 2.08430 0.00208 -0.00000 0.00003 0.00008 2.08439 A13 2.17662 -0.00501 0.00000 -0.00414 -0.00422 2.17240 A14 2.08176 0.00215 -0.00000 0.00163 0.00165 2.08340 A15 2.02427 0.00284 -0.00000 0.00218 0.00219 2.02646 A16 1.91947 0.00060 -0.00000 0.00187 0.00187 1.92134 A17 1.96458 -0.00022 0.00000 -0.00092 -0.00092 1.96367 A18 1.90817 0.00062 -0.00000 0.00253 0.00253 1.91070 A19 1.93532 0.00030 0.00000 0.00046 0.00047 1.93579 A20 1.93633 -0.00004 0.00000 -0.00074 -0.00074 1.93559 A21 1.94091 -0.00025 0.00000 -0.00016 -0.00016 1.94075 A22 1.88988 -0.00003 -0.00000 0.00030 0.00030 1.89018 A23 1.88158 -0.00002 -0.00000 0.00030 0.00030 1.88189 A24 1.87754 0.00004 -0.00000 -0.00015 -0.00015 1.87739 A25 1.93512 0.00034 0.00000 0.00045 0.00045 1.93558 A26 1.93588 -0.00000 0.00000 -0.00061 -0.00061 1.93527 A27 1.94113 -0.00027 0.00000 -0.00036 -0.00036 1.94077 A28 1.88996 -0.00005 -0.00000 0.00029 0.00029 1.89024 A29 1.88184 -0.00005 -0.00000 0.00041 0.00041 1.88225 A30 1.87765 0.00003 -0.00000 -0.00016 -0.00016 1.87749 D1 1.87887 -0.00054 0.00014 -0.03274 -0.03261 1.84626 D2 -1.22955 0.00015 0.00013 -0.01791 -0.01779 -1.24734 D3 -2.27249 0.00055 0.00013 -0.02888 -0.02875 -2.30124 D4 0.90227 0.00125 0.00013 -0.01405 -0.01393 0.88834 D5 3.10934 0.00046 0.00000 -0.00831 -0.00830 3.10104 D6 -1.07336 0.00062 0.00000 -0.00805 -0.00804 -1.08140 D7 1.01560 0.00047 0.00000 -0.00889 -0.00888 1.00672 D8 0.97086 -0.00061 0.00001 -0.01148 -0.01147 0.95939 D9 3.07134 -0.00045 0.00001 -0.01122 -0.01121 3.06014 D10 -1.12288 -0.00059 0.00001 -0.01206 -0.01205 -1.13493 D11 0.02720 0.00098 -0.00000 0.00547 0.00546 0.03266 D12 -3.10858 0.00105 -0.00001 0.01115 0.01112 -3.09745 D13 3.13460 0.00028 0.00001 -0.00981 -0.00981 3.12480 D14 -0.00118 0.00034 -0.00000 -0.00413 -0.00414 -0.00531 D15 0.13746 0.00061 -0.00008 0.01847 0.01836 0.15583 D16 -3.01128 0.00056 -0.00008 0.01378 0.01369 -2.99759 D17 -3.00983 0.00055 -0.00008 0.01290 0.01281 -2.99703 D18 0.12461 0.00050 -0.00007 0.00821 0.00814 0.13274 D19 0.02729 0.00092 0.00000 0.00252 0.00251 0.02980 D20 3.13213 0.00028 0.00001 -0.00863 -0.00862 3.12351 D21 -3.10700 0.00098 -0.00001 0.00729 0.00727 -3.09973 D22 -0.00217 0.00033 -0.00000 -0.00385 -0.00386 -0.00603 D23 -2.27095 0.00055 0.00013 -0.02533 -0.02520 -2.29615 D24 1.87996 -0.00053 0.00013 -0.02930 -0.02917 1.85079 D25 0.90631 0.00118 0.00012 -0.01451 -0.01440 0.89191 D26 -1.22597 0.00010 0.00012 -0.01848 -0.01836 -1.24433 D27 3.11044 0.00046 0.00000 -0.00662 -0.00662 3.10382 D28 -1.07193 0.00060 0.00000 -0.00643 -0.00642 -1.07835 D29 1.01704 0.00046 0.00000 -0.00721 -0.00720 1.00983 D30 0.97179 -0.00060 0.00001 -0.01020 -0.01020 0.96159 D31 3.07261 -0.00046 0.00001 -0.01001 -0.01000 3.06261 D32 -1.12161 -0.00060 0.00001 -0.01079 -0.01078 -1.13239 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.071865 0.001800 NO RMS Displacement 0.033465 0.001200 NO Predicted change in Energy=-5.834206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272010 -0.046375 -0.146173 2 6 0 0.018929 0.592177 1.177060 3 6 0 1.131677 0.376766 1.895732 4 6 0 2.219817 -0.487804 1.444471 5 6 0 2.284062 -1.002320 0.206638 6 6 0 1.283714 -0.734601 -0.875740 7 1 0 0.971970 -1.677355 -1.342200 8 6 0 1.822345 0.212387 -1.949961 9 1 0 1.084267 0.359851 -2.747574 10 1 0 2.066195 1.190783 -1.521806 11 1 0 2.737684 -0.186414 -2.408334 12 1 0 3.135008 -1.627710 -0.069695 13 1 0 3.013725 -0.706075 2.156091 14 1 0 1.240803 0.852843 2.868215 15 1 0 -0.762847 1.238122 1.581062 16 6 0 -1.331911 -1.145559 -0.044738 17 1 0 -1.554629 -1.566696 -1.032632 18 1 0 -0.991088 -1.957748 0.606594 19 1 0 -2.269680 -0.755704 0.374254 20 1 0 -0.600334 0.712915 -0.866751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497778 0.000000 3 C 2.513715 1.342051 0.000000 4 C 2.989015 2.466126 1.461221 0.000000 5 C 2.751692 2.935127 2.466355 1.342045 0.000000 6 C 1.851000 2.752092 2.989868 2.514076 1.497969 7 H 2.374460 3.522178 3.837854 3.276842 2.139196 8 C 2.776136 3.629712 3.910678 3.488614 2.517859 9 H 2.961721 4.073287 4.643579 4.425069 3.467331 10 H 2.981633 3.439987 3.635315 3.411753 2.800837 11 H 3.767657 4.566496 4.628327 3.899119 2.776608 12 H 3.756892 4.023959 3.448792 2.104676 1.091596 13 H 4.065916 3.407750 2.186878 1.088271 2.102507 14 H 3.490520 2.102600 1.088246 2.186972 3.407933 15 H 2.207758 1.091621 2.104798 3.448733 4.023963 16 C 1.530321 2.517397 3.485996 3.907065 3.627529 17 H 2.177681 3.466923 4.423642 4.641820 4.073065 18 H 2.176482 2.801372 3.408514 3.629420 3.435028 19 H 2.182814 2.774709 3.894434 4.623064 4.563494 20 H 1.097065 2.138978 3.277830 3.838844 3.523342 6 7 8 9 10 6 C 0.000000 7 H 1.097066 0.000000 8 C 1.529987 2.159545 0.000000 9 H 2.177468 2.477477 1.096672 0.000000 10 H 2.176415 3.075029 1.095463 1.776834 0.000000 11 H 2.182517 2.545052 1.098632 1.774057 1.770170 12 H 2.207859 2.510073 2.940143 3.914968 3.345877 13 H 3.490809 4.165356 4.372942 5.376331 4.245328 14 H 4.066819 4.919529 4.895222 5.639559 4.479705 15 H 3.757117 4.478287 4.494828 4.787513 4.199228 16 C 2.775058 2.697050 3.927241 3.925493 4.380337 17 H 2.961957 2.547897 3.925631 3.690038 4.577483 18 H 2.977940 2.780291 4.377312 4.574801 4.877532 19 H 3.766900 3.782056 4.804564 4.715848 5.116998 20 H 2.375926 2.900273 2.700601 2.549516 2.787084 11 12 13 14 15 11 H 0.000000 12 H 2.775686 0.000000 13 H 4.602197 2.412104 0.000000 14 H 5.582353 4.286312 2.465886 0.000000 15 H 5.495298 5.111875 4.286380 2.412429 0.000000 16 C 4.802931 4.492934 4.890945 4.370098 2.940918 17 H 4.713988 4.787866 5.637240 5.374497 3.914757 18 H 5.111864 4.194158 4.472824 4.242133 3.348920 19 H 5.756785 5.492553 5.576000 4.596820 2.775297 20 H 3.785187 4.479577 4.920623 4.166453 2.508793 16 17 18 19 20 16 C 0.000000 17 H 1.096765 0.000000 18 H 1.095465 1.776953 0.000000 19 H 1.098613 1.774354 1.770223 0.000000 20 H 2.159823 2.476857 3.075040 2.546301 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2748549 2.1632593 1.4171837 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.2465837765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.17D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.003111 0.000163 -0.007152 Rot= 1.000000 0.000190 0.000063 0.000284 Ang= 0.04 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 Symmetry not 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) = -312.025070391 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050326461 -0.022227772 -0.023531469 2 6 -0.002020135 0.001629933 -0.000268647 3 6 -0.000317538 -0.000193998 0.000841074 4 6 0.000865902 0.000338032 0.000207417 5 6 0.001021270 -0.001949052 -0.001519861 6 6 -0.050333562 0.022216363 0.023808014 7 1 -0.001243412 0.000212952 0.000370342 8 6 -0.001042884 0.000698734 0.000437630 9 1 0.000154984 0.000064715 -0.000072676 10 1 0.000083743 0.000063216 0.000026953 11 1 -0.000117502 -0.000115849 0.000186809 12 1 0.000151208 0.000165414 0.000373866 13 1 0.000015030 0.000081979 -0.000061182 14 1 -0.000017620 -0.000054422 -0.000010302 15 1 0.000260877 -0.000061346 0.000357620 16 6 0.001118072 -0.000608269 -0.000533116 17 1 -0.000145110 -0.000048623 0.000165925 18 1 -0.000034566 -0.000034992 0.000108354 19 1 0.000190881 0.000130598 -0.000052980 20 1 0.001083899 -0.000307612 -0.000833770 ------------------------------------------------------------------- Cartesian Forces: Max 0.050333562 RMS 0.010953024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060691634 RMS 0.006819064 Search for a local minimum. Step number 9 out of a maximum of 92 on scan point 7 out of 21 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 7 6 8 9 DE= -7.45D-05 DEPred=-5.83D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 7.0438D-01 2.4664D-01 Trust test= 1.28D+00 RLast= 8.22D-02 DXMaxT set to 4.19D-01 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00341 0.00389 0.01085 0.01597 Eigenvalues --- 0.01900 0.01984 0.02336 0.02558 0.05070 Eigenvalues --- 0.06370 0.06947 0.06979 0.07009 0.07569 Eigenvalues --- 0.09918 0.11793 0.14698 0.14990 0.15551 Eigenvalues --- 0.15958 0.15990 0.16027 0.16056 0.16096 Eigenvalues --- 0.16219 0.16606 0.16660 0.19820 0.21972 Eigenvalues --- 0.22266 0.27570 0.29263 0.29552 0.31298 Eigenvalues --- 0.31741 0.33142 0.33290 0.34033 0.34042 Eigenvalues --- 0.34092 0.34189 0.34366 0.34524 0.34914 Eigenvalues --- 0.35016 0.35081 0.35127 0.38271 0.51801 Eigenvalues --- 0.57175 0.80081 1.522361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.93103489D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.36889 -1.36889 Iteration 1 RMS(Cart)= 0.04962870 RMS(Int)= 0.00060400 Iteration 2 RMS(Cart)= 0.00106405 RMS(Int)= 0.00008567 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00008567 Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83039 0.00060 0.00253 -0.00086 0.00171 2.83210 R2 3.49788 -0.06069 0.00000 0.00000 0.00000 3.49788 R3 2.89189 -0.00040 -0.00014 -0.00175 -0.00189 2.88999 R4 2.07315 0.00001 -0.00026 -0.00031 -0.00057 2.07258 R5 2.53611 0.00071 0.00180 0.00046 0.00219 2.53830 R6 2.06286 -0.00009 -0.00091 -0.00004 -0.00096 2.06191 R7 2.76131 0.00094 0.00088 0.00267 0.00342 2.76473 R8 2.05649 -0.00003 0.00016 -0.00003 0.00013 2.05662 R9 2.53610 0.00073 0.00164 0.00071 0.00228 2.53838 R10 2.05653 -0.00005 0.00019 -0.00005 0.00014 2.05668 R11 2.83075 0.00049 0.00259 -0.00073 0.00190 2.83265 R12 2.06282 -0.00007 -0.00094 -0.00000 -0.00094 2.06187 R13 2.07315 0.00001 -0.00025 -0.00033 -0.00058 2.07257 R14 2.89126 -0.00029 -0.00042 -0.00130 -0.00172 2.88954 R15 2.07241 -0.00004 -0.00030 0.00021 -0.00009 2.07232 R16 2.07013 0.00009 0.00012 -0.00003 0.00009 2.07022 R17 2.07611 -0.00013 -0.00005 -0.00007 -0.00012 2.07599 R18 2.07259 -0.00010 -0.00026 0.00011 -0.00015 2.07243 R19 2.07013 0.00008 0.00015 -0.00008 0.00007 2.07020 R20 2.07608 -0.00014 -0.00012 -0.00006 -0.00018 2.07590 A1 1.96297 0.00055 -0.00138 0.00388 0.00245 1.96542 A2 1.92127 0.00030 0.00205 0.00503 0.00701 1.92828 A3 1.91068 0.00048 0.00371 0.00413 0.00778 1.91847 A4 2.17211 -0.00462 -0.00588 -0.00539 -0.01154 2.16057 A5 2.02654 0.00277 0.00310 0.00582 0.00896 2.03550 A6 2.08356 0.00186 0.00209 -0.00003 0.00210 2.08566 A7 2.14962 -0.00397 -0.00063 0.00251 0.00150 2.15112 A8 2.08457 0.00200 0.00020 -0.00073 -0.00036 2.08421 A9 2.04895 0.00197 0.00038 -0.00173 -0.00117 2.04777 A10 2.14997 -0.00401 -0.00068 0.00279 0.00173 2.15170 A11 2.04877 0.00200 0.00052 -0.00189 -0.00120 2.04758 A12 2.08439 0.00201 0.00011 -0.00087 -0.00058 2.08381 A13 2.17240 -0.00464 -0.00577 -0.00459 -0.01061 2.16180 A14 2.08340 0.00188 0.00225 -0.00049 0.00182 2.08522 A15 2.02646 0.00277 0.00300 0.00522 0.00829 2.03475 A16 1.92134 0.00023 0.00255 0.00401 0.00649 1.92783 A17 1.96367 0.00056 -0.00126 0.00446 0.00316 1.96682 A18 1.91070 0.00051 0.00347 0.00429 0.00769 1.91839 A19 1.93579 0.00033 0.00064 0.00082 0.00145 1.93724 A20 1.93559 0.00005 -0.00101 -0.00026 -0.00127 1.93432 A21 1.94075 -0.00040 -0.00022 -0.00011 -0.00033 1.94042 A22 1.89018 -0.00006 0.00040 0.00009 0.00049 1.89067 A23 1.88189 0.00001 0.00041 -0.00049 -0.00007 1.88181 A24 1.87739 0.00007 -0.00020 -0.00007 -0.00027 1.87711 A25 1.93558 0.00036 0.00062 0.00069 0.00131 1.93689 A26 1.93527 0.00006 -0.00083 -0.00049 -0.00133 1.93395 A27 1.94077 -0.00038 -0.00049 0.00008 -0.00041 1.94036 A28 1.89024 -0.00007 0.00040 0.00019 0.00058 1.89082 A29 1.88225 -0.00003 0.00056 -0.00047 0.00009 1.88235 A30 1.87749 0.00006 -0.00021 -0.00002 -0.00023 1.87726 D1 1.84626 -0.00055 -0.04463 -0.00799 -0.05264 1.79363 D2 -1.24734 -0.00078 -0.02435 -0.01785 -0.04221 -1.28955 D3 -2.30124 0.00066 -0.03935 0.00365 -0.03570 -2.33693 D4 0.88834 0.00044 -0.01907 -0.00621 -0.02527 0.86307 D5 3.10104 0.00049 -0.01137 0.01832 0.00697 3.10801 D6 -1.08140 0.00068 -0.01101 0.01869 0.00769 -1.07371 D7 1.00672 0.00054 -0.01216 0.01840 0.00625 1.01297 D8 0.95939 -0.00062 -0.01570 0.00625 -0.00946 0.94993 D9 3.06014 -0.00042 -0.01534 0.00662 -0.00874 3.05139 D10 -1.13493 -0.00057 -0.01649 0.00632 -0.01018 -1.14511 D11 0.03266 -0.00036 0.00747 -0.00348 0.00396 0.03662 D12 -3.09745 -0.00075 0.01523 -0.00848 0.00670 -3.09075 D13 3.12480 -0.00011 -0.01342 0.00683 -0.00659 3.11821 D14 -0.00531 -0.00050 -0.00567 0.00183 -0.00385 -0.00916 D15 0.15583 -0.00123 0.02514 -0.00046 0.02462 0.18045 D16 -2.99759 -0.00091 0.01875 0.00225 0.02095 -2.97663 D17 -2.99703 -0.00085 0.01753 0.00445 0.02193 -2.97509 D18 0.13274 -0.00053 0.01114 0.00716 0.01827 0.15101 D19 0.02980 -0.00039 0.00343 0.00010 0.00350 0.03331 D20 3.12351 -0.00018 -0.01180 0.00390 -0.00789 3.11562 D21 -3.09973 -0.00072 0.00995 -0.00265 0.00724 -3.09249 D22 -0.00603 -0.00051 -0.00529 0.00114 -0.00415 -0.01018 D23 -2.29615 0.00058 -0.03450 -0.00026 -0.03474 -2.33090 D24 1.85079 -0.00063 -0.03992 -0.01177 -0.05171 1.79908 D25 0.89191 0.00039 -0.01971 -0.00381 -0.02351 0.86841 D26 -1.24433 -0.00082 -0.02513 -0.01533 -0.04047 -1.28480 D27 3.10382 0.00045 -0.00906 0.01567 0.00663 3.11045 D28 -1.07835 0.00063 -0.00879 0.01615 0.00737 -1.07098 D29 1.00983 0.00049 -0.00986 0.01582 0.00597 1.01581 D30 0.96159 -0.00059 -0.01396 0.00438 -0.00959 0.95201 D31 3.06261 -0.00041 -0.01369 0.00486 -0.00884 3.05376 D32 -1.13239 -0.00056 -0.01476 0.00453 -0.01024 -1.14264 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.122705 0.001800 NO RMS Displacement 0.049793 0.001200 NO Predicted change in Energy=-1.005931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280259 -0.051595 -0.158923 2 6 0 0.021622 0.623513 1.144591 3 6 0 1.131690 0.394098 1.865233 4 6 0 2.195541 -0.512490 1.433051 5 6 0 2.258825 -1.039622 0.199175 6 6 0 1.277019 -0.733292 -0.891302 7 1 0 0.952873 -1.656998 -1.385850 8 6 0 1.832167 0.244931 -1.927144 9 1 0 1.104282 0.424784 -2.727411 10 1 0 2.077990 1.206162 -1.462656 11 1 0 2.749946 -0.144298 -2.388698 12 1 0 3.094092 -1.690244 -0.064477 13 1 0 2.973890 -0.749704 2.155825 14 1 0 1.256665 0.888804 2.826523 15 1 0 -0.743669 1.295604 1.535941 16 6 0 -1.313407 -1.170119 -0.016354 17 1 0 -1.539246 -1.622329 -0.989607 18 1 0 -0.945913 -1.956429 0.652066 19 1 0 -2.254119 -0.790053 0.404780 20 1 0 -0.622293 0.680760 -0.900247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498683 0.000000 3 C 2.507878 1.343208 0.000000 4 C 2.979327 2.469745 1.463032 0.000000 5 C 2.747977 2.943622 2.470170 1.343251 0.000000 6 C 1.851000 2.749872 2.981713 2.508994 1.498973 7 H 2.367125 3.531443 3.848183 3.286384 2.144520 8 C 2.770717 3.585659 3.859410 3.463616 2.520584 9 H 2.956522 4.025425 4.592829 4.402133 3.470210 10 H 2.973719 3.371330 3.553840 3.369377 2.799630 11 H 3.763327 4.529616 4.583073 3.879265 2.782066 12 H 3.752377 4.031798 3.452432 2.106440 1.091097 13 H 4.053998 3.409430 2.187791 1.088348 2.103295 14 H 3.487029 2.103475 1.088316 2.187894 3.409709 15 H 2.214105 1.091115 2.106684 3.452354 4.031774 16 C 1.529319 2.519367 3.459139 3.853046 3.581107 17 H 2.177680 3.469137 4.398862 4.587989 4.022200 18 H 2.174670 2.799072 3.363508 3.544521 3.363925 19 H 2.181561 2.779296 3.872834 4.575353 4.524514 20 H 1.096765 2.144590 3.287326 3.848157 3.531187 6 7 8 9 10 6 C 0.000000 7 H 1.096759 0.000000 8 C 1.529077 2.164137 0.000000 9 H 2.177676 2.481235 1.096627 0.000000 10 H 2.174737 3.077250 1.095511 1.777151 0.000000 11 H 2.181427 2.554102 1.098567 1.773919 1.769978 12 H 2.213855 2.516336 2.967640 3.940038 3.372912 13 H 3.487782 4.177457 4.354706 5.359184 4.209685 14 H 4.056332 4.931276 4.831473 5.575368 4.378624 15 H 3.753812 4.486979 4.442050 4.727518 4.118415 16 C 2.768873 2.692321 3.943110 3.967211 4.386350 17 H 2.954894 2.523661 3.966366 3.768139 4.616116 18 H 2.969760 2.801454 4.383610 4.614579 4.859837 19 H 3.761912 3.773957 4.817343 4.750296 5.122437 20 H 2.367912 2.860431 2.696078 2.526878 2.807824 11 12 13 14 15 11 H 0.000000 12 H 2.812541 0.000000 13 H 4.590137 2.414292 0.000000 14 H 5.522293 4.287833 2.466457 0.000000 15 H 5.448069 5.119086 4.288098 2.415040 0.000000 16 C 4.815720 4.438344 4.824523 4.350446 2.968840 17 H 4.747546 4.725283 5.569884 5.355908 3.940263 18 H 5.117562 4.111682 4.368332 4.204160 3.376071 19 H 5.767251 5.443704 5.513608 4.583558 2.812642 20 H 3.777327 4.486835 4.931363 4.178826 2.515508 16 17 18 19 20 16 C 0.000000 17 H 1.096685 0.000000 18 H 1.095501 1.777289 0.000000 19 H 1.098519 1.774272 1.770025 0.000000 20 H 2.164407 2.480525 3.077202 2.555239 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2868832 2.1515256 1.4450533 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7655427725 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.004607 0.000190 -0.009870 Rot= 1.000000 0.000263 0.000091 0.000553 Ang= 0.07 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 Symmetry not 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) = -312.025187764 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051219523 -0.021919637 -0.024119323 2 6 -0.000385237 0.000170304 -0.000515073 3 6 -0.000542486 -0.000288116 0.000541586 4 6 0.000730977 0.000351269 -0.000214090 5 6 -0.000120667 -0.000383419 -0.000792774 6 6 -0.051159878 0.021981445 0.024645675 7 1 -0.000500635 0.000186999 0.000055905 8 6 -0.000284017 0.000340018 0.000224608 9 1 0.000094718 -0.000003979 -0.000035516 10 1 0.000035872 0.000020278 0.000013287 11 1 -0.000038099 -0.000045576 0.000068855 12 1 0.000125783 -0.000038873 0.000256405 13 1 -0.000031329 0.000127472 0.000006258 14 1 0.000061917 -0.000106246 0.000013914 15 1 0.000132513 0.000064432 0.000198079 16 6 0.000425923 -0.000233001 -0.000146255 17 1 -0.000118630 -0.000004126 0.000109639 18 1 -0.000029581 -0.000016036 0.000050981 19 1 0.000035262 0.000031872 -0.000028539 20 1 0.000348072 -0.000235080 -0.000333620 ------------------------------------------------------------------- Cartesian Forces: Max 0.051219523 RMS 0.011103675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060116000 RMS 0.006729015 Search for a local minimum. Step number 10 out of a maximum of 92 on scan point 7 out of 21 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 7 6 8 9 10 DE= -1.17D-04 DEPred=-1.01D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.0438D-01 3.8146D-01 Trust test= 1.17D+00 RLast= 1.27D-01 DXMaxT set to 4.19D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00338 0.00389 0.01088 0.01668 Eigenvalues --- 0.01915 0.01980 0.02446 0.02554 0.05048 Eigenvalues --- 0.05271 0.06941 0.06973 0.07016 0.07056 Eigenvalues --- 0.09956 0.12007 0.14484 0.14880 0.15355 Eigenvalues --- 0.15557 0.15967 0.16005 0.16062 0.16096 Eigenvalues --- 0.16216 0.16458 0.16663 0.18895 0.21973 Eigenvalues --- 0.22963 0.27487 0.29188 0.29505 0.31307 Eigenvalues --- 0.32006 0.33196 0.33370 0.34023 0.34038 Eigenvalues --- 0.34070 0.34194 0.34349 0.34467 0.34926 Eigenvalues --- 0.35017 0.35067 0.35130 0.36880 0.51807 Eigenvalues --- 0.56324 0.68137 1.524641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-4.19582486D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01720 -0.09587 0.07867 Iteration 1 RMS(Cart)= 0.00437993 RMS(Int)= 0.00001245 Iteration 2 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83210 0.00044 -0.00012 -0.00014 -0.00025 2.83185 R2 3.49788 -0.06012 -0.00000 0.00000 -0.00000 3.49788 R3 2.88999 -0.00005 -0.00002 -0.00061 -0.00063 2.88936 R4 2.07258 -0.00004 0.00001 -0.00021 -0.00020 2.07238 R5 2.53830 -0.00033 -0.00007 0.00085 0.00079 2.53909 R6 2.06191 0.00002 0.00004 -0.00017 -0.00014 2.06177 R7 2.76473 -0.00079 0.00001 0.00165 0.00166 2.76639 R8 2.05662 -0.00003 -0.00001 0.00000 -0.00001 2.05661 R9 2.53838 -0.00063 -0.00005 0.00086 0.00081 2.53919 R10 2.05668 -0.00005 -0.00001 -0.00005 -0.00005 2.05663 R11 2.83265 0.00004 -0.00012 -0.00058 -0.00070 2.83195 R12 2.06187 0.00006 0.00004 -0.00011 -0.00007 2.06180 R13 2.07257 -0.00003 0.00000 -0.00019 -0.00019 2.07239 R14 2.88954 -0.00005 -0.00001 -0.00024 -0.00025 2.88929 R15 2.07232 -0.00004 0.00002 -0.00006 -0.00004 2.07228 R16 2.07022 0.00003 -0.00001 0.00005 0.00004 2.07025 R17 2.07599 -0.00004 0.00000 -0.00001 -0.00001 2.07598 R18 2.07243 -0.00007 0.00001 -0.00017 -0.00015 2.07228 R19 2.07020 0.00003 -0.00001 0.00007 0.00006 2.07026 R20 2.07590 -0.00003 0.00000 0.00002 0.00003 2.07593 A1 1.96542 -0.00018 0.00012 -0.00017 -0.00005 1.96537 A2 1.92828 0.00032 0.00000 0.00407 0.00407 1.93235 A3 1.91847 0.00017 -0.00008 0.00246 0.00238 1.92085 A4 2.16057 -0.00279 0.00014 -0.00250 -0.00235 2.15822 A5 2.03550 0.00167 -0.00002 0.00304 0.00302 2.03851 A6 2.08566 0.00114 -0.00008 -0.00078 -0.00087 2.08480 A7 2.15112 -0.00435 0.00006 0.00184 0.00192 2.15304 A8 2.08421 0.00229 -0.00002 0.00000 -0.00003 2.08418 A9 2.04777 0.00206 -0.00004 -0.00179 -0.00184 2.04593 A10 2.15170 -0.00468 0.00007 0.00151 0.00160 2.15330 A11 2.04758 0.00223 -0.00005 -0.00161 -0.00168 2.04590 A12 2.08381 0.00245 -0.00002 0.00016 0.00013 2.08393 A13 2.16180 -0.00346 0.00015 -0.00293 -0.00276 2.15903 A14 2.08522 0.00143 -0.00010 -0.00056 -0.00066 2.08456 A15 2.03475 0.00204 -0.00003 0.00326 0.00323 2.03797 A16 1.92783 0.00032 -0.00004 0.00425 0.00421 1.93204 A17 1.96682 -0.00027 0.00013 -0.00081 -0.00069 1.96613 A18 1.91839 0.00024 -0.00007 0.00266 0.00259 1.92098 A19 1.93724 0.00014 -0.00001 0.00105 0.00104 1.93828 A20 1.93432 0.00002 0.00004 -0.00055 -0.00052 1.93381 A21 1.94042 -0.00016 0.00001 -0.00025 -0.00024 1.94018 A22 1.89067 -0.00001 -0.00001 0.00033 0.00032 1.89099 A23 1.88181 -0.00001 -0.00003 -0.00039 -0.00042 1.88140 A24 1.87711 0.00002 0.00001 -0.00021 -0.00020 1.87691 A25 1.93689 0.00020 -0.00001 0.00128 0.00127 1.93816 A26 1.93395 0.00003 0.00003 -0.00030 -0.00028 1.93367 A27 1.94036 -0.00013 0.00002 -0.00028 -0.00026 1.94010 A28 1.89082 -0.00004 -0.00001 0.00023 0.00022 1.89104 A29 1.88235 -0.00008 -0.00003 -0.00066 -0.00069 1.88166 A30 1.87726 -0.00000 0.00001 -0.00031 -0.00030 1.87696 D1 1.79363 -0.00003 0.00166 -0.00429 -0.00264 1.79099 D2 -1.28955 -0.00033 0.00067 0.00053 0.00121 -1.28834 D3 -2.33693 0.00029 0.00165 0.00182 0.00347 -2.33346 D4 0.86307 -0.00001 0.00066 0.00665 0.00731 0.87039 D5 3.10801 0.00015 0.00077 0.00158 0.00235 3.11036 D6 -1.07371 0.00026 0.00077 0.00252 0.00328 -1.07043 D7 1.01297 0.00019 0.00081 0.00174 0.00255 1.01551 D8 0.94993 -0.00025 0.00074 -0.00541 -0.00467 0.94526 D9 3.05139 -0.00015 0.00073 -0.00447 -0.00374 3.04766 D10 -1.14511 -0.00021 0.00077 -0.00524 -0.00447 -1.14958 D11 0.03662 -0.00029 -0.00036 0.00752 0.00716 0.04378 D12 -3.09075 -0.00073 -0.00076 0.00284 0.00208 -3.08867 D13 3.11821 0.00003 0.00066 0.00268 0.00334 3.12155 D14 -0.00916 -0.00041 0.00026 -0.00200 -0.00174 -0.01090 D15 0.18045 -0.00128 -0.00102 -0.01129 -0.01231 0.16814 D16 -2.97663 -0.00089 -0.00072 -0.00753 -0.00824 -2.98488 D17 -2.97509 -0.00084 -0.00063 -0.00669 -0.00732 -2.98241 D18 0.15101 -0.00045 -0.00033 -0.00293 -0.00326 0.14776 D19 0.03331 -0.00033 -0.00014 0.00738 0.00724 0.04055 D20 3.11562 -0.00002 0.00054 0.00288 0.00343 3.11904 D21 -3.09249 -0.00072 -0.00045 0.00355 0.00310 -3.08939 D22 -0.01018 -0.00041 0.00023 -0.00094 -0.00071 -0.01089 D23 -2.33090 0.00025 0.00139 0.00192 0.00331 -2.32759 D24 1.79908 -0.00010 0.00141 -0.00413 -0.00272 1.79636 D25 0.86841 -0.00003 0.00073 0.00641 0.00714 0.87555 D26 -1.28480 -0.00039 0.00075 0.00036 0.00111 -1.28369 D27 3.11045 0.00015 0.00063 0.00060 0.00123 3.11168 D28 -1.07098 0.00024 0.00063 0.00134 0.00198 -1.06900 D29 1.01581 0.00018 0.00067 0.00055 0.00122 1.01703 D30 0.95201 -0.00026 0.00064 -0.00632 -0.00568 0.94633 D31 3.05376 -0.00016 0.00063 -0.00557 -0.00494 3.04883 D32 -1.14264 -0.00022 0.00067 -0.00636 -0.00569 -1.14833 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.015059 0.001800 NO RMS Displacement 0.004373 0.001200 NO Predicted change in Energy=-1.940739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279614 -0.049313 -0.159199 2 6 0 0.020297 0.624944 1.145055 3 6 0 1.129804 0.391686 1.866108 4 6 0 2.197691 -0.510266 1.431207 5 6 0 2.260426 -1.041346 0.198530 6 6 0 1.276514 -0.735627 -0.889706 7 1 0 0.944905 -1.657437 -1.382621 8 6 0 1.829680 0.243376 -1.925679 9 1 0 1.100868 0.424967 -2.724679 10 1 0 2.077353 1.203632 -1.460108 11 1 0 2.746319 -0.145890 -2.389454 12 1 0 3.097552 -1.690006 -0.063901 13 1 0 2.977698 -0.743072 2.153584 14 1 0 1.254637 0.883231 2.829033 15 1 0 -0.744565 1.295676 1.539361 16 6 0 -1.311613 -1.168682 -0.018540 17 1 0 -1.535194 -1.622765 -0.991350 18 1 0 -0.945120 -1.953445 0.652298 19 1 0 -2.253860 -0.789070 0.399598 20 1 0 -0.616081 0.680889 -0.905023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498549 0.000000 3 C 2.506553 1.343626 0.000000 4 C 2.979750 2.472171 1.463913 0.000000 5 C 2.750255 2.947985 2.472389 1.343679 0.000000 6 C 1.851000 2.751270 2.981085 2.507188 1.498601 7 H 2.362683 3.528925 3.845430 3.286807 2.147139 8 C 2.766811 3.584532 3.858687 3.460071 2.519587 9 H 2.951671 4.022744 4.590999 4.398758 3.469842 10 H 2.969433 3.369456 3.552578 3.363276 2.797235 11 H 3.760271 4.529695 4.583875 3.877010 2.781293 12 H 3.755823 4.036096 3.454043 2.106391 1.091059 13 H 4.054670 3.410986 2.187472 1.088319 2.103730 14 H 3.486129 2.103827 1.088313 2.187488 3.411035 15 H 2.215915 1.091042 2.106471 3.453982 4.036022 16 C 1.528984 2.518934 3.456466 3.853633 3.580894 17 H 2.178235 3.469290 4.396054 4.587032 4.020024 18 H 2.174200 2.796950 3.358315 3.544957 3.363533 19 H 2.181088 2.779736 3.872211 4.578019 4.525799 20 H 1.096658 2.147307 3.287996 3.846314 3.529620 6 7 8 9 10 6 C 0.000000 7 H 1.096661 0.000000 8 C 1.528948 2.165833 0.000000 9 H 2.178292 2.482308 1.096606 0.000000 10 H 2.174265 3.078013 1.095532 1.777353 0.000000 11 H 2.181138 2.558043 1.098564 1.773630 1.769861 12 H 2.215621 2.524673 2.968448 3.942030 3.370955 13 H 3.486502 4.180079 4.351024 5.355769 4.202266 14 H 4.055884 4.928383 4.831912 5.574708 4.379069 15 H 3.756503 4.484770 4.443036 4.727134 4.119284 16 C 2.764936 2.681692 3.936853 3.960174 4.380763 17 H 2.950092 2.511012 3.959524 3.761178 4.610721 18 H 2.965892 2.792975 4.378528 4.609435 4.854352 19 H 3.758817 3.763305 4.811254 4.742278 5.117497 20 H 2.364036 2.851762 2.686057 2.514867 2.799280 11 12 13 14 15 11 H 0.000000 12 H 2.813513 0.000000 13 H 4.587957 2.414185 0.000000 14 H 5.524202 4.288001 2.463744 0.000000 15 H 5.449768 5.123145 4.288241 2.414575 0.000000 16 C 4.809798 4.440110 4.826744 4.347948 2.970128 17 H 4.739959 4.725148 5.570517 5.353363 3.942955 18 H 5.113339 4.114066 4.371197 4.198075 3.374002 19 H 5.761449 5.446479 5.517951 4.583480 2.814817 20 H 3.767337 4.485499 4.929299 4.181351 2.523784 16 17 18 19 20 16 C 0.000000 17 H 1.096604 0.000000 18 H 1.095534 1.777391 0.000000 19 H 1.098533 1.773772 1.769867 0.000000 20 H 2.165763 2.481742 3.077862 2.558347 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2874236 2.1535949 1.4457147 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.8075133593 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000053 0.000045 -0.000116 Rot= 1.000000 0.000015 0.000004 0.000048 Ang= 0.01 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) = -312.025207879 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051446957 -0.022361551 -0.024163057 2 6 0.000212765 -0.000297124 -0.000281449 3 6 -0.000096169 -0.000015409 0.000040570 4 6 0.000120180 0.000056307 -0.000111857 5 6 -0.000345233 0.000181386 -0.000111772 6 6 -0.051440178 0.022423070 0.024376264 7 1 0.000002752 0.000071758 -0.000072678 8 6 0.000069765 0.000083885 0.000048967 9 1 0.000030422 -0.000023550 0.000006436 10 1 0.000008046 0.000008626 0.000000412 11 1 0.000009957 -0.000003018 0.000017429 12 1 0.000067998 -0.000009385 0.000064390 13 1 -0.000006167 0.000058503 0.000000007 14 1 0.000006602 -0.000070393 0.000020616 15 1 0.000003423 0.000019630 0.000068997 16 6 -0.000023771 -0.000035763 0.000095807 17 1 -0.000036007 0.000014554 0.000024767 18 1 -0.000016785 -0.000003817 0.000013948 19 1 -0.000020393 -0.000011098 0.000004807 20 1 0.000005835 -0.000086611 -0.000042605 ------------------------------------------------------------------- Cartesian Forces: Max 0.051446957 RMS 0.011161139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059591387 RMS 0.006666775 Search for a local minimum. Step number 11 out of a maximum of 92 on scan point 7 out of 21 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 7 6 8 9 10 11 DE= -2.01D-05 DEPred=-1.94D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 7.0438D-01 8.7444D-02 Trust test= 1.04D+00 RLast= 2.91D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00338 0.00388 0.01085 0.01540 Eigenvalues --- 0.01893 0.01981 0.02467 0.02555 0.05037 Eigenvalues --- 0.05317 0.06919 0.06966 0.06991 0.07018 Eigenvalues --- 0.09967 0.12092 0.14553 0.14811 0.15235 Eigenvalues --- 0.15566 0.15974 0.16004 0.16062 0.16095 Eigenvalues --- 0.16214 0.16429 0.16678 0.19469 0.21972 Eigenvalues --- 0.23942 0.27561 0.29212 0.29519 0.31332 Eigenvalues --- 0.31578 0.33224 0.33339 0.34034 0.34052 Eigenvalues --- 0.34089 0.34192 0.34326 0.34457 0.34978 Eigenvalues --- 0.34995 0.35074 0.35135 0.38493 0.51801 Eigenvalues --- 0.57202 0.74040 1.519841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.08213921D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12282 0.02522 -0.07048 -0.07757 Iteration 1 RMS(Cart)= 0.00965986 RMS(Int)= 0.00002672 Iteration 2 RMS(Cart)= 0.00003823 RMS(Int)= 0.00001366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001366 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83185 0.00040 0.00037 -0.00074 -0.00036 2.83148 R2 3.49788 -0.05959 0.00000 0.00000 0.00000 3.49788 R3 2.88936 0.00011 -0.00037 0.00056 0.00019 2.88955 R4 2.07238 -0.00003 -0.00012 -0.00009 -0.00021 2.07217 R5 2.53909 -0.00093 0.00052 -0.00058 -0.00007 2.53902 R6 2.06177 0.00003 -0.00021 0.00025 0.00004 2.06181 R7 2.76639 -0.00168 0.00076 -0.00082 -0.00007 2.76632 R8 2.05661 -0.00001 0.00003 -0.00005 -0.00002 2.05660 R9 2.53919 -0.00107 0.00053 -0.00057 -0.00005 2.53913 R10 2.05663 -0.00002 0.00003 -0.00006 -0.00003 2.05659 R11 2.83195 0.00027 0.00034 -0.00070 -0.00035 2.83160 R12 2.06180 0.00004 -0.00020 0.00025 0.00005 2.06185 R13 2.07239 -0.00003 -0.00012 -0.00011 -0.00023 2.07216 R14 2.88929 0.00004 -0.00031 0.00055 0.00024 2.88953 R15 2.07228 -0.00003 -0.00003 0.00001 -0.00002 2.07226 R16 2.07025 0.00001 0.00003 -0.00004 -0.00001 2.07024 R17 2.07598 0.00000 -0.00002 0.00002 -0.00000 2.07598 R18 2.07228 -0.00002 -0.00006 0.00003 -0.00003 2.07225 R19 2.07026 0.00001 0.00003 -0.00003 -0.00001 2.07025 R20 2.07593 0.00001 -0.00003 0.00006 0.00003 2.07595 A1 1.96537 -0.00040 0.00028 -0.00146 -0.00119 1.96418 A2 1.93235 0.00020 0.00165 0.00008 0.00172 1.93406 A3 1.92085 0.00005 0.00165 -0.00102 0.00061 1.92146 A4 2.15822 -0.00230 -0.00233 0.00184 -0.00054 2.15768 A5 2.03851 0.00122 0.00187 -0.00112 0.00076 2.03927 A6 2.08480 0.00109 0.00032 -0.00072 -0.00040 2.08440 A7 2.15304 -0.00469 0.00042 -0.00072 -0.00035 2.15269 A8 2.08418 0.00239 -0.00005 0.00045 0.00044 2.08461 A9 2.04593 0.00230 -0.00038 0.00027 -0.00009 2.04585 A10 2.15330 -0.00482 0.00041 -0.00077 -0.00041 2.15289 A11 2.04590 0.00237 -0.00035 0.00026 -0.00007 2.04583 A12 2.08393 0.00246 -0.00006 0.00052 0.00048 2.08441 A13 2.15903 -0.00259 -0.00224 0.00170 -0.00058 2.15846 A14 2.08456 0.00120 0.00032 -0.00079 -0.00047 2.08410 A15 2.03797 0.00139 0.00179 -0.00097 0.00083 2.03880 A16 1.93204 0.00018 0.00162 0.00025 0.00185 1.93390 A17 1.96613 -0.00040 0.00031 -0.00180 -0.00150 1.96463 A18 1.92098 0.00007 0.00165 -0.00109 0.00054 1.92153 A19 1.93828 0.00001 0.00038 -0.00011 0.00026 1.93854 A20 1.93381 0.00001 -0.00031 0.00014 -0.00017 1.93363 A21 1.94018 -0.00003 -0.00009 -0.00011 -0.00020 1.93997 A22 1.89099 0.00001 0.00013 0.00008 0.00021 1.89120 A23 1.88140 0.00000 -0.00004 0.00002 -0.00002 1.88138 A24 1.87691 -0.00000 -0.00008 -0.00000 -0.00008 1.87683 A25 1.93816 0.00003 0.00038 -0.00004 0.00035 1.93850 A26 1.93367 0.00001 -0.00028 0.00021 -0.00007 1.93360 A27 1.94010 0.00001 -0.00012 -0.00002 -0.00014 1.93995 A28 1.89104 -0.00000 0.00014 0.00003 0.00016 1.89120 A29 1.88166 -0.00003 -0.00004 -0.00012 -0.00016 1.88150 A30 1.87696 -0.00002 -0.00008 -0.00006 -0.00015 1.87681 D1 1.79099 0.00015 -0.01065 0.00136 -0.00930 1.78169 D2 -1.28834 -0.00004 -0.00748 0.00140 -0.00608 -1.29442 D3 -2.33346 0.00008 -0.00709 -0.00099 -0.00807 -2.34154 D4 0.87039 -0.00012 -0.00392 -0.00094 -0.00486 0.86553 D5 3.11036 -0.00002 0.00068 -0.00035 0.00033 3.11069 D6 -1.07043 0.00001 0.00092 -0.00020 0.00072 -1.06971 D7 1.01551 -0.00000 0.00055 -0.00016 0.00040 1.01591 D8 0.94526 -0.00002 -0.00286 0.00136 -0.00151 0.94375 D9 3.04766 0.00000 -0.00262 0.00151 -0.00112 3.04654 D10 -1.14958 -0.00001 -0.00299 0.00155 -0.00144 -1.15102 D11 0.04378 -0.00021 0.00189 0.00053 0.00241 0.04619 D12 -3.08867 -0.00044 0.00211 0.00067 0.00277 -3.08590 D13 3.12155 -0.00001 -0.00133 0.00048 -0.00084 3.12070 D14 -0.01090 -0.00024 -0.00110 0.00062 -0.00049 -0.01139 D15 0.16814 -0.00073 0.00356 -0.00243 0.00111 0.16925 D16 -2.98488 -0.00054 0.00315 -0.00160 0.00154 -2.98334 D17 -2.98241 -0.00050 0.00334 -0.00257 0.00077 -2.98165 D18 0.14776 -0.00031 0.00294 -0.00174 0.00120 0.14895 D19 0.04055 -0.00027 0.00160 0.00212 0.00372 0.04426 D20 3.11904 -0.00009 -0.00142 0.00109 -0.00032 3.11872 D21 -3.08939 -0.00046 0.00202 0.00128 0.00328 -3.08610 D22 -0.01089 -0.00028 -0.00100 0.00024 -0.00076 -0.01165 D23 -2.32759 -0.00000 -0.00669 -0.00380 -0.01049 -2.33808 D24 1.79636 0.00007 -0.01025 -0.00124 -0.01150 1.78486 D25 0.87555 -0.00018 -0.00372 -0.00279 -0.00651 0.86904 D26 -1.28369 -0.00011 -0.00728 -0.00024 -0.00752 -1.29121 D27 3.11168 -0.00003 0.00062 -0.00162 -0.00100 3.11069 D28 -1.06900 -0.00000 0.00084 -0.00151 -0.00067 -1.06967 D29 1.01703 -0.00002 0.00048 -0.00149 -0.00101 1.01602 D30 0.94633 -0.00002 -0.00291 0.00018 -0.00273 0.94359 D31 3.04883 0.00000 -0.00269 0.00029 -0.00241 3.04642 D32 -1.14833 -0.00001 -0.00305 0.00030 -0.00275 -1.15108 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.023134 0.001800 NO RMS Displacement 0.009661 0.001200 NO Predicted change in Energy=-3.368735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281736 -0.050862 -0.162541 2 6 0 0.021271 0.629208 1.137752 3 6 0 1.129689 0.394089 1.859804 4 6 0 2.193825 -0.513607 1.427797 5 6 0 2.254509 -1.047717 0.196358 6 6 0 1.274674 -0.735960 -0.893588 7 1 0 0.943191 -1.653863 -1.393561 8 6 0 1.833443 0.249340 -1.920736 9 1 0 1.109201 0.435807 -2.722745 10 1 0 2.078690 1.206641 -1.447866 11 1 0 2.752657 -0.137246 -2.381648 12 1 0 3.089134 -1.700467 -0.064004 13 1 0 2.972090 -0.748347 2.151402 14 1 0 1.256528 0.887966 2.821263 15 1 0 -0.741170 1.303741 1.530319 16 6 0 -1.309821 -1.172637 -0.011663 17 1 0 -1.536733 -1.632380 -0.981022 18 1 0 -0.938040 -1.952782 0.661641 19 1 0 -2.251246 -0.793593 0.408872 20 1 0 -0.622459 0.674153 -0.911322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498356 0.000000 3 C 2.505990 1.343589 0.000000 4 C 2.978542 2.471871 1.463875 0.000000 5 C 2.748648 2.947143 2.472060 1.343651 0.000000 6 C 1.851000 2.749735 2.979799 2.506613 1.498416 7 H 2.363359 3.531274 3.848802 3.290035 2.148210 8 C 2.766831 3.575278 3.848208 3.453207 2.518281 9 H 2.954013 4.015523 4.582785 4.393722 3.468967 10 H 2.967319 3.354373 3.535749 3.352901 2.795802 11 H 3.760244 4.520409 4.572336 3.868567 2.779068 12 H 3.754154 4.035267 3.453640 2.106106 1.091086 13 H 4.053172 3.410642 2.187380 1.088303 2.103983 14 H 3.485792 2.104050 1.088304 2.187392 3.410713 15 H 2.216259 1.091064 2.106215 3.453616 4.035208 16 C 1.529086 2.517858 3.450831 3.844724 3.572580 17 H 2.178561 3.468625 4.391660 4.579424 4.012675 18 H 2.174238 2.795287 3.349463 3.530835 3.350821 19 H 2.181085 2.778482 3.866072 4.568945 4.517916 20 H 1.096545 2.148281 3.290532 3.848858 3.531109 6 7 8 9 10 6 C 0.000000 7 H 1.096540 0.000000 8 C 1.529075 2.166251 0.000000 9 H 2.178585 2.482138 1.096593 0.000000 10 H 2.174250 3.078114 1.095526 1.777473 0.000000 11 H 2.181104 2.559416 1.098564 1.773608 1.769806 12 H 2.216021 2.524869 2.970851 3.943692 3.374514 13 H 3.486164 4.183677 4.344445 5.350691 4.192239 14 H 4.054329 4.931918 4.819464 5.564367 4.359239 15 H 3.754908 4.487044 4.432852 4.718658 4.102514 16 C 2.765519 2.686500 3.942929 3.973503 4.382425 17 H 2.952156 2.514095 3.972659 3.783115 4.620527 18 H 2.965720 2.802184 4.381681 4.620673 4.851044 19 H 3.759233 3.767393 4.816582 4.755107 5.118276 20 H 2.363863 2.846660 2.689023 2.517282 2.804930 11 12 13 14 15 11 H 0.000000 12 H 2.815732 0.000000 13 H 4.579316 2.414178 0.000000 14 H 5.509968 4.287563 2.463613 0.000000 15 H 5.439371 5.122339 4.287787 2.414582 0.000000 16 C 4.815869 4.430818 4.815978 4.342546 2.972124 17 H 4.753530 4.716376 5.560852 5.349002 3.944688 18 H 5.116544 4.099799 4.354213 4.189265 3.376137 19 H 5.766874 5.437434 5.506514 4.577308 2.817230 20 H 3.769833 4.486947 4.931994 4.184316 2.524298 16 17 18 19 20 16 C 0.000000 17 H 1.096589 0.000000 18 H 1.095530 1.777479 0.000000 19 H 1.098546 1.773667 1.769779 0.000000 20 H 2.166214 2.482106 3.078082 2.559323 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2918211 2.1505243 1.4507753 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.9299452954 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001022 -0.000100 -0.002349 Rot= 1.000000 0.000067 -0.000007 0.000122 Ang= 0.02 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 Symmetry not 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) = -312.025210754 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051510669 -0.022541180 -0.024287299 2 6 0.000082989 -0.000172558 -0.000123006 3 6 0.000034626 0.000018522 0.000046147 4 6 0.000024951 0.000018243 -0.000008429 5 6 -0.000087326 0.000103528 -0.000105405 6 6 -0.051530507 0.022591014 0.024385993 7 1 -0.000007996 0.000026986 -0.000027602 8 6 0.000040443 0.000033383 0.000010889 9 1 0.000009267 -0.000011086 0.000007445 10 1 -0.000001286 -0.000000592 0.000001082 11 1 -0.000000727 -0.000004560 0.000009382 12 1 0.000027756 -0.000016130 0.000031680 13 1 -0.000000937 0.000012167 -0.000010211 14 1 -0.000009602 -0.000025575 0.000004324 15 1 -0.000006333 0.000007111 0.000026830 16 6 -0.000053937 -0.000015495 0.000049778 17 1 -0.000014816 0.000009243 0.000006499 18 1 -0.000002560 0.000001884 -0.000001281 19 1 -0.000008637 -0.000003554 -0.000000200 20 1 -0.000006035 -0.000031351 -0.000016618 ------------------------------------------------------------------- Cartesian Forces: Max 0.051530507 RMS 0.011189171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059703583 RMS 0.006679101 Search for a local minimum. Step number 12 out of a maximum of 92 on scan point 7 out of 21 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 7 6 8 9 10 11 12 DE= -2.88D-06 DEPred=-3.37D-06 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 7.0438D-01 7.6076D-02 Trust test= 8.54D-01 RLast= 2.54D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00311 0.00350 0.00387 0.01082 0.01453 Eigenvalues --- 0.01921 0.01987 0.02424 0.02559 0.05006 Eigenvalues --- 0.05122 0.06897 0.06964 0.06971 0.07018 Eigenvalues --- 0.09946 0.11793 0.14443 0.14763 0.15200 Eigenvalues --- 0.15566 0.15971 0.16003 0.16062 0.16123 Eigenvalues --- 0.16216 0.16428 0.16667 0.19416 0.21349 Eigenvalues --- 0.21993 0.27576 0.29199 0.29523 0.30869 Eigenvalues --- 0.31338 0.33156 0.33268 0.34034 0.34043 Eigenvalues --- 0.34075 0.34189 0.34326 0.34453 0.34927 Eigenvalues --- 0.34992 0.35071 0.35131 0.37782 0.51790 Eigenvalues --- 0.56727 0.73745 1.512121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-4.81257030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14872 -0.01607 -0.22592 0.14090 -0.04763 Iteration 1 RMS(Cart)= 0.00208464 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83148 0.00055 -0.00016 -0.00013 -0.00029 2.83120 R2 3.49788 -0.05970 -0.00000 0.00000 -0.00000 3.49788 R3 2.88955 0.00007 0.00012 0.00012 0.00024 2.88979 R4 2.07217 -0.00001 -0.00001 -0.00001 -0.00003 2.07214 R5 2.53902 -0.00078 -0.00005 0.00002 -0.00003 2.53899 R6 2.06181 0.00002 0.00005 0.00006 0.00011 2.06192 R7 2.76632 -0.00158 -0.00008 -0.00008 -0.00016 2.76617 R8 2.05660 -0.00001 -0.00001 -0.00003 -0.00004 2.05656 R9 2.53913 -0.00098 -0.00006 -0.00002 -0.00008 2.53906 R10 2.05659 -0.00001 -0.00002 -0.00003 -0.00004 2.05655 R11 2.83160 0.00037 -0.00023 -0.00018 -0.00041 2.83118 R12 2.06185 0.00002 0.00005 0.00004 0.00010 2.06195 R13 2.07216 -0.00001 -0.00001 -0.00002 -0.00003 2.07213 R14 2.88953 0.00001 0.00015 0.00008 0.00023 2.88976 R15 2.07226 -0.00001 -0.00001 -0.00001 -0.00002 2.07224 R16 2.07024 -0.00000 -0.00000 -0.00001 -0.00001 2.07023 R17 2.07598 -0.00000 0.00001 -0.00001 -0.00000 2.07598 R18 2.07225 -0.00001 -0.00002 0.00001 -0.00001 2.07224 R19 2.07025 -0.00000 0.00001 -0.00001 -0.00001 2.07024 R20 2.07595 0.00001 0.00002 -0.00000 0.00002 2.07597 A1 1.96418 -0.00017 -0.00046 -0.00023 -0.00069 1.96349 A2 1.93406 0.00008 0.00021 0.00035 0.00057 1.93463 A3 1.92146 0.00001 -0.00019 0.00005 -0.00014 1.92132 A4 2.15768 -0.00231 0.00048 0.00030 0.00078 2.15846 A5 2.03927 0.00119 -0.00022 -0.00007 -0.00028 2.03899 A6 2.08440 0.00113 -0.00030 -0.00023 -0.00053 2.08387 A7 2.15269 -0.00465 0.00004 -0.00008 -0.00003 2.15266 A8 2.08461 0.00233 0.00010 -0.00008 0.00002 2.08463 A9 2.04585 0.00232 -0.00013 0.00015 0.00002 2.04586 A10 2.15289 -0.00483 -0.00003 -0.00011 -0.00014 2.15275 A11 2.04583 0.00241 -0.00010 0.00013 0.00003 2.04586 A12 2.08441 0.00242 0.00015 -0.00003 0.00011 2.08452 A13 2.15846 -0.00272 0.00034 0.00004 0.00037 2.15883 A14 2.08410 0.00131 -0.00025 -0.00016 -0.00041 2.08369 A15 2.03880 0.00142 -0.00012 0.00013 0.00001 2.03881 A16 1.93390 0.00007 0.00032 0.00034 0.00067 1.93456 A17 1.96463 -0.00015 -0.00065 -0.00035 -0.00100 1.96363 A18 1.92153 0.00002 -0.00017 0.00001 -0.00016 1.92137 A19 1.93854 -0.00000 0.00006 -0.00002 0.00005 1.93859 A20 1.93363 0.00000 -0.00001 0.00001 -0.00000 1.93363 A21 1.93997 -0.00001 -0.00004 -0.00008 -0.00012 1.93986 A22 1.89120 0.00001 0.00004 0.00004 0.00008 1.89127 A23 1.88138 0.00001 -0.00004 0.00004 -0.00000 1.88138 A24 1.87683 0.00000 -0.00002 0.00002 0.00000 1.87684 A25 1.93850 0.00001 0.00012 0.00000 0.00012 1.93862 A26 1.93360 0.00000 0.00005 0.00003 0.00008 1.93368 A27 1.93995 0.00001 -0.00003 -0.00007 -0.00010 1.93985 A28 1.89120 0.00000 0.00001 0.00004 0.00006 1.89126 A29 1.88150 -0.00001 -0.00010 -0.00002 -0.00013 1.88137 A30 1.87681 -0.00000 -0.00005 0.00002 -0.00003 1.87678 D1 1.78169 0.00018 0.00162 0.00028 0.00190 1.78360 D2 -1.29442 -0.00008 0.00235 0.00024 0.00259 -1.29183 D3 -2.34154 0.00012 0.00122 0.00043 0.00164 -2.33990 D4 0.86553 -0.00013 0.00194 0.00039 0.00233 0.86786 D5 3.11069 -0.00001 -0.00068 0.00021 -0.00048 3.11021 D6 -1.06971 -0.00001 -0.00056 0.00028 -0.00028 -1.06999 D7 1.01591 -0.00001 -0.00061 0.00028 -0.00033 1.01558 D8 0.94375 -0.00000 -0.00051 -0.00011 -0.00062 0.94313 D9 3.04654 0.00000 -0.00038 -0.00004 -0.00042 3.04612 D10 -1.15102 0.00000 -0.00043 -0.00004 -0.00047 -1.15149 D11 0.04619 -0.00029 0.00120 -0.00064 0.00056 0.04675 D12 -3.08590 -0.00052 0.00059 0.00023 0.00082 -3.08508 D13 3.12070 -0.00003 0.00047 -0.00060 -0.00013 3.12057 D14 -0.01139 -0.00026 -0.00014 0.00027 0.00013 -0.01126 D15 0.16925 -0.00075 -0.00289 0.00060 -0.00229 0.16696 D16 -2.98334 -0.00055 -0.00217 0.00001 -0.00216 -2.98549 D17 -2.98165 -0.00053 -0.00229 -0.00025 -0.00254 -2.98419 D18 0.14895 -0.00033 -0.00157 -0.00085 -0.00242 0.14654 D19 0.04426 -0.00033 0.00131 -0.00058 0.00073 0.04499 D20 3.11872 -0.00007 0.00073 -0.00039 0.00034 3.11906 D21 -3.08610 -0.00054 0.00057 0.00003 0.00060 -3.08551 D22 -0.01165 -0.00027 -0.00000 0.00022 0.00021 -0.01143 D23 -2.33808 0.00010 0.00092 -0.00015 0.00077 -2.33731 D24 1.78486 0.00013 0.00136 -0.00015 0.00121 1.78607 D25 0.86904 -0.00016 0.00149 -0.00032 0.00116 0.87020 D26 -1.29121 -0.00013 0.00193 -0.00033 0.00160 -1.28961 D27 3.11069 -0.00001 -0.00092 -0.00003 -0.00095 3.10973 D28 -1.06967 -0.00000 -0.00083 0.00000 -0.00083 -1.07050 D29 1.01602 -0.00000 -0.00089 -0.00002 -0.00091 1.01511 D30 0.94359 -0.00001 -0.00075 -0.00023 -0.00098 0.94261 D31 3.04642 -0.00000 -0.00066 -0.00019 -0.00085 3.04557 D32 -1.15108 -0.00000 -0.00072 -0.00021 -0.00093 -1.15201 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005638 0.001800 NO RMS Displacement 0.002085 0.001200 NO Predicted change in Energy=-5.780194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281609 -0.050632 -0.162588 2 6 0 0.021220 0.627831 1.138411 3 6 0 1.129660 0.393217 1.860568 4 6 0 2.195147 -0.512334 1.427669 5 6 0 2.255491 -1.046468 0.196267 6 6 0 1.274723 -0.736524 -0.893055 7 1 0 0.943272 -1.654725 -1.392467 8 6 0 1.833442 0.248102 -1.921055 9 1 0 1.109562 0.433230 -2.723683 10 1 0 2.077897 1.206038 -1.449073 11 1 0 2.753135 -0.138496 -2.380994 12 1 0 3.091165 -1.697812 -0.064465 13 1 0 2.974574 -0.745437 2.150518 14 1 0 1.255321 0.885676 2.822886 15 1 0 -0.742097 1.300758 1.532189 16 6 0 -1.310991 -1.171479 -0.012364 17 1 0 -1.538687 -1.630297 -0.981971 18 1 0 -0.940096 -1.952498 0.660408 19 1 0 -2.251928 -0.791585 0.408520 20 1 0 -0.621503 0.674918 -0.911206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498204 0.000000 3 C 2.506360 1.343574 0.000000 4 C 2.979330 2.471762 1.463792 0.000000 5 C 2.749062 2.946672 2.471859 1.343611 0.000000 6 C 1.851000 2.749471 2.979899 2.506632 1.498197 7 H 2.363483 3.530663 3.848512 3.290200 2.148481 8 C 2.766747 3.576125 3.849291 3.452976 2.517358 9 H 2.954435 4.017228 4.584469 4.393895 3.468252 10 H 2.966738 3.355490 3.537450 3.352938 2.795079 11 H 3.760149 4.520711 4.572662 3.867430 2.777470 12 H 3.754789 4.034859 3.453355 2.105866 1.091138 13 H 4.054126 3.410648 2.187307 1.088280 2.103995 14 H 3.485955 2.104031 1.088284 2.187312 3.410666 15 H 2.215982 1.091121 2.105929 3.453351 4.034810 16 C 1.529213 2.517258 3.451511 3.847230 3.574765 17 H 2.178755 3.468209 4.392574 4.582327 4.015580 18 H 2.174401 2.794765 3.350619 3.534475 3.353817 19 H 2.181130 2.777532 3.866178 4.570900 4.519606 20 H 1.096531 2.148544 3.290692 3.848821 3.530830 6 7 8 9 10 6 C 0.000000 7 H 1.096523 0.000000 8 C 1.529196 2.166231 0.000000 9 H 2.178716 2.481802 1.096580 0.000000 10 H 2.174349 3.078074 1.095520 1.777508 0.000000 11 H 2.181124 2.559636 1.098562 1.773595 1.769801 12 H 2.215874 2.525647 2.969070 3.942022 3.372862 13 H 3.486102 4.183986 4.343617 5.350267 4.191580 14 H 4.054643 4.931553 4.821379 5.566900 4.362212 15 H 3.754983 4.486531 4.434679 4.721620 4.104786 16 C 2.765993 2.686990 3.942812 3.973086 4.381926 17 H 2.953305 2.515795 3.972596 3.782185 4.619811 18 H 2.966018 2.801793 4.381679 4.620051 4.851241 19 H 3.759574 3.768006 4.816442 4.755048 5.117473 20 H 2.363931 2.847344 2.688628 2.517950 2.803239 11 12 13 14 15 11 H 0.000000 12 H 2.812834 0.000000 13 H 4.577337 2.413869 0.000000 14 H 5.511147 4.287368 2.463419 0.000000 15 H 5.440690 5.121975 4.287527 2.414099 0.000000 16 C 4.816075 4.433815 4.819298 4.342406 2.970057 17 H 4.754206 4.720371 5.564619 5.349162 3.942923 18 H 5.116707 4.103824 4.359135 4.189439 3.373852 19 H 5.767024 5.440001 5.509356 4.576370 2.814271 20 H 3.769629 4.486727 4.931869 4.184535 2.525153 16 17 18 19 20 16 C 0.000000 17 H 1.096584 0.000000 18 H 1.095526 1.777507 0.000000 19 H 1.098556 1.773588 1.769766 0.000000 20 H 2.166216 2.481985 3.078114 2.559412 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2921627 2.1507677 1.4497565 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.9210498146 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000183 -0.000039 0.000135 Rot= 1.000000 0.000005 -0.000011 -0.000004 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) = -312.025211366 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051512396 -0.022699090 -0.024217187 2 6 -0.000014118 -0.000023130 -0.000009463 3 6 0.000044786 -0.000005007 0.000011573 4 6 -0.000006446 0.000028193 0.000007412 5 6 0.000013079 -0.000024224 -0.000021353 6 6 -0.051518345 0.022727120 0.024223605 7 1 0.000013836 -0.000002847 -0.000003497 8 6 -0.000005748 0.000005017 -0.000002383 9 1 0.000000270 0.000001617 0.000000985 10 1 -0.000001965 -0.000000482 0.000002417 11 1 -0.000002371 -0.000002967 0.000004536 12 1 -0.000004616 -0.000006252 0.000004672 13 1 0.000003633 -0.000008552 -0.000006105 14 1 -0.000008840 0.000003157 -0.000002570 15 1 -0.000000657 -0.000000282 0.000002164 16 6 -0.000030948 0.000002490 0.000009822 17 1 -0.000000259 0.000002121 -0.000002084 18 1 0.000002861 0.000004266 -0.000003866 19 1 -0.000000966 0.000000632 -0.000000401 20 1 0.000004419 -0.000001778 0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.051518345 RMS 0.011189802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059711299 RMS 0.006679621 Search for a local minimum. Step number 13 out of a maximum of 92 on scan point 7 out of 21 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 7 6 8 9 10 11 12 13 DE= -6.12D-07 DEPred=-5.78D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.68D-03 DXMaxT set to 4.19D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00343 0.00387 0.01014 0.01584 Eigenvalues --- 0.01928 0.01995 0.02496 0.02565 0.05034 Eigenvalues --- 0.05119 0.06917 0.06967 0.06987 0.07018 Eigenvalues --- 0.09854 0.11746 0.14491 0.14606 0.15232 Eigenvalues --- 0.15558 0.15925 0.15996 0.16040 0.16111 Eigenvalues --- 0.16181 0.16417 0.16619 0.18967 0.20794 Eigenvalues --- 0.21997 0.27629 0.29197 0.29525 0.30762 Eigenvalues --- 0.31395 0.33107 0.33278 0.34032 0.34041 Eigenvalues --- 0.34067 0.34196 0.34329 0.34459 0.34883 Eigenvalues --- 0.35001 0.35069 0.35141 0.36965 0.51724 Eigenvalues --- 0.57434 0.75432 1.448911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-3.73273916D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95579 0.09804 -0.03001 -0.05716 0.04399 RFO-DIIS coefs: -0.01066 Iteration 1 RMS(Cart)= 0.00082669 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83120 0.00056 -0.00005 0.00001 -0.00004 2.83116 R2 3.49788 -0.05971 -0.00000 0.00000 -0.00000 3.49788 R3 2.88979 0.00001 0.00005 -0.00001 0.00004 2.88983 R4 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R5 2.53899 -0.00080 -0.00004 0.00007 0.00002 2.53901 R6 2.06192 0.00000 0.00002 -0.00000 0.00002 2.06194 R7 2.76617 -0.00151 -0.00006 0.00004 -0.00002 2.76614 R8 2.05656 -0.00000 -0.00000 -0.00001 -0.00001 2.05655 R9 2.53906 -0.00088 -0.00004 0.00005 0.00001 2.53907 R10 2.05655 0.00000 -0.00000 -0.00000 -0.00000 2.05655 R11 2.83118 0.00050 -0.00006 0.00002 -0.00004 2.83114 R12 2.06195 -0.00000 0.00002 -0.00002 0.00001 2.06196 R13 2.07213 -0.00000 0.00000 0.00000 0.00000 2.07213 R14 2.88976 -0.00001 0.00005 -0.00002 0.00003 2.88979 R15 2.07224 -0.00000 -0.00000 -0.00000 -0.00000 2.07223 R16 2.07023 -0.00000 -0.00000 -0.00000 -0.00000 2.07023 R17 2.07598 -0.00000 0.00000 -0.00001 -0.00001 2.07598 R18 2.07224 0.00000 -0.00000 0.00000 0.00000 2.07224 R19 2.07024 -0.00000 0.00000 -0.00001 -0.00001 2.07024 R20 2.07597 0.00000 0.00001 -0.00001 -0.00000 2.07597 A1 1.96349 -0.00002 -0.00013 0.00009 -0.00003 1.96345 A2 1.93463 0.00001 -0.00005 0.00002 -0.00003 1.93460 A3 1.92132 -0.00000 -0.00013 0.00009 -0.00005 1.92128 A4 2.15846 -0.00252 0.00022 -0.00007 0.00015 2.15861 A5 2.03899 0.00128 -0.00015 0.00008 -0.00007 2.03892 A6 2.08387 0.00126 -0.00007 0.00000 -0.00007 2.08380 A7 2.15266 -0.00467 -0.00003 0.00004 0.00002 2.15267 A8 2.08463 0.00233 0.00004 -0.00011 -0.00007 2.08456 A9 2.04586 0.00234 -0.00001 0.00007 0.00006 2.04592 A10 2.15275 -0.00474 -0.00004 0.00004 0.00001 2.15276 A11 2.04586 0.00237 -0.00000 0.00005 0.00005 2.04590 A12 2.08452 0.00236 0.00004 -0.00009 -0.00005 2.08447 A13 2.15883 -0.00267 0.00020 -0.00013 0.00007 2.15890 A14 2.08369 0.00132 -0.00007 0.00003 -0.00004 2.08365 A15 2.03881 0.00135 -0.00013 0.00011 -0.00003 2.03879 A16 1.93456 -0.00001 -0.00003 -0.00002 -0.00004 1.93453 A17 1.96363 0.00002 -0.00017 0.00007 -0.00009 1.96354 A18 1.92137 -0.00000 -0.00013 0.00005 -0.00008 1.92129 A19 1.93859 0.00000 -0.00001 0.00002 0.00001 1.93860 A20 1.93363 -0.00000 0.00001 -0.00003 -0.00002 1.93361 A21 1.93986 -0.00001 -0.00000 -0.00003 -0.00003 1.93983 A22 1.89127 0.00000 0.00000 0.00000 0.00000 1.89128 A23 1.88138 0.00000 -0.00001 0.00002 0.00001 1.88139 A24 1.87684 0.00000 -0.00000 0.00002 0.00002 1.87685 A25 1.93862 -0.00000 0.00000 0.00001 0.00001 1.93863 A26 1.93368 -0.00001 0.00002 -0.00003 -0.00001 1.93367 A27 1.93985 0.00000 0.00000 -0.00003 -0.00003 1.93982 A28 1.89126 0.00000 -0.00000 0.00001 0.00000 1.89127 A29 1.88137 0.00000 -0.00002 0.00002 -0.00000 1.88137 A30 1.87678 0.00000 -0.00001 0.00003 0.00002 1.87680 D1 1.78360 0.00016 0.00076 0.00044 0.00120 1.78480 D2 -1.29183 -0.00011 0.00080 0.00017 0.00098 -1.29085 D3 -2.33990 0.00014 0.00046 0.00063 0.00109 -2.33880 D4 0.86786 -0.00013 0.00050 0.00037 0.00087 0.86873 D5 3.11021 -0.00000 -0.00023 -0.00003 -0.00026 3.10995 D6 -1.06999 -0.00001 -0.00021 -0.00004 -0.00025 -1.07024 D7 1.01558 -0.00000 -0.00021 -0.00004 -0.00025 1.01533 D8 0.94313 0.00000 0.00003 -0.00019 -0.00016 0.94298 D9 3.04612 0.00000 0.00004 -0.00019 -0.00015 3.04597 D10 -1.15149 0.00000 0.00005 -0.00020 -0.00015 -1.15164 D11 0.04675 -0.00032 0.00020 -0.00044 -0.00024 0.04651 D12 -3.08508 -0.00054 0.00006 -0.00019 -0.00013 -3.08521 D13 3.12057 -0.00004 0.00016 -0.00016 -0.00001 3.12056 D14 -0.01126 -0.00026 0.00001 0.00009 0.00010 -0.01116 D15 0.16696 -0.00074 -0.00076 0.00023 -0.00053 0.16644 D16 -2.98549 -0.00053 -0.00057 0.00033 -0.00024 -2.98574 D17 -2.98419 -0.00052 -0.00062 -0.00002 -0.00063 -2.98482 D18 0.14654 -0.00031 -0.00043 0.00008 -0.00035 0.14619 D19 0.04499 -0.00032 0.00025 0.00003 0.00028 0.04527 D20 3.11906 -0.00006 0.00022 0.00014 0.00036 3.11942 D21 -3.08551 -0.00054 0.00006 -0.00007 -0.00001 -3.08552 D22 -0.01143 -0.00027 0.00003 0.00004 0.00007 -0.01137 D23 -2.33731 0.00012 0.00037 -0.00018 0.00019 -2.33712 D24 1.78607 0.00012 0.00068 -0.00029 0.00039 1.78646 D25 0.87020 -0.00014 0.00040 -0.00029 0.00011 0.87031 D26 -1.28961 -0.00014 0.00070 -0.00039 0.00031 -1.28929 D27 3.10973 -0.00000 -0.00027 0.00005 -0.00023 3.10951 D28 -1.07050 -0.00000 -0.00027 0.00004 -0.00023 -1.07072 D29 1.01511 -0.00000 -0.00026 0.00003 -0.00024 1.01488 D30 0.94261 0.00000 -0.00003 -0.00002 -0.00005 0.94256 D31 3.04557 0.00000 -0.00002 -0.00003 -0.00005 3.04552 D32 -1.15201 0.00000 -0.00002 -0.00004 -0.00006 -1.15207 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002012 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-4.020773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281454 -0.050643 -0.162388 2 6 0 0.021150 0.627276 1.138924 3 6 0 1.129775 0.393048 1.860945 4 6 0 2.195721 -0.511798 1.427740 5 6 0 2.255972 -1.046031 0.196371 6 6 0 1.274843 -0.736704 -0.892771 7 1 0 0.943595 -1.655170 -1.391833 8 6 0 1.833208 0.247631 -1.921264 9 1 0 1.109222 0.432198 -2.723924 10 1 0 2.077420 1.205841 -1.449715 11 1 0 2.752976 -0.138933 -2.381075 12 1 0 3.091846 -1.697086 -0.064455 13 1 0 2.975460 -0.744523 2.150370 14 1 0 1.255123 0.885259 2.823426 15 1 0 -0.742469 1.299693 1.533015 16 6 0 -1.311425 -1.171073 -0.012873 17 1 0 -1.539161 -1.629347 -0.982727 18 1 0 -0.941040 -1.952569 0.659623 19 1 0 -2.252251 -0.790884 0.407990 20 1 0 -0.620815 0.675298 -0.910866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498185 0.000000 3 C 2.506453 1.343587 0.000000 4 C 2.979525 2.471773 1.463781 0.000000 5 C 2.749189 2.946658 2.471856 1.343616 0.000000 6 C 1.851000 2.749541 2.979989 2.506665 1.498175 7 H 2.363639 3.530609 3.848432 3.290153 2.148436 8 C 2.766660 3.576651 3.849814 3.453111 2.517274 9 H 2.954417 4.017904 4.585082 4.394078 3.468187 10 H 2.966522 3.356194 3.538239 3.353212 2.795068 11 H 3.760071 4.521100 4.573021 3.867381 2.777241 12 H 3.754933 4.034843 3.453339 2.105848 1.091141 13 H 4.054357 3.410690 2.187324 1.088278 2.103968 14 H 3.485982 2.103994 1.088280 2.187334 3.410718 15 H 2.215927 1.091131 2.105906 3.453338 4.034809 16 C 1.529234 2.517231 3.452119 3.848386 3.575715 17 H 2.178781 3.468187 4.393151 4.583515 4.016661 18 H 2.174414 2.794842 3.351622 3.536254 3.355190 19 H 2.181130 2.777372 3.866636 4.571895 4.520393 20 H 1.096529 2.148503 3.290466 3.848526 3.530560 6 7 8 9 10 6 C 0.000000 7 H 1.096526 0.000000 8 C 1.529211 2.166186 0.000000 9 H 2.178735 2.481735 1.096578 0.000000 10 H 2.174350 3.078034 1.095520 1.777508 0.000000 11 H 2.181114 2.559577 1.098559 1.773601 1.769808 12 H 2.215838 2.525603 2.968810 3.941754 3.372683 13 H 3.486096 4.183892 4.343652 5.350351 4.191778 14 H 4.054783 4.931454 4.822119 5.567732 4.363333 15 H 3.755116 4.486509 4.435424 4.722587 4.105760 16 C 2.766167 2.687191 3.942511 3.972381 4.381610 17 H 2.953561 2.516368 3.971998 3.780961 4.619094 18 H 2.966208 2.801565 4.381587 4.619424 4.851388 19 H 3.759695 3.768260 4.816109 4.754400 5.117033 20 H 2.363811 2.847770 2.688127 2.517797 2.802197 11 12 13 14 15 11 H 0.000000 12 H 2.812366 0.000000 13 H 4.577142 2.413788 0.000000 14 H 5.511747 4.287413 2.463484 0.000000 15 H 5.441312 5.121969 4.287533 2.413978 0.000000 16 C 4.815916 4.434878 4.820679 4.342840 2.969540 17 H 4.753856 4.721656 5.566059 5.349586 3.942456 18 H 5.116725 4.105330 4.361270 4.190280 3.373345 19 H 5.766820 5.440936 5.510626 4.576621 2.813474 20 H 3.769211 4.486477 4.931557 4.184276 2.525317 16 17 18 19 20 16 C 0.000000 17 H 1.096584 0.000000 18 H 1.095523 1.777508 0.000000 19 H 1.098555 1.773588 1.769775 0.000000 20 H 2.166200 2.481918 3.078095 2.559425 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2919825 2.1509412 1.4493080 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.9120910528 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000096 -0.000036 0.000153 Rot= 1.000000 0.000002 -0.000007 -0.000011 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) = -312.025211412 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051498506 -0.022717104 -0.024213760 2 6 0.000002324 -0.000005945 0.000002463 3 6 0.000028396 -0.000001428 -0.000001718 4 6 -0.000011853 0.000012301 0.000000635 5 6 0.000017861 -0.000023866 -0.000003022 6 6 -0.051503802 0.022731546 0.024207615 7 1 0.000003850 -0.000003132 0.000000679 8 6 -0.000009107 0.000003524 0.000002037 9 1 -0.000001204 0.000002337 0.000000134 10 1 0.000000168 0.000000364 0.000001169 11 1 -0.000001506 -0.000001272 0.000001894 12 1 -0.000004638 -0.000003337 0.000001384 13 1 0.000002340 -0.000005332 -0.000001992 14 1 -0.000002844 0.000003079 -0.000000857 15 1 -0.000001518 -0.000005720 0.000000378 16 6 -0.000016000 0.000006687 0.000001700 17 1 0.000001553 0.000001609 -0.000001211 18 1 0.000001045 0.000002270 -0.000001564 19 1 -0.000001485 0.000000130 0.000000214 20 1 -0.000002086 0.000003289 0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503802 RMS 0.011187676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059710843 RMS 0.006679538 Search for a local minimum. Step number 14 out of a maximum of 92 on scan point 7 out of 21 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 7 6 8 9 10 11 12 13 14 DE= -4.58D-08 DEPred=-4.02D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.51D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00311 0.00380 0.00389 0.00924 0.01537 Eigenvalues --- 0.01926 0.02030 0.02560 0.02637 0.05021 Eigenvalues --- 0.05169 0.06927 0.06962 0.06988 0.07019 Eigenvalues --- 0.09927 0.11830 0.14374 0.14578 0.15250 Eigenvalues --- 0.15525 0.15604 0.15978 0.16019 0.16076 Eigenvalues --- 0.16200 0.16433 0.16632 0.19232 0.21025 Eigenvalues --- 0.22039 0.27975 0.29282 0.29522 0.30760 Eigenvalues --- 0.31404 0.33079 0.33277 0.34034 0.34049 Eigenvalues --- 0.34069 0.34198 0.34329 0.34472 0.34854 Eigenvalues --- 0.35001 0.35072 0.35135 0.36846 0.51419 Eigenvalues --- 0.57971 0.75633 1.157851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-3.69938901D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.72936 -0.79585 0.08708 -0.02059 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034524 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83116 0.00057 -0.00002 0.00002 0.00001 2.83117 R2 3.49788 -0.05971 -0.00000 0.00000 0.00000 3.49788 R3 2.88983 0.00000 0.00002 -0.00000 0.00002 2.88985 R4 2.07214 -0.00000 -0.00000 0.00000 -0.00000 2.07214 R5 2.53901 -0.00081 0.00002 0.00001 0.00003 2.53904 R6 2.06194 -0.00000 0.00001 0.00000 0.00001 2.06195 R7 2.76614 -0.00150 -0.00001 -0.00005 -0.00005 2.76609 R8 2.05655 0.00000 -0.00000 0.00000 -0.00000 2.05655 R9 2.53907 -0.00088 0.00001 -0.00001 -0.00000 2.53906 R10 2.05655 0.00000 -0.00000 0.00000 0.00000 2.05655 R11 2.83114 0.00051 -0.00001 -0.00003 -0.00004 2.83110 R12 2.06196 -0.00000 -0.00000 -0.00001 -0.00001 2.06195 R13 2.07213 0.00000 0.00000 0.00000 0.00000 2.07214 R14 2.88979 -0.00001 0.00001 0.00002 0.00003 2.88982 R15 2.07223 0.00000 -0.00000 0.00000 0.00000 2.07223 R16 2.07023 0.00000 -0.00000 0.00000 -0.00000 2.07023 R17 2.07598 -0.00000 -0.00000 -0.00000 -0.00001 2.07597 R18 2.07224 0.00000 0.00000 -0.00000 -0.00000 2.07224 R19 2.07024 -0.00000 -0.00000 -0.00000 -0.00000 2.07023 R20 2.07597 0.00000 -0.00000 0.00000 -0.00000 2.07597 A1 1.96345 -0.00000 -0.00000 0.00001 0.00000 1.96346 A2 1.93460 -0.00000 -0.00003 -0.00002 -0.00004 1.93456 A3 1.92128 -0.00000 -0.00001 -0.00003 -0.00004 1.92124 A4 2.15861 -0.00253 0.00005 0.00011 0.00016 2.15877 A5 2.03892 0.00128 -0.00001 -0.00006 -0.00007 2.03885 A6 2.08380 0.00126 -0.00002 -0.00006 -0.00009 2.08372 A7 2.15267 -0.00467 0.00001 0.00001 0.00002 2.15269 A8 2.08456 0.00233 -0.00005 -0.00004 -0.00009 2.08447 A9 2.04592 0.00234 0.00004 0.00003 0.00007 2.04599 A10 2.15276 -0.00473 0.00001 -0.00004 -0.00003 2.15273 A11 2.04590 0.00237 0.00003 0.00004 0.00006 2.04597 A12 2.08447 0.00237 -0.00003 0.00001 -0.00003 2.08444 A13 2.15890 -0.00267 0.00002 -0.00007 -0.00005 2.15886 A14 2.08365 0.00133 -0.00001 0.00003 0.00002 2.08367 A15 2.03879 0.00135 -0.00000 0.00004 0.00003 2.03882 A16 1.93453 -0.00001 -0.00003 -0.00001 -0.00004 1.93449 A17 1.96354 0.00002 -0.00003 -0.00002 -0.00005 1.96349 A18 1.92129 0.00000 -0.00004 0.00001 -0.00003 1.92126 A19 1.93860 0.00000 0.00001 -0.00001 -0.00000 1.93860 A20 1.93361 -0.00000 -0.00001 -0.00001 -0.00002 1.93359 A21 1.93983 -0.00000 -0.00002 0.00002 -0.00000 1.93983 A22 1.89128 -0.00000 0.00000 -0.00000 -0.00000 1.89128 A23 1.88139 0.00000 0.00001 0.00001 0.00002 1.88141 A24 1.87685 0.00000 0.00001 0.00000 0.00001 1.87686 A25 1.93863 -0.00000 0.00001 -0.00002 -0.00001 1.93862 A26 1.93367 -0.00000 -0.00001 0.00000 -0.00001 1.93366 A27 1.93982 0.00000 -0.00002 -0.00000 -0.00002 1.93981 A28 1.89127 0.00000 0.00000 0.00000 0.00000 1.89127 A29 1.88137 0.00000 0.00001 0.00001 0.00002 1.88138 A30 1.87680 0.00000 0.00001 0.00001 0.00002 1.87682 D1 1.78480 0.00014 0.00056 0.00006 0.00062 1.78542 D2 -1.29085 -0.00012 0.00042 0.00016 0.00058 -1.29027 D3 -2.33880 0.00013 0.00052 0.00002 0.00054 -2.33826 D4 0.86873 -0.00013 0.00038 0.00012 0.00050 0.86923 D5 3.10995 -0.00000 -0.00015 0.00014 -0.00001 3.10993 D6 -1.07024 -0.00000 -0.00015 0.00013 -0.00002 -1.07026 D7 1.01533 -0.00000 -0.00015 0.00014 -0.00001 1.01532 D8 0.94298 0.00000 -0.00011 0.00017 0.00007 0.94304 D9 3.04597 0.00000 -0.00011 0.00016 0.00006 3.04603 D10 -1.15164 0.00000 -0.00011 0.00017 0.00007 -1.15157 D11 0.04651 -0.00032 -0.00016 -0.00011 -0.00027 0.04625 D12 -3.08521 -0.00054 -0.00009 -0.00002 -0.00011 -3.08532 D13 3.12056 -0.00006 -0.00001 -0.00021 -0.00022 3.12034 D14 -0.01116 -0.00027 0.00005 -0.00012 -0.00007 -0.01123 D15 0.16644 -0.00073 -0.00021 0.00010 -0.00011 0.16633 D16 -2.98574 -0.00053 -0.00000 0.00006 0.00006 -2.98568 D17 -2.98482 -0.00052 -0.00028 0.00001 -0.00026 -2.98508 D18 0.14619 -0.00032 -0.00007 -0.00003 -0.00010 0.14609 D19 0.04527 -0.00032 0.00023 -0.00004 0.00020 0.04547 D20 3.11942 -0.00006 0.00023 0.00004 0.00027 3.11969 D21 -3.08552 -0.00053 0.00002 0.00001 0.00003 -3.08549 D22 -0.01137 -0.00027 0.00002 0.00008 0.00010 -0.01127 D23 -2.33712 0.00013 -0.00013 -0.00008 -0.00021 -2.33733 D24 1.78646 0.00012 -0.00003 -0.00007 -0.00010 1.78636 D25 0.87031 -0.00013 -0.00013 -0.00015 -0.00028 0.87004 D26 -1.28929 -0.00014 -0.00003 -0.00014 -0.00017 -1.28946 D27 3.10951 0.00000 -0.00012 0.00009 -0.00004 3.10947 D28 -1.07072 0.00000 -0.00012 0.00007 -0.00006 -1.07078 D29 1.01488 0.00000 -0.00013 0.00007 -0.00006 1.01482 D30 0.94256 -0.00000 -0.00003 0.00010 0.00007 0.94264 D31 3.04552 -0.00000 -0.00003 0.00008 0.00005 3.04557 D32 -1.15207 -0.00000 -0.00004 0.00009 0.00005 -1.15202 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.995059D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4982 -DE/DX = 0.0006 ! ! R2 R(1,6) 1.851 -DE/DX = -0.0597 ! ! R3 R(1,16) 1.5292 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0965 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3436 -DE/DX = -0.0008 ! ! R6 R(2,15) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4638 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3436 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4982 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0965 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5292 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0966 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0986 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.4976 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.8446 -DE/DX = 0.0 ! ! A3 A(16,1,20) 110.081 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6792 -DE/DX = -0.0025 ! ! A5 A(1,2,15) 116.8216 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 119.393 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 123.339 -DE/DX = -0.0047 ! ! A8 A(2,3,14) 119.4363 -DE/DX = 0.0023 ! ! A9 A(4,3,14) 117.2224 -DE/DX = 0.0023 ! ! A10 A(3,4,5) 123.344 -DE/DX = -0.0047 ! ! A11 A(3,4,13) 117.2217 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 119.4315 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 123.696 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 119.3843 -DE/DX = 0.0013 ! ! A15 A(6,5,12) 116.8139 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 110.8401 -DE/DX = 0.0 ! ! A17 A(5,6,8) 112.5025 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.0818 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.0737 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.788 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.1439 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.3623 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.7958 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.5357 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.0753 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.7912 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.1438 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.3615 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.7944 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.5329 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 102.2614 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -73.9605 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -134.0035 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 49.7746 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) 178.1869 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -61.3202 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 58.1742 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 54.0285 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 174.5214 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -65.9841 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 2.6649 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) -176.7696 -DE/DX = -0.0005 ! ! D13 D(15,2,3,4) 178.795 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -0.6396 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) 9.5361 -DE/DX = -0.0007 ! ! D16 D(2,3,4,13) -171.0701 -DE/DX = -0.0005 ! ! D17 D(14,3,4,5) -171.0177 -DE/DX = -0.0005 ! ! D18 D(14,3,4,13) 8.3761 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) 2.5938 -DE/DX = -0.0003 ! ! D20 D(3,4,5,12) 178.7297 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) -176.7873 -DE/DX = -0.0005 ! ! D22 D(13,4,5,12) -0.6514 -DE/DX = -0.0003 ! ! D23 D(4,5,6,7) -133.9072 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 102.3565 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 49.8653 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -73.871 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) 178.1616 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -61.3479 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 58.1481 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 54.0049 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 174.4954 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -66.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02123470 RMS(Int)= 0.00166387 Iteration 2 RMS(Cart)= 0.00010633 RMS(Int)= 0.00166278 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00166278 Iteration 1 RMS(Cart)= 0.00053831 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00004265 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00004268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304847 -0.043342 -0.155860 2 6 0 0.010348 0.624183 1.147344 3 6 0 1.125430 0.388958 1.860408 4 6 0 2.197656 -0.508279 1.422767 5 6 0 2.268768 -1.042665 0.191261 6 6 0 1.294327 -0.745382 -0.906582 7 1 0 0.976142 -1.668168 -1.406180 8 6 0 1.852125 0.241733 -1.932737 9 1 0 1.133312 0.417487 -2.741998 10 1 0 2.083191 1.203347 -1.461495 11 1 0 2.779418 -0.137187 -2.383708 12 1 0 3.112205 -1.686531 -0.062966 13 1 0 2.977706 -0.736218 2.146587 14 1 0 1.252140 0.877083 2.824787 15 1 0 -0.751378 1.291862 1.552997 16 6 0 -1.332564 -1.165665 -0.004941 17 1 0 -1.569778 -1.616315 -0.976094 18 1 0 -0.954915 -1.952253 0.657498 19 1 0 -2.269324 -0.789501 0.428421 20 1 0 -0.652264 0.688337 -0.894995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497758 0.000000 3 C 2.509565 1.344321 0.000000 4 C 2.995122 2.478436 1.465003 0.000000 5 C 2.782559 2.965288 2.478471 1.344334 0.000000 6 C 1.901000 2.782610 2.995244 2.509600 1.497722 7 H 2.417497 3.564844 3.863244 3.292474 2.148011 8 C 2.809109 3.609060 3.864934 3.455622 2.516870 9 H 2.994791 4.053486 4.602502 4.397174 3.467752 10 H 2.993600 3.382033 3.551841 3.355851 2.794747 11 H 3.805891 4.551456 4.585305 3.868515 2.776889 12 H 3.792749 4.052871 3.457499 2.105251 1.091138 13 H 4.068968 3.413853 2.186057 1.088278 2.102333 14 H 3.486496 2.102337 1.088278 2.186067 3.413858 15 H 2.214125 1.091135 2.105266 3.457495 4.052853 16 C 1.529244 2.516888 3.455157 3.864319 3.608769 17 H 2.178779 3.467797 4.396705 4.601722 4.052928 18 H 2.174415 2.794584 3.355010 3.550972 3.381842 19 H 2.181125 2.777095 3.868296 4.584946 4.551331 20 H 1.096528 2.148097 3.292731 3.863413 3.564933 6 7 8 9 10 6 C 0.000000 7 H 1.096528 0.000000 8 C 1.529226 2.166179 0.000000 9 H 2.178748 2.481747 1.096579 0.000000 10 H 2.174346 3.078022 1.095519 1.777508 0.000000 11 H 2.181123 2.559545 1.098556 1.773612 1.769813 12 H 2.214075 2.523356 2.966824 3.939558 3.371372 13 H 3.486501 4.182935 4.343295 5.350803 4.192890 14 H 4.069065 4.945257 4.837116 5.586989 4.378277 15 H 3.792729 4.528005 4.475639 4.771118 4.138813 16 C 2.808941 2.747017 3.979876 4.009787 4.404673 17 H 2.994403 2.582513 4.009605 3.815948 4.640074 18 H 2.993655 2.840502 4.404812 4.640359 4.866007 19 H 3.805757 3.830257 4.860541 4.804821 5.146611 20 H 2.417623 2.909662 2.747423 2.583227 2.840576 11 12 13 14 15 11 H 0.000000 12 H 2.810170 0.000000 13 H 4.574027 2.409006 0.000000 14 H 5.521751 4.286149 2.457697 0.000000 15 H 5.477804 5.139010 4.286202 2.409061 0.000000 16 C 4.860524 4.475560 4.836520 4.342911 2.967218 17 H 4.804654 4.770712 5.586172 5.350416 3.939996 18 H 5.146711 4.138978 4.377401 4.192061 3.371591 19 H 5.815787 5.477863 5.521437 4.573925 2.810854 20 H 3.830691 4.528079 4.945429 4.183200 2.523238 16 17 18 19 20 16 C 0.000000 17 H 1.096583 0.000000 18 H 1.095520 1.777508 0.000000 19 H 1.098554 1.773598 1.769786 0.000000 20 H 2.166178 2.481900 3.078075 2.559359 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2946002 2.1120319 1.4293809 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.5161044847 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.26D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000830 0.000161 -0.002235 Rot= 1.000000 0.000099 0.000023 0.000171 Ang= 0.02 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) = -312.019176334 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051819311 -0.023639346 -0.023662049 2 6 0.001299334 -0.000851988 -0.000407200 3 6 0.000015664 -0.000292931 -0.000550503 4 6 -0.000484903 0.000160905 -0.000346616 5 6 -0.001176126 0.000874911 0.000660757 6 6 -0.051374154 0.023768107 0.024462288 7 1 -0.001688768 0.000456856 0.000709773 8 6 -0.001379778 0.000362327 0.000552477 9 1 0.000053659 0.000031408 0.000004342 10 1 0.000073199 -0.000055299 -0.000065376 11 1 0.000111326 -0.000199255 0.000016534 12 1 0.000145572 -0.000098736 -0.000051021 13 1 0.000002437 0.000018997 0.000087420 14 1 0.000072593 -0.000000151 0.000053325 15 1 -0.000136244 0.000098506 0.000073042 16 6 0.001262384 -0.000386749 -0.000751285 17 1 -0.000024092 -0.000019002 0.000053613 18 1 -0.000104995 0.000046794 0.000010041 19 1 -0.000075764 0.000209807 0.000053053 20 1 0.001589347 -0.000485162 -0.000902616 ------------------------------------------------------------------- Cartesian Forces: Max 0.051819311 RMS 0.011272776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064503729 RMS 0.007231609 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00311 0.00380 0.00389 0.00924 0.01537 Eigenvalues --- 0.01925 0.02029 0.02560 0.02638 0.05021 Eigenvalues --- 0.05169 0.06927 0.06962 0.06988 0.07019 Eigenvalues --- 0.09927 0.11830 0.14374 0.14578 0.15250 Eigenvalues --- 0.15525 0.15604 0.15978 0.16019 0.16076 Eigenvalues --- 0.16200 0.16433 0.16632 0.19231 0.21025 Eigenvalues --- 0.22039 0.27975 0.29282 0.29522 0.30763 Eigenvalues --- 0.31404 0.33079 0.33277 0.34035 0.34050 Eigenvalues --- 0.34069 0.34198 0.34329 0.34472 0.34854 Eigenvalues --- 0.35001 0.35072 0.35135 0.36847 0.51419 Eigenvalues --- 0.57971 0.75647 1.157851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.55677876D-04 EMin= 3.10582485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04051783 RMS(Int)= 0.00044414 Iteration 2 RMS(Cart)= 0.00066492 RMS(Int)= 0.00003726 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003726 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83035 -0.00008 0.00000 -0.00315 -0.00314 2.82721 R2 3.59237 -0.06450 0.00000 0.00000 0.00000 3.59237 R3 2.88985 -0.00066 0.00000 -0.00427 -0.00427 2.88558 R4 2.07214 -0.00022 0.00000 -0.00031 -0.00031 2.07183 R5 2.54040 -0.00131 0.00000 -0.00114 -0.00116 2.53924 R6 2.06195 0.00018 0.00000 0.00041 0.00041 2.06236 R7 2.76845 -0.00215 0.00000 -0.00292 -0.00295 2.76550 R8 2.05655 0.00006 0.00000 0.00028 0.00028 2.05683 R9 2.54042 -0.00132 0.00000 -0.00089 -0.00091 2.53951 R10 2.05655 0.00006 0.00000 0.00024 0.00024 2.05678 R11 2.83028 -0.00008 0.00000 -0.00273 -0.00272 2.82757 R12 2.06195 0.00018 0.00000 0.00056 0.00056 2.06251 R13 2.07214 -0.00022 0.00000 -0.00035 -0.00035 2.07179 R14 2.88982 -0.00067 0.00000 -0.00416 -0.00416 2.88566 R15 2.07223 -0.00003 0.00000 -0.00013 -0.00013 2.07210 R16 2.07023 -0.00006 0.00000 -0.00010 -0.00010 2.07013 R17 2.07597 0.00016 0.00000 0.00087 0.00087 2.07684 R18 2.07224 -0.00003 0.00000 -0.00018 -0.00018 2.07206 R19 2.07023 -0.00006 0.00000 -0.00005 -0.00005 2.07018 R20 2.07597 0.00016 0.00000 0.00086 0.00086 2.07683 A1 1.96346 0.00131 0.00000 0.00868 0.00860 1.97206 A2 1.93456 0.00016 0.00000 0.00527 0.00516 1.93972 A3 1.92124 0.00016 0.00000 0.00676 0.00667 1.92790 A4 2.16289 -0.00298 0.00000 0.00152 0.00145 2.16435 A5 2.03676 0.00147 0.00000 -0.00087 -0.00084 2.03592 A6 2.08166 0.00152 0.00000 -0.00030 -0.00027 2.08139 A7 2.16012 -0.00507 0.00000 0.00182 0.00172 2.16184 A8 2.08075 0.00261 0.00000 0.00046 0.00051 2.08126 A9 2.04228 0.00247 0.00000 -0.00228 -0.00222 2.04005 A10 2.16015 -0.00509 0.00000 0.00201 0.00190 2.16206 A11 2.04226 0.00247 0.00000 -0.00221 -0.00215 2.04011 A12 2.08072 0.00261 0.00000 0.00020 0.00025 2.08097 A13 2.16298 -0.00300 0.00000 0.00303 0.00297 2.16595 A14 2.08162 0.00153 0.00000 -0.00094 -0.00092 2.08070 A15 2.03673 0.00148 0.00000 -0.00175 -0.00173 2.03500 A16 1.93449 0.00016 0.00000 0.00585 0.00573 1.94021 A17 1.96349 0.00132 0.00000 0.00925 0.00916 1.97265 A18 1.92126 0.00016 0.00000 0.00697 0.00686 1.92812 A19 1.93860 0.00012 0.00000 -0.00023 -0.00023 1.93837 A20 1.93359 0.00013 0.00000 0.00067 0.00067 1.93426 A21 1.93983 -0.00030 0.00000 0.00000 0.00000 1.93983 A22 1.89128 -0.00003 0.00000 0.00030 0.00030 1.89157 A23 1.88141 0.00005 0.00000 -0.00031 -0.00031 1.88110 A24 1.87686 0.00003 0.00000 -0.00045 -0.00045 1.87641 A25 1.93862 0.00012 0.00000 -0.00005 -0.00005 1.93857 A26 1.93366 0.00013 0.00000 0.00062 0.00062 1.93429 A27 1.93981 -0.00030 0.00000 0.00009 0.00009 1.93990 A28 1.89127 -0.00003 0.00000 0.00020 0.00020 1.89147 A29 1.88138 0.00005 0.00000 -0.00028 -0.00028 1.88111 A30 1.87682 0.00003 0.00000 -0.00063 -0.00063 1.87619 D1 1.78522 -0.00014 0.00000 0.03251 0.03249 1.81771 D2 -1.29007 -0.00031 0.00000 0.02626 0.02625 -1.26383 D3 -2.33847 0.00115 0.00000 0.05168 0.05170 -2.28676 D4 0.86943 0.00098 0.00000 0.04544 0.04546 0.91489 D5 3.10993 0.00061 0.00000 0.01418 0.01420 3.12413 D6 -1.07026 0.00073 0.00000 0.01482 0.01484 -1.05542 D7 1.01532 0.00066 0.00000 0.01450 0.01452 1.02984 D8 0.94304 -0.00067 0.00000 -0.00401 -0.00403 0.93901 D9 3.04603 -0.00054 0.00000 -0.00337 -0.00339 3.04264 D10 -1.15157 -0.00061 0.00000 -0.00369 -0.00371 -1.15528 D11 0.04674 0.00021 0.00000 -0.00435 -0.00436 0.04239 D12 -3.08450 0.00001 0.00000 -0.00551 -0.00552 -3.09002 D13 3.12043 0.00037 0.00000 0.00203 0.00203 3.12245 D14 -0.01081 0.00017 0.00000 0.00087 0.00086 -0.00995 D15 0.16746 -0.00020 0.00000 -0.01452 -0.01453 0.15293 D16 -2.98487 -0.00000 0.00000 -0.01483 -0.01484 -2.99971 D17 -2.98427 -0.00000 0.00000 -0.01337 -0.01338 -2.99765 D18 0.14658 0.00019 0.00000 -0.01368 -0.01368 0.13290 D19 0.04596 0.00021 0.00000 -0.00599 -0.00600 0.03996 D20 3.11978 0.00037 0.00000 0.00003 0.00003 3.11981 D21 -3.08467 0.00002 0.00000 -0.00566 -0.00567 -3.09035 D22 -0.01085 0.00017 0.00000 0.00036 0.00036 -0.01049 D23 -2.33753 0.00114 0.00000 0.05545 0.05547 -2.28206 D24 1.78616 -0.00016 0.00000 0.03514 0.03513 1.82128 D25 0.87024 0.00098 0.00000 0.04954 0.04956 0.91980 D26 -1.28926 -0.00032 0.00000 0.02924 0.02921 -1.26005 D27 3.10947 0.00061 0.00000 0.01232 0.01235 3.12181 D28 -1.07078 0.00074 0.00000 0.01299 0.01301 -1.05777 D29 1.01482 0.00066 0.00000 0.01287 0.01289 1.02770 D30 0.94264 -0.00067 0.00000 -0.00719 -0.00721 0.93542 D31 3.04557 -0.00054 0.00000 -0.00652 -0.00655 3.03903 D32 -1.15202 -0.00061 0.00000 -0.00665 -0.00667 -1.15869 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.102413 0.001800 NO RMS Displacement 0.040516 0.001200 NO Predicted change in Energy=-1.324562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294711 -0.036064 -0.140916 2 6 0 0.008538 0.607602 1.175152 3 6 0 1.126488 0.377764 1.884313 4 6 0 2.213063 -0.493135 1.434263 5 6 0 2.288849 -1.019548 0.200132 6 6 0 1.301265 -0.746723 -0.890333 7 1 0 0.960055 -1.678016 -1.357495 8 6 0 1.831158 0.218580 -1.948258 9 1 0 1.090674 0.379890 -2.740719 10 1 0 2.076711 1.188580 -1.502331 11 1 0 2.745560 -0.170595 -2.417565 12 1 0 3.145180 -1.643795 -0.061089 13 1 0 3.001985 -0.707343 2.152830 14 1 0 1.246144 0.851575 2.856864 15 1 0 -0.762963 1.257610 1.591481 16 6 0 -1.334203 -1.149559 -0.034803 17 1 0 -1.545373 -1.586735 -1.017943 18 1 0 -0.984254 -1.947046 0.629768 19 1 0 -2.281141 -0.770311 0.374226 20 1 0 -0.605328 0.708753 -0.883062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496095 0.000000 3 C 2.508508 1.343707 0.000000 4 C 2.996504 2.477638 1.463439 0.000000 5 C 2.785380 2.966159 2.477909 1.343851 0.000000 6 C 1.901000 2.787752 2.998945 2.509866 1.496285 7 H 2.398022 3.541713 3.842297 3.281446 2.150692 8 C 2.801902 3.637165 3.900064 3.477620 2.521512 9 H 2.975112 4.069019 4.625171 4.410488 3.470253 10 H 2.996139 3.432752 3.609668 3.386790 2.796285 11 H 3.800589 4.583065 4.629065 3.901816 2.789560 12 H 3.797897 4.054085 3.456357 2.104505 1.091432 13 H 4.071865 3.412573 2.183356 1.088402 2.102157 14 H 3.485516 2.102224 1.088425 2.183339 3.412706 15 H 2.212250 1.091355 2.104734 3.456379 4.053993 16 C 1.526982 2.520825 3.474295 3.895144 3.632989 17 H 2.176675 3.469787 4.406948 4.618995 4.062840 18 H 2.172849 2.794514 3.381398 3.603318 3.429000 19 H 2.179539 2.789760 3.900048 4.625838 4.580091 20 H 1.096365 2.150188 3.281327 3.841596 3.540706 6 7 8 9 10 6 C 0.000000 7 H 1.096345 0.000000 8 C 1.527025 2.169078 0.000000 9 H 2.176588 2.483011 1.096509 0.000000 10 H 2.172845 3.079817 1.095466 1.777598 0.000000 11 H 2.179530 2.565949 1.099016 1.773727 1.769850 12 H 2.211879 2.540987 2.959139 3.936586 3.352783 13 H 3.486378 4.175412 4.364297 5.364886 4.220291 14 H 4.074196 4.923566 4.881816 5.619572 4.450393 15 H 3.799709 4.503682 4.509857 4.793154 4.200023 16 C 2.799983 2.700445 3.943683 3.942237 4.388037 17 H 2.970733 2.529979 3.940256 3.712724 4.588736 18 H 2.995843 2.793193 4.388930 4.591311 4.873141 19 H 3.799118 3.785252 4.825230 4.732333 5.133186 20 H 2.398658 2.893471 2.703956 2.536822 2.794112 11 12 13 14 15 11 H 0.000000 12 H 2.807667 0.000000 13 H 4.608944 2.408087 0.000000 14 H 5.577874 4.283417 2.451298 0.000000 15 H 5.515610 5.140304 4.283805 2.408852 0.000000 16 C 4.824976 4.506644 4.876866 4.361704 2.960671 17 H 4.730381 4.787496 5.612984 5.362094 3.938472 18 H 5.133569 4.197793 4.443723 4.215081 3.353160 19 H 5.781131 5.513387 5.574837 4.608226 2.810523 20 H 3.788984 4.502936 4.922872 4.175571 2.539578 16 17 18 19 20 16 C 0.000000 17 H 1.096486 0.000000 18 H 1.095493 1.777535 0.000000 19 H 1.099010 1.773707 1.769724 0.000000 20 H 2.168900 2.484178 3.079855 2.564518 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2785560 2.1327999 1.4146040 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.4171225885 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.004074 0.000183 0.009648 Rot= 1.000000 -0.000295 -0.000064 -0.000447 Ang= -0.06 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 Symmetry not 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) = -312.019296424 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053349493 -0.023510819 -0.025123976 2 6 0.000338253 -0.000351447 -0.000358991 3 6 -0.000050152 -0.000002788 0.000163741 4 6 0.000091691 0.000047538 -0.000152855 5 6 -0.000322914 0.000152424 -0.000140359 6 6 -0.053305891 0.023728789 0.025561120 7 1 0.000149296 0.000027626 0.000006695 8 6 -0.000169547 -0.000020278 0.000061772 9 1 0.000073294 0.000019708 -0.000026444 10 1 0.000021466 0.000020902 -0.000040598 11 1 -0.000002927 0.000010250 0.000001248 12 1 0.000115218 -0.000127751 0.000059991 13 1 0.000045888 -0.000071696 -0.000099766 14 1 -0.000116511 0.000039504 -0.000031195 15 1 -0.000066708 0.000135920 0.000079957 16 6 0.000039329 -0.000021625 -0.000054012 17 1 -0.000076570 -0.000003607 0.000024163 18 1 -0.000029007 -0.000023235 -0.000017073 19 1 -0.000004320 -0.000013453 0.000002640 20 1 -0.000079379 -0.000035962 0.000083943 ------------------------------------------------------------------- Cartesian Forces: Max 0.053349493 RMS 0.011610952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061992286 RMS 0.006934769 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-04 DEPred=-1.32D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.0438D-01 3.8809D-01 Trust test= 9.07D-01 RLast= 1.29D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00381 0.00390 0.00928 0.01538 Eigenvalues --- 0.01925 0.02029 0.02560 0.02644 0.05038 Eigenvalues --- 0.05243 0.06909 0.06963 0.06972 0.07015 Eigenvalues --- 0.09990 0.11970 0.14456 0.14605 0.15231 Eigenvalues --- 0.15529 0.15711 0.15988 0.16021 0.16076 Eigenvalues --- 0.16200 0.16389 0.16628 0.19054 0.21207 Eigenvalues --- 0.22012 0.27930 0.29286 0.29521 0.30647 Eigenvalues --- 0.31418 0.33036 0.33273 0.34034 0.34050 Eigenvalues --- 0.34067 0.34200 0.34329 0.34475 0.34834 Eigenvalues --- 0.34997 0.35072 0.35135 0.36849 0.51413 Eigenvalues --- 0.57964 0.75762 1.158791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.39377301D-06 EMin= 3.28434220D-03 Quartic linear search produced a step of -0.05833. Iteration 1 RMS(Cart)= 0.00329278 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82721 0.00052 0.00018 -0.00094 -0.00075 2.82646 R2 3.59237 -0.06199 -0.00000 0.00000 -0.00000 3.59237 R3 2.88558 0.00009 0.00025 0.00013 0.00038 2.88596 R4 2.07183 -0.00006 0.00002 -0.00027 -0.00025 2.07158 R5 2.53924 -0.00081 0.00007 -0.00014 -0.00007 2.53917 R6 2.06236 0.00016 -0.00002 0.00061 0.00059 2.06295 R7 2.76550 -0.00154 0.00017 -0.00020 -0.00002 2.76548 R8 2.05683 -0.00002 -0.00002 -0.00010 -0.00012 2.05671 R9 2.53951 -0.00129 0.00005 -0.00039 -0.00034 2.53917 R10 2.05678 -0.00002 -0.00001 -0.00008 -0.00009 2.05669 R11 2.82757 0.00008 0.00016 -0.00158 -0.00142 2.82615 R12 2.06251 0.00015 -0.00003 0.00050 0.00046 2.06297 R13 2.07179 -0.00007 0.00002 -0.00024 -0.00022 2.07157 R14 2.88566 -0.00001 0.00024 0.00008 0.00032 2.88598 R15 2.07210 -0.00003 0.00001 -0.00007 -0.00006 2.07204 R16 2.07013 0.00001 0.00001 -0.00000 0.00000 2.07014 R17 2.07684 -0.00001 -0.00005 0.00005 -0.00000 2.07684 R18 2.07206 -0.00001 0.00001 -0.00001 -0.00000 2.07205 R19 2.07018 -0.00000 0.00000 -0.00004 -0.00004 2.07014 R20 2.07683 -0.00000 -0.00005 0.00007 0.00002 2.07685 A1 1.97206 0.00005 -0.00050 0.00099 0.00049 1.97255 A2 1.93972 -0.00005 -0.00030 0.00022 -0.00007 1.93964 A3 1.92790 -0.00005 -0.00039 -0.00016 -0.00054 1.92736 A4 2.16435 -0.00206 -0.00008 0.00198 0.00189 2.16624 A5 2.03592 0.00110 0.00005 -0.00044 -0.00039 2.03553 A6 2.08139 0.00098 0.00002 -0.00151 -0.00150 2.07989 A7 2.16184 -0.00474 -0.00010 -0.00040 -0.00050 2.16134 A8 2.08126 0.00225 -0.00003 -0.00080 -0.00083 2.08043 A9 2.04005 0.00250 0.00013 0.00121 0.00134 2.04139 A10 2.16206 -0.00509 -0.00011 -0.00063 -0.00073 2.16132 A11 2.04011 0.00267 0.00013 0.00117 0.00129 2.04140 A12 2.08097 0.00242 -0.00001 -0.00052 -0.00054 2.08043 A13 2.16595 -0.00297 -0.00017 0.00028 0.00011 2.16606 A14 2.08070 0.00139 0.00005 -0.00078 -0.00073 2.07996 A15 2.03500 0.00159 0.00010 0.00060 0.00069 2.03570 A16 1.94021 -0.00011 -0.00033 -0.00034 -0.00067 1.93955 A17 1.97265 0.00011 -0.00053 0.00041 -0.00012 1.97254 A18 1.92812 -0.00002 -0.00040 -0.00025 -0.00064 1.92748 A19 1.93837 0.00009 0.00001 0.00052 0.00053 1.93890 A20 1.93426 0.00006 -0.00004 0.00040 0.00036 1.93462 A21 1.93983 -0.00003 -0.00000 -0.00023 -0.00023 1.93959 A22 1.89157 -0.00005 -0.00002 -0.00004 -0.00006 1.89151 A23 1.88110 -0.00005 0.00002 -0.00032 -0.00030 1.88080 A24 1.87641 -0.00003 0.00003 -0.00036 -0.00034 1.87608 A25 1.93857 0.00008 0.00000 0.00049 0.00050 1.93906 A26 1.93429 0.00005 -0.00004 0.00041 0.00037 1.93466 A27 1.93990 -0.00001 -0.00001 -0.00033 -0.00033 1.93957 A28 1.89147 -0.00004 -0.00001 0.00005 0.00004 1.89151 A29 1.88111 -0.00006 0.00002 -0.00046 -0.00045 1.88066 A30 1.87619 -0.00003 0.00004 -0.00020 -0.00017 1.87603 D1 1.81771 0.00014 -0.00190 0.00074 -0.00115 1.81656 D2 -1.26383 -0.00015 -0.00153 0.00027 -0.00126 -1.26508 D3 -2.28676 0.00008 -0.00302 0.00146 -0.00156 -2.28832 D4 0.91489 -0.00022 -0.00265 0.00099 -0.00166 0.91323 D5 3.12413 -0.00007 -0.00083 -0.00572 -0.00655 3.11759 D6 -1.05542 -0.00004 -0.00087 -0.00504 -0.00591 -1.06133 D7 1.02984 -0.00005 -0.00085 -0.00524 -0.00609 1.02375 D8 0.93901 -0.00001 0.00024 -0.00663 -0.00639 0.93262 D9 3.04264 0.00003 0.00020 -0.00596 -0.00576 3.03689 D10 -1.15528 0.00002 0.00022 -0.00616 -0.00594 -1.16122 D11 0.04239 -0.00033 0.00025 0.00118 0.00143 0.04382 D12 -3.09002 -0.00059 0.00032 -0.00028 0.00005 -3.08997 D13 3.12245 -0.00004 -0.00012 0.00170 0.00158 3.12403 D14 -0.00995 -0.00029 -0.00005 0.00024 0.00019 -0.00976 D15 0.15293 -0.00082 0.00085 -0.00248 -0.00163 0.15130 D16 -2.99971 -0.00060 0.00087 -0.00051 0.00035 -2.99935 D17 -2.99765 -0.00058 0.00078 -0.00106 -0.00028 -2.99793 D18 0.13290 -0.00035 0.00080 0.00090 0.00170 0.13460 D19 0.03996 -0.00038 0.00035 0.00120 0.00155 0.04151 D20 3.11981 -0.00008 -0.00000 0.00305 0.00305 3.12286 D21 -3.09035 -0.00061 0.00033 -0.00082 -0.00048 -3.09083 D22 -0.01049 -0.00030 -0.00002 0.00103 0.00101 -0.00948 D23 -2.28206 0.00007 -0.00324 0.00003 -0.00320 -2.28526 D24 1.82128 0.00009 -0.00205 0.00031 -0.00174 1.81954 D25 0.91980 -0.00022 -0.00289 -0.00172 -0.00462 0.91518 D26 -1.26005 -0.00021 -0.00170 -0.00145 -0.00315 -1.26320 D27 3.12181 -0.00006 -0.00072 -0.00299 -0.00371 3.11810 D28 -1.05777 -0.00002 -0.00076 -0.00242 -0.00318 -1.06095 D29 1.02770 -0.00004 -0.00075 -0.00277 -0.00352 1.02418 D30 0.93542 0.00001 0.00042 -0.00266 -0.00224 0.93319 D31 3.03903 0.00005 0.00038 -0.00210 -0.00171 3.03731 D32 -1.15869 0.00002 0.00039 -0.00244 -0.00205 -1.16074 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.013339 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-3.000442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295348 -0.036410 -0.141840 2 6 0 0.009611 0.607330 1.173342 3 6 0 1.126976 0.378065 1.883542 4 6 0 2.213953 -0.492578 1.434007 5 6 0 2.288708 -1.019822 0.200362 6 6 0 1.301508 -0.747023 -0.889425 7 1 0 0.962196 -1.678435 -1.357460 8 6 0 1.831266 0.219021 -1.946988 9 1 0 1.092635 0.377920 -2.741616 10 1 0 2.073586 1.190054 -1.501536 11 1 0 2.747787 -0.168228 -2.413742 12 1 0 3.144120 -1.646250 -0.059673 13 1 0 3.002980 -0.707743 2.152097 14 1 0 1.245307 0.853471 2.855408 15 1 0 -0.761198 1.258674 1.589682 16 6 0 -1.335042 -1.149912 -0.034886 17 1 0 -1.552432 -1.582800 -1.018567 18 1 0 -0.982427 -1.950528 0.624460 19 1 0 -2.279414 -0.771544 0.380864 20 1 0 -0.607075 0.708220 -0.883515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495696 0.000000 3 C 2.509376 1.343671 0.000000 4 C 2.997994 2.477270 1.463428 0.000000 5 C 2.785955 2.964557 2.477258 1.343672 0.000000 6 C 1.901000 2.785369 2.997605 2.509110 1.495534 7 H 2.399041 3.540777 3.841933 3.281073 2.149469 8 C 2.801123 3.633961 3.897985 3.476198 2.520932 9 H 2.976071 4.068473 4.625286 4.410323 3.469800 10 H 2.994133 3.428489 3.607514 3.386498 2.797550 11 H 3.799945 4.578894 4.625161 3.898122 2.787383 12 H 3.798457 4.052665 3.455837 2.104103 1.091677 13 H 4.073304 3.412864 2.184146 1.088354 2.101629 14 H 3.485542 2.101637 1.088364 2.184148 3.412797 15 H 2.211884 1.091666 2.104050 3.455813 4.052614 16 C 1.527183 2.521072 3.475142 3.896806 3.633707 17 H 2.177207 3.470030 4.409813 4.624862 4.069041 18 H 2.173279 2.797864 3.384851 3.605250 3.427302 19 H 2.179486 2.787283 3.896554 4.623557 4.578424 20 H 1.096234 2.149684 3.282155 3.843308 3.542101 6 7 8 9 10 6 C 0.000000 7 H 1.096229 0.000000 8 C 1.527195 2.168679 0.000000 9 H 2.177093 2.482237 1.096475 0.000000 10 H 2.173259 3.079639 1.095469 1.777533 0.000000 11 H 2.179511 2.566085 1.099014 1.773501 1.769631 12 H 2.211858 2.538913 2.960538 3.936835 3.357027 13 H 3.485313 4.174211 4.362833 5.364374 4.220716 14 H 4.072900 4.923308 4.879435 5.619265 4.447729 15 H 3.797835 4.503593 4.506638 4.792971 4.194799 16 C 2.800705 2.702932 3.944060 3.943890 4.386940 17 H 2.976604 2.539163 3.944355 3.716140 4.590205 18 H 2.992763 2.789910 4.385904 4.588901 4.870557 19 H 3.799636 3.788437 4.826780 4.737284 5.132242 20 H 2.400094 2.895403 2.704772 2.539813 2.792858 11 12 13 14 15 11 H 0.000000 12 H 2.807716 0.000000 13 H 4.604681 2.406791 0.000000 14 H 5.573621 4.283899 2.453865 0.000000 15 H 5.511481 5.139111 4.283940 2.406723 0.000000 16 C 4.826194 4.506645 4.878201 4.361828 2.961386 17 H 4.737025 4.793861 5.618773 5.363808 3.937383 18 H 5.130474 4.193926 4.445409 4.219282 3.358508 19 H 5.783300 5.511252 5.571806 4.603010 2.808560 20 H 3.790099 4.504853 4.924671 4.175160 2.538397 16 17 18 19 20 16 C 0.000000 17 H 1.096484 0.000000 18 H 1.095472 1.777545 0.000000 19 H 1.099022 1.773427 1.769609 0.000000 20 H 2.168585 2.482078 3.079581 2.566140 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2787180 2.1330110 1.4150324 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.4408564390 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000185 -0.000088 -0.000326 Rot= 1.000000 0.000049 0.000014 -0.000008 Ang= 0.01 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) = -312.019298894 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053512841 -0.023846579 -0.025011100 2 6 -0.000074965 0.000005074 0.000051952 3 6 0.000053370 0.000063053 -0.000023344 4 6 0.000003076 -0.000034751 0.000056668 5 6 0.000013321 -0.000048059 0.000083569 6 6 -0.053538467 0.023854153 0.024869337 7 1 0.000016445 -0.000014892 -0.000019680 8 6 -0.000052329 -0.000047481 0.000025935 9 1 0.000014488 0.000009961 0.000004336 10 1 0.000008688 0.000007796 -0.000000462 11 1 0.000007355 0.000004327 -0.000009162 12 1 -0.000003915 0.000025844 -0.000018632 13 1 0.000017960 -0.000006177 -0.000009968 14 1 -0.000021813 0.000001553 0.000000825 15 1 -0.000005674 -0.000011158 0.000006955 16 6 0.000020552 0.000043279 -0.000007645 17 1 0.000014670 -0.000002163 0.000010135 18 1 -0.000012511 -0.000002196 0.000010381 19 1 -0.000008372 -0.000005201 0.000000384 20 1 0.000035277 0.000003614 -0.000020483 ------------------------------------------------------------------- Cartesian Forces: Max 0.053538467 RMS 0.011627377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062092097 RMS 0.006944687 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-06 DEPred=-3.00D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 7.0438D-01 5.7486D-02 Trust test= 8.23D-01 RLast= 1.92D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00337 0.00387 0.00399 0.00904 0.01539 Eigenvalues --- 0.01926 0.02047 0.02557 0.02784 0.05027 Eigenvalues --- 0.05230 0.06894 0.06961 0.06981 0.07012 Eigenvalues --- 0.09942 0.11977 0.14250 0.14590 0.14884 Eigenvalues --- 0.15448 0.15629 0.15966 0.16016 0.16085 Eigenvalues --- 0.16208 0.16371 0.16629 0.18953 0.21550 Eigenvalues --- 0.22014 0.28294 0.29374 0.29650 0.31062 Eigenvalues --- 0.31521 0.33138 0.33411 0.34039 0.34050 Eigenvalues --- 0.34069 0.34210 0.34338 0.34471 0.34861 Eigenvalues --- 0.35026 0.35073 0.35156 0.36948 0.51552 Eigenvalues --- 0.58384 0.75777 1.229181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.50143464D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70720 0.29280 Iteration 1 RMS(Cart)= 0.00139595 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82646 0.00050 0.00022 -0.00023 -0.00001 2.82644 R2 3.59237 -0.06209 0.00000 0.00000 0.00000 3.59237 R3 2.88596 -0.00003 -0.00011 0.00003 -0.00009 2.88587 R4 2.07158 0.00001 0.00007 -0.00004 0.00003 2.07161 R5 2.53917 -0.00092 0.00002 -0.00002 0.00000 2.53917 R6 2.06295 0.00000 -0.00017 0.00019 0.00002 2.06297 R7 2.76548 -0.00150 0.00001 0.00004 0.00005 2.76553 R8 2.05671 -0.00000 0.00003 -0.00004 -0.00000 2.05671 R9 2.53917 -0.00078 0.00010 -0.00008 0.00002 2.53919 R10 2.05669 0.00001 0.00003 -0.00001 0.00002 2.05671 R11 2.82615 0.00069 0.00042 -0.00014 0.00027 2.82642 R12 2.06297 -0.00001 -0.00014 0.00013 -0.00001 2.06297 R13 2.07157 0.00002 0.00006 -0.00003 0.00003 2.07161 R14 2.88598 -0.00004 -0.00009 -0.00003 -0.00012 2.88586 R15 2.07204 -0.00001 0.00002 -0.00005 -0.00003 2.07200 R16 2.07014 0.00001 -0.00000 0.00002 0.00002 2.07016 R17 2.07684 0.00001 0.00000 0.00002 0.00002 2.07686 R18 2.07205 -0.00001 0.00000 -0.00004 -0.00004 2.07202 R19 2.07014 0.00000 0.00001 0.00000 0.00002 2.07016 R20 2.07685 0.00001 -0.00001 0.00002 0.00001 2.07686 A1 1.97255 -0.00003 -0.00014 0.00004 -0.00010 1.97245 A2 1.93964 0.00002 0.00002 -0.00006 -0.00004 1.93961 A3 1.92736 0.00001 0.00016 -0.00012 0.00004 1.92740 A4 2.16624 -0.00285 -0.00055 0.00055 0.00000 2.16624 A5 2.03553 0.00144 0.00011 -0.00018 -0.00006 2.03547 A6 2.07989 0.00142 0.00044 -0.00035 0.00008 2.07998 A7 2.16134 -0.00493 0.00015 -0.00019 -0.00004 2.16130 A8 2.08043 0.00245 0.00024 -0.00038 -0.00014 2.08029 A9 2.04139 0.00248 -0.00039 0.00057 0.00017 2.04156 A10 2.16132 -0.00481 0.00022 -0.00021 0.00001 2.16133 A11 2.04140 0.00242 -0.00038 0.00053 0.00015 2.04155 A12 2.08043 0.00239 0.00016 -0.00031 -0.00015 2.08028 A13 2.16606 -0.00255 -0.00003 0.00033 0.00030 2.16636 A14 2.07996 0.00128 0.00021 -0.00028 -0.00007 2.07989 A15 2.03570 0.00127 -0.00020 -0.00006 -0.00027 2.03543 A16 1.93955 -0.00001 0.00020 -0.00020 -0.00001 1.93954 A17 1.97254 0.00001 0.00003 -0.00007 -0.00004 1.97250 A18 1.92748 -0.00001 0.00019 -0.00028 -0.00010 1.92738 A19 1.93890 0.00002 -0.00016 0.00028 0.00013 1.93903 A20 1.93462 0.00000 -0.00011 0.00014 0.00003 1.93465 A21 1.93959 0.00001 0.00007 -0.00004 0.00003 1.93962 A22 1.89151 -0.00001 0.00002 -0.00007 -0.00005 1.89146 A23 1.88080 -0.00001 0.00009 -0.00016 -0.00007 1.88073 A24 1.87608 -0.00001 0.00010 -0.00017 -0.00008 1.87600 A25 1.93906 -0.00001 -0.00015 0.00013 -0.00001 1.93905 A26 1.93466 0.00001 -0.00011 0.00020 0.00009 1.93475 A27 1.93957 0.00001 0.00010 -0.00004 0.00005 1.93962 A28 1.89151 -0.00000 -0.00001 -0.00005 -0.00006 1.89145 A29 1.88066 0.00000 0.00013 -0.00012 0.00001 1.88067 A30 1.87603 -0.00001 0.00005 -0.00013 -0.00008 1.87594 D1 1.81656 0.00014 0.00034 0.00203 0.00236 1.81892 D2 -1.26508 -0.00010 0.00037 0.00155 0.00192 -1.26317 D3 -2.28832 0.00016 0.00046 0.00186 0.00231 -2.28601 D4 0.91323 -0.00009 0.00049 0.00138 0.00186 0.91509 D5 3.11759 0.00002 0.00192 0.00005 0.00197 3.11955 D6 -1.06133 0.00002 0.00173 0.00021 0.00194 -1.05939 D7 1.02375 0.00002 0.00178 0.00015 0.00193 1.02568 D8 0.93262 0.00000 0.00187 0.00019 0.00206 0.93468 D9 3.03689 -0.00000 0.00169 0.00035 0.00203 3.03892 D10 -1.16122 -0.00000 0.00174 0.00028 0.00202 -1.15920 D11 0.04382 -0.00029 -0.00042 -0.00094 -0.00136 0.04246 D12 -3.08997 -0.00047 -0.00001 -0.00019 -0.00020 -3.09017 D13 3.12403 -0.00005 -0.00046 -0.00045 -0.00091 3.12312 D14 -0.00976 -0.00023 -0.00006 0.00031 0.00025 -0.00951 D15 0.15130 -0.00064 0.00048 -0.00048 0.00000 0.15130 D16 -2.99935 -0.00047 -0.00010 0.00002 -0.00008 -2.99943 D17 -2.99793 -0.00046 0.00008 -0.00122 -0.00114 -2.99907 D18 0.13460 -0.00029 -0.00050 -0.00072 -0.00122 0.13338 D19 0.04151 -0.00029 -0.00045 0.00096 0.00050 0.04201 D20 3.12286 -0.00008 -0.00089 0.00056 -0.00033 3.12252 D21 -3.09083 -0.00046 0.00014 0.00044 0.00058 -3.09025 D22 -0.00948 -0.00025 -0.00030 0.00005 -0.00025 -0.00973 D23 -2.28526 0.00009 0.00094 -0.00129 -0.00035 -2.28561 D24 1.81954 0.00010 0.00051 -0.00070 -0.00019 1.81935 D25 0.91518 -0.00012 0.00135 -0.00089 0.00046 0.91564 D26 -1.26320 -0.00011 0.00092 -0.00030 0.00062 -1.26258 D27 3.11810 0.00000 0.00109 -0.00026 0.00082 3.11893 D28 -1.06095 0.00000 0.00093 -0.00007 0.00086 -1.06009 D29 1.02418 -0.00000 0.00103 -0.00022 0.00081 1.02499 D30 0.93319 0.00001 0.00065 0.00028 0.00093 0.93412 D31 3.03731 0.00001 0.00050 0.00047 0.00098 3.03829 D32 -1.16074 0.00000 0.00060 0.00032 0.00092 -1.15982 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005429 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-2.752745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295016 -0.036594 -0.141369 2 6 0 0.009444 0.606452 1.174261 3 6 0 1.127330 0.378122 1.883944 4 6 0 2.214629 -0.491973 1.434034 5 6 0 2.289042 -1.019513 0.200483 6 6 0 1.301545 -0.747396 -0.889404 7 1 0 0.962689 -1.679087 -1.357256 8 6 0 1.830852 0.218521 -1.947215 9 1 0 1.091894 0.377652 -2.741466 10 1 0 2.073664 1.189511 -1.501910 11 1 0 2.747051 -0.168867 -2.414511 12 1 0 3.144890 -1.645203 -0.059878 13 1 0 3.004312 -0.706473 2.151618 14 1 0 1.245240 0.853088 2.856075 15 1 0 -0.762004 1.256723 1.591116 16 6 0 -1.335555 -1.149340 -0.035419 17 1 0 -1.551131 -1.583121 -1.019084 18 1 0 -0.984861 -1.949535 0.625474 19 1 0 -2.280588 -0.770041 0.377991 20 1 0 -0.605729 0.708557 -0.882969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495690 0.000000 3 C 2.509372 1.343671 0.000000 4 C 2.997929 2.477268 1.463456 0.000000 5 C 2.785740 2.964552 2.477297 1.343683 0.000000 6 C 1.901000 2.785883 2.998099 2.509448 1.495678 7 H 2.399580 3.541319 3.842472 3.281447 2.149604 8 C 2.800978 3.634781 3.898487 3.476339 2.520967 9 H 2.975839 4.069025 4.625545 4.410395 3.469913 10 H 2.994169 3.429702 3.608034 3.386300 2.797198 11 H 3.799848 4.579836 4.625950 3.898612 2.787753 12 H 3.798318 4.052662 3.455841 2.104068 1.091674 13 H 4.073339 3.412950 2.184275 1.088364 2.101555 14 H 3.485483 2.101551 1.088363 2.184285 3.412964 15 H 2.211844 1.091674 2.104108 3.455858 4.052652 16 C 1.527138 2.520943 3.476046 3.898106 3.634585 17 H 2.177143 3.469926 4.410011 4.624861 4.068406 18 H 2.173310 2.796941 3.385717 3.607630 3.429869 19 H 2.179490 2.788015 3.898727 4.625962 4.579876 20 H 1.096250 2.149666 3.281537 3.842420 3.541157 6 7 8 9 10 6 C 0.000000 7 H 1.096247 0.000000 8 C 1.527130 2.168565 0.000000 9 H 2.177112 2.482519 1.096456 0.000000 10 H 2.173232 3.079617 1.095480 1.777495 0.000000 11 H 2.179481 2.565638 1.099025 1.773451 1.769599 12 H 2.211808 2.538964 2.960102 3.936705 3.355977 13 H 3.485528 4.174493 4.362689 5.364228 4.220086 14 H 4.073491 4.923810 4.880289 5.619788 4.448764 15 H 3.798382 4.504047 4.507832 4.793847 4.196706 16 C 2.800919 2.703667 3.943621 3.942956 4.386752 17 H 2.975402 2.538280 3.942734 3.714406 4.589090 18 H 2.994603 2.792368 4.387191 4.589662 4.871750 19 H 3.799800 3.788970 4.825742 4.735171 5.131606 20 H 2.399486 2.895812 2.703642 2.538785 2.791693 11 12 13 14 15 11 H 0.000000 12 H 2.807515 0.000000 13 H 4.604860 2.406593 0.000000 14 H 5.574846 4.284030 2.454144 0.000000 15 H 5.512787 5.139142 4.284091 2.406672 0.000000 16 C 4.825877 4.507868 4.879929 4.362448 2.960357 17 H 4.735156 4.793386 5.619068 5.363922 3.937077 18 H 5.132198 4.197282 4.448350 4.219434 3.355923 19 H 5.782442 5.513026 5.574940 4.605096 2.808121 20 H 3.789014 4.503866 4.923761 4.174617 2.538898 16 17 18 19 20 16 C 0.000000 17 H 1.096465 0.000000 18 H 1.095481 1.777496 0.000000 19 H 1.099028 1.773422 1.769565 0.000000 20 H 2.168588 2.482761 3.079707 2.565429 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2784550 2.1332283 1.4145129 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.4285318662 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000080 -0.000084 0.000275 Rot= 1.000000 -0.000002 -0.000026 -0.000007 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) = -312.019299156 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053458365 -0.023841309 -0.025080843 2 6 -0.000017724 0.000024899 0.000009619 3 6 0.000011973 -0.000004077 0.000012995 4 6 0.000001743 0.000007855 0.000014707 5 6 0.000036339 -0.000022226 -0.000017188 6 6 -0.053467761 0.023834427 0.025050018 7 1 -0.000011424 -0.000004010 0.000004494 8 6 -0.000012482 -0.000009819 0.000021081 9 1 -0.000002424 0.000002093 -0.000002137 10 1 0.000002182 0.000004089 -0.000001147 11 1 0.000002952 0.000000789 -0.000003786 12 1 -0.000007449 -0.000002661 0.000001227 13 1 -0.000002236 -0.000003634 -0.000001967 14 1 0.000000848 0.000001856 -0.000002536 15 1 0.000003763 -0.000008124 0.000000153 16 6 0.000009793 0.000016972 -0.000005855 17 1 -0.000000792 -0.000000168 -0.000001096 18 1 -0.000000243 -0.000002115 -0.000000456 19 1 -0.000003659 0.000000112 0.000002257 20 1 -0.000001764 0.000005054 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.053467761 RMS 0.011625865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062082161 RMS 0.006943429 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 8 out of 21 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= -2.61D-07 DEPred=-2.75D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 7.36D-03 DXMaxT set to 4.19D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00331 0.00388 0.00404 0.00908 0.01533 Eigenvalues --- 0.01925 0.02095 0.02564 0.02821 0.05043 Eigenvalues --- 0.05237 0.06890 0.06960 0.06980 0.07012 Eigenvalues --- 0.10001 0.11973 0.14257 0.14559 0.14779 Eigenvalues --- 0.15411 0.15621 0.15952 0.16019 0.16096 Eigenvalues --- 0.16206 0.16364 0.16630 0.18995 0.21333 Eigenvalues --- 0.22010 0.28456 0.29276 0.29491 0.30825 Eigenvalues --- 0.31655 0.33093 0.33335 0.34019 0.34044 Eigenvalues --- 0.34071 0.34224 0.34342 0.34467 0.34854 Eigenvalues --- 0.35017 0.35074 0.35138 0.36757 0.51899 Eigenvalues --- 0.58106 0.75791 1.305621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.96717736D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05331 -0.04235 -0.01096 Iteration 1 RMS(Cart)= 0.00033414 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82644 0.00057 -0.00001 0.00007 0.00006 2.82651 R2 3.59237 -0.06208 -0.00000 0.00000 -0.00000 3.59237 R3 2.88587 -0.00001 -0.00000 -0.00006 -0.00006 2.88582 R4 2.07161 0.00000 -0.00000 0.00002 0.00001 2.07163 R5 2.53917 -0.00085 -0.00000 0.00004 0.00004 2.53921 R6 2.06297 -0.00001 0.00001 -0.00002 -0.00002 2.06295 R7 2.76553 -0.00153 0.00000 0.00002 0.00003 2.76556 R8 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R9 2.53919 -0.00088 -0.00000 0.00004 0.00004 2.53923 R10 2.05671 -0.00000 0.00000 -0.00001 -0.00001 2.05670 R11 2.82642 0.00054 -0.00000 0.00004 0.00004 2.82646 R12 2.06297 -0.00000 0.00000 -0.00002 -0.00002 2.06295 R13 2.07161 0.00001 -0.00000 0.00002 0.00002 2.07163 R14 2.88586 -0.00002 -0.00000 -0.00006 -0.00006 2.88580 R15 2.07200 0.00000 -0.00000 0.00001 0.00001 2.07201 R16 2.07016 0.00000 0.00000 0.00001 0.00001 2.07017 R17 2.07686 0.00000 0.00000 0.00001 0.00001 2.07687 R18 2.07202 0.00000 -0.00000 0.00000 0.00000 2.07202 R19 2.07016 0.00000 0.00000 0.00001 0.00001 2.07017 R20 2.07686 0.00000 0.00000 0.00001 0.00001 2.07687 A1 1.97245 0.00001 -0.00000 0.00005 0.00005 1.97250 A2 1.93961 -0.00001 -0.00000 -0.00006 -0.00006 1.93955 A3 1.92740 -0.00000 -0.00000 -0.00002 -0.00002 1.92738 A4 2.16624 -0.00267 0.00002 -0.00002 0.00000 2.16625 A5 2.03547 0.00135 -0.00001 0.00002 0.00001 2.03547 A6 2.07998 0.00133 -0.00001 0.00000 -0.00001 2.07997 A7 2.16130 -0.00484 -0.00001 0.00004 0.00004 2.16134 A8 2.08029 0.00242 -0.00002 -0.00002 -0.00004 2.08025 A9 2.04156 0.00242 0.00002 -0.00002 0.00000 2.04157 A10 2.16133 -0.00487 -0.00001 0.00003 0.00003 2.16135 A11 2.04155 0.00243 0.00002 -0.00002 -0.00000 2.04155 A12 2.08028 0.00244 -0.00001 -0.00001 -0.00002 2.08025 A13 2.16636 -0.00275 0.00002 -0.00007 -0.00005 2.16631 A14 2.07989 0.00137 -0.00001 0.00005 0.00004 2.07993 A15 2.03543 0.00139 -0.00001 0.00003 0.00002 2.03545 A16 1.93954 -0.00000 -0.00001 -0.00003 -0.00004 1.93950 A17 1.97250 0.00001 -0.00000 0.00004 0.00004 1.97253 A18 1.92738 0.00000 -0.00001 0.00004 0.00003 1.92741 A19 1.93903 -0.00000 0.00001 -0.00002 -0.00001 1.93902 A20 1.93465 0.00000 0.00001 0.00002 0.00003 1.93468 A21 1.93962 0.00000 -0.00000 0.00003 0.00003 1.93965 A22 1.89146 -0.00000 -0.00000 -0.00001 -0.00002 1.89144 A23 1.88073 -0.00000 -0.00001 -0.00001 -0.00002 1.88071 A24 1.87600 -0.00000 -0.00001 -0.00001 -0.00002 1.87598 A25 1.93905 0.00000 0.00000 -0.00000 0.00000 1.93905 A26 1.93475 0.00000 0.00001 0.00001 0.00002 1.93477 A27 1.93962 0.00000 -0.00000 0.00001 0.00001 1.93963 A28 1.89145 -0.00000 -0.00000 -0.00001 -0.00002 1.89143 A29 1.88067 -0.00000 -0.00000 -0.00000 -0.00000 1.88066 A30 1.87594 -0.00000 -0.00001 -0.00001 -0.00001 1.87593 D1 1.81892 0.00012 0.00011 0.00024 0.00036 1.81928 D2 -1.26317 -0.00011 0.00009 0.00027 0.00036 -1.26281 D3 -2.28601 0.00012 0.00011 0.00021 0.00032 -2.28569 D4 0.91509 -0.00012 0.00008 0.00024 0.00032 0.91541 D5 3.11955 -0.00000 0.00003 -0.00017 -0.00013 3.11942 D6 -1.05939 -0.00000 0.00004 -0.00018 -0.00014 -1.05953 D7 1.02568 -0.00000 0.00004 -0.00017 -0.00013 1.02554 D8 0.93468 0.00000 0.00004 -0.00011 -0.00007 0.93461 D9 3.03892 0.00000 0.00005 -0.00013 -0.00008 3.03884 D10 -1.15920 0.00000 0.00004 -0.00012 -0.00008 -1.15927 D11 0.04246 -0.00029 -0.00006 0.00001 -0.00005 0.04241 D12 -3.09017 -0.00048 -0.00001 -0.00009 -0.00010 -3.09027 D13 3.12312 -0.00005 -0.00003 -0.00002 -0.00005 3.12307 D14 -0.00951 -0.00025 0.00002 -0.00011 -0.00010 -0.00961 D15 0.15130 -0.00067 -0.00002 -0.00009 -0.00011 0.15119 D16 -2.99943 -0.00047 -0.00000 -0.00003 -0.00003 -2.99946 D17 -2.99907 -0.00048 -0.00006 0.00000 -0.00006 -2.99913 D18 0.13338 -0.00028 -0.00005 0.00006 0.00002 0.13340 D19 0.04201 -0.00029 0.00004 -0.00010 -0.00005 0.04196 D20 3.12252 -0.00005 0.00002 0.00015 0.00017 3.12269 D21 -3.09025 -0.00048 0.00003 -0.00016 -0.00014 -3.09038 D22 -0.00973 -0.00024 -0.00000 0.00009 0.00009 -0.00965 D23 -2.28561 0.00013 -0.00005 0.00043 0.00038 -2.28524 D24 1.81935 0.00012 -0.00003 0.00037 0.00034 1.81969 D25 0.91564 -0.00011 -0.00003 0.00019 0.00016 0.91580 D26 -1.26258 -0.00012 -0.00000 0.00012 0.00012 -1.26246 D27 3.11893 0.00000 0.00000 0.00003 0.00004 3.11896 D28 -1.06009 0.00000 0.00001 0.00002 0.00003 -1.06006 D29 1.02499 0.00000 0.00000 0.00004 0.00004 1.02503 D30 0.93412 -0.00000 0.00003 0.00001 0.00003 0.93415 D31 3.03829 -0.00000 0.00003 -0.00001 0.00003 3.03832 D32 -1.15982 -0.00000 0.00003 0.00002 0.00004 -1.15978 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.040986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4957 -DE/DX = 0.0006 ! ! R2 R(1,6) 1.901 -DE/DX = -0.0621 ! ! R3 R(1,16) 1.5271 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3437 -DE/DX = -0.0008 ! ! R6 R(2,15) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4635 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3437 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4957 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5271 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0965 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R17 R(8,11) 1.099 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0965 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.013 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.1313 -DE/DX = 0.0 ! ! A3 A(16,1,20) 110.4319 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1165 -DE/DX = -0.0027 ! ! A5 A(1,2,15) 116.6236 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 119.1738 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 123.8333 -DE/DX = -0.0048 ! ! A8 A(2,3,14) 119.1918 -DE/DX = 0.0024 ! ! A9 A(4,3,14) 116.973 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 123.8349 -DE/DX = -0.0049 ! ! A11 A(3,4,13) 116.972 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 119.1911 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 124.1231 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 119.169 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.6215 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 111.1275 -DE/DX = 0.0 ! ! A17 A(5,6,8) 113.0158 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.4309 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.0981 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.8475 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.132 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.3727 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.7578 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.4869 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.0995 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.8531 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.132 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.3721 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.7544 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.4836 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 104.2165 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -72.3741 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -130.9787 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 52.4307 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) 178.7373 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.6987 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 58.767 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 53.5533 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 174.1173 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -66.417 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 2.4326 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) -177.0539 -DE/DX = -0.0005 ! ! D13 D(15,2,3,4) 178.9417 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -0.5447 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 8.669 -DE/DX = -0.0007 ! ! D16 D(2,3,4,13) -171.8549 -DE/DX = -0.0005 ! ! D17 D(14,3,4,5) -171.834 -DE/DX = -0.0005 ! ! D18 D(14,3,4,13) 7.6421 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) 2.4072 -DE/DX = -0.0003 ! ! D20 D(3,4,5,12) 178.9075 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -177.058 -DE/DX = -0.0005 ! ! D22 D(13,4,5,12) -0.5577 -DE/DX = -0.0002 ! ! D23 D(4,5,6,7) -130.956 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 104.2414 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 52.4622 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -72.3405 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) 178.7014 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -60.7386 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 58.7276 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 53.5212 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 174.0812 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -66.4527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02145092 RMS(Int)= 0.00165159 Iteration 2 RMS(Cart)= 0.00010752 RMS(Int)= 0.00165053 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00165053 Iteration 1 RMS(Cart)= 0.00053601 RMS(Int)= 0.00004122 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00004172 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00004175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318492 -0.029603 -0.134621 2 6 0 -0.001292 0.603318 1.182471 3 6 0 1.122869 0.373929 1.883240 4 6 0 2.216084 -0.488595 1.429024 5 6 0 2.301464 -1.015900 0.195277 6 6 0 1.321158 -0.755516 -0.903387 7 1 0 0.994856 -1.691419 -1.371780 8 6 0 1.850595 0.212671 -1.959010 9 1 0 1.117003 0.363127 -2.759902 10 1 0 2.080718 1.186921 -1.514074 11 1 0 2.774251 -0.167395 -2.417575 12 1 0 3.164585 -1.634289 -0.058395 13 1 0 3.005781 -0.698470 2.147954 14 1 0 1.242411 0.844778 2.857171 15 1 0 -0.770499 1.248884 1.610605 16 6 0 -1.357043 -1.143990 -0.026858 17 1 0 -1.582307 -1.570190 -1.011666 18 1 0 -0.999048 -1.949091 0.624093 19 1 0 -2.298107 -0.768752 0.399134 20 1 0 -0.637289 0.721064 -0.867185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495305 0.000000 3 C 2.512394 1.344409 0.000000 4 C 3.013260 2.483912 1.464711 0.000000 5 C 2.818826 2.983137 2.483935 1.344422 0.000000 6 C 1.951000 2.818884 3.013346 2.512424 1.495279 7 H 2.452973 3.575238 3.857099 3.283700 2.149236 8 C 2.844649 3.667560 3.913883 3.479099 2.520639 9 H 3.017777 4.104946 4.643159 4.413673 3.469545 10 H 3.023082 3.456402 3.622178 3.389322 2.796968 11 H 3.846546 4.610637 4.638654 3.900134 2.787559 12 H 3.835708 4.070554 3.459984 2.103493 1.091665 13 H 4.087581 3.416036 2.182996 1.088361 2.099946 14 H 3.485940 2.099933 1.088361 2.183009 3.416050 15 H 2.210125 1.091665 2.103502 3.459983 4.070547 16 C 1.527109 2.520639 3.478868 3.913614 3.667482 17 H 2.177119 3.469580 4.413396 4.642692 4.104586 18 H 2.173302 2.796800 3.388865 3.621883 3.456603 19 H 2.179475 2.787750 3.900176 4.638651 4.610715 20 H 1.096258 2.149290 3.283824 3.857148 3.575211 6 7 8 9 10 6 C 0.000000 7 H 1.096257 0.000000 8 C 1.527099 2.168568 0.000000 9 H 2.177083 2.482531 1.096459 0.000000 10 H 2.173231 3.079640 1.095485 1.777490 0.000000 11 H 2.179479 2.565654 1.099032 1.773446 1.769597 12 H 2.210085 2.536921 2.958069 3.934515 3.354549 13 H 3.485955 4.173523 4.362543 5.364841 4.221479 14 H 4.087656 4.937368 4.895411 5.639080 4.464034 15 H 3.835727 4.544940 4.548189 4.842371 4.230472 16 C 2.844640 2.764041 3.982799 3.982692 4.411707 17 H 3.017537 2.605024 3.982572 3.752375 4.612140 18 H 3.023437 2.832942 4.412041 4.612532 4.887872 19 H 3.846533 3.851111 4.871936 4.787863 5.163248 20 H 2.452981 2.956110 2.764076 2.605386 2.832499 11 12 13 14 15 11 H 0.000000 12 H 2.805329 0.000000 13 H 4.602141 2.401864 0.000000 14 H 5.585157 4.282646 2.448281 0.000000 15 H 5.549534 5.155884 4.282666 2.401882 0.000000 16 C 4.872048 4.548243 4.895154 4.362337 2.958236 17 H 4.787902 4.842089 5.638586 5.364607 3.934783 18 H 5.163717 4.230926 4.463727 4.220957 3.354471 19 H 5.833034 5.549729 5.585207 4.602249 2.805726 20 H 3.851191 4.544896 4.937418 4.173656 2.536884 16 17 18 19 20 16 C 0.000000 17 H 1.096466 0.000000 18 H 1.095485 1.777489 0.000000 19 H 1.099033 1.773423 1.769565 0.000000 20 H 2.168552 2.482696 3.079693 2.565430 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2814072 2.0937018 1.3951877 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.0557732920 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000901 0.000161 -0.002259 Rot= 1.000000 0.000090 0.000026 0.000160 Ang= 0.02 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) = -312.013099066 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052933243 -0.024204288 -0.024220571 2 6 0.001249763 -0.000800369 -0.000417307 3 6 0.000031187 -0.000292295 -0.000550246 4 6 -0.000497701 0.000157199 -0.000333757 5 6 -0.001141245 0.000824289 0.000622544 6 6 -0.052533290 0.024321528 0.024957894 7 1 -0.001574921 0.000437484 0.000659495 8 6 -0.001358092 0.000391859 0.000580600 9 1 0.000055329 0.000028966 0.000000301 10 1 0.000073171 -0.000052268 -0.000071003 11 1 0.000115585 -0.000201275 0.000023279 12 1 0.000159089 -0.000099926 -0.000042371 13 1 0.000003309 0.000019896 0.000084308 14 1 0.000071050 -0.000001362 0.000052535 15 1 -0.000136545 0.000103037 0.000086923 16 6 0.001280199 -0.000409224 -0.000715176 17 1 -0.000027427 -0.000016735 0.000053330 18 1 -0.000108615 0.000042240 0.000008679 19 1 -0.000071627 0.000214928 0.000060129 20 1 0.001477536 -0.000463684 -0.000839585 ------------------------------------------------------------------- Cartesian Forces: Max 0.052933243 RMS 0.011521868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065643782 RMS 0.007355254 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00331 0.00388 0.00404 0.00908 0.01533 Eigenvalues --- 0.01925 0.02095 0.02564 0.02822 0.05043 Eigenvalues --- 0.05238 0.06890 0.06960 0.06980 0.07012 Eigenvalues --- 0.10001 0.11973 0.14257 0.14559 0.14779 Eigenvalues --- 0.15411 0.15621 0.15952 0.16019 0.16096 Eigenvalues --- 0.16206 0.16364 0.16630 0.18995 0.21331 Eigenvalues --- 0.22010 0.28456 0.29276 0.29491 0.30828 Eigenvalues --- 0.31655 0.33093 0.33335 0.34019 0.34044 Eigenvalues --- 0.34071 0.34224 0.34342 0.34468 0.34854 Eigenvalues --- 0.35017 0.35074 0.35138 0.36757 0.51899 Eigenvalues --- 0.58106 0.75795 1.305621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04897128D-04 EMin= 3.31418952D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02756587 RMS(Int)= 0.00022166 Iteration 2 RMS(Cart)= 0.00031871 RMS(Int)= 0.00002744 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002744 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82572 -0.00008 0.00000 -0.00363 -0.00363 2.82209 R2 3.68686 -0.06564 0.00000 0.00000 0.00000 3.68686 R3 2.88582 -0.00065 0.00000 -0.00383 -0.00383 2.88199 R4 2.07163 -0.00019 0.00000 -0.00057 -0.00057 2.07106 R5 2.54056 -0.00132 0.00000 -0.00112 -0.00112 2.53944 R6 2.06295 0.00019 0.00000 0.00097 0.00097 2.06391 R7 2.76790 -0.00216 0.00000 -0.00270 -0.00272 2.76519 R8 2.05670 0.00005 0.00000 0.00015 0.00015 2.05685 R9 2.54059 -0.00134 0.00000 -0.00107 -0.00107 2.53952 R10 2.05670 0.00005 0.00000 0.00015 0.00015 2.05685 R11 2.82567 -0.00009 0.00000 -0.00351 -0.00351 2.82216 R12 2.06295 0.00019 0.00000 0.00098 0.00098 2.06393 R13 2.07163 -0.00019 0.00000 -0.00057 -0.00057 2.07106 R14 2.88580 -0.00065 0.00000 -0.00387 -0.00387 2.88193 R15 2.07201 -0.00003 0.00000 -0.00023 -0.00023 2.07178 R16 2.07017 -0.00006 0.00000 -0.00010 -0.00010 2.07007 R17 2.07687 0.00016 0.00000 0.00088 0.00088 2.07775 R18 2.07202 -0.00004 0.00000 -0.00021 -0.00021 2.07181 R19 2.07017 -0.00006 0.00000 -0.00010 -0.00010 2.07007 R20 2.07687 0.00016 0.00000 0.00088 0.00088 2.07775 A1 1.97250 0.00124 0.00000 0.00819 0.00812 1.98061 A2 1.93955 0.00012 0.00000 0.00546 0.00535 1.94490 A3 1.92738 0.00014 0.00000 0.00619 0.00610 1.93348 A4 2.17036 -0.00302 0.00000 0.00190 0.00187 2.17223 A5 2.03340 0.00151 0.00000 -0.00026 -0.00025 2.03314 A6 2.07791 0.00152 0.00000 -0.00137 -0.00136 2.07655 A7 2.16872 -0.00508 0.00000 0.00068 0.00063 2.16935 A8 2.07655 0.00261 0.00000 -0.00008 -0.00006 2.07649 A9 2.03788 0.00247 0.00000 -0.00059 -0.00057 2.03731 A10 2.16874 -0.00510 0.00000 0.00077 0.00072 2.16946 A11 2.03786 0.00248 0.00000 -0.00060 -0.00057 2.03728 A12 2.07655 0.00262 0.00000 -0.00017 -0.00014 2.07641 A13 2.17042 -0.00305 0.00000 0.00227 0.00224 2.17267 A14 2.07788 0.00154 0.00000 -0.00157 -0.00157 2.07631 A15 2.03337 0.00152 0.00000 -0.00044 -0.00043 2.03294 A16 1.93950 0.00012 0.00000 0.00544 0.00534 1.94484 A17 1.97253 0.00124 0.00000 0.00824 0.00817 1.98070 A18 1.92741 0.00015 0.00000 0.00614 0.00605 1.93346 A19 1.93902 0.00012 0.00000 0.00050 0.00050 1.93953 A20 1.93468 0.00014 0.00000 0.00103 0.00103 1.93571 A21 1.93965 -0.00031 0.00000 -0.00036 -0.00036 1.93929 A22 1.89144 -0.00003 0.00000 0.00028 0.00028 1.89172 A23 1.88071 0.00005 0.00000 -0.00067 -0.00067 1.88004 A24 1.87598 0.00003 0.00000 -0.00085 -0.00085 1.87513 A25 1.93905 0.00012 0.00000 0.00053 0.00053 1.93959 A26 1.93477 0.00014 0.00000 0.00102 0.00102 1.93579 A27 1.93963 -0.00031 0.00000 -0.00034 -0.00034 1.93930 A28 1.89143 -0.00003 0.00000 0.00027 0.00027 1.89171 A29 1.88066 0.00006 0.00000 -0.00070 -0.00070 1.87997 A30 1.87593 0.00003 0.00000 -0.00087 -0.00087 1.87507 D1 1.81910 -0.00019 0.00000 0.02055 0.02053 1.83963 D2 -1.26263 -0.00035 0.00000 0.01536 0.01534 -1.24730 D3 -2.28587 0.00105 0.00000 0.03934 0.03936 -2.24651 D4 0.91558 0.00089 0.00000 0.03415 0.03416 0.94975 D5 3.11942 0.00057 0.00000 0.00872 0.00874 3.12816 D6 -1.05953 0.00070 0.00000 0.01011 0.01013 -1.04941 D7 1.02554 0.00063 0.00000 0.00947 0.00949 1.03503 D8 0.93461 -0.00064 0.00000 -0.00953 -0.00955 0.92506 D9 3.03884 -0.00051 0.00000 -0.00814 -0.00816 3.03068 D10 -1.15927 -0.00058 0.00000 -0.00878 -0.00880 -1.16807 D11 0.04284 0.00015 0.00000 -0.00294 -0.00294 0.03989 D12 -3.08955 -0.00003 0.00000 -0.00400 -0.00400 -3.09355 D13 3.12315 0.00031 0.00000 0.00241 0.00241 3.12556 D14 -0.00924 0.00013 0.00000 0.00136 0.00135 -0.00789 D15 0.15219 -0.00022 0.00000 -0.00989 -0.00989 0.14229 D16 -2.99875 -0.00004 0.00000 -0.00905 -0.00906 -3.00781 D17 -2.99842 -0.00004 0.00000 -0.00885 -0.00886 -3.00728 D18 0.13382 0.00014 0.00000 -0.00801 -0.00802 0.12581 D19 0.04239 0.00015 0.00000 -0.00337 -0.00337 0.03902 D20 3.12277 0.00030 0.00000 0.00175 0.00175 3.12452 D21 -3.08966 -0.00003 0.00000 -0.00422 -0.00422 -3.09389 D22 -0.00928 0.00013 0.00000 0.00090 0.00090 -0.00838 D23 -2.28541 0.00105 0.00000 0.03988 0.03990 -2.24551 D24 1.81952 -0.00020 0.00000 0.02113 0.02112 1.84064 D25 0.91597 0.00089 0.00000 0.03491 0.03493 0.95090 D26 -1.26229 -0.00035 0.00000 0.01617 0.01615 -1.24613 D27 3.11896 0.00057 0.00000 0.00879 0.00881 3.12777 D28 -1.06006 0.00070 0.00000 0.01017 0.01019 -1.04987 D29 1.02503 0.00063 0.00000 0.00954 0.00956 1.03459 D30 0.93415 -0.00064 0.00000 -0.00943 -0.00945 0.92470 D31 3.03832 -0.00051 0.00000 -0.00805 -0.00807 3.03025 D32 -1.15978 -0.00058 0.00000 -0.00868 -0.00870 -1.16848 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.069961 0.001800 NO RMS Displacement 0.027554 0.001200 NO Predicted change in Energy=-1.042364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311609 -0.025117 -0.124102 2 6 0 -0.001306 0.591711 1.200070 3 6 0 1.124426 0.366725 1.898602 4 6 0 2.226344 -0.478076 1.436804 5 6 0 2.313996 -1.000331 0.201689 6 6 0 1.326289 -0.756340 -0.891569 7 1 0 0.981307 -1.696516 -1.336739 8 6 0 1.834083 0.197550 -1.967680 9 1 0 1.085621 0.337999 -2.756373 10 1 0 2.073634 1.177273 -1.540207 11 1 0 2.749002 -0.188651 -2.439562 12 1 0 3.185001 -1.607054 -0.055418 13 1 0 3.021701 -0.679516 2.152014 14 1 0 1.238895 0.828975 2.877338 15 1 0 -0.776085 1.226662 1.635276 16 6 0 -1.356334 -1.133575 -0.048248 17 1 0 -1.564388 -1.549203 -1.041204 18 1 0 -1.017051 -1.946780 0.602564 19 1 0 -2.304307 -0.756944 0.362112 20 1 0 -0.601523 0.732689 -0.860853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493385 0.000000 3 C 2.511388 1.343815 0.000000 4 C 3.013769 2.482521 1.463274 0.000000 5 C 2.819749 2.981943 2.482627 1.343854 0.000000 6 C 1.951000 2.820408 3.014478 2.511742 1.493422 7 H 2.436328 3.554843 3.839906 3.275248 2.151160 8 C 2.837668 3.682209 3.934511 3.492972 2.524163 9 H 3.002159 4.110867 4.655226 4.421534 3.471334 10 H 3.023323 3.486743 3.658332 3.409706 2.798916 11 H 3.841281 4.628183 4.665550 3.922136 2.797188 12 H 3.838427 4.069812 3.458319 2.102461 1.092185 13 H 4.088997 3.414789 2.181397 1.088438 2.099414 14 H 3.484563 2.099433 1.088440 2.181416 3.414865 15 H 2.208642 1.092176 2.102563 3.458338 4.069799 16 C 1.525084 2.524086 3.492177 3.933274 3.681242 17 H 2.175630 3.471318 4.420742 4.653761 4.109490 18 H 2.172206 2.798694 3.408511 3.656865 3.486021 19 H 2.177802 2.797295 3.921689 4.664712 4.627494 20 H 1.095958 2.151172 3.275275 3.839533 3.554237 6 7 8 9 10 6 C 0.000000 7 H 1.095956 0.000000 8 C 1.525050 2.170898 0.000000 9 H 2.175544 2.483041 1.096338 0.000000 10 H 2.172122 3.081110 1.095434 1.777529 0.000000 11 H 2.177767 2.571890 1.099500 1.773292 1.769381 12 H 2.208546 2.550696 2.956065 3.935198 3.345476 13 H 3.484785 4.167601 4.376250 5.373640 4.240165 14 H 4.089685 4.919644 4.922109 5.657142 4.509192 15 H 3.838908 4.523966 4.566546 4.852036 4.266970 16 C 2.837245 2.727943 3.954096 3.932253 4.396662 17 H 3.001172 2.567023 3.931808 3.677755 4.573607 18 H 3.023379 2.795883 4.396962 4.574265 4.889122 19 H 3.840956 3.816301 4.844096 4.734497 5.150377 20 H 2.436105 2.938172 2.728300 2.568118 2.795647 11 12 13 14 15 11 H 0.000000 12 H 2.808221 0.000000 13 H 4.625785 2.399949 0.000000 14 H 5.620090 4.280494 2.445411 0.000000 15 H 5.570786 5.155443 4.280620 2.400212 0.000000 16 C 4.844073 4.565956 4.920825 4.375600 2.956630 17 H 4.734115 4.850961 5.655547 5.372997 3.935784 18 H 5.150602 4.266801 4.507580 4.238951 3.345937 19 H 5.805882 5.570415 5.619262 4.625558 2.809111 20 H 3.816701 4.523371 4.919293 4.167792 2.550519 16 17 18 19 20 16 C 0.000000 17 H 1.096355 0.000000 18 H 1.095433 1.777532 0.000000 19 H 1.099500 1.773260 1.769338 0.000000 20 H 2.170946 2.483277 3.081202 2.571794 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701198 2.1105754 1.3872284 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.1024325633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.002824 -0.000044 0.006596 Rot= 1.000000 -0.000195 -0.000054 -0.000349 Ang= -0.05 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 Symmetry not 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) = -312.013209337 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054563017 -0.024273061 -0.025709020 2 6 0.000003162 0.000028205 0.000045758 3 6 0.000036539 -0.000023776 0.000019073 4 6 -0.000018773 0.000024133 0.000006360 5 6 0.000090886 -0.000040894 0.000002375 6 6 -0.054608771 0.024277967 0.025656516 7 1 -0.000087247 0.000017042 0.000046922 8 6 -0.000115067 0.000070380 0.000026859 9 1 -0.000007493 0.000012154 -0.000009041 10 1 0.000006210 0.000003698 -0.000005759 11 1 -0.000010845 -0.000012207 0.000009330 12 1 0.000002722 0.000007699 0.000006406 13 1 0.000008427 -0.000006119 -0.000004050 14 1 -0.000003225 0.000009777 0.000000752 15 1 -0.000000629 -0.000022783 0.000008975 16 6 0.000072252 -0.000062409 -0.000068278 17 1 0.000002456 -0.000006363 -0.000001782 18 1 -0.000002681 -0.000002813 0.000003595 19 1 0.000010137 0.000013132 -0.000003160 20 1 0.000058923 -0.000013763 -0.000031832 ------------------------------------------------------------------- Cartesian Forces: Max 0.054608771 RMS 0.011872319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063633799 RMS 0.007116559 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-04 DEPred=-1.04D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 7.0438D-01 2.7885D-01 Trust test= 1.06D+00 RLast= 9.29D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00388 0.00403 0.00907 0.01533 Eigenvalues --- 0.01925 0.02094 0.02563 0.02823 0.04984 Eigenvalues --- 0.05031 0.06880 0.06958 0.06976 0.07007 Eigenvalues --- 0.10052 0.12079 0.14286 0.14549 0.14799 Eigenvalues --- 0.15414 0.15625 0.15954 0.16020 0.16096 Eigenvalues --- 0.16207 0.16376 0.16631 0.19026 0.21201 Eigenvalues --- 0.21988 0.28428 0.29272 0.29491 0.30893 Eigenvalues --- 0.31668 0.33094 0.33340 0.34018 0.34044 Eigenvalues --- 0.34072 0.34226 0.34342 0.34469 0.34856 Eigenvalues --- 0.35019 0.35074 0.35140 0.36762 0.51895 Eigenvalues --- 0.58105 0.76530 1.305401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83063023D-06 EMin= 3.25643553D-03 Quartic linear search produced a step of 0.08161. Iteration 1 RMS(Cart)= 0.00814875 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82209 0.00063 -0.00030 0.00035 0.00005 2.82214 R2 3.68686 -0.06363 0.00000 0.00000 0.00000 3.68686 R3 2.88199 -0.00002 -0.00031 0.00017 -0.00015 2.88184 R4 2.07106 -0.00000 -0.00005 0.00008 0.00003 2.07109 R5 2.53944 -0.00078 -0.00009 0.00013 0.00003 2.53947 R6 2.06391 -0.00001 0.00008 -0.00005 0.00002 2.06394 R7 2.76519 -0.00150 -0.00022 0.00015 -0.00008 2.76511 R8 2.05685 0.00000 0.00001 0.00000 0.00001 2.05687 R9 2.53952 -0.00092 -0.00009 0.00005 -0.00004 2.53948 R10 2.05685 0.00000 0.00001 0.00001 0.00002 2.05687 R11 2.82216 0.00050 -0.00029 0.00021 -0.00008 2.82208 R12 2.06393 -0.00000 0.00008 -0.00007 0.00001 2.06394 R13 2.07106 -0.00001 -0.00005 0.00008 0.00003 2.07109 R14 2.88193 -0.00001 -0.00032 0.00026 -0.00006 2.88187 R15 2.07178 0.00001 -0.00002 0.00005 0.00003 2.07181 R16 2.07007 0.00000 -0.00001 0.00003 0.00002 2.07009 R17 2.07775 -0.00001 0.00007 -0.00003 0.00004 2.07780 R18 2.07181 0.00000 -0.00002 0.00001 -0.00000 2.07181 R19 2.07007 0.00000 -0.00001 0.00003 0.00003 2.07009 R20 2.07775 -0.00001 0.00007 -0.00003 0.00004 2.07780 A1 1.98061 0.00018 0.00066 0.00011 0.00076 1.98138 A2 1.94490 -0.00004 0.00044 -0.00038 0.00004 1.94495 A3 1.93348 -0.00001 0.00050 -0.00039 0.00010 1.93359 A4 2.17223 -0.00268 0.00015 0.00050 0.00065 2.17288 A5 2.03314 0.00136 -0.00002 -0.00027 -0.00029 2.03285 A6 2.07655 0.00133 -0.00011 -0.00021 -0.00032 2.07623 A7 2.16935 -0.00484 0.00005 0.00039 0.00043 2.16978 A8 2.07649 0.00242 -0.00000 -0.00037 -0.00037 2.07613 A9 2.03731 0.00242 -0.00005 -0.00002 -0.00006 2.03725 A10 2.16946 -0.00496 0.00006 0.00025 0.00030 2.16976 A11 2.03728 0.00249 -0.00005 0.00000 -0.00004 2.03725 A12 2.07641 0.00248 -0.00001 -0.00026 -0.00026 2.07615 A13 2.17267 -0.00296 0.00018 0.00001 0.00019 2.17286 A14 2.07631 0.00146 -0.00013 0.00006 -0.00007 2.07624 A15 2.03294 0.00150 -0.00004 -0.00003 -0.00007 2.03287 A16 1.94484 -0.00005 0.00044 -0.00045 -0.00002 1.94482 A17 1.98070 0.00020 0.00067 0.00006 0.00072 1.98143 A18 1.93346 0.00001 0.00049 -0.00028 0.00020 1.93366 A19 1.93953 0.00001 0.00004 -0.00002 0.00002 1.93955 A20 1.93571 0.00002 0.00008 0.00002 0.00011 1.93582 A21 1.93929 -0.00003 -0.00003 0.00018 0.00015 1.93944 A22 1.89172 -0.00001 0.00002 -0.00013 -0.00011 1.89161 A23 1.88004 0.00001 -0.00005 -0.00006 -0.00011 1.87993 A24 1.87513 0.00000 -0.00007 -0.00001 -0.00008 1.87505 A25 1.93959 0.00001 0.00004 -0.00011 -0.00006 1.93952 A26 1.93579 0.00001 0.00008 0.00003 0.00011 1.93590 A27 1.93930 -0.00003 -0.00003 0.00013 0.00010 1.93940 A28 1.89171 -0.00000 0.00002 -0.00009 -0.00007 1.89164 A29 1.87997 0.00001 -0.00006 0.00000 -0.00005 1.87991 A30 1.87507 0.00001 -0.00007 0.00003 -0.00004 1.87503 D1 1.83963 0.00008 0.00168 0.00565 0.00732 1.84696 D2 -1.24730 -0.00022 0.00125 0.00533 0.00658 -1.24072 D3 -2.24651 0.00018 0.00321 0.00490 0.00811 -2.23840 D4 0.94975 -0.00012 0.00279 0.00458 0.00736 0.95711 D5 3.12816 0.00004 0.00071 0.00142 0.00213 3.13029 D6 -1.04941 0.00005 0.00083 0.00126 0.00208 -1.04732 D7 1.03503 0.00004 0.00077 0.00140 0.00218 1.03720 D8 0.92506 -0.00004 -0.00078 0.00217 0.00139 0.92645 D9 3.03068 -0.00003 -0.00067 0.00200 0.00134 3.03202 D10 -1.16807 -0.00004 -0.00072 0.00215 0.00143 -1.16664 D11 0.03989 -0.00041 -0.00024 -0.00070 -0.00094 0.03895 D12 -3.09355 -0.00064 -0.00033 -0.00084 -0.00117 -3.09472 D13 3.12556 -0.00011 0.00020 -0.00037 -0.00018 3.12538 D14 -0.00789 -0.00033 0.00011 -0.00051 -0.00040 -0.00829 D15 0.14229 -0.00082 -0.00081 -0.00326 -0.00407 0.13822 D16 -3.00781 -0.00060 -0.00074 -0.00318 -0.00392 -3.01173 D17 -3.00728 -0.00060 -0.00072 -0.00313 -0.00385 -3.01113 D18 0.12581 -0.00038 -0.00065 -0.00305 -0.00370 0.12210 D19 0.03902 -0.00041 -0.00028 -0.00052 -0.00080 0.03822 D20 3.12452 -0.00009 0.00014 0.00024 0.00038 3.12490 D21 -3.09389 -0.00063 -0.00034 -0.00060 -0.00095 -3.09484 D22 -0.00838 -0.00032 0.00007 0.00016 0.00023 -0.00815 D23 -2.24551 0.00021 0.00326 0.00476 0.00802 -2.23750 D24 1.84064 0.00008 0.00172 0.00546 0.00719 1.84782 D25 0.95090 -0.00011 0.00285 0.00402 0.00687 0.95777 D26 -1.24613 -0.00024 0.00132 0.00472 0.00604 -1.24010 D27 3.12777 0.00005 0.00072 0.00104 0.00176 3.12953 D28 -1.04987 0.00006 0.00083 0.00088 0.00171 -1.04816 D29 1.03459 0.00006 0.00078 0.00100 0.00178 1.03638 D30 0.92470 -0.00005 -0.00077 0.00182 0.00105 0.92575 D31 3.03025 -0.00004 -0.00066 0.00166 0.00100 3.03125 D32 -1.16848 -0.00004 -0.00071 0.00179 0.00108 -1.16740 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.018123 0.001800 NO RMS Displacement 0.008149 0.001200 NO Predicted change in Energy=-1.825597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309923 -0.023551 -0.121951 2 6 0 -0.001778 0.587802 1.205293 3 6 0 1.124681 0.364212 1.903135 4 6 0 2.230080 -0.474515 1.438720 5 6 0 2.318524 -0.995588 0.203184 6 6 0 1.327480 -0.757139 -0.888217 7 1 0 0.981347 -1.699573 -1.327726 8 6 0 1.830407 0.192352 -1.970444 9 1 0 1.078369 0.329702 -2.756298 10 1 0 2.071954 1.173833 -1.548127 11 1 0 2.743149 -0.195708 -2.445061 12 1 0 3.192165 -1.597855 -0.055470 13 1 0 3.027698 -0.672443 2.152410 14 1 0 1.237006 0.823334 2.883598 15 1 0 -0.778856 1.218059 1.643246 16 6 0 -1.357595 -1.129637 -0.054134 17 1 0 -1.561721 -1.542122 -1.049211 18 1 0 -1.023532 -1.945449 0.596140 19 1 0 -2.306747 -0.751891 0.352522 20 1 0 -0.595012 0.737660 -0.857097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493413 0.000000 3 C 2.511856 1.343832 0.000000 4 C 3.015075 2.482780 1.463234 0.000000 5 C 2.821223 2.982473 2.482771 1.343833 0.000000 6 C 1.951000 2.821095 3.014996 2.511811 1.493379 7 H 2.435225 3.551733 3.836433 3.273121 2.151121 8 C 2.836292 3.687626 3.941091 3.496691 2.524702 9 H 2.998654 4.114309 4.659790 4.423955 3.471730 10 H 3.023416 3.496444 3.669335 3.415159 2.798978 11 H 3.840277 4.633961 4.673302 3.927432 2.798806 12 H 3.840243 4.070367 3.458371 2.102404 1.092188 13 H 4.090659 3.415109 2.181345 1.088450 2.099246 14 H 3.484757 2.099231 1.088448 2.181349 3.415081 15 H 2.208487 1.092189 2.102391 3.458372 4.070354 16 C 1.525006 2.524677 3.496310 3.940712 3.687551 17 H 2.175516 3.471713 4.423484 4.659113 4.113817 18 H 2.172230 2.798644 3.414321 3.668729 3.496568 19 H 2.177823 2.799086 3.927440 4.673282 4.634093 20 H 1.095973 2.151240 3.273482 3.836833 3.552047 6 7 8 9 10 6 C 0.000000 7 H 1.095974 0.000000 8 C 1.525020 2.171030 0.000000 9 H 2.175548 2.483584 1.096354 0.000000 10 H 2.172183 3.081309 1.095446 1.777483 0.000000 11 H 2.177864 2.571769 1.099522 1.773251 1.769360 12 H 2.208466 2.552782 2.954040 3.934219 3.341430 13 H 3.484727 4.165801 4.379418 5.375834 4.244545 14 H 4.090559 4.915860 4.930719 5.663680 4.523293 15 H 3.840099 4.520793 4.573739 4.857412 4.279479 16 C 2.836208 2.723511 3.947563 3.919857 4.393154 17 H 2.998265 2.563114 3.919643 3.658954 4.563871 18 H 3.023681 2.789490 4.393462 4.564333 4.889768 19 H 3.840190 3.812204 4.837748 4.721611 5.147223 20 H 2.435440 2.940494 2.723887 2.563903 2.789351 11 12 13 14 15 11 H 0.000000 12 H 2.806738 0.000000 13 H 4.630873 2.399619 0.000000 14 H 5.630410 4.280529 2.445110 0.000000 15 H 5.578307 5.155969 4.280549 2.399580 0.000000 16 C 4.837857 4.573789 4.930381 4.379078 2.954270 17 H 4.721560 4.856959 5.662992 5.375430 3.934565 18 H 5.147658 4.279896 4.522718 4.243661 3.341269 19 H 5.799764 5.578543 5.630471 4.630969 2.807333 20 H 3.812627 4.521055 4.916253 4.166105 2.552703 16 17 18 19 20 16 C 0.000000 17 H 1.096352 0.000000 18 H 1.095447 1.777498 0.000000 19 H 1.099523 1.773241 1.769342 0.000000 20 H 2.170963 2.483716 3.081331 2.571377 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2671546 2.1139729 1.3839354 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.0442621045 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000874 0.000045 0.001638 Rot= 1.000000 -0.000031 -0.000008 -0.000059 Ang= -0.01 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) = -312.013211422 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054653960 -0.024389555 -0.025576934 2 6 -0.000044138 -0.000010290 0.000028543 3 6 -0.000002905 -0.000023631 0.000004277 4 6 0.000020446 0.000036913 0.000000447 5 6 0.000028801 0.000008640 -0.000007713 6 6 -0.054645724 0.024385623 0.025562375 7 1 0.000012969 -0.000003269 -0.000009635 8 6 -0.000011871 0.000022473 0.000001199 9 1 -0.000003514 -0.000003858 0.000003279 10 1 -0.000003798 -0.000000644 0.000000107 11 1 -0.000008349 -0.000005030 0.000010462 12 1 -0.000007250 -0.000007478 -0.000006289 13 1 -0.000007742 -0.000001835 0.000004087 14 1 0.000005284 -0.000004846 -0.000000239 15 1 0.000000643 0.000006952 -0.000008068 16 6 0.000005641 -0.000023858 0.000000732 17 1 -0.000002187 0.000002354 -0.000004100 18 1 0.000003451 0.000000995 -0.000005625 19 1 0.000009868 0.000004312 -0.000002169 20 1 -0.000003585 0.000006031 0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.054653960 RMS 0.011881598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063461547 RMS 0.007096723 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.09D-06 DEPred=-1.83D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 7.0438D-01 6.8107D-02 Trust test= 1.14D+00 RLast= 2.27D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00290 0.00388 0.00392 0.00913 0.01527 Eigenvalues --- 0.01923 0.02098 0.02561 0.02779 0.05022 Eigenvalues --- 0.05219 0.06891 0.06956 0.06974 0.07006 Eigenvalues --- 0.10061 0.12103 0.14298 0.14601 0.14810 Eigenvalues --- 0.15416 0.15630 0.15957 0.16020 0.16099 Eigenvalues --- 0.16209 0.16379 0.16644 0.19037 0.21234 Eigenvalues --- 0.22019 0.28478 0.29245 0.29504 0.30904 Eigenvalues --- 0.31651 0.33091 0.33340 0.34018 0.34044 Eigenvalues --- 0.34071 0.34227 0.34340 0.34468 0.34856 Eigenvalues --- 0.35019 0.35074 0.35140 0.36768 0.51937 Eigenvalues --- 0.58027 0.70356 1.322201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.81095061D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51857 -0.51857 Iteration 1 RMS(Cart)= 0.00491198 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82214 0.00052 0.00003 -0.00006 -0.00003 2.82211 R2 3.68686 -0.06346 0.00000 0.00000 -0.00000 3.68686 R3 2.88184 -0.00000 -0.00008 0.00008 -0.00000 2.88184 R4 2.07109 0.00000 0.00002 0.00004 0.00005 2.07114 R5 2.53947 -0.00090 0.00002 -0.00002 -0.00000 2.53947 R6 2.06394 0.00000 0.00001 0.00000 0.00001 2.06395 R7 2.76511 -0.00156 -0.00004 -0.00001 -0.00005 2.76506 R8 2.05687 -0.00000 0.00001 -0.00001 -0.00000 2.05687 R9 2.53948 -0.00088 -0.00002 0.00001 -0.00001 2.53947 R10 2.05687 -0.00000 0.00001 -0.00002 -0.00000 2.05687 R11 2.82208 0.00054 -0.00004 0.00003 -0.00001 2.82207 R12 2.06394 -0.00000 0.00000 0.00000 0.00001 2.06394 R13 2.07109 0.00000 0.00002 0.00003 0.00005 2.07114 R14 2.88187 -0.00001 -0.00003 -0.00000 -0.00003 2.88184 R15 2.07181 -0.00000 0.00002 -0.00001 0.00000 2.07181 R16 2.07009 -0.00000 0.00001 -0.00001 0.00000 2.07009 R17 2.07780 -0.00001 0.00002 -0.00003 -0.00001 2.07779 R18 2.07181 0.00000 -0.00000 0.00001 0.00001 2.07181 R19 2.07009 -0.00000 0.00001 -0.00002 -0.00000 2.07009 R20 2.07780 -0.00001 0.00002 -0.00003 -0.00000 2.07779 A1 1.98138 0.00004 0.00040 -0.00016 0.00024 1.98162 A2 1.94495 -0.00002 0.00002 -0.00033 -0.00031 1.94463 A3 1.93359 0.00000 0.00005 -0.00020 -0.00015 1.93344 A4 2.17288 -0.00279 0.00034 -0.00001 0.00032 2.17320 A5 2.03285 0.00140 -0.00015 -0.00010 -0.00025 2.03260 A6 2.07623 0.00139 -0.00017 0.00015 -0.00002 2.07621 A7 2.16978 -0.00493 0.00022 0.00002 0.00024 2.17002 A8 2.07613 0.00247 -0.00019 0.00006 -0.00013 2.07600 A9 2.03725 0.00245 -0.00003 -0.00008 -0.00011 2.03714 A10 2.16976 -0.00491 0.00016 0.00002 0.00018 2.16995 A11 2.03725 0.00245 -0.00002 -0.00009 -0.00011 2.03714 A12 2.07615 0.00247 -0.00014 0.00007 -0.00007 2.07608 A13 2.17286 -0.00274 0.00010 0.00015 0.00024 2.17310 A14 2.07624 0.00137 -0.00004 0.00008 0.00004 2.07629 A15 2.03287 0.00138 -0.00004 -0.00020 -0.00024 2.03263 A16 1.94482 -0.00002 -0.00001 -0.00019 -0.00020 1.94462 A17 1.98143 0.00004 0.00038 -0.00018 0.00020 1.98162 A18 1.93366 -0.00000 0.00010 -0.00029 -0.00018 1.93348 A19 1.93955 -0.00001 0.00001 -0.00011 -0.00010 1.93945 A20 1.93582 0.00000 0.00006 0.00002 0.00007 1.93589 A21 1.93944 -0.00002 0.00008 -0.00008 -0.00000 1.93943 A22 1.89161 0.00000 -0.00006 0.00004 -0.00001 1.89160 A23 1.87993 0.00001 -0.00006 0.00006 0.00000 1.87993 A24 1.87505 0.00001 -0.00004 0.00008 0.00004 1.87509 A25 1.93952 -0.00000 -0.00003 -0.00003 -0.00006 1.93946 A26 1.93590 -0.00000 0.00006 -0.00001 0.00005 1.93595 A27 1.93940 -0.00001 0.00005 -0.00003 0.00002 1.93941 A28 1.89164 0.00000 -0.00004 0.00000 -0.00003 1.89161 A29 1.87991 0.00000 -0.00003 0.00001 -0.00002 1.87990 A30 1.87503 0.00001 -0.00002 0.00006 0.00004 1.87506 D1 1.84696 0.00011 0.00380 0.00150 0.00530 1.85225 D2 -1.24072 -0.00016 0.00341 0.00067 0.00408 -1.23664 D3 -2.23840 0.00013 0.00421 0.00083 0.00503 -2.23337 D4 0.95711 -0.00014 0.00382 -0.00000 0.00382 0.96093 D5 3.13029 -0.00000 0.00111 -0.00151 -0.00041 3.12989 D6 -1.04732 -0.00000 0.00108 -0.00153 -0.00045 -1.04777 D7 1.03720 -0.00000 0.00113 -0.00148 -0.00035 1.03685 D8 0.92645 -0.00000 0.00072 -0.00077 -0.00005 0.92639 D9 3.03202 -0.00000 0.00069 -0.00079 -0.00010 3.03192 D10 -1.16664 -0.00000 0.00074 -0.00074 -0.00000 -1.16665 D11 0.03895 -0.00034 -0.00049 -0.00043 -0.00092 0.03803 D12 -3.09472 -0.00054 -0.00061 -0.00036 -0.00096 -3.09568 D13 3.12538 -0.00007 -0.00009 0.00041 0.00032 3.12570 D14 -0.00829 -0.00027 -0.00021 0.00048 0.00028 -0.00801 D15 0.13822 -0.00072 -0.00211 -0.00056 -0.00267 0.13556 D16 -3.01173 -0.00052 -0.00203 0.00019 -0.00184 -3.01357 D17 -3.01113 -0.00052 -0.00200 -0.00063 -0.00263 -3.01375 D18 0.12210 -0.00032 -0.00192 0.00012 -0.00180 0.12030 D19 0.03822 -0.00034 -0.00041 0.00041 -0.00000 0.03822 D20 3.12490 -0.00007 0.00020 0.00083 0.00103 3.12593 D21 -3.09484 -0.00054 -0.00049 -0.00035 -0.00084 -3.09568 D22 -0.00815 -0.00028 0.00012 0.00007 0.00019 -0.00797 D23 -2.23750 0.00012 0.00416 -0.00041 0.00375 -2.23375 D24 1.84782 0.00011 0.00373 0.00028 0.00400 1.85182 D25 0.95777 -0.00015 0.00356 -0.00083 0.00274 0.96050 D26 -1.24010 -0.00016 0.00313 -0.00014 0.00299 -1.23711 D27 3.12953 -0.00000 0.00091 -0.00089 0.00002 3.12954 D28 -1.04816 0.00000 0.00089 -0.00090 -0.00001 -1.04817 D29 1.03638 0.00000 0.00093 -0.00084 0.00008 1.03646 D30 0.92575 -0.00000 0.00054 -0.00026 0.00028 0.92603 D31 3.03125 -0.00000 0.00052 -0.00027 0.00025 3.03150 D32 -1.16740 -0.00000 0.00056 -0.00021 0.00034 -1.16706 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.011435 0.001800 NO RMS Displacement 0.004913 0.001200 NO Predicted change in Energy=-3.940915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308820 -0.022801 -0.120589 2 6 0 -0.002210 0.585149 1.208556 3 6 0 1.124853 0.362800 1.905816 4 6 0 2.232497 -0.471975 1.439710 5 6 0 2.321243 -0.992611 0.204016 6 6 0 1.328201 -0.757773 -0.886345 7 1 0 0.982289 -1.701744 -1.322783 8 6 0 1.828385 0.189111 -1.972099 9 1 0 1.074722 0.323651 -2.756884 10 1 0 2.069943 1.171974 -1.553013 11 1 0 2.740509 -0.199583 -2.447375 12 1 0 3.196206 -1.592578 -0.055521 13 1 0 3.031349 -0.667850 2.152582 14 1 0 1.235971 0.820032 2.887299 15 1 0 -0.780721 1.212679 1.647896 16 6 0 -1.358644 -1.127130 -0.057589 17 1 0 -1.561614 -1.536630 -1.054139 18 1 0 -1.027327 -1.945277 0.591152 19 1 0 -2.307885 -0.748697 0.348214 20 1 0 -0.591250 0.740735 -0.854390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493398 0.000000 3 C 2.512055 1.343831 0.000000 4 C 3.015722 2.482913 1.463209 0.000000 5 C 2.821902 2.982760 2.482864 1.343829 0.000000 6 C 1.951000 2.821708 3.015493 2.511964 1.493375 7 H 2.435381 3.550605 3.834908 3.272113 2.150996 8 C 2.835603 3.691137 3.945041 3.498683 2.524847 9 H 2.997377 4.117387 4.663133 4.425479 3.471784 10 H 3.022886 3.502063 3.675793 3.418390 2.799238 11 H 3.839739 4.637256 4.677274 3.929594 2.799027 12 H 3.841047 4.070657 3.458447 2.102428 1.092191 13 H 4.091469 3.415212 2.181252 1.088448 2.099197 14 H 3.484843 2.099152 1.088447 2.181252 3.415186 15 H 2.208312 1.092197 2.102386 3.458451 4.070660 16 C 1.525006 2.524864 3.498944 3.945557 3.691626 17 H 2.175474 3.471811 4.425638 4.663480 4.117704 18 H 2.172267 2.799126 3.418690 3.676564 3.502909 19 H 2.177835 2.799192 3.930043 4.677928 4.637792 20 H 1.096000 2.151027 3.272090 3.834984 3.550679 6 7 8 9 10 6 C 0.000000 7 H 1.096000 0.000000 8 C 1.525003 2.170904 0.000000 9 H 2.175464 2.483428 1.096356 0.000000 10 H 2.172223 3.081275 1.095447 1.777476 0.000000 11 H 2.177845 2.571485 1.099518 1.773250 1.769381 12 H 2.208306 2.553292 2.952731 3.933190 3.339716 13 H 3.484807 4.164823 4.381153 5.377203 4.247434 14 H 4.091254 4.914112 4.935865 5.668262 4.531638 15 H 3.840912 4.519624 4.578154 4.861597 4.286463 16 C 2.835911 2.722290 3.943982 3.913084 4.390601 17 H 2.997633 2.563371 3.913174 3.648322 4.557808 18 H 3.023520 2.785859 4.391009 4.558068 4.889558 19 H 3.839966 3.811269 4.834467 4.715251 5.144806 20 H 2.435330 2.942978 2.721800 2.562988 2.784957 11 12 13 14 15 11 H 0.000000 12 H 2.805185 0.000000 13 H 4.632868 2.399588 0.000000 14 H 5.635778 4.280584 2.444787 0.000000 15 H 5.582544 5.156263 4.280534 2.399445 0.000000 16 C 4.834716 4.578570 4.936379 4.381305 2.952521 17 H 4.715619 4.861812 5.668611 5.377291 3.933126 18 H 5.145550 4.287286 4.532410 4.247557 3.339192 19 H 5.796821 5.583024 5.636462 4.633226 2.805067 20 H 3.810829 4.519664 4.914185 4.164763 2.553442 16 17 18 19 20 16 C 0.000000 17 H 1.096357 0.000000 18 H 1.095445 1.777480 0.000000 19 H 1.099521 1.773232 1.769364 0.000000 20 H 2.170876 2.483525 3.081300 2.571284 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2655551 2.1158227 1.3818259 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.0056813222 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000516 -0.000011 0.000970 Rot= 1.000000 -0.000007 -0.000011 -0.000045 Ang= -0.01 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) = -312.013211868 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054609767 -0.024464569 -0.025534078 2 6 -0.000005761 -0.000009858 0.000005393 3 6 -0.000016896 -0.000006547 0.000005452 4 6 0.000011860 0.000001560 -0.000006485 5 6 -0.000007657 0.000018707 -0.000003553 6 6 -0.054606619 0.024459684 0.025536156 7 1 0.000013570 -0.000001696 -0.000008518 8 6 0.000012370 0.000006945 -0.000007218 9 1 0.000000676 -0.000000525 0.000001459 10 1 -0.000001503 -0.000001647 0.000000126 11 1 -0.000001899 0.000000686 0.000002541 12 1 0.000000770 -0.000001419 -0.000004043 13 1 -0.000001335 0.000004353 0.000001080 14 1 0.000004283 -0.000004436 0.000001604 15 1 -0.000002749 0.000000842 -0.000001346 16 6 -0.000000603 -0.000007736 0.000005844 17 1 -0.000001294 0.000001161 0.000000805 18 1 0.000001145 0.000000756 -0.000001143 19 1 0.000003674 0.000001277 0.000000347 20 1 -0.000011798 0.000002461 0.000005576 ------------------------------------------------------------------- Cartesian Forces: Max 0.054609767 RMS 0.011877842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063420604 RMS 0.007091941 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 9 out of 21 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= -4.45D-07 DEPred=-3.94D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.25D-02 DXMaxT set to 4.19D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00258 0.00388 0.00392 0.00912 0.01546 Eigenvalues --- 0.01920 0.02102 0.02558 0.02746 0.05024 Eigenvalues --- 0.05073 0.06877 0.06959 0.06977 0.07005 Eigenvalues --- 0.10064 0.12065 0.14247 0.14615 0.14797 Eigenvalues --- 0.15427 0.15627 0.15957 0.16020 0.16097 Eigenvalues --- 0.16211 0.16373 0.16632 0.18980 0.21502 Eigenvalues --- 0.22030 0.28499 0.29222 0.29513 0.30973 Eigenvalues --- 0.31671 0.33093 0.33340 0.34017 0.34044 Eigenvalues --- 0.34070 0.34227 0.34341 0.34468 0.34857 Eigenvalues --- 0.35022 0.35074 0.35144 0.36776 0.51962 Eigenvalues --- 0.57410 0.65434 1.339421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.23781981D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30965 -0.25471 -0.05495 Iteration 1 RMS(Cart)= 0.00194143 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82211 0.00051 -0.00001 0.00000 -0.00000 2.82211 R2 3.68686 -0.06342 -0.00000 0.00000 -0.00000 3.68686 R3 2.88184 0.00000 -0.00001 0.00004 0.00003 2.88187 R4 2.07114 0.00000 0.00002 0.00001 0.00003 2.07117 R5 2.53947 -0.00093 0.00000 -0.00002 -0.00002 2.53945 R6 2.06395 0.00000 0.00001 -0.00000 0.00000 2.06396 R7 2.76506 -0.00157 -0.00002 0.00001 -0.00001 2.76505 R8 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R9 2.53947 -0.00089 -0.00000 -0.00002 -0.00002 2.53945 R10 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R11 2.82207 0.00054 -0.00001 -0.00001 -0.00001 2.82206 R12 2.06394 0.00000 0.00000 0.00000 0.00000 2.06395 R13 2.07114 0.00000 0.00002 0.00001 0.00002 2.07116 R14 2.88184 0.00001 -0.00001 0.00007 0.00006 2.88189 R15 2.07181 -0.00000 0.00000 -0.00000 0.00000 2.07181 R16 2.07009 -0.00000 0.00000 -0.00001 -0.00001 2.07009 R17 2.07779 -0.00000 -0.00000 -0.00001 -0.00001 2.07778 R18 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07181 R19 2.07009 -0.00000 0.00000 -0.00000 -0.00000 2.07009 R20 2.07779 -0.00000 0.00000 -0.00001 -0.00000 2.07779 A1 1.98162 -0.00001 0.00012 -0.00020 -0.00009 1.98153 A2 1.94463 0.00000 -0.00009 -0.00001 -0.00010 1.94453 A3 1.93344 0.00000 -0.00004 -0.00007 -0.00011 1.93332 A4 2.17320 -0.00278 0.00014 0.00002 0.00016 2.17336 A5 2.03260 0.00140 -0.00009 -0.00006 -0.00016 2.03245 A6 2.07621 0.00139 -0.00002 0.00004 0.00001 2.07622 A7 2.17002 -0.00495 0.00010 -0.00003 0.00007 2.17009 A8 2.07600 0.00248 -0.00006 0.00005 -0.00001 2.07599 A9 2.03714 0.00247 -0.00004 -0.00003 -0.00007 2.03707 A10 2.16995 -0.00492 0.00007 -0.00001 0.00007 2.17002 A11 2.03714 0.00245 -0.00003 -0.00003 -0.00007 2.03707 A12 2.07608 0.00247 -0.00004 0.00004 -0.00000 2.07607 A13 2.17310 -0.00271 0.00009 0.00005 0.00014 2.17324 A14 2.07629 0.00135 0.00001 0.00001 0.00002 2.07630 A15 2.03263 0.00136 -0.00008 -0.00007 -0.00014 2.03249 A16 1.94462 0.00000 -0.00006 -0.00003 -0.00009 1.94453 A17 1.98162 -0.00002 0.00010 -0.00019 -0.00009 1.98154 A18 1.93348 0.00000 -0.00005 -0.00007 -0.00011 1.93337 A19 1.93945 -0.00000 -0.00003 0.00002 -0.00001 1.93944 A20 1.93589 -0.00000 0.00003 -0.00001 0.00001 1.93591 A21 1.93943 -0.00000 0.00001 -0.00002 -0.00002 1.93942 A22 1.89160 0.00000 -0.00001 0.00000 -0.00001 1.89159 A23 1.87993 0.00000 -0.00001 0.00001 0.00001 1.87994 A24 1.87509 0.00000 0.00001 0.00001 0.00001 1.87511 A25 1.93946 0.00000 -0.00002 0.00002 -0.00001 1.93946 A26 1.93595 -0.00000 0.00002 -0.00002 0.00000 1.93595 A27 1.93941 -0.00000 0.00001 -0.00002 -0.00001 1.93941 A28 1.89161 0.00000 -0.00001 0.00001 -0.00001 1.89160 A29 1.87990 0.00000 -0.00001 0.00001 0.00001 1.87990 A30 1.87506 0.00000 0.00001 0.00001 0.00002 1.87508 D1 1.85225 0.00010 0.00204 -0.00002 0.00202 1.85427 D2 -1.23664 -0.00012 0.00163 0.00013 0.00176 -1.23488 D3 -2.23337 0.00010 0.00200 -0.00029 0.00171 -2.23166 D4 0.96093 -0.00012 0.00159 -0.00014 0.00145 0.96238 D5 3.12989 -0.00000 -0.00001 -0.00008 -0.00009 3.12980 D6 -1.04777 -0.00000 -0.00002 -0.00008 -0.00010 -1.04788 D7 1.03685 -0.00000 0.00001 -0.00010 -0.00009 1.03676 D8 0.92639 0.00000 0.00006 0.00015 0.00021 0.92661 D9 3.03192 0.00000 0.00004 0.00016 0.00020 3.03212 D10 -1.16665 0.00000 0.00008 0.00014 0.00021 -1.16643 D11 0.03803 -0.00028 -0.00034 0.00011 -0.00023 0.03780 D12 -3.09568 -0.00046 -0.00036 0.00009 -0.00027 -3.09595 D13 3.12570 -0.00006 0.00009 -0.00005 0.00003 3.12574 D14 -0.00801 -0.00024 0.00006 -0.00007 -0.00000 -0.00802 D15 0.13556 -0.00063 -0.00105 -0.00018 -0.00123 0.13433 D16 -3.01357 -0.00045 -0.00079 -0.00025 -0.00104 -3.01461 D17 -3.01375 -0.00046 -0.00102 -0.00017 -0.00119 -3.01494 D18 0.12030 -0.00028 -0.00076 -0.00024 -0.00100 0.11930 D19 0.03822 -0.00028 -0.00004 0.00008 0.00004 0.03826 D20 3.12593 -0.00005 0.00034 -0.00003 0.00031 3.12624 D21 -3.09568 -0.00046 -0.00031 0.00015 -0.00016 -3.09584 D22 -0.00797 -0.00023 0.00007 0.00004 0.00011 -0.00786 D23 -2.23375 0.00010 0.00160 -0.00018 0.00142 -2.23233 D24 1.85182 0.00011 0.00163 0.00008 0.00171 1.85354 D25 0.96050 -0.00012 0.00122 -0.00007 0.00115 0.96166 D26 -1.23711 -0.00011 0.00126 0.00019 0.00145 -1.23566 D27 3.12954 -0.00001 0.00010 -0.00011 -0.00001 3.12953 D28 -1.04817 -0.00001 0.00009 -0.00011 -0.00002 -1.04819 D29 1.03646 -0.00001 0.00012 -0.00013 -0.00000 1.03645 D30 0.92603 0.00000 0.00014 0.00013 0.00027 0.92630 D31 3.03150 0.00001 0.00013 0.00013 0.00026 3.03176 D32 -1.16706 0.00000 0.00017 0.00011 0.00028 -1.16678 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004463 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-6.766709D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308424 -0.022450 -0.120122 2 6 0 -0.002427 0.584066 1.209817 3 6 0 1.124825 0.362143 1.906889 4 6 0 2.233404 -0.470962 1.440038 5 6 0 2.322256 -0.991374 0.204269 6 6 0 1.328423 -0.758015 -0.885679 7 1 0 0.982719 -1.702615 -1.320952 8 6 0 1.827770 0.187781 -1.972807 9 1 0 1.073595 0.321289 -2.757278 10 1 0 2.069378 1.171163 -1.554976 11 1 0 2.739676 -0.201272 -2.448196 12 1 0 3.197826 -1.590270 -0.055707 13 1 0 3.032840 -0.665857 2.152522 14 1 0 1.235433 0.818474 2.888850 15 1 0 -0.781604 1.210345 1.649766 16 6 0 -1.359107 -1.126080 -0.058823 17 1 0 -1.561713 -1.534517 -1.055882 18 1 0 -1.028812 -1.945066 0.589378 19 1 0 -2.308334 -0.747317 0.346697 20 1 0 -0.590026 0.742017 -0.853292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493397 0.000000 3 C 2.512148 1.343821 0.000000 4 C 3.015983 2.482947 1.463202 0.000000 5 C 2.822148 2.982832 2.482894 1.343819 0.000000 6 C 1.951000 2.821958 3.015732 2.512041 1.493368 7 H 2.435569 3.550241 3.834368 3.271735 2.150935 8 C 2.835483 3.692663 3.946717 3.499428 2.524794 9 H 2.997120 4.118825 4.664627 4.426091 3.471743 10 H 3.022823 3.504445 3.678478 3.419589 2.799188 11 H 3.839638 4.638636 4.678883 3.930319 2.798941 12 H 3.841354 4.070737 3.458472 2.102430 1.092193 13 H 4.091813 3.415237 2.181202 1.088447 2.099186 14 H 3.484904 2.099141 1.088448 2.181203 3.415217 15 H 2.208209 1.092199 2.102387 3.458475 4.070746 16 C 1.525022 2.524803 3.499821 3.947392 3.693210 17 H 2.175483 3.471766 4.426378 4.665156 4.119248 18 H 2.172280 2.799093 3.420117 3.679492 3.505353 19 H 2.177841 2.799065 3.930863 4.679653 4.639205 20 H 1.096014 2.150963 3.271638 3.834376 3.550277 6 7 8 9 10 6 C 0.000000 7 H 1.096012 0.000000 8 C 1.525033 2.170858 0.000000 9 H 2.175481 2.483441 1.096357 0.000000 10 H 2.172257 3.081265 1.095444 1.777470 0.000000 11 H 2.177856 2.571305 1.099514 1.773253 1.769384 12 H 2.208205 2.553461 2.951913 3.932544 3.338670 13 H 3.484853 4.164479 4.381693 5.377661 4.248346 14 H 4.091581 4.913470 4.938051 5.670286 4.535134 15 H 3.841241 4.519218 4.580120 4.863561 4.289522 16 C 2.835838 2.722042 3.942810 3.910828 4.389796 17 H 2.997467 2.563718 3.910966 3.644669 4.555724 18 H 3.023482 2.784673 4.390204 4.555940 4.889572 19 H 3.839905 3.811126 4.833411 4.713176 5.144054 20 H 2.435485 2.944224 2.721438 2.563164 2.783694 11 12 13 14 15 11 H 0.000000 12 H 2.804144 0.000000 13 H 4.633400 2.399591 0.000000 14 H 5.637969 4.280590 2.444605 0.000000 15 H 5.584386 5.156350 4.280524 2.399443 0.000000 16 C 4.833673 4.580515 4.938730 4.381975 2.951554 17 H 4.713600 4.863812 5.670833 5.377872 3.932350 18 H 5.144821 4.290278 4.536168 4.248709 3.337986 19 H 5.795861 5.584827 5.638775 4.633846 2.803807 20 H 3.810568 4.519239 4.913470 4.164345 2.553690 16 17 18 19 20 16 C 0.000000 17 H 1.096357 0.000000 18 H 1.095443 1.777474 0.000000 19 H 1.099519 1.773234 1.769371 0.000000 20 H 2.170819 2.483511 3.081273 2.571123 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2650863 2.1164276 1.3809557 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.9897572509 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000175 0.000011 0.000345 Rot= 1.000000 -0.000004 -0.000003 -0.000014 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) = -312.013211940 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054576908 -0.024503652 -0.025504585 2 6 0.000000853 -0.000007685 -0.000005179 3 6 -0.000011667 -0.000003417 0.000006545 4 6 0.000008241 -0.000000052 -0.000001972 5 6 -0.000015541 0.000015729 -0.000003449 6 6 -0.054573561 0.024503143 0.025511177 7 1 0.000002660 0.000001982 -0.000003903 8 6 0.000004707 -0.000001221 -0.000002402 9 1 0.000001633 -0.000000132 0.000001003 10 1 -0.000000716 -0.000000249 0.000000432 11 1 0.000000416 0.000000901 -0.000000349 12 1 0.000003464 -0.000000614 -0.000001220 13 1 0.000000008 0.000000389 -0.000000748 14 1 0.000000288 -0.000003124 0.000000251 15 1 -0.000000916 0.000004159 0.000001261 16 6 0.000004820 -0.000005057 0.000000871 17 1 -0.000002011 0.000000331 0.000001254 18 1 -0.000000314 -0.000000721 -0.000000243 19 1 0.000001083 0.000000641 0.000000642 20 1 -0.000000359 -0.000001351 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.054576908 RMS 0.011873676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063423273 RMS 0.007092174 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.28D-08 DEPred=-6.77D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.14D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00255 0.00388 0.00391 0.00921 0.01546 Eigenvalues --- 0.01918 0.02105 0.02565 0.02680 0.04882 Eigenvalues --- 0.05026 0.06886 0.06959 0.06977 0.07005 Eigenvalues --- 0.10069 0.11948 0.14174 0.14561 0.14799 Eigenvalues --- 0.15431 0.15627 0.15948 0.16021 0.16097 Eigenvalues --- 0.16210 0.16400 0.16643 0.19050 0.20694 Eigenvalues --- 0.21953 0.28491 0.29216 0.29527 0.31051 Eigenvalues --- 0.31692 0.33099 0.33343 0.34019 0.34043 Eigenvalues --- 0.34074 0.34229 0.34342 0.34473 0.34862 Eigenvalues --- 0.35022 0.35074 0.35143 0.36804 0.51694 Eigenvalues --- 0.57002 0.65319 1.332961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.14281710D-06. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.33173 -0.33173 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066827 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82211 0.00051 -0.00000 -0.00002 -0.00002 2.82209 R2 3.68686 -0.06342 -0.00000 0.00000 -0.00000 3.68686 R3 2.88187 0.00000 0.00001 0.00000 0.00001 2.88189 R4 2.07117 -0.00000 0.00001 -0.00000 0.00001 2.07117 R5 2.53945 -0.00093 -0.00001 -0.00001 -0.00002 2.53944 R6 2.06396 0.00000 0.00000 0.00001 0.00001 2.06396 R7 2.76505 -0.00157 -0.00000 0.00001 0.00001 2.76506 R8 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R9 2.53945 -0.00089 -0.00001 -0.00000 -0.00001 2.53944 R10 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R11 2.82206 0.00054 -0.00000 -0.00000 -0.00001 2.82205 R12 2.06395 0.00000 0.00000 0.00001 0.00001 2.06396 R13 2.07116 -0.00000 0.00001 -0.00000 0.00001 2.07117 R14 2.88189 0.00000 0.00002 -0.00001 0.00001 2.88190 R15 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07181 R16 2.07009 -0.00000 -0.00000 0.00000 -0.00000 2.07009 R17 2.07778 0.00000 -0.00000 0.00000 0.00000 2.07778 R18 2.07181 -0.00000 -0.00000 -0.00000 -0.00000 2.07181 R19 2.07009 0.00000 -0.00000 0.00000 0.00000 2.07009 R20 2.07779 -0.00000 -0.00000 0.00000 0.00000 2.07779 A1 1.98153 -0.00001 -0.00003 -0.00001 -0.00004 1.98149 A2 1.94453 0.00000 -0.00003 0.00001 -0.00002 1.94451 A3 1.93332 0.00000 -0.00004 0.00001 -0.00003 1.93330 A4 2.17336 -0.00278 0.00005 -0.00002 0.00003 2.17339 A5 2.03245 0.00140 -0.00005 0.00001 -0.00005 2.03240 A6 2.07622 0.00139 0.00000 0.00001 0.00002 2.07624 A7 2.17009 -0.00496 0.00002 -0.00002 0.00001 2.17010 A8 2.07599 0.00248 -0.00000 0.00002 0.00002 2.07601 A9 2.03707 0.00248 -0.00002 -0.00000 -0.00002 2.03705 A10 2.17002 -0.00492 0.00002 0.00000 0.00003 2.17005 A11 2.03707 0.00246 -0.00002 -0.00000 -0.00003 2.03705 A12 2.07607 0.00247 -0.00000 0.00000 -0.00000 2.07607 A13 2.17324 -0.00271 0.00005 0.00004 0.00009 2.17333 A14 2.07630 0.00135 0.00001 -0.00003 -0.00002 2.07628 A15 2.03249 0.00137 -0.00005 -0.00001 -0.00006 2.03243 A16 1.94453 0.00001 -0.00003 0.00001 -0.00002 1.94451 A17 1.98154 -0.00002 -0.00003 0.00000 -0.00003 1.98151 A18 1.93337 -0.00000 -0.00004 -0.00001 -0.00005 1.93332 A19 1.93944 0.00000 -0.00000 0.00001 0.00000 1.93944 A20 1.93591 -0.00000 0.00000 0.00000 0.00001 1.93592 A21 1.93942 -0.00000 -0.00001 -0.00001 -0.00001 1.93941 A22 1.89159 0.00000 -0.00000 0.00000 0.00000 1.89159 A23 1.87994 -0.00000 0.00000 -0.00001 -0.00000 1.87993 A24 1.87511 0.00000 0.00000 -0.00000 0.00000 1.87511 A25 1.93946 0.00000 -0.00000 0.00002 0.00001 1.93947 A26 1.93595 0.00000 0.00000 0.00000 0.00000 1.93596 A27 1.93941 -0.00000 -0.00000 -0.00000 -0.00001 1.93940 A28 1.89160 -0.00000 -0.00000 -0.00000 -0.00000 1.89160 A29 1.87990 -0.00000 0.00000 -0.00001 -0.00001 1.87989 A30 1.87508 0.00000 0.00001 -0.00001 -0.00000 1.87508 D1 1.85427 0.00010 0.00067 -0.00012 0.00055 1.85482 D2 -1.23488 -0.00011 0.00058 -0.00013 0.00045 -1.23442 D3 -2.23166 0.00010 0.00057 -0.00011 0.00046 -2.23120 D4 0.96238 -0.00011 0.00048 -0.00011 0.00037 0.96274 D5 3.12980 -0.00000 -0.00003 -0.00009 -0.00012 3.12968 D6 -1.04788 0.00000 -0.00003 -0.00008 -0.00011 -1.04799 D7 1.03676 -0.00000 -0.00003 -0.00009 -0.00012 1.03664 D8 0.92661 -0.00000 0.00007 -0.00011 -0.00004 0.92657 D9 3.03212 -0.00000 0.00007 -0.00009 -0.00003 3.03209 D10 -1.16643 -0.00000 0.00007 -0.00010 -0.00003 -1.16646 D11 0.03780 -0.00026 -0.00008 0.00013 0.00005 0.03785 D12 -3.09595 -0.00043 -0.00009 0.00004 -0.00005 -3.09600 D13 3.12574 -0.00005 0.00001 0.00013 0.00014 3.12588 D14 -0.00802 -0.00022 -0.00000 0.00005 0.00004 -0.00797 D15 0.13433 -0.00059 -0.00041 -0.00007 -0.00048 0.13385 D16 -3.01461 -0.00042 -0.00034 -0.00008 -0.00042 -3.01503 D17 -3.01494 -0.00042 -0.00040 0.00002 -0.00038 -3.01532 D18 0.11930 -0.00025 -0.00033 0.00001 -0.00032 0.11898 D19 0.03826 -0.00025 0.00001 -0.00005 -0.00003 0.03823 D20 3.12624 -0.00004 0.00010 -0.00004 0.00006 3.12630 D21 -3.09584 -0.00043 -0.00005 -0.00004 -0.00009 -3.09593 D22 -0.00786 -0.00022 0.00004 -0.00003 0.00000 -0.00785 D23 -2.23233 0.00010 0.00047 0.00014 0.00061 -2.23171 D24 1.85354 0.00011 0.00057 0.00015 0.00071 1.85425 D25 0.96166 -0.00011 0.00038 0.00014 0.00052 0.96218 D26 -1.23566 -0.00010 0.00048 0.00014 0.00062 -1.23504 D27 3.12953 -0.00000 -0.00000 -0.00006 -0.00006 3.12947 D28 -1.04819 -0.00000 -0.00001 -0.00005 -0.00005 -1.04825 D29 1.03645 -0.00000 -0.00000 -0.00005 -0.00005 1.03640 D30 0.92630 0.00000 0.00009 -0.00007 0.00002 0.92632 D31 3.03176 0.00000 0.00009 -0.00006 0.00003 3.03179 D32 -1.16678 0.00000 0.00009 -0.00006 0.00003 -1.16675 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-1.116887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4934 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.951 -DE/DX = -0.0634 ! ! R3 R(1,16) 1.525 -DE/DX = 0.0 ! ! R4 R(1,20) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3438 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4632 -DE/DX = -0.0016 ! ! R8 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3438 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4934 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0922 -DE/DX = 0.0 ! ! R13 R(6,7) 1.096 -DE/DX = 0.0 ! ! R14 R(6,8) 1.525 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0964 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0995 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0964 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.5333 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.4134 -DE/DX = 0.0 ! ! A3 A(16,1,20) 110.7712 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5243 -DE/DX = -0.0028 ! ! A5 A(1,2,15) 116.4506 -DE/DX = 0.0014 ! ! A6 A(3,2,15) 118.9587 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 124.3372 -DE/DX = -0.005 ! ! A8 A(2,3,14) 118.9457 -DE/DX = 0.0025 ! ! A9 A(4,3,14) 116.7157 -DE/DX = 0.0025 ! ! A10 A(3,4,5) 124.3327 -DE/DX = -0.0049 ! ! A11 A(3,4,13) 116.7157 -DE/DX = 0.0025 ! ! A12 A(5,4,13) 118.9503 -DE/DX = 0.0025 ! ! A13 A(4,5,6) 124.5175 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 118.9634 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.4528 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 111.4133 -DE/DX = 0.0 ! ! A17 A(5,6,8) 113.5338 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.7737 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.1217 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.9193 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.1205 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.3803 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.7124 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.4356 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.1226 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.922 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.1198 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.3808 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.7104 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.4342 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 106.2421 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -70.7534 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -127.8644 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 55.1401 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) 179.3242 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.0389 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.402 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 53.0906 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 173.7275 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -66.8316 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 2.1659 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) -177.385 -DE/DX = -0.0004 ! ! D13 D(15,2,3,4) 179.0915 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.4594 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 7.6963 -DE/DX = -0.0006 ! ! D16 D(2,3,4,13) -172.7246 -DE/DX = -0.0004 ! ! D17 D(14,3,4,5) -172.7436 -DE/DX = -0.0004 ! ! D18 D(14,3,4,13) 6.8355 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) 2.192 -DE/DX = -0.0003 ! ! D20 D(3,4,5,12) 179.1203 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -177.3783 -DE/DX = -0.0004 ! ! D22 D(13,4,5,12) -0.4501 -DE/DX = -0.0002 ! ! D23 D(4,5,6,7) -127.903 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 106.1999 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 55.0988 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -70.7983 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) 179.309 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -60.057 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 59.3845 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 53.0732 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 173.7072 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -66.8514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02169316 RMS(Int)= 0.00164043 Iteration 2 RMS(Cart)= 0.00010837 RMS(Int)= 0.00163939 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00163939 Iteration 1 RMS(Cart)= 0.00053495 RMS(Int)= 0.00004041 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00004089 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00004091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331956 -0.015726 -0.113154 2 6 0 -0.013050 0.580596 1.217896 3 6 0 1.120324 0.357742 1.906058 4 6 0 2.234575 -0.467523 1.434921 5 6 0 2.334309 -0.987410 0.198982 6 6 0 1.348130 -0.765761 -0.899766 7 1 0 1.014780 -1.714516 -1.335646 8 6 0 1.848356 0.181812 -1.984945 9 1 0 1.099855 0.306556 -2.776259 10 1 0 2.077464 1.168368 -1.567559 11 1 0 2.767822 -0.200178 -2.451418 12 1 0 3.217021 -1.578651 -0.054301 13 1 0 3.033956 -0.657668 2.148749 14 1 0 1.232669 0.809736 2.889825 15 1 0 -0.789768 1.202022 1.668945 16 6 0 -1.381219 -1.120595 -0.049698 17 1 0 -1.593733 -1.521452 -1.047770 18 1 0 -1.043776 -1.944331 0.588729 19 1 0 -2.326509 -0.745696 0.368415 20 1 0 -0.621553 0.754160 -0.837490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492982 0.000000 3 C 2.515116 1.344532 0.000000 4 C 3.031128 2.489472 1.464442 0.000000 5 C 2.854920 3.001153 2.489438 1.344534 0.000000 6 C 2.001000 2.854817 3.030974 2.515053 1.492958 7 H 2.488789 3.583930 3.848901 3.273978 2.150564 8 C 2.880344 3.725862 3.962435 3.502325 2.524434 9 H 3.040736 4.155349 4.682642 4.429540 3.471353 10 H 3.053306 3.531924 3.693136 3.422822 2.798932 11 H 3.887175 4.669767 4.691815 3.931851 2.798623 12 H 3.878329 4.088300 3.462480 2.101806 1.092200 13 H 4.105807 3.418190 2.179895 1.088446 2.097576 14 H 3.485301 2.097539 1.088448 2.179898 3.418184 15 H 2.206440 1.092203 2.101781 3.462485 4.088308 16 C 1.525029 2.524427 3.502596 3.962898 3.726221 17 H 2.175500 3.471370 4.429738 4.682997 4.155611 18 H 2.172290 2.798840 3.423189 3.693858 3.532571 19 H 2.177844 2.798707 3.932248 4.692366 4.670156 20 H 1.096018 2.150584 3.273888 3.848874 3.583917 6 7 8 9 10 6 C 0.000000 7 H 1.096015 0.000000 8 C 1.525036 2.170829 0.000000 9 H 2.175484 2.483412 1.096355 0.000000 10 H 2.172264 3.081250 1.095443 1.777469 0.000000 11 H 2.177851 2.571249 1.099514 1.773250 1.769384 12 H 2.206435 2.551504 2.949552 3.930071 3.336864 13 H 3.485274 4.163534 4.381529 5.378306 4.249733 14 H 4.105670 4.926859 4.953458 5.689933 4.550887 15 H 3.878280 4.559623 4.620762 4.912471 4.324015 16 C 2.880602 2.783382 3.983917 3.953052 4.416530 17 H 3.040975 2.631441 3.953148 3.685743 4.580720 18 H 3.053827 2.827311 4.416866 4.580915 4.907200 19 H 3.887372 3.873841 4.881401 4.768247 5.177510 20 H 2.488713 3.003349 2.782927 2.631049 2.826528 11 12 13 14 15 11 H 0.000000 12 H 2.801453 0.000000 13 H 4.630514 2.394819 0.000000 14 H 5.648496 4.279011 2.438668 0.000000 15 H 5.621388 5.172628 4.278962 2.394721 0.000000 16 C 4.881594 4.621001 4.953911 4.381711 2.949254 17 H 4.768559 4.912597 5.690286 5.378443 3.929913 18 H 5.178111 4.324535 4.551600 4.249957 3.336304 19 H 5.848184 5.621675 5.649063 4.630835 2.801171 20 H 3.873420 4.559610 4.926827 4.163425 2.551685 16 17 18 19 20 16 C 0.000000 17 H 1.096356 0.000000 18 H 1.095443 1.777472 0.000000 19 H 1.099519 1.773228 1.769369 0.000000 20 H 2.170810 2.483498 3.081270 2.571119 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2684259 2.0763139 1.3621142 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6401576500 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000961 0.000138 -0.002260 Rot= 1.000000 0.000081 0.000024 0.000152 Ang= 0.02 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) = -312.006933161 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053387072 -0.024490616 -0.024442851 2 6 0.001199968 -0.000747810 -0.000430854 3 6 0.000041353 -0.000283752 -0.000544354 4 6 -0.000505912 0.000147457 -0.000317069 5 6 -0.001123077 0.000777828 0.000587375 6 6 -0.053026938 0.024593517 0.025115999 7 1 -0.001458054 0.000418149 0.000608038 8 6 -0.001326537 0.000415556 0.000593258 9 1 0.000061065 0.000022950 0.000000414 10 1 0.000071573 -0.000048704 -0.000072960 11 1 0.000119800 -0.000201311 0.000030567 12 1 0.000173880 -0.000097242 -0.000034840 13 1 0.000005607 0.000020906 0.000080066 14 1 0.000066163 -0.000002446 0.000051689 15 1 -0.000136627 0.000109856 0.000101023 16 6 0.001285184 -0.000432056 -0.000678323 17 1 -0.000031299 -0.000012560 0.000055907 18 1 -0.000108793 0.000037803 0.000008249 19 1 -0.000065970 0.000217915 0.000067312 20 1 0.001371542 -0.000445440 -0.000778646 ------------------------------------------------------------------- Cartesian Forces: Max 0.053387072 RMS 0.011626312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066005240 RMS 0.007392462 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00388 0.00391 0.00921 0.01546 Eigenvalues --- 0.01918 0.02104 0.02565 0.02680 0.04882 Eigenvalues --- 0.05026 0.06886 0.06959 0.06977 0.07005 Eigenvalues --- 0.10068 0.11947 0.14174 0.14561 0.14799 Eigenvalues --- 0.15431 0.15627 0.15948 0.16021 0.16097 Eigenvalues --- 0.16210 0.16400 0.16643 0.19050 0.20691 Eigenvalues --- 0.21953 0.28491 0.29216 0.29527 0.31053 Eigenvalues --- 0.31692 0.33099 0.33343 0.34019 0.34043 Eigenvalues --- 0.34074 0.34229 0.34342 0.34473 0.34862 Eigenvalues --- 0.35022 0.35074 0.35143 0.36804 0.51694 Eigenvalues --- 0.57001 0.65314 1.332951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.92970607D-04 EMin= 2.55344178D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02942688 RMS(Int)= 0.00024245 Iteration 2 RMS(Cart)= 0.00035718 RMS(Int)= 0.00003031 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003031 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82133 -0.00010 0.00000 -0.00362 -0.00361 2.81772 R2 3.78134 -0.06601 0.00000 0.00000 0.00000 3.78134 R3 2.88189 -0.00063 0.00000 -0.00375 -0.00375 2.87813 R4 2.07117 -0.00016 0.00000 -0.00058 -0.00058 2.07060 R5 2.54080 -0.00134 0.00000 -0.00111 -0.00112 2.53968 R6 2.06396 0.00020 0.00000 0.00102 0.00102 2.06499 R7 2.76739 -0.00215 0.00000 -0.00271 -0.00273 2.76467 R8 2.05687 0.00005 0.00000 0.00016 0.00016 2.05702 R9 2.54080 -0.00133 0.00000 -0.00106 -0.00107 2.53973 R10 2.05686 0.00005 0.00000 0.00015 0.00015 2.05702 R11 2.82128 -0.00008 0.00000 -0.00349 -0.00348 2.81780 R12 2.06396 0.00020 0.00000 0.00105 0.00105 2.06501 R13 2.07117 -0.00016 0.00000 -0.00058 -0.00058 2.07059 R14 2.88190 -0.00063 0.00000 -0.00385 -0.00385 2.87805 R15 2.07181 -0.00004 0.00000 -0.00023 -0.00023 2.07158 R16 2.07009 -0.00006 0.00000 -0.00012 -0.00012 2.06997 R17 2.07778 0.00016 0.00000 0.00090 0.00090 2.07868 R18 2.07181 -0.00004 0.00000 -0.00020 -0.00020 2.07161 R19 2.07009 -0.00006 0.00000 -0.00012 -0.00012 2.06997 R20 2.07779 0.00016 0.00000 0.00090 0.00090 2.07869 A1 1.98149 0.00115 0.00000 0.00839 0.00831 1.98980 A2 1.94451 0.00010 0.00000 0.00563 0.00552 1.95003 A3 1.93330 0.00013 0.00000 0.00622 0.00612 1.93942 A4 2.17750 -0.00306 0.00000 0.00157 0.00154 2.17904 A5 2.03033 0.00154 0.00000 0.00007 0.00008 2.03041 A6 2.07419 0.00153 0.00000 -0.00137 -0.00136 2.07282 A7 2.17745 -0.00506 0.00000 0.00083 0.00078 2.17823 A8 2.07233 0.00260 0.00000 -0.00005 -0.00003 2.07231 A9 2.03338 0.00247 0.00000 -0.00077 -0.00074 2.03263 A10 2.17739 -0.00505 0.00000 0.00094 0.00089 2.17828 A11 2.03338 0.00246 0.00000 -0.00077 -0.00074 2.03263 A12 2.07240 0.00259 0.00000 -0.00016 -0.00014 2.07226 A13 2.17743 -0.00303 0.00000 0.00201 0.00197 2.17940 A14 2.07423 0.00151 0.00000 -0.00163 -0.00162 2.07261 A15 2.03036 0.00152 0.00000 -0.00012 -0.00011 2.03025 A16 1.94451 0.00010 0.00000 0.00564 0.00553 1.95004 A17 1.98151 0.00115 0.00000 0.00846 0.00838 1.98990 A18 1.93332 0.00013 0.00000 0.00605 0.00595 1.93927 A19 1.93944 0.00012 0.00000 0.00045 0.00045 1.93989 A20 1.93592 0.00015 0.00000 0.00113 0.00113 1.93705 A21 1.93941 -0.00032 0.00000 -0.00047 -0.00047 1.93893 A22 1.89159 -0.00003 0.00000 0.00034 0.00034 1.89193 A23 1.87993 0.00006 0.00000 -0.00071 -0.00071 1.87922 A24 1.87511 0.00003 0.00000 -0.00081 -0.00081 1.87430 A25 1.93947 0.00012 0.00000 0.00055 0.00055 1.94002 A26 1.93596 0.00015 0.00000 0.00106 0.00106 1.93701 A27 1.93940 -0.00032 0.00000 -0.00041 -0.00041 1.93899 A28 1.89160 -0.00003 0.00000 0.00033 0.00033 1.89192 A29 1.87989 0.00006 0.00000 -0.00078 -0.00078 1.87912 A30 1.87508 0.00003 0.00000 -0.00083 -0.00083 1.87425 D1 1.85467 -0.00023 0.00000 0.02120 0.02118 1.87585 D2 -1.23428 -0.00037 0.00000 0.01514 0.01512 -1.21916 D3 -2.23134 0.00095 0.00000 0.04093 0.04095 -2.19039 D4 0.96289 0.00081 0.00000 0.03487 0.03489 0.99778 D5 3.12968 0.00053 0.00000 0.00861 0.00863 3.13831 D6 -1.04799 0.00067 0.00000 0.01011 0.01013 -1.03786 D7 1.03664 0.00060 0.00000 0.00950 0.00952 1.04616 D8 0.92657 -0.00062 0.00000 -0.01067 -0.01069 0.91588 D9 3.03209 -0.00048 0.00000 -0.00917 -0.00919 3.02290 D10 -1.16646 -0.00055 0.00000 -0.00979 -0.00980 -1.17627 D11 0.03822 0.00012 0.00000 -0.00301 -0.00301 0.03521 D12 -3.09539 -0.00004 0.00000 -0.00457 -0.00458 -3.09996 D13 3.12595 0.00025 0.00000 0.00323 0.00323 3.12917 D14 -0.00766 0.00010 0.00000 0.00167 0.00166 -0.00600 D15 0.13470 -0.00020 0.00000 -0.01189 -0.01189 0.12281 D16 -3.01443 -0.00005 0.00000 -0.01053 -0.01053 -3.02496 D17 -3.01472 -0.00005 0.00000 -0.01035 -0.01036 -3.02508 D18 0.11934 0.00010 0.00000 -0.00899 -0.00900 0.11035 D19 0.03859 0.00011 0.00000 -0.00362 -0.00362 0.03497 D20 3.12636 0.00025 0.00000 0.00234 0.00234 3.12870 D21 -3.09531 -0.00004 0.00000 -0.00500 -0.00501 -3.10032 D22 -0.00754 0.00009 0.00000 0.00095 0.00095 -0.00659 D23 -2.23186 0.00094 0.00000 0.04177 0.04179 -2.19007 D24 1.85410 -0.00024 0.00000 0.02220 0.02218 1.87628 D25 0.96233 0.00081 0.00000 0.03600 0.03601 0.99834 D26 -1.23489 -0.00037 0.00000 0.01642 0.01640 -1.21849 D27 3.12947 0.00053 0.00000 0.00932 0.00933 3.13881 D28 -1.04825 0.00067 0.00000 0.01081 0.01083 -1.03741 D29 1.03640 0.00059 0.00000 0.01023 0.01025 1.04665 D30 0.92632 -0.00062 0.00000 -0.00990 -0.00992 0.91640 D31 3.03179 -0.00048 0.00000 -0.00841 -0.00843 3.02337 D32 -1.16675 -0.00055 0.00000 -0.00899 -0.00901 -1.17575 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.072766 0.001800 NO RMS Displacement 0.029416 0.001200 NO Predicted change in Energy=-9.854441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324645 -0.010416 -0.102400 2 6 0 -0.013274 0.567927 1.236204 3 6 0 1.121695 0.349515 1.921998 4 6 0 2.245068 -0.455894 1.442714 5 6 0 2.347280 -0.970501 0.205384 6 6 0 1.353259 -0.767094 -0.887307 7 1 0 1.001723 -1.719960 -1.298460 8 6 0 1.830109 0.165026 -1.993330 9 1 0 1.066282 0.278774 -2.771380 10 1 0 2.068069 1.157177 -1.594747 11 1 0 2.740429 -0.223425 -2.473335 12 1 0 3.238191 -1.548800 -0.051443 13 1 0 3.050212 -0.636433 2.152671 14 1 0 1.228877 0.791580 2.910931 15 1 0 -0.795626 1.177679 1.694700 16 6 0 -1.379289 -1.108827 -0.072737 17 1 0 -1.574067 -1.497564 -1.079072 18 1 0 -1.060729 -1.941379 0.563846 19 1 0 -2.331375 -0.732790 0.329909 20 1 0 -0.584491 0.766887 -0.829632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491071 0.000000 3 C 2.513888 1.343938 0.000000 4 C 3.031378 2.488165 1.462998 0.000000 5 C 2.855814 3.000260 2.488225 1.343969 0.000000 6 C 2.001000 2.856395 3.031935 2.514193 1.491115 7 H 2.472317 3.562185 3.829943 3.264629 2.152616 8 C 2.872170 3.740358 3.983175 3.516267 2.528088 9 H 3.023535 4.160502 4.694238 4.437101 3.473149 10 H 3.052123 3.562792 3.730340 3.443763 2.800972 11 H 3.880899 4.687194 4.718846 3.954094 2.808598 12 H 3.881111 4.087859 3.460871 2.100772 1.092755 13 H 4.106933 3.416920 2.178183 1.088526 2.097056 14 H 3.483789 2.097062 1.088530 2.178187 3.416978 15 H 2.205212 1.092744 2.100866 3.460907 4.087859 16 C 1.523043 2.528008 3.515771 3.982321 3.739492 17 H 2.174063 3.473158 4.436806 4.693641 4.159877 18 H 2.171249 2.801044 3.443218 3.729259 3.561689 19 H 2.176162 2.808349 3.953457 4.717927 4.686344 20 H 1.095713 2.152568 3.264465 3.829511 3.561608 6 7 8 9 10 6 C 0.000000 7 H 1.095708 0.000000 8 C 1.522997 2.173072 0.000000 9 H 2.173919 2.483666 1.096235 0.000000 10 H 2.171230 3.082660 1.095379 1.777535 0.000000 11 H 2.176074 2.577410 1.099991 1.773077 1.769193 12 H 2.205154 2.566346 2.948020 3.931319 3.327655 13 H 3.483991 4.156999 4.395488 5.387009 4.269050 14 H 4.107499 4.906975 4.980545 5.707720 4.597722 15 H 3.881573 4.537155 4.639129 4.921443 4.361379 16 C 2.871781 2.746835 3.951154 3.897298 4.397223 17 H 3.023176 2.594665 3.897241 3.604265 4.536377 18 H 3.051579 2.787637 4.396936 4.536187 4.904075 19 H 3.880634 3.838702 4.849893 4.710130 5.160560 20 H 2.472104 2.986684 2.747130 2.594936 2.788153 11 12 13 14 15 11 H 0.000000 12 H 2.805342 0.000000 13 H 4.654726 2.392879 0.000000 14 H 5.683779 4.276726 2.435455 0.000000 15 H 5.642631 5.172464 4.276822 2.393095 0.000000 16 C 4.849627 4.638443 4.979566 4.395037 2.948322 17 H 4.709805 4.921023 5.706983 5.386724 3.931501 18 H 5.159907 4.360437 4.596421 4.268509 3.328308 19 H 5.817286 5.641929 5.682712 4.654113 2.805543 20 H 3.838954 4.536616 4.906578 4.157009 2.566238 16 17 18 19 20 16 C 0.000000 17 H 1.096250 0.000000 18 H 1.095382 1.777545 0.000000 19 H 1.099997 1.773026 1.769168 0.000000 20 H 2.173223 2.483791 3.082741 2.577823 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2567195 2.0950151 1.3545570 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.7119679640 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.002858 0.000017 0.006696 Rot= 1.000000 -0.000190 -0.000047 -0.000347 Ang= -0.05 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 Symmetry not 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) = -312.007032958 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055002473 -0.024759396 -0.025894720 2 6 -0.000024374 0.000064996 0.000049807 3 6 0.000056034 0.000011616 0.000045105 4 6 -0.000020812 -0.000015199 0.000045548 5 6 0.000115525 -0.000070115 -0.000010386 6 6 -0.055085473 0.024750510 0.025782873 7 1 -0.000040747 -0.000003841 0.000028508 8 6 -0.000051538 0.000036817 0.000004304 9 1 -0.000004426 0.000012633 -0.000006241 10 1 0.000007311 0.000008655 0.000000014 11 1 -0.000005329 0.000001726 0.000000639 12 1 -0.000002889 0.000027127 0.000002091 13 1 0.000020262 -0.000000281 -0.000017571 14 1 -0.000018127 0.000011117 0.000000681 15 1 0.000001837 -0.000039410 0.000007447 16 6 0.000019484 -0.000024641 -0.000036622 17 1 0.000011997 -0.000004645 0.000002671 18 1 -0.000000708 -0.000004939 0.000010157 19 1 0.000006216 0.000000929 -0.000000045 20 1 0.000013284 -0.000003660 -0.000014261 ------------------------------------------------------------------- Cartesian Forces: Max 0.055085473 RMS 0.011986546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064116687 RMS 0.007169150 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.98D-05 DEPred=-9.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 7.0438D-01 2.9068D-01 Trust test= 1.01D+00 RLast= 9.69D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00388 0.00392 0.00920 0.01548 Eigenvalues --- 0.01918 0.02103 0.02565 0.02680 0.04723 Eigenvalues --- 0.05005 0.06876 0.06957 0.06977 0.07002 Eigenvalues --- 0.10120 0.12053 0.14197 0.14567 0.14825 Eigenvalues --- 0.15434 0.15631 0.15949 0.16022 0.16097 Eigenvalues --- 0.16209 0.16413 0.16646 0.19103 0.20666 Eigenvalues --- 0.21948 0.28465 0.29210 0.29528 0.31129 Eigenvalues --- 0.31706 0.33107 0.33350 0.34020 0.34043 Eigenvalues --- 0.34076 0.34230 0.34343 0.34475 0.34867 Eigenvalues --- 0.35025 0.35074 0.35147 0.36812 0.51693 Eigenvalues --- 0.56997 0.65572 1.333401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.23289200D-07 EMin= 2.56623697D-03 Quartic linear search produced a step of 0.03471. Iteration 1 RMS(Cart)= 0.00536317 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81772 0.00065 -0.00013 0.00031 0.00018 2.81790 R2 3.78134 -0.06412 0.00000 0.00000 0.00000 3.78134 R3 2.87813 -0.00000 -0.00013 0.00012 -0.00001 2.87813 R4 2.07060 0.00000 -0.00002 0.00005 0.00003 2.07063 R5 2.53968 -0.00078 -0.00004 0.00010 0.00006 2.53974 R6 2.06499 -0.00002 0.00004 -0.00005 -0.00001 2.06497 R7 2.76467 -0.00150 -0.00009 0.00015 0.00006 2.76472 R8 2.05702 0.00000 0.00001 0.00000 0.00001 2.05703 R9 2.53973 -0.00090 -0.00004 0.00007 0.00003 2.53976 R10 2.05702 0.00000 0.00001 0.00001 0.00001 2.05703 R11 2.81780 0.00054 -0.00012 0.00020 0.00008 2.81788 R12 2.06501 -0.00002 0.00004 -0.00006 -0.00002 2.06499 R13 2.07059 0.00001 -0.00002 0.00006 0.00004 2.07063 R14 2.87805 0.00002 -0.00013 0.00023 0.00009 2.87814 R15 2.07158 0.00001 -0.00001 0.00002 0.00002 2.07160 R16 2.06997 0.00001 -0.00000 0.00003 0.00002 2.06999 R17 2.07868 -0.00000 0.00003 -0.00001 0.00002 2.07870 R18 2.07161 -0.00000 -0.00001 -0.00001 -0.00001 2.07160 R19 2.06997 0.00001 -0.00000 0.00003 0.00002 2.07000 R20 2.07869 -0.00000 0.00003 -0.00002 0.00001 2.07871 A1 1.98980 0.00007 0.00029 -0.00014 0.00015 1.98994 A2 1.95003 -0.00001 0.00019 -0.00006 0.00013 1.95016 A3 1.93942 -0.00000 0.00021 -0.00019 0.00002 1.93944 A4 2.17904 -0.00270 0.00005 0.00033 0.00038 2.17941 A5 2.03041 0.00137 0.00000 -0.00025 -0.00024 2.03017 A6 2.07282 0.00135 -0.00005 -0.00008 -0.00013 2.07269 A7 2.17823 -0.00490 0.00003 0.00019 0.00022 2.17844 A8 2.07231 0.00243 -0.00000 -0.00023 -0.00023 2.07208 A9 2.03263 0.00247 -0.00003 0.00004 0.00001 2.03265 A10 2.17828 -0.00499 0.00003 0.00017 0.00020 2.17848 A11 2.03263 0.00252 -0.00003 0.00003 0.00001 2.03265 A12 2.07226 0.00248 -0.00000 -0.00021 -0.00021 2.07205 A13 2.17940 -0.00293 0.00007 0.00009 0.00015 2.17956 A14 2.07261 0.00146 -0.00006 0.00004 -0.00001 2.07260 A15 2.03025 0.00148 -0.00000 -0.00012 -0.00012 2.03013 A16 1.95004 -0.00003 0.00019 -0.00016 0.00003 1.95008 A17 1.98990 0.00009 0.00029 -0.00014 0.00015 1.99004 A18 1.93927 0.00002 0.00021 -0.00007 0.00013 1.93940 A19 1.93989 0.00001 0.00002 0.00003 0.00005 1.93994 A20 1.93705 0.00000 0.00004 -0.00003 0.00001 1.93705 A21 1.93893 -0.00000 -0.00002 0.00014 0.00013 1.93906 A22 1.89193 -0.00001 0.00001 -0.00009 -0.00008 1.89185 A23 1.87922 -0.00000 -0.00002 -0.00004 -0.00006 1.87916 A24 1.87430 -0.00000 -0.00003 -0.00003 -0.00005 1.87424 A25 1.94002 -0.00000 0.00002 -0.00007 -0.00005 1.93998 A26 1.93701 0.00000 0.00004 -0.00001 0.00002 1.93704 A27 1.93899 -0.00000 -0.00001 0.00010 0.00008 1.93908 A28 1.89192 0.00000 0.00001 -0.00005 -0.00004 1.89188 A29 1.87912 0.00001 -0.00003 0.00004 0.00001 1.87912 A30 1.87425 -0.00000 -0.00003 0.00000 -0.00003 1.87422 D1 1.87585 0.00007 0.00074 0.00379 0.00452 1.88038 D2 -1.21916 -0.00015 0.00052 0.00390 0.00442 -1.21473 D3 -2.19039 0.00012 0.00142 0.00336 0.00478 -2.18561 D4 0.99778 -0.00011 0.00121 0.00347 0.00468 1.00247 D5 3.13831 0.00003 0.00030 0.00149 0.00179 3.14010 D6 -1.03786 0.00002 0.00035 0.00137 0.00172 -1.03614 D7 1.04616 0.00002 0.00033 0.00143 0.00176 1.04792 D8 0.91588 -0.00001 -0.00037 0.00185 0.00148 0.91735 D9 3.02290 -0.00001 -0.00032 0.00172 0.00140 3.02430 D10 -1.17627 -0.00002 -0.00034 0.00178 0.00144 -1.17483 D11 0.03521 -0.00032 -0.00010 -0.00025 -0.00035 0.03486 D12 -3.09996 -0.00049 -0.00016 -0.00032 -0.00048 -3.10045 D13 3.12917 -0.00010 0.00011 -0.00036 -0.00025 3.12892 D14 -0.00600 -0.00027 0.00006 -0.00044 -0.00038 -0.00638 D15 0.12281 -0.00064 -0.00041 -0.00268 -0.00309 0.11971 D16 -3.02496 -0.00048 -0.00037 -0.00302 -0.00339 -3.02834 D17 -3.02508 -0.00048 -0.00036 -0.00261 -0.00297 -3.02804 D18 0.11035 -0.00031 -0.00031 -0.00295 -0.00326 0.10709 D19 0.03497 -0.00032 -0.00013 -0.00049 -0.00062 0.03436 D20 3.12870 -0.00009 0.00008 -0.00021 -0.00013 3.12857 D21 -3.10032 -0.00049 -0.00017 -0.00015 -0.00032 -3.10064 D22 -0.00659 -0.00026 0.00003 0.00014 0.00017 -0.00642 D23 -2.19007 0.00014 0.00145 0.00381 0.00526 -2.18481 D24 1.87628 0.00006 0.00077 0.00416 0.00493 1.88121 D25 0.99834 -0.00009 0.00125 0.00353 0.00478 1.00312 D26 -1.21849 -0.00017 0.00057 0.00388 0.00445 -1.21404 D27 3.13881 0.00003 0.00032 0.00108 0.00141 3.14022 D28 -1.03741 0.00003 0.00038 0.00097 0.00135 -1.03607 D29 1.04665 0.00003 0.00036 0.00101 0.00137 1.04802 D30 0.91640 -0.00002 -0.00034 0.00147 0.00113 0.91753 D31 3.02337 -0.00002 -0.00029 0.00136 0.00107 3.02443 D32 -1.17575 -0.00002 -0.00031 0.00140 0.00109 -1.17467 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.012680 0.001800 NO RMS Displacement 0.005363 0.001200 NO Predicted change in Energy=-7.754472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323588 -0.009216 -0.101178 2 6 0 -0.013665 0.565303 1.239513 3 6 0 1.121679 0.347615 1.924982 4 6 0 2.247336 -0.453551 1.443857 5 6 0 2.350072 -0.967245 0.206173 6 6 0 1.353867 -0.767701 -0.885300 7 1 0 1.001890 -1.722009 -1.292769 8 6 0 1.827893 0.161429 -1.995113 9 1 0 1.061927 0.273448 -2.771320 10 1 0 2.067244 1.154560 -1.599787 11 1 0 2.736757 -0.228431 -2.476750 12 1 0 3.242846 -1.542090 -0.051895 13 1 0 3.054144 -0.631370 2.152619 14 1 0 1.227332 0.787177 2.915199 15 1 0 -0.797645 1.171569 1.699829 16 6 0 -1.380010 -1.106034 -0.076376 17 1 0 -1.572153 -1.493053 -1.083872 18 1 0 -1.064742 -1.940004 0.560012 19 1 0 -2.332822 -0.729169 0.323787 20 1 0 -0.580666 0.770255 -0.827095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491167 0.000000 3 C 2.514250 1.343972 0.000000 4 C 3.032197 2.488361 1.463028 0.000000 5 C 2.856702 3.000624 2.488394 1.343985 0.000000 6 C 2.001000 2.856899 3.032412 2.514349 1.491160 7 H 2.471931 3.560281 3.827742 3.263318 2.152694 8 C 2.871408 3.743963 3.987549 3.518615 2.528288 9 H 3.021458 4.162795 4.697268 4.438630 3.473342 10 H 3.052259 3.569178 3.737546 3.447060 2.800632 11 H 3.880349 4.690996 4.723934 3.957445 2.809529 12 H 3.882213 4.088239 3.460978 2.100769 1.092744 13 H 4.108011 3.417198 2.178222 1.088532 2.096945 14 H 3.483982 2.096956 1.088535 2.178224 3.417215 15 H 2.205132 1.092737 2.100810 3.460989 4.088234 16 C 1.523040 2.528207 3.518093 3.986788 3.743342 17 H 2.174022 3.473303 4.438242 4.696645 4.162276 18 H 2.171272 2.800544 3.446270 3.736386 3.568252 19 H 2.176223 2.809395 3.956876 4.723173 4.690417 20 H 1.095728 2.152757 3.263515 3.827861 3.560306 6 7 8 9 10 6 C 0.000000 7 H 1.095729 0.000000 8 C 1.523046 2.173225 0.000000 9 H 2.174004 2.484264 1.096243 0.000000 10 H 2.171287 3.082838 1.095391 1.777501 0.000000 11 H 2.176215 2.577276 1.100000 1.773051 1.769174 12 H 2.205104 2.567883 2.946212 3.930377 3.324144 13 H 3.484033 4.155952 4.397261 5.388210 4.271307 14 H 4.108217 4.904471 4.986321 5.712073 4.607116 15 H 3.882353 4.535059 4.643967 4.925018 4.369822 16 C 2.871046 2.744537 3.946980 3.889569 4.394841 17 H 3.021118 2.592635 3.889471 3.592545 4.530037 18 H 3.051703 2.784114 4.394545 4.529886 4.904120 19 H 3.880083 3.836573 4.845824 4.702047 5.158406 20 H 2.472067 2.988765 2.745194 2.593249 2.784990 11 12 13 14 15 11 H 0.000000 12 H 2.803881 0.000000 13 H 4.657698 2.392676 0.000000 14 H 5.690601 4.276847 2.435374 0.000000 15 H 5.647638 5.172818 4.276902 2.392784 0.000000 16 C 4.845591 4.643440 4.985524 4.396817 2.946443 17 H 4.701711 4.924591 5.711392 5.387869 3.930529 18 H 5.157791 4.368991 4.605881 4.270600 3.324516 19 H 5.813293 5.647127 5.689780 4.657190 2.804115 20 H 3.837191 4.535098 4.904599 4.156189 2.567776 16 17 18 19 20 16 C 0.000000 17 H 1.096244 0.000000 18 H 1.095395 1.777523 0.000000 19 H 1.100004 1.773031 1.769167 0.000000 20 H 2.173244 2.484259 3.082840 2.577373 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2550070 2.0971188 1.3525010 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6727013907 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000505 0.000068 0.000978 Rot= 1.000000 -0.000020 -0.000002 -0.000024 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) = -312.007033825 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055033684 -0.024865527 -0.025760412 2 6 -0.000031267 0.000013122 0.000011519 3 6 0.000024578 -0.000011490 0.000008965 4 6 -0.000004333 0.000019280 0.000013504 5 6 0.000043338 -0.000025376 -0.000012370 6 6 -0.055046683 0.024868720 0.025735931 7 1 0.000000819 -0.000006156 0.000004583 8 6 -0.000014914 0.000003648 0.000006618 9 1 -0.000003435 0.000000846 -0.000000387 10 1 -0.000001212 0.000003222 0.000001436 11 1 -0.000004538 -0.000000049 0.000003320 12 1 -0.000004094 0.000006565 0.000000818 13 1 0.000002316 -0.000005256 -0.000005309 14 1 -0.000007031 0.000003490 -0.000002770 15 1 0.000004735 -0.000005139 0.000000357 16 6 -0.000000597 -0.000002468 -0.000004702 17 1 0.000003056 -0.000000211 -0.000002299 18 1 0.000002410 -0.000001196 0.000000005 19 1 0.000004388 -0.000000878 -0.000001266 20 1 -0.000001219 0.000004852 0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.055046683 RMS 0.011987170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064051674 RMS 0.007161575 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.67D-07 DEPred=-7.75D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.57D-02 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00388 0.00394 0.00921 0.01563 Eigenvalues --- 0.01922 0.02112 0.02565 0.02694 0.04764 Eigenvalues --- 0.05004 0.06884 0.06957 0.06977 0.07002 Eigenvalues --- 0.10137 0.12061 0.14170 0.14561 0.14827 Eigenvalues --- 0.15445 0.15623 0.15947 0.16021 0.16099 Eigenvalues --- 0.16209 0.16403 0.16650 0.19008 0.20639 Eigenvalues --- 0.21948 0.28469 0.29203 0.29555 0.31079 Eigenvalues --- 0.31681 0.33109 0.33347 0.34021 0.34045 Eigenvalues --- 0.34076 0.34231 0.34345 0.34475 0.34857 Eigenvalues --- 0.35020 0.35074 0.35140 0.36800 0.51691 Eigenvalues --- 0.56396 0.60839 1.301471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.51413669D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62177 -0.62177 Iteration 1 RMS(Cart)= 0.00391367 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81790 0.00054 0.00011 -0.00009 0.00002 2.81791 R2 3.78134 -0.06405 0.00000 0.00000 -0.00000 3.78134 R3 2.87813 -0.00000 -0.00000 -0.00000 -0.00001 2.87812 R4 2.07063 0.00000 0.00002 0.00002 0.00004 2.07067 R5 2.53974 -0.00087 0.00004 -0.00002 0.00002 2.53976 R6 2.06497 -0.00001 -0.00001 0.00001 -0.00000 2.06497 R7 2.76472 -0.00156 0.00003 -0.00004 -0.00001 2.76471 R8 2.05703 -0.00000 0.00001 -0.00001 -0.00001 2.05702 R9 2.53976 -0.00091 0.00002 -0.00001 0.00001 2.53977 R10 2.05703 -0.00000 0.00001 -0.00001 -0.00000 2.05703 R11 2.81788 0.00052 0.00005 -0.00003 0.00002 2.81791 R12 2.06499 -0.00001 -0.00001 0.00000 -0.00001 2.06498 R13 2.07063 0.00000 0.00002 0.00002 0.00005 2.07067 R14 2.87814 -0.00001 0.00006 -0.00009 -0.00003 2.87811 R15 2.07160 0.00000 0.00001 -0.00001 0.00000 2.07160 R16 2.06999 0.00000 0.00001 -0.00000 0.00001 2.07000 R17 2.07870 -0.00000 0.00001 -0.00002 -0.00001 2.07869 R18 2.07160 0.00000 -0.00001 0.00001 0.00000 2.07160 R19 2.07000 0.00000 0.00002 -0.00001 0.00001 2.07001 R20 2.07871 -0.00000 0.00001 -0.00001 -0.00001 2.07870 A1 1.98994 0.00003 0.00009 0.00006 0.00015 1.99010 A2 1.95016 -0.00001 0.00008 -0.00029 -0.00021 1.94995 A3 1.93944 -0.00000 0.00001 -0.00012 -0.00011 1.93933 A4 2.17941 -0.00276 0.00023 0.00001 0.00024 2.17966 A5 2.03017 0.00139 -0.00015 -0.00001 -0.00016 2.03001 A6 2.07269 0.00137 -0.00008 0.00003 -0.00006 2.07264 A7 2.17844 -0.00493 0.00013 0.00003 0.00016 2.17860 A8 2.07208 0.00246 -0.00014 -0.00002 -0.00016 2.07192 A9 2.03265 0.00247 0.00001 -0.00001 -0.00000 2.03265 A10 2.17848 -0.00497 0.00012 -0.00000 0.00012 2.17860 A11 2.03265 0.00249 0.00001 -0.00000 0.00000 2.03265 A12 2.07205 0.00248 -0.00013 0.00001 -0.00013 2.07192 A13 2.17956 -0.00283 0.00010 0.00005 0.00015 2.17971 A14 2.07260 0.00141 -0.00001 0.00001 0.00000 2.07260 A15 2.03013 0.00142 -0.00008 -0.00005 -0.00013 2.03000 A16 1.95008 -0.00002 0.00002 -0.00021 -0.00019 1.94989 A17 1.99004 0.00004 0.00009 0.00004 0.00013 1.99018 A18 1.93940 0.00000 0.00008 -0.00017 -0.00009 1.93931 A19 1.93994 -0.00000 0.00003 -0.00007 -0.00004 1.93991 A20 1.93705 0.00000 0.00000 0.00002 0.00003 1.93708 A21 1.93906 -0.00000 0.00008 -0.00004 0.00004 1.93910 A22 1.89185 0.00000 -0.00005 0.00002 -0.00003 1.89182 A23 1.87916 0.00000 -0.00004 0.00003 -0.00001 1.87915 A24 1.87424 0.00000 -0.00003 0.00005 0.00001 1.87426 A25 1.93998 -0.00000 -0.00003 -0.00002 -0.00005 1.93992 A26 1.93704 -0.00000 0.00001 0.00002 0.00003 1.93707 A27 1.93908 -0.00000 0.00005 -0.00002 0.00003 1.93911 A28 1.89188 0.00000 -0.00003 -0.00000 -0.00003 1.89185 A29 1.87912 0.00000 0.00001 -0.00001 -0.00000 1.87912 A30 1.87422 0.00000 -0.00002 0.00003 0.00002 1.87424 D1 1.88038 0.00009 0.00281 0.00106 0.00387 1.88424 D2 -1.21473 -0.00011 0.00275 0.00040 0.00315 -1.21158 D3 -2.18561 0.00010 0.00297 0.00069 0.00367 -2.18194 D4 1.00247 -0.00010 0.00291 0.00004 0.00295 1.00542 D5 3.14010 0.00000 0.00112 -0.00100 0.00011 3.14021 D6 -1.03614 0.00000 0.00107 -0.00101 0.00007 -1.03607 D7 1.04792 0.00000 0.00109 -0.00096 0.00013 1.04805 D8 0.91735 -0.00000 0.00092 -0.00055 0.00037 0.91772 D9 3.02430 -0.00000 0.00087 -0.00055 0.00032 3.02462 D10 -1.17483 -0.00000 0.00090 -0.00051 0.00038 -1.17444 D11 0.03486 -0.00026 -0.00022 -0.00026 -0.00048 0.03438 D12 -3.10045 -0.00042 -0.00030 -0.00033 -0.00063 -3.10108 D13 3.12892 -0.00005 -0.00016 0.00041 0.00025 3.12918 D14 -0.00638 -0.00021 -0.00024 0.00034 0.00010 -0.00628 D15 0.11971 -0.00057 -0.00192 -0.00026 -0.00218 0.11753 D16 -3.02834 -0.00041 -0.00211 0.00025 -0.00185 -3.03020 D17 -3.02804 -0.00041 -0.00184 -0.00019 -0.00203 -3.03007 D18 0.10709 -0.00025 -0.00203 0.00032 -0.00170 0.10538 D19 0.03436 -0.00026 -0.00039 0.00011 -0.00028 0.03408 D20 3.12857 -0.00006 -0.00008 0.00046 0.00038 3.12895 D21 -3.10064 -0.00042 -0.00020 -0.00041 -0.00061 -3.10125 D22 -0.00642 -0.00022 0.00011 -0.00006 0.00005 -0.00637 D23 -2.18481 0.00010 0.00327 0.00009 0.00336 -2.18145 D24 1.88121 0.00008 0.00306 0.00047 0.00353 1.88474 D25 1.00312 -0.00010 0.00297 -0.00026 0.00271 1.00583 D26 -1.21404 -0.00012 0.00276 0.00012 0.00288 -1.21116 D27 3.14022 0.00000 0.00088 -0.00072 0.00016 3.14038 D28 -1.03607 0.00000 0.00084 -0.00072 0.00012 -1.03595 D29 1.04802 0.00000 0.00085 -0.00067 0.00018 1.04819 D30 0.91753 -0.00000 0.00070 -0.00032 0.00039 0.91792 D31 3.02443 -0.00000 0.00066 -0.00032 0.00034 3.02478 D32 -1.17467 -0.00000 0.00068 -0.00028 0.00040 -1.17427 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008952 0.001800 NO RMS Displacement 0.003914 0.001200 NO Predicted change in Energy=-1.892866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322771 -0.008562 -0.100155 2 6 0 -0.013992 0.563180 1.241998 3 6 0 1.121728 0.346290 1.927119 4 6 0 2.249089 -0.451654 1.444650 5 6 0 2.352161 -0.964759 0.206745 6 6 0 1.354403 -0.768105 -0.883853 7 1 0 1.002595 -1.723601 -1.288742 8 6 0 1.826323 0.158763 -1.996430 9 1 0 1.059094 0.268711 -2.771689 10 1 0 2.065814 1.152897 -1.603699 11 1 0 2.734607 -0.231743 -2.478629 12 1 0 3.246125 -1.537372 -0.052136 13 1 0 3.056929 -0.627755 2.152663 14 1 0 1.226349 0.784215 2.918166 15 1 0 -0.799053 1.167185 1.703441 16 6 0 -1.380737 -1.103960 -0.079041 17 1 0 -1.571719 -1.488883 -1.087560 18 1 0 -1.067671 -1.939539 0.556332 19 1 0 -2.333702 -0.726525 0.320209 20 1 0 -0.577873 0.772699 -0.824877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491176 0.000000 3 C 2.514426 1.343984 0.000000 4 C 3.032691 2.488472 1.463022 0.000000 5 C 2.857230 3.000838 2.488474 1.343990 0.000000 6 C 2.001000 2.857283 3.032751 2.514464 1.491173 7 H 2.471981 3.559137 3.826278 3.262365 2.152591 8 C 2.870968 3.746695 3.990722 3.520280 2.528396 9 H 3.020517 4.165082 4.699866 4.439879 3.473404 10 H 3.052044 3.573703 3.742806 3.449726 2.800744 11 H 3.880015 4.693588 4.727169 3.959319 2.809771 12 H 3.882858 4.088455 3.461026 2.100770 1.092738 13 H 4.108644 3.417337 2.178219 1.088531 2.096870 14 H 3.484039 2.096865 1.088530 2.178215 3.417334 15 H 2.205036 1.092737 2.100786 3.461038 4.088452 16 C 1.523035 2.528337 3.519977 3.990335 3.746409 17 H 2.173981 3.473373 4.439686 4.699628 4.164946 18 H 2.171295 2.800710 3.449281 3.742166 3.573187 19 H 2.176240 2.809642 3.958925 4.726721 4.693287 20 H 1.095750 2.152633 3.262507 3.826422 3.559228 6 7 8 9 10 6 C 0.000000 7 H 1.095753 0.000000 8 C 1.523030 2.173164 0.000000 9 H 2.173964 2.484277 1.096245 0.000000 10 H 2.171298 3.082835 1.095398 1.777490 0.000000 11 H 2.176226 2.577080 1.099996 1.773043 1.769185 12 H 2.205026 2.568522 2.944994 3.929505 3.322353 13 H 3.484066 4.155049 4.398633 5.389270 4.273557 14 H 4.108703 4.902783 4.990432 5.715607 4.613881 15 H 3.882887 4.533844 4.647425 4.928160 4.375483 16 C 2.870803 2.743648 3.944120 3.884245 4.392801 17 H 3.020465 2.592809 3.884259 3.584216 4.525158 18 H 3.051694 2.781534 4.392569 4.524956 4.903838 19 H 3.879899 3.835852 4.843176 4.696956 5.156490 20 H 2.472093 2.990746 2.744013 2.593018 2.782120 11 12 13 14 15 11 H 0.000000 12 H 2.802532 0.000000 13 H 4.659355 2.392558 0.000000 14 H 5.694947 4.276910 2.435298 0.000000 15 H 5.650971 5.173021 4.276939 2.392588 0.000000 16 C 4.843021 4.647196 4.990005 4.398335 2.945115 17 H 4.696799 4.928091 5.715328 5.389064 3.929555 18 H 5.156053 4.375022 4.613174 4.273128 3.322612 19 H 5.810858 5.650716 5.694431 4.658935 2.802609 20 H 3.836186 4.533930 4.902937 4.155204 2.568450 16 17 18 19 20 16 C 0.000000 17 H 1.096245 0.000000 18 H 1.095400 1.777509 0.000000 19 H 1.100000 1.773027 1.769178 0.000000 20 H 2.173181 2.484249 3.082836 2.577175 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2538093 2.0985714 1.3509258 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6437148838 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000377 0.000005 0.000736 Rot= 1.000000 -0.000012 -0.000005 -0.000029 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) = -312.007034019 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055015317 -0.024907017 -0.025711544 2 6 -0.000005005 -0.000001707 -0.000000618 3 6 0.000004034 -0.000006536 -0.000002620 4 6 -0.000003240 0.000005522 -0.000000722 5 6 0.000004224 -0.000000895 -0.000003686 6 6 -0.055015306 0.024906585 0.025715260 7 1 0.000003252 -0.000002258 0.000000177 8 6 -0.000002434 0.000003269 0.000002722 9 1 -0.000001148 0.000000981 -0.000000572 10 1 -0.000000738 0.000000340 -0.000000655 11 1 -0.000000765 0.000000362 0.000000577 12 1 -0.000000267 0.000000759 -0.000000436 13 1 0.000000327 0.000001390 0.000000233 14 1 0.000000907 0.000000933 0.000000844 15 1 0.000000879 -0.000001599 0.000001749 16 6 0.000001093 0.000000358 0.000000468 17 1 0.000000732 -0.000000867 -0.000000707 18 1 0.000000852 0.000000331 -0.000000465 19 1 0.000000514 -0.000000359 -0.000000069 20 1 -0.000003228 0.000000406 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.055015317 RMS 0.011983617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064029214 RMS 0.007158944 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 10 out of 21 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= -1.94D-07 DEPred=-1.89D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-02 DXMaxT set to 4.19D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00235 0.00388 0.00395 0.00923 0.01568 Eigenvalues --- 0.01922 0.02113 0.02563 0.02700 0.04619 Eigenvalues --- 0.05005 0.06871 0.06958 0.06978 0.07002 Eigenvalues --- 0.10134 0.12080 0.14158 0.14566 0.14823 Eigenvalues --- 0.15449 0.15619 0.15944 0.16022 0.16097 Eigenvalues --- 0.16209 0.16374 0.16644 0.18897 0.20784 Eigenvalues --- 0.21948 0.28475 0.29196 0.29559 0.31186 Eigenvalues --- 0.31676 0.33116 0.33348 0.34023 0.34044 Eigenvalues --- 0.34076 0.34231 0.34347 0.34476 0.34857 Eigenvalues --- 0.35014 0.35074 0.35136 0.36832 0.51669 Eigenvalues --- 0.55072 0.59320 1.286491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.22291774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21589 -0.19111 -0.02478 Iteration 1 RMS(Cart)= 0.00097930 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81791 0.00052 0.00001 -0.00002 -0.00001 2.81790 R2 3.78134 -0.06403 -0.00000 0.00000 -0.00000 3.78134 R3 2.87812 -0.00000 -0.00000 -0.00001 -0.00001 2.87811 R4 2.07067 0.00000 0.00001 0.00000 0.00001 2.07068 R5 2.53976 -0.00091 0.00001 -0.00001 0.00000 2.53976 R6 2.06497 -0.00000 -0.00000 0.00000 0.00000 2.06498 R7 2.76471 -0.00158 -0.00000 -0.00003 -0.00003 2.76469 R8 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05703 R9 2.53977 -0.00092 0.00000 -0.00001 -0.00001 2.53977 R10 2.05703 0.00000 -0.00000 0.00000 0.00000 2.05703 R11 2.81791 0.00051 0.00001 -0.00003 -0.00002 2.81789 R12 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R13 2.07067 0.00000 0.00001 0.00000 0.00001 2.07069 R14 2.87811 -0.00000 -0.00000 0.00001 0.00001 2.87812 R15 2.07160 0.00000 0.00000 0.00000 0.00000 2.07161 R16 2.07000 -0.00000 0.00000 -0.00000 -0.00000 2.07000 R17 2.07869 -0.00000 -0.00000 0.00000 -0.00000 2.07869 R18 2.07160 0.00000 -0.00000 0.00000 0.00000 2.07160 R19 2.07001 -0.00000 0.00000 -0.00000 -0.00000 2.07000 R20 2.07870 -0.00000 -0.00000 0.00000 0.00000 2.07870 A1 1.99010 0.00000 0.00004 -0.00002 0.00001 1.99011 A2 1.94995 -0.00000 -0.00004 0.00001 -0.00004 1.94991 A3 1.93933 -0.00000 -0.00002 -0.00003 -0.00005 1.93928 A4 2.17966 -0.00277 0.00006 0.00001 0.00007 2.17973 A5 2.03001 0.00139 -0.00004 0.00000 -0.00004 2.02998 A6 2.07264 0.00138 -0.00002 -0.00001 -0.00003 2.07261 A7 2.17860 -0.00495 0.00004 -0.00000 0.00004 2.17865 A8 2.07192 0.00248 -0.00004 0.00001 -0.00003 2.07189 A9 2.03265 0.00247 0.00000 -0.00001 -0.00001 2.03263 A10 2.17860 -0.00496 0.00003 -0.00001 0.00003 2.17863 A11 2.03265 0.00248 0.00000 -0.00001 -0.00001 2.03264 A12 2.07192 0.00249 -0.00003 0.00002 -0.00001 2.07190 A13 2.17971 -0.00279 0.00004 0.00000 0.00004 2.17975 A14 2.07260 0.00139 0.00000 0.00000 0.00000 2.07260 A15 2.03000 0.00140 -0.00003 -0.00001 -0.00004 2.02996 A16 1.94989 -0.00000 -0.00004 -0.00001 -0.00005 1.94984 A17 1.99018 0.00000 0.00003 -0.00004 -0.00001 1.99017 A18 1.93931 0.00000 -0.00002 -0.00001 -0.00002 1.93928 A19 1.93991 0.00000 -0.00001 0.00000 -0.00000 1.93990 A20 1.93708 0.00000 0.00001 0.00000 0.00001 1.93709 A21 1.93910 -0.00000 0.00001 -0.00001 0.00000 1.93910 A22 1.89182 -0.00000 -0.00001 -0.00000 -0.00001 1.89181 A23 1.87915 0.00000 -0.00000 0.00000 -0.00000 1.87915 A24 1.87426 0.00000 0.00000 -0.00000 0.00000 1.87426 A25 1.93992 -0.00000 -0.00001 0.00000 -0.00001 1.93992 A26 1.93707 -0.00000 0.00001 -0.00000 0.00001 1.93708 A27 1.93911 -0.00000 0.00001 -0.00001 -0.00000 1.93911 A28 1.89185 0.00000 -0.00001 0.00000 -0.00001 1.89185 A29 1.87912 0.00000 -0.00000 0.00000 0.00000 1.87912 A30 1.87424 0.00000 0.00000 0.00001 0.00001 1.87425 D1 1.88424 0.00009 0.00095 0.00009 0.00103 1.88528 D2 -1.21158 -0.00009 0.00079 0.00008 0.00086 -1.21072 D3 -2.18194 0.00009 0.00091 0.00003 0.00095 -2.18099 D4 1.00542 -0.00009 0.00075 0.00002 0.00078 1.00620 D5 3.14021 0.00000 0.00007 0.00001 0.00008 3.14029 D6 -1.03607 -0.00000 0.00006 0.00001 0.00007 -1.03600 D7 1.04805 0.00000 0.00007 0.00001 0.00008 1.04813 D8 0.91772 0.00000 0.00012 0.00004 0.00016 0.91788 D9 3.02462 0.00000 0.00010 0.00004 0.00015 3.02477 D10 -1.17444 0.00000 0.00012 0.00004 0.00016 -1.17428 D11 0.03438 -0.00022 -0.00011 -0.00003 -0.00014 0.03424 D12 -3.10108 -0.00038 -0.00015 -0.00002 -0.00017 -3.10125 D13 3.12918 -0.00004 0.00005 -0.00002 0.00003 3.12921 D14 -0.00628 -0.00019 0.00001 -0.00001 -0.00000 -0.00628 D15 0.11753 -0.00052 -0.00055 -0.00004 -0.00058 0.11695 D16 -3.03020 -0.00037 -0.00048 -0.00001 -0.00050 -3.03070 D17 -3.03007 -0.00037 -0.00051 -0.00004 -0.00055 -3.03063 D18 0.10538 -0.00022 -0.00045 -0.00002 -0.00047 0.10492 D19 0.03408 -0.00023 -0.00008 0.00006 -0.00002 0.03406 D20 3.12895 -0.00004 0.00008 0.00006 0.00014 3.12909 D21 -3.10125 -0.00037 -0.00014 0.00003 -0.00011 -3.10136 D22 -0.00637 -0.00019 0.00001 0.00004 0.00005 -0.00633 D23 -2.18145 0.00009 0.00086 -0.00011 0.00074 -2.18071 D24 1.88474 0.00009 0.00088 -0.00006 0.00082 1.88557 D25 1.00583 -0.00009 0.00070 -0.00011 0.00059 1.00642 D26 -1.21116 -0.00010 0.00073 -0.00006 0.00067 -1.21049 D27 3.14038 -0.00000 0.00007 -0.00001 0.00006 3.14044 D28 -1.03595 -0.00000 0.00006 -0.00001 0.00005 -1.03590 D29 1.04819 -0.00000 0.00007 -0.00001 0.00006 1.04826 D30 0.91792 0.00000 0.00011 0.00004 0.00015 0.91807 D31 3.02478 0.00000 0.00010 0.00004 0.00014 3.02492 D32 -1.17427 0.00000 0.00011 0.00004 0.00015 -1.17411 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-1.387133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322572 -0.008418 -0.099913 2 6 0 -0.014074 0.562609 1.242602 3 6 0 1.121752 0.345952 1.927623 4 6 0 2.249546 -0.451150 1.444816 5 6 0 2.352679 -0.964142 0.206873 6 6 0 1.354533 -0.768238 -0.883489 7 1 0 1.002825 -1.724037 -1.287766 8 6 0 1.825945 0.158103 -1.996726 9 1 0 1.058417 0.267562 -2.771760 10 1 0 2.065468 1.152473 -1.604614 11 1 0 2.734093 -0.232555 -2.479058 12 1 0 3.246935 -1.536207 -0.052212 13 1 0 3.057662 -0.626761 2.152635 14 1 0 1.226123 0.783465 2.918880 15 1 0 -0.799418 1.166006 1.704362 16 6 0 -1.380954 -1.103426 -0.079697 17 1 0 -1.571637 -1.487867 -1.088458 18 1 0 -1.068479 -1.939383 0.555467 19 1 0 -2.333952 -0.725791 0.319286 20 1 0 -0.577194 0.773287 -0.824336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491171 0.000000 3 C 2.514469 1.343984 0.000000 4 C 3.032819 2.488488 1.463008 0.000000 5 C 2.857359 3.000870 2.488475 1.343987 0.000000 6 C 2.001000 2.857359 3.032814 2.514478 1.491162 7 H 2.472048 3.558875 3.825928 3.262140 2.152555 8 C 2.870846 3.747338 3.991452 3.520631 2.528386 9 H 3.020276 4.165621 4.700464 4.440141 3.473394 10 H 3.051971 3.574782 3.744032 3.450292 2.800721 11 H 3.879919 4.694195 4.727912 3.959717 2.809791 12 H 3.883015 4.088490 3.461023 2.100769 1.092739 13 H 4.108809 3.417356 2.178199 1.088531 2.096859 14 H 3.484056 2.096848 1.088531 2.178195 3.417344 15 H 2.205008 1.092738 2.100769 3.461032 4.088487 16 C 1.523031 2.528341 3.520450 3.991257 3.747204 17 H 2.173972 3.473370 4.440043 4.700393 4.165625 18 H 2.171296 2.800695 3.450026 3.743670 3.574484 19 H 2.176235 2.809684 3.959453 4.727652 4.694035 20 H 1.095757 2.152608 3.262256 3.826063 3.558962 6 7 8 9 10 6 C 0.000000 7 H 1.095760 0.000000 8 C 1.523034 2.173154 0.000000 9 H 2.173967 2.484310 1.096247 0.000000 10 H 2.171308 3.082841 1.095397 1.777484 0.000000 11 H 2.176231 2.577011 1.099996 1.773043 1.769185 12 H 2.204991 2.568639 2.944662 3.929267 3.321870 13 H 3.484066 4.154844 4.398902 5.389477 4.273996 14 H 4.108806 4.902376 4.991397 5.716438 4.615480 15 H 3.883012 4.533570 4.648274 4.928938 4.376880 16 C 2.870771 2.743536 3.943432 3.882956 4.392297 17 H 3.020323 2.592944 3.883005 3.582209 4.523974 18 H 3.051748 2.781040 4.392132 4.523797 4.903789 19 H 3.879870 3.835778 4.842512 4.695688 5.155983 20 H 2.472118 2.991296 2.743725 2.592961 2.781416 11 12 13 14 15 11 H 0.000000 12 H 2.802160 0.000000 13 H 4.659687 2.392544 0.000000 14 H 5.695964 4.276909 2.435242 0.000000 15 H 5.651786 5.173054 4.276919 2.392532 0.000000 16 C 4.842413 4.648163 4.991175 4.398713 2.944719 17 H 4.695625 4.928974 5.716345 5.389357 3.929276 18 H 5.155692 4.376600 4.615080 4.273737 3.322016 19 H 5.810258 5.651645 5.695655 4.659386 2.802164 20 H 3.835942 4.533642 4.902517 4.154963 2.568643 16 17 18 19 20 16 C 0.000000 17 H 1.096246 0.000000 18 H 1.095398 1.777505 0.000000 19 H 1.100000 1.773028 1.769183 0.000000 20 H 2.173147 2.484249 3.082822 2.577072 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2535530 2.0989284 1.3505362 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.6374520800 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.21D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000093 -0.000007 0.000176 Rot= 1.000000 -0.000003 -0.000002 -0.000007 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) = -312.007034033 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055008229 -0.024921368 -0.025700723 2 6 -0.000001283 0.000000775 0.000000774 3 6 -0.000001517 -0.000000928 -0.000000871 4 6 0.000001814 0.000001298 -0.000001693 5 6 0.000001415 -0.000000115 0.000000794 6 6 -0.055008088 0.024921680 0.025701358 7 1 0.000000695 -0.000000166 -0.000000514 8 6 -0.000001146 0.000000326 0.000000323 9 1 -0.000000429 0.000000375 -0.000000211 10 1 -0.000000699 0.000000407 0.000000031 11 1 -0.000000251 0.000000678 -0.000000227 12 1 0.000000312 0.000000402 -0.000000475 13 1 -0.000000002 0.000000871 0.000000445 14 1 0.000000626 -0.000000100 0.000000341 15 1 -0.000000220 -0.000000960 0.000000676 16 6 0.000000512 -0.000000335 -0.000000218 17 1 0.000000006 -0.000000805 0.000000177 18 1 0.000000332 -0.000000747 -0.000000025 19 1 -0.000000094 -0.000001049 0.000000189 20 1 -0.000000211 -0.000000240 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.055008229 RMS 0.011982659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064026007 RMS 0.007158561 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.40D-08 DEPred=-1.39D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.59D-03 DXMaxT set to 4.19D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00231 0.00388 0.00396 0.00917 0.01570 Eigenvalues --- 0.01923 0.02114 0.02562 0.02704 0.04616 Eigenvalues --- 0.05005 0.06868 0.06957 0.06979 0.07002 Eigenvalues --- 0.10129 0.12087 0.14176 0.14565 0.14779 Eigenvalues --- 0.15452 0.15625 0.15927 0.16020 0.16098 Eigenvalues --- 0.16209 0.16381 0.16624 0.18851 0.20951 Eigenvalues --- 0.21944 0.28473 0.29185 0.29588 0.31232 Eigenvalues --- 0.31671 0.33130 0.33351 0.34023 0.34043 Eigenvalues --- 0.34081 0.34230 0.34349 0.34475 0.34860 Eigenvalues --- 0.35012 0.35074 0.35137 0.36875 0.51676 Eigenvalues --- 0.54861 0.59163 1.281921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.20206905D-06. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.26800 -0.26800 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026195 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81790 0.00052 -0.00000 0.00000 -0.00000 2.81790 R2 3.78134 -0.06403 -0.00000 0.00000 -0.00000 3.78134 R3 2.87811 0.00000 -0.00000 0.00000 0.00000 2.87811 R4 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R5 2.53976 -0.00091 0.00000 -0.00000 -0.00000 2.53976 R6 2.06498 -0.00000 0.00000 0.00000 0.00000 2.06498 R7 2.76469 -0.00158 -0.00001 0.00001 -0.00000 2.76469 R8 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R9 2.53977 -0.00092 -0.00000 -0.00000 -0.00000 2.53976 R10 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R11 2.81789 0.00052 -0.00001 0.00001 0.00000 2.81789 R12 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R13 2.07069 0.00000 0.00000 0.00000 0.00000 2.07069 R14 2.87812 -0.00000 0.00000 -0.00000 -0.00000 2.87812 R15 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 R16 2.07000 -0.00000 -0.00000 0.00000 0.00000 2.07000 R17 2.07869 0.00000 -0.00000 0.00000 0.00000 2.07869 R18 2.07160 0.00000 0.00000 -0.00000 -0.00000 2.07160 R19 2.07000 -0.00000 -0.00000 0.00000 0.00000 2.07000 R20 2.07870 0.00000 0.00000 0.00000 0.00000 2.07870 A1 1.99011 0.00000 0.00000 0.00001 0.00001 1.99012 A2 1.94991 -0.00000 -0.00001 -0.00000 -0.00001 1.94990 A3 1.93928 -0.00000 -0.00001 0.00000 -0.00001 1.93927 A4 2.17973 -0.00278 0.00002 -0.00001 0.00001 2.17974 A5 2.02998 0.00140 -0.00001 0.00001 -0.00001 2.02997 A6 2.07261 0.00139 -0.00001 0.00000 -0.00000 2.07260 A7 2.17865 -0.00496 0.00001 -0.00000 0.00001 2.17866 A8 2.07189 0.00248 -0.00001 0.00001 -0.00000 2.07189 A9 2.03263 0.00248 -0.00000 -0.00000 -0.00001 2.03262 A10 2.17863 -0.00496 0.00001 -0.00000 0.00001 2.17863 A11 2.03264 0.00248 -0.00000 -0.00000 -0.00001 2.03263 A12 2.07190 0.00248 -0.00000 0.00001 0.00000 2.07191 A13 2.17975 -0.00278 0.00001 -0.00000 0.00001 2.17976 A14 2.07260 0.00139 0.00000 0.00000 0.00000 2.07261 A15 2.02996 0.00140 -0.00001 0.00000 -0.00001 2.02995 A16 1.94984 -0.00000 -0.00001 0.00000 -0.00001 1.94983 A17 1.99017 0.00000 -0.00000 0.00000 0.00000 1.99018 A18 1.93928 -0.00000 -0.00001 -0.00001 -0.00001 1.93927 A19 1.93990 0.00000 -0.00000 0.00000 0.00000 1.93991 A20 1.93709 -0.00000 0.00000 -0.00000 0.00000 1.93709 A21 1.93910 -0.00000 0.00000 0.00000 0.00000 1.93910 A22 1.89181 -0.00000 -0.00000 0.00000 -0.00000 1.89181 A23 1.87915 -0.00000 -0.00000 -0.00000 -0.00000 1.87915 A24 1.87426 0.00000 0.00000 0.00000 0.00000 1.87426 A25 1.93992 0.00000 -0.00000 0.00000 0.00000 1.93992 A26 1.93708 0.00000 0.00000 0.00000 0.00001 1.93708 A27 1.93911 0.00000 -0.00000 0.00000 -0.00000 1.93911 A28 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89184 A29 1.87912 -0.00000 0.00000 -0.00000 -0.00000 1.87912 A30 1.87425 -0.00000 0.00000 -0.00000 -0.00000 1.87425 D1 1.88528 0.00009 0.00028 0.00002 0.00029 1.88557 D2 -1.21072 -0.00009 0.00023 0.00003 0.00026 -1.21046 D3 -2.18099 0.00009 0.00025 0.00002 0.00027 -2.18072 D4 1.00620 -0.00009 0.00021 0.00003 0.00024 1.00643 D5 3.14029 -0.00000 0.00002 -0.00003 -0.00001 3.14028 D6 -1.03600 0.00000 0.00002 -0.00003 -0.00001 -1.03601 D7 1.04813 0.00000 0.00002 -0.00003 -0.00000 1.04813 D8 0.91788 -0.00000 0.00004 -0.00003 0.00001 0.91789 D9 3.02477 -0.00000 0.00004 -0.00003 0.00001 3.02478 D10 -1.17428 0.00000 0.00004 -0.00003 0.00002 -1.17426 D11 0.03424 -0.00022 -0.00004 -0.00000 -0.00004 0.03420 D12 -3.10125 -0.00036 -0.00005 0.00000 -0.00004 -3.10129 D13 3.12921 -0.00004 0.00001 -0.00001 -0.00000 3.12920 D14 -0.00628 -0.00018 -0.00000 -0.00000 -0.00000 -0.00629 D15 0.11695 -0.00050 -0.00016 -0.00000 -0.00016 0.11679 D16 -3.03070 -0.00036 -0.00013 0.00002 -0.00011 -3.03081 D17 -3.03063 -0.00036 -0.00015 -0.00001 -0.00016 -3.03078 D18 0.10492 -0.00021 -0.00012 0.00001 -0.00011 0.10480 D19 0.03406 -0.00022 -0.00000 0.00002 0.00002 0.03407 D20 3.12909 -0.00004 0.00004 0.00002 0.00006 3.12915 D21 -3.10136 -0.00036 -0.00003 -0.00000 -0.00003 -3.10139 D22 -0.00633 -0.00019 0.00001 -0.00000 0.00001 -0.00632 D23 -2.18071 0.00009 0.00020 -0.00002 0.00018 -2.18053 D24 1.88557 0.00009 0.00022 -0.00001 0.00021 1.88577 D25 1.00642 -0.00009 0.00016 -0.00002 0.00014 1.00656 D26 -1.21049 -0.00009 0.00018 -0.00002 0.00016 -1.21032 D27 3.14044 0.00000 0.00002 -0.00002 0.00000 3.14044 D28 -1.03590 0.00000 0.00001 -0.00001 0.00000 -1.03590 D29 1.04826 0.00000 0.00002 -0.00002 0.00000 1.04826 D30 0.91807 -0.00000 0.00004 -0.00002 0.00002 0.91809 D31 3.02492 -0.00000 0.00004 -0.00001 0.00002 3.02494 D32 -1.17411 -0.00000 0.00004 -0.00002 0.00003 -1.17409 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.149227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.001 -DE/DX = -0.064 ! ! R3 R(1,16) 1.523 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.344 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,4) 1.463 -DE/DX = -0.0016 ! ! R8 R(3,14) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.344 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0885 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4912 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0927 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R14 R(6,8) 1.523 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0962 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R17 R(8,11) 1.1 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0962 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.0251 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.7216 -DE/DX = 0.0 ! ! A3 A(16,1,20) 111.1126 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8893 -DE/DX = -0.0028 ! ! A5 A(1,2,15) 116.3091 -DE/DX = 0.0014 ! ! A6 A(3,2,15) 118.7517 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 124.8273 -DE/DX = -0.005 ! ! A8 A(2,3,14) 118.7106 -DE/DX = 0.0025 ! ! A9 A(4,3,14) 116.4612 -DE/DX = 0.0025 ! ! A10 A(3,4,5) 124.8261 -DE/DX = -0.005 ! ! A11 A(3,4,13) 116.4616 -DE/DX = 0.0025 ! ! A12 A(5,4,13) 118.7114 -DE/DX = 0.0025 ! ! A13 A(4,5,6) 124.8905 -DE/DX = -0.0028 ! ! A14 A(4,5,12) 118.7515 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.3082 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 111.7177 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.0285 -DE/DX = 0.0 ! ! A18 A(7,6,8) 111.1128 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.1483 -DE/DX = 0.0 ! ! A20 A(6,8,10) 110.9872 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.1024 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.3929 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.6672 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.387 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.149 -DE/DX = 0.0 ! ! A26 A(1,16,18) 110.9863 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.1027 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.3948 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.6657 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3865 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 108.0183 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -69.3691 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -124.9618 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 57.6508 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) 179.9254 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.3586 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 60.0536 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 52.5905 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 173.3066 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -67.2813 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.9617 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -177.6886 -DE/DX = -0.0004 ! ! D13 D(15,2,3,4) 179.2903 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.36 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 6.7006 -DE/DX = -0.0005 ! ! D16 D(2,3,4,13) -173.6461 -DE/DX = -0.0004 ! ! D17 D(14,3,4,5) -173.642 -DE/DX = -0.0004 ! ! D18 D(14,3,4,13) 6.0112 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) 1.9514 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.2837 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -177.6946 -DE/DX = -0.0004 ! ! D22 D(13,4,5,12) -0.3624 -DE/DX = -0.0002 ! ! D23 D(4,5,6,7) -124.9453 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 108.0351 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 57.6638 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -69.3559 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) 179.9339 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -59.3525 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 60.0607 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 52.6014 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 173.3151 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -67.2718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02192993 RMS(Int)= 0.00163161 Iteration 2 RMS(Cart)= 0.00010879 RMS(Int)= 0.00163059 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00163059 Iteration 1 RMS(Cart)= 0.00053515 RMS(Int)= 0.00003977 Iteration 2 RMS(Cart)= 0.00001305 RMS(Int)= 0.00004024 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00004026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346317 -0.002214 -0.092936 2 6 0 -0.024469 0.559212 1.250057 3 6 0 1.117396 0.341771 1.926143 4 6 0 2.250284 -0.447982 1.439475 5 6 0 2.364188 -0.960447 0.201476 6 6 0 1.374339 -0.775601 -0.897807 7 1 0 1.034666 -1.735285 -1.303174 8 6 0 1.847456 0.152587 -2.008778 9 1 0 1.085905 0.253712 -2.790810 10 1 0 2.074746 1.149823 -1.616662 11 1 0 2.763245 -0.231041 -2.482225 12 1 0 3.265074 -1.525167 -0.050665 13 1 0 3.058017 -0.619105 2.148830 14 1 0 1.223804 0.775282 2.918941 15 1 0 -0.806936 1.157956 1.722634 16 6 0 -1.403601 -1.098224 -0.069712 17 1 0 -1.604414 -1.475517 -1.079206 18 1 0 -1.083945 -1.938496 0.556117 19 1 0 -2.352710 -0.724280 0.341820 20 1 0 -0.609030 0.784498 -0.809003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490777 0.000000 3 C 2.517432 1.344704 0.000000 4 C 3.047841 2.494960 1.464238 0.000000 5 C 2.889936 3.019035 2.494942 1.344706 0.000000 6 C 2.051000 2.889932 3.047824 2.517439 1.490769 7 H 2.524941 3.592419 3.840507 3.264506 2.152203 8 C 2.916686 3.780139 4.006543 3.523266 2.528059 9 H 3.065172 4.201769 4.717880 4.443361 3.473034 10 H 3.083906 3.601888 3.757783 3.453081 2.800472 11 H 3.928160 4.725016 4.740321 3.961051 2.809543 12 H 3.919607 4.105802 3.464931 2.100153 1.092739 13 H 4.122567 3.420226 2.176897 1.088531 2.095257 14 H 3.484420 2.095244 1.088532 2.176891 3.420211 15 H 2.203284 1.092739 2.100149 3.464940 4.105798 16 C 1.523031 2.528021 3.523130 4.006412 3.780047 17 H 2.173973 3.473012 4.443300 4.717868 4.201815 18 H 2.171301 2.800462 3.452896 3.757531 3.601663 19 H 2.176236 2.809440 3.960831 4.740121 4.724892 20 H 1.095759 2.152253 3.264595 3.840617 3.592482 6 7 8 9 10 6 C 0.000000 7 H 1.095762 0.000000 8 C 1.523033 2.173146 0.000000 9 H 2.173968 2.484309 1.096247 0.000000 10 H 2.171308 3.082838 1.095397 1.777483 0.000000 11 H 2.176232 2.576993 1.099996 1.773042 1.769185 12 H 2.203265 2.566641 2.942568 3.927032 3.320361 13 H 3.484431 4.154051 4.398486 5.389905 4.274911 14 H 4.122555 4.915788 5.005907 5.735181 4.629910 15 H 3.919606 4.573605 4.688283 4.977116 4.410788 16 C 2.916637 2.805783 3.986712 3.928071 4.421048 17 H 3.065250 2.661275 3.928134 3.627346 4.551647 18 H 3.083728 2.826088 4.420908 4.551476 4.923008 19 H 3.928129 3.899033 4.892402 4.753305 5.191365 20 H 2.524984 3.048811 2.805903 2.661221 2.826380 11 12 13 14 15 11 H 0.000000 12 H 2.799835 0.000000 13 H 4.656625 2.387803 0.000000 14 H 5.705712 4.275209 2.429346 0.000000 15 H 5.688264 5.188931 4.275213 2.387780 0.000000 16 C 4.892323 4.688194 5.005748 4.398332 2.942595 17 H 4.753275 4.977175 5.735148 5.389814 3.927017 18 H 5.191126 4.410554 4.629619 4.274720 3.320469 19 H 5.864427 5.688142 5.705464 4.656360 2.799800 20 H 3.899132 4.573654 4.915904 4.154146 2.566676 16 17 18 19 20 16 C 0.000000 17 H 1.096246 0.000000 18 H 1.095399 1.777503 0.000000 19 H 1.100001 1.773025 1.769183 0.000000 20 H 2.173140 2.484244 3.082822 2.577057 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2573119 2.0581223 1.3324327 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.3133688866 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.24D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001024 0.000077 -0.002388 Rot= 1.000000 0.000078 0.000022 0.000143 Ang= 0.02 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) = -312.000739197 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053353304 -0.024565566 -0.024478198 2 6 0.001158821 -0.000690257 -0.000425899 3 6 0.000048543 -0.000267491 -0.000549224 4 6 -0.000509786 0.000136874 -0.000313683 5 6 -0.001085406 0.000714091 0.000573781 6 6 -0.053031976 0.024653332 0.025069937 7 1 -0.001343484 0.000396481 0.000562038 8 6 -0.001295475 0.000430426 0.000603536 9 1 0.000064082 0.000016960 -0.000000765 10 1 0.000069116 -0.000044370 -0.000072798 11 1 0.000123409 -0.000199260 0.000036883 12 1 0.000179936 -0.000094948 -0.000028918 13 1 0.000004777 0.000022299 0.000080846 14 1 0.000066540 -0.000001074 0.000051300 15 1 -0.000136746 0.000107546 0.000109149 16 6 0.001274111 -0.000435077 -0.000643035 17 1 -0.000034270 -0.000009799 0.000056702 18 1 -0.000106549 0.000033403 0.000007582 19 1 -0.000063801 0.000216122 0.000074244 20 1 0.001264855 -0.000419692 -0.000713478 ------------------------------------------------------------------- Cartesian Forces: Max 0.053353304 RMS 0.011627507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065803554 RMS 0.007367362 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00388 0.00396 0.00917 0.01570 Eigenvalues --- 0.01922 0.02114 0.02562 0.02704 0.04616 Eigenvalues --- 0.05005 0.06868 0.06957 0.06979 0.07002 Eigenvalues --- 0.10129 0.12087 0.14176 0.14565 0.14779 Eigenvalues --- 0.15452 0.15625 0.15927 0.16020 0.16098 Eigenvalues --- 0.16209 0.16381 0.16624 0.18850 0.20949 Eigenvalues --- 0.21944 0.28474 0.29185 0.29588 0.31234 Eigenvalues --- 0.31672 0.33131 0.33352 0.34023 0.34043 Eigenvalues --- 0.34081 0.34230 0.34349 0.34475 0.34860 Eigenvalues --- 0.35012 0.35074 0.35137 0.36875 0.51676 Eigenvalues --- 0.54858 0.59160 1.281921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70973943D-04 EMin= 2.31368665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02493076 RMS(Int)= 0.00018479 Iteration 2 RMS(Cart)= 0.00026294 RMS(Int)= 0.00002958 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002958 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81716 -0.00008 0.00000 -0.00315 -0.00315 2.81401 R2 3.87583 -0.06580 0.00000 0.00000 0.00000 3.87583 R3 2.87811 -0.00061 0.00000 -0.00361 -0.00361 2.87451 R4 2.07068 -0.00014 0.00000 -0.00060 -0.00060 2.07008 R5 2.54112 -0.00134 0.00000 -0.00093 -0.00094 2.54019 R6 2.06498 0.00020 0.00000 0.00095 0.00095 2.06593 R7 2.76701 -0.00214 0.00000 -0.00250 -0.00251 2.76450 R8 2.05703 0.00005 0.00000 0.00017 0.00017 2.05720 R9 2.54113 -0.00134 0.00000 -0.00094 -0.00095 2.54018 R10 2.05703 0.00005 0.00000 0.00017 0.00017 2.05720 R11 2.81715 -0.00008 0.00000 -0.00310 -0.00310 2.81405 R12 2.06498 0.00020 0.00000 0.00097 0.00097 2.06595 R13 2.07069 -0.00014 0.00000 -0.00059 -0.00059 2.07010 R14 2.87812 -0.00061 0.00000 -0.00364 -0.00364 2.87448 R15 2.07161 -0.00004 0.00000 -0.00020 -0.00020 2.07141 R16 2.07000 -0.00005 0.00000 -0.00010 -0.00010 2.06991 R17 2.07869 0.00016 0.00000 0.00091 0.00091 2.07960 R18 2.07160 -0.00004 0.00000 -0.00021 -0.00021 2.07139 R19 2.07000 -0.00005 0.00000 -0.00009 -0.00009 2.06991 R20 2.07870 0.00016 0.00000 0.00091 0.00091 2.07961 A1 1.99012 0.00106 0.00000 0.00805 0.00797 1.99809 A2 1.94990 0.00007 0.00000 0.00592 0.00581 1.95570 A3 1.93927 0.00012 0.00000 0.00618 0.00608 1.94535 A4 2.18385 -0.00303 0.00000 0.00095 0.00093 2.18478 A5 2.02791 0.00153 0.00000 0.00070 0.00070 2.02861 A6 2.07055 0.00150 0.00000 -0.00148 -0.00147 2.06908 A7 2.18598 -0.00499 0.00000 0.00082 0.00078 2.18676 A8 2.06823 0.00256 0.00000 -0.00016 -0.00014 2.06808 A9 2.02897 0.00243 0.00000 -0.00065 -0.00063 2.02833 A10 2.18595 -0.00499 0.00000 0.00082 0.00078 2.18673 A11 2.02898 0.00243 0.00000 -0.00062 -0.00060 2.02837 A12 2.06825 0.00256 0.00000 -0.00020 -0.00018 2.06807 A13 2.18387 -0.00303 0.00000 0.00111 0.00109 2.18495 A14 2.07056 0.00150 0.00000 -0.00151 -0.00150 2.06906 A15 2.02789 0.00153 0.00000 0.00057 0.00058 2.02846 A16 1.94983 0.00006 0.00000 0.00583 0.00572 1.95555 A17 1.99018 0.00107 0.00000 0.00801 0.00793 1.99811 A18 1.93927 0.00012 0.00000 0.00617 0.00607 1.94534 A19 1.93991 0.00012 0.00000 0.00058 0.00058 1.94049 A20 1.93709 0.00015 0.00000 0.00095 0.00095 1.93804 A21 1.93910 -0.00032 0.00000 -0.00036 -0.00036 1.93875 A22 1.89181 -0.00003 0.00000 0.00034 0.00034 1.89215 A23 1.87915 0.00006 0.00000 -0.00075 -0.00075 1.87839 A24 1.87426 0.00003 0.00000 -0.00084 -0.00084 1.87342 A25 1.93992 0.00012 0.00000 0.00055 0.00055 1.94046 A26 1.93708 0.00015 0.00000 0.00103 0.00103 1.93811 A27 1.93911 -0.00033 0.00000 -0.00039 -0.00039 1.93872 A28 1.89184 -0.00003 0.00000 0.00035 0.00035 1.89219 A29 1.87912 0.00006 0.00000 -0.00077 -0.00077 1.87835 A30 1.87425 0.00003 0.00000 -0.00085 -0.00085 1.87340 D1 1.88544 -0.00027 0.00000 0.01565 0.01563 1.90107 D2 -1.21033 -0.00038 0.00000 0.01135 0.01133 -1.19900 D3 -2.18085 0.00085 0.00000 0.03597 0.03599 -2.14486 D4 1.00656 0.00073 0.00000 0.03167 0.03169 1.03825 D5 3.14028 0.00049 0.00000 0.01001 0.01003 -3.13287 D6 -1.03601 0.00063 0.00000 0.01152 0.01154 -1.02447 D7 1.04813 0.00056 0.00000 0.01087 0.01089 1.05902 D8 0.91789 -0.00059 0.00000 -0.01004 -0.01006 0.90783 D9 3.02478 -0.00045 0.00000 -0.00853 -0.00855 3.01624 D10 -1.17426 -0.00052 0.00000 -0.00918 -0.00920 -1.18346 D11 0.03451 0.00009 0.00000 -0.00251 -0.00251 0.03200 D12 -3.10077 -0.00004 0.00000 -0.00365 -0.00365 -3.10442 D13 3.12926 0.00020 0.00000 0.00194 0.00194 3.13120 D14 -0.00602 0.00007 0.00000 0.00080 0.00080 -0.00522 D15 0.11751 -0.00018 0.00000 -0.00990 -0.00990 0.10761 D16 -3.03030 -0.00005 0.00000 -0.00931 -0.00931 -3.03960 D17 -3.03027 -0.00005 0.00000 -0.00878 -0.00878 -3.03905 D18 0.10511 0.00008 0.00000 -0.00819 -0.00819 0.09692 D19 0.03438 0.00009 0.00000 -0.00332 -0.00332 0.03107 D20 3.12920 0.00020 0.00000 0.00129 0.00129 3.13049 D21 -3.10087 -0.00004 0.00000 -0.00392 -0.00392 -3.10479 D22 -0.00605 0.00007 0.00000 0.00069 0.00069 -0.00536 D23 -2.18065 0.00084 0.00000 0.03684 0.03686 -2.14379 D24 1.88565 -0.00028 0.00000 0.01665 0.01663 1.90228 D25 1.00669 0.00073 0.00000 0.03239 0.03241 1.03909 D26 -1.21020 -0.00039 0.00000 0.01219 0.01217 -1.19802 D27 3.14044 0.00049 0.00000 0.01011 0.01013 -3.13262 D28 -1.03590 0.00063 0.00000 0.01157 0.01159 -1.02430 D29 1.04826 0.00056 0.00000 0.01091 0.01093 1.05919 D30 0.91809 -0.00059 0.00000 -0.00978 -0.00980 0.90829 D31 3.02494 -0.00045 0.00000 -0.00832 -0.00833 3.01661 D32 -1.17409 -0.00052 0.00000 -0.00898 -0.00900 -1.18309 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.066441 0.001800 NO RMS Displacement 0.024913 0.001200 NO Predicted change in Energy=-8.691453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340160 0.002541 -0.084150 2 6 0 -0.024205 0.549188 1.264481 3 6 0 1.118851 0.335005 1.938605 4 6 0 2.258433 -0.438683 1.445797 5 6 0 2.374426 -0.947040 0.206843 6 6 0 1.378539 -0.777108 -0.887158 7 1 0 1.021421 -1.738900 -1.271122 8 6 0 1.830436 0.138908 -2.014310 9 1 0 1.055182 0.232495 -2.783561 10 1 0 2.066128 1.139873 -1.637081 11 1 0 2.737516 -0.250150 -2.501023 12 1 0 3.282011 -1.500786 -0.047828 13 1 0 3.070707 -0.601481 2.152061 14 1 0 1.221294 0.760174 2.935519 15 1 0 -0.810866 1.138054 1.743624 16 6 0 -1.400001 -1.088569 -0.089622 17 1 0 -1.583610 -1.457249 -1.105433 18 1 0 -1.096514 -1.934867 0.536054 19 1 0 -2.355852 -0.713911 0.306660 20 1 0 -0.576038 0.793989 -0.803843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489112 0.000000 3 C 2.516104 1.344208 0.000000 4 C 3.047639 2.493833 1.462908 0.000000 5 C 2.890564 3.018398 2.493813 1.344205 0.000000 6 C 2.051000 2.890727 3.047813 2.516232 1.489129 7 H 2.509069 3.571830 3.822685 3.256135 2.154541 8 C 2.907851 3.789260 4.021236 3.533996 2.531546 9 H 3.047405 4.201430 4.723707 4.448119 3.474798 10 H 3.081451 3.624564 3.785588 3.468856 2.801841 11 H 3.921380 4.737622 4.761594 3.980257 2.819579 12 H 3.921917 4.105559 3.463423 2.099211 1.093253 13 H 4.123044 3.419110 2.175387 1.088623 2.094777 14 H 3.482893 2.094791 1.088624 2.175360 3.419059 15 H 2.202660 1.093241 2.099218 3.463438 4.105533 16 C 1.521123 2.531532 3.533395 4.020448 3.788696 17 H 2.172596 3.474770 4.447655 4.723087 4.201004 18 H 2.170317 2.801961 3.468042 3.784425 3.623756 19 H 2.174638 2.819471 3.979576 4.760778 4.737071 20 H 1.095439 2.154626 3.256430 3.822903 3.571821 6 7 8 9 10 6 C 0.000000 7 H 1.095448 0.000000 8 C 1.521107 2.175545 0.000000 9 H 2.172603 2.484956 1.096141 0.000000 10 H 2.170249 3.084263 1.095347 1.777572 0.000000 11 H 2.174641 2.583412 1.100478 1.772857 1.768989 12 H 2.202587 2.581359 2.943249 3.930301 3.313183 13 H 3.482977 4.148672 4.409659 5.396130 4.289416 14 H 4.123205 4.897056 5.025717 5.745774 4.665468 15 H 3.922034 4.552235 4.700727 4.979717 4.439174 16 C 2.907465 2.771670 3.955609 3.876911 4.401663 17 H 3.047058 2.625446 3.876788 3.554514 4.510907 18 H 3.080881 2.791046 4.401356 4.510776 4.917200 19 H 3.921080 3.866002 4.862016 4.698968 5.173834 20 H 2.509115 3.030801 2.772269 2.625916 2.791946 11 12 13 14 15 11 H 0.000000 12 H 2.806908 0.000000 13 H 4.678209 2.385982 0.000000 14 H 5.733731 4.273039 2.426569 0.000000 15 H 5.703960 5.188875 4.273103 2.386017 0.000000 16 C 4.861774 4.700308 5.024900 4.409140 2.943760 17 H 4.698605 4.979427 5.745109 5.395715 3.930631 18 H 5.173190 4.438561 4.664239 4.288697 3.314011 19 H 5.834429 5.703536 5.732860 4.677584 2.807423 20 H 3.866560 4.552152 4.897290 4.149021 2.581301 16 17 18 19 20 16 C 0.000000 17 H 1.096134 0.000000 18 H 1.095351 1.777600 0.000000 19 H 1.100481 1.772827 1.768979 0.000000 20 H 2.175558 2.484800 3.084295 2.583548 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2472807 2.0755346 1.3277078 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4368744747 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.002371 0.000027 0.005417 Rot= 1.000000 -0.000151 -0.000038 -0.000267 Ang= -0.04 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 Symmetry not 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) = -312.000827441 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054986181 -0.024887419 -0.025763705 2 6 0.000000921 -0.000013346 0.000044086 3 6 0.000016498 -0.000009490 0.000017118 4 6 0.000000977 0.000027302 0.000011775 5 6 0.000041908 -0.000005817 0.000011413 6 6 -0.055007260 0.024871723 0.025698645 7 1 -0.000032361 0.000005199 0.000020914 8 6 -0.000042378 0.000042894 0.000009132 9 1 -0.000005512 -0.000000961 0.000003214 10 1 0.000002329 0.000004357 -0.000004196 11 1 -0.000006369 -0.000003148 0.000010511 12 1 -0.000011630 -0.000000231 -0.000007696 13 1 -0.000000561 0.000000260 -0.000001926 14 1 -0.000002807 0.000002728 -0.000001719 15 1 -0.000006368 -0.000003436 -0.000018484 16 6 0.000023833 -0.000029528 -0.000015380 17 1 0.000006737 -0.000001898 -0.000004533 18 1 0.000002390 0.000000428 0.000000105 19 1 0.000009502 0.000001998 0.000000601 20 1 0.000023969 -0.000001617 -0.000009876 ------------------------------------------------------------------- Cartesian Forces: Max 0.055007260 RMS 0.011980170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064126307 RMS 0.007169341 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.82D-05 DEPred=-8.69D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 7.0438D-01 2.5880D-01 Trust test= 1.02D+00 RLast= 8.63D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00388 0.00396 0.00916 0.01570 Eigenvalues --- 0.01922 0.02113 0.02562 0.02705 0.04474 Eigenvalues --- 0.04982 0.06860 0.06952 0.06978 0.07001 Eigenvalues --- 0.10178 0.12185 0.14200 0.14577 0.14807 Eigenvalues --- 0.15454 0.15629 0.15929 0.16020 0.16097 Eigenvalues --- 0.16209 0.16381 0.16630 0.18863 0.20901 Eigenvalues --- 0.21940 0.28448 0.29180 0.29589 0.31268 Eigenvalues --- 0.31685 0.33133 0.33356 0.34023 0.34044 Eigenvalues --- 0.34083 0.34232 0.34349 0.34476 0.34864 Eigenvalues --- 0.35015 0.35074 0.35140 0.36881 0.51678 Eigenvalues --- 0.54891 0.59271 1.281771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.46518687D-07 EMin= 2.33504150D-03 Quartic linear search produced a step of 0.03399. Iteration 1 RMS(Cart)= 0.00440368 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81401 0.00054 -0.00011 0.00013 0.00002 2.81404 R2 3.87583 -0.06413 0.00000 0.00000 0.00000 3.87583 R3 2.87451 -0.00001 -0.00012 0.00009 -0.00003 2.87448 R4 2.07008 0.00000 -0.00002 0.00004 0.00002 2.07010 R5 2.54019 -0.00087 -0.00003 0.00005 0.00002 2.54021 R6 2.06593 -0.00001 0.00003 -0.00002 0.00001 2.06594 R7 2.76450 -0.00155 -0.00009 0.00007 -0.00001 2.76448 R8 2.05720 -0.00000 0.00001 -0.00001 0.00000 2.05720 R9 2.54018 -0.00090 -0.00003 0.00005 0.00002 2.54020 R10 2.05720 -0.00000 0.00001 -0.00001 -0.00000 2.05720 R11 2.81405 0.00051 -0.00011 0.00011 0.00001 2.81405 R12 2.06595 -0.00001 0.00003 -0.00003 -0.00000 2.06595 R13 2.07010 -0.00000 -0.00002 0.00004 0.00002 2.07011 R14 2.87448 -0.00000 -0.00012 0.00012 -0.00000 2.87447 R15 2.07141 0.00000 -0.00001 0.00001 0.00000 2.07141 R16 2.06991 0.00000 -0.00000 0.00001 0.00000 2.06991 R17 2.07960 -0.00001 0.00003 -0.00003 -0.00000 2.07960 R18 2.07139 0.00000 -0.00001 0.00002 0.00001 2.07140 R19 2.06991 -0.00000 -0.00000 0.00000 -0.00000 2.06991 R20 2.07961 -0.00001 0.00003 -0.00003 0.00000 2.07961 A1 1.99809 0.00006 0.00027 0.00004 0.00031 1.99840 A2 1.95570 -0.00002 0.00020 -0.00020 -0.00001 1.95569 A3 1.94535 0.00001 0.00021 -0.00012 0.00008 1.94543 A4 2.18478 -0.00276 0.00003 0.00023 0.00025 2.18503 A5 2.02861 0.00137 0.00002 -0.00026 -0.00024 2.02837 A6 2.06908 0.00140 -0.00005 0.00007 0.00002 2.06910 A7 2.18676 -0.00492 0.00003 0.00013 0.00015 2.18691 A8 2.06808 0.00246 -0.00000 -0.00010 -0.00011 2.06798 A9 2.02833 0.00246 -0.00002 -0.00003 -0.00005 2.02828 A10 2.18673 -0.00495 0.00003 0.00012 0.00014 2.18687 A11 2.02837 0.00248 -0.00002 -0.00004 -0.00006 2.02832 A12 2.06807 0.00248 -0.00001 -0.00008 -0.00008 2.06799 A13 2.18495 -0.00284 0.00004 0.00012 0.00015 2.18511 A14 2.06906 0.00143 -0.00005 0.00012 0.00007 2.06913 A15 2.02846 0.00141 0.00002 -0.00021 -0.00019 2.02827 A16 1.95555 -0.00003 0.00019 -0.00016 0.00003 1.95559 A17 1.99811 0.00008 0.00027 0.00002 0.00029 1.99840 A18 1.94534 0.00001 0.00021 -0.00008 0.00012 1.94546 A19 1.94049 -0.00001 0.00002 -0.00011 -0.00009 1.94040 A20 1.93804 0.00001 0.00003 0.00003 0.00006 1.93810 A21 1.93875 -0.00001 -0.00001 0.00007 0.00006 1.93881 A22 1.89215 -0.00000 0.00001 -0.00004 -0.00003 1.89212 A23 1.87839 0.00001 -0.00003 0.00002 -0.00001 1.87839 A24 1.87342 0.00000 -0.00003 0.00003 -0.00000 1.87342 A25 1.94046 -0.00001 0.00002 -0.00009 -0.00007 1.94039 A26 1.93811 -0.00000 0.00003 -0.00002 0.00001 1.93812 A27 1.93872 -0.00001 -0.00001 0.00008 0.00007 1.93879 A28 1.89219 0.00000 0.00001 -0.00004 -0.00003 1.89217 A29 1.87835 0.00001 -0.00003 0.00004 0.00001 1.87836 A30 1.87340 0.00000 -0.00003 0.00004 0.00001 1.87341 D1 1.90107 0.00006 0.00053 0.00368 0.00421 1.90528 D2 -1.19900 -0.00014 0.00039 0.00269 0.00308 -1.19593 D3 -2.14486 0.00011 0.00122 0.00336 0.00458 -2.14027 D4 1.03825 -0.00009 0.00108 0.00238 0.00346 1.04171 D5 -3.13287 0.00002 0.00034 0.00020 0.00054 -3.13233 D6 -1.02447 0.00002 0.00039 0.00007 0.00047 -1.02400 D7 1.05902 0.00001 0.00037 0.00016 0.00053 1.05955 D8 0.90783 -0.00001 -0.00034 0.00056 0.00022 0.90805 D9 3.01624 -0.00001 -0.00029 0.00043 0.00014 3.01638 D10 -1.18346 -0.00002 -0.00031 0.00052 0.00021 -1.18325 D11 0.03200 -0.00027 -0.00009 -0.00062 -0.00070 0.03129 D12 -3.10442 -0.00042 -0.00012 -0.00078 -0.00090 -3.10532 D13 3.13120 -0.00006 0.00007 0.00038 0.00044 3.13164 D14 -0.00522 -0.00021 0.00003 0.00022 0.00025 -0.00498 D15 0.10761 -0.00055 -0.00034 -0.00227 -0.00260 0.10501 D16 -3.03960 -0.00040 -0.00032 -0.00177 -0.00208 -3.04169 D17 -3.03905 -0.00040 -0.00030 -0.00211 -0.00241 -3.04146 D18 0.09692 -0.00025 -0.00028 -0.00161 -0.00189 0.09503 D19 0.03107 -0.00026 -0.00011 -0.00009 -0.00020 0.03087 D20 3.13049 -0.00006 0.00004 0.00074 0.00079 3.13128 D21 -3.10479 -0.00041 -0.00013 -0.00060 -0.00073 -3.10552 D22 -0.00536 -0.00021 0.00002 0.00023 0.00026 -0.00511 D23 -2.14379 0.00011 0.00125 0.00272 0.00398 -2.13981 D24 1.90228 0.00005 0.00057 0.00296 0.00352 1.90580 D25 1.03909 -0.00009 0.00110 0.00190 0.00300 1.04210 D26 -1.19802 -0.00015 0.00041 0.00214 0.00255 -1.19547 D27 -3.13262 0.00002 0.00034 0.00033 0.00067 -3.13195 D28 -1.02430 0.00002 0.00039 0.00023 0.00062 -1.02368 D29 1.05919 0.00002 0.00037 0.00033 0.00070 1.05989 D30 0.90829 -0.00002 -0.00033 0.00060 0.00027 0.90856 D31 3.01661 -0.00002 -0.00028 0.00050 0.00022 3.01682 D32 -1.18309 -0.00002 -0.00031 0.00060 0.00030 -1.18279 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009609 0.001800 NO RMS Displacement 0.004404 0.001200 NO Predicted change in Energy=-4.387605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339170 0.003394 -0.083006 2 6 0 -0.024500 0.546797 1.267248 3 6 0 1.118981 0.333564 1.940976 4 6 0 2.260381 -0.436483 1.446695 5 6 0 2.376672 -0.944329 0.207548 6 6 0 1.379119 -0.777735 -0.885453 7 1 0 1.021869 -1.740688 -1.266395 8 6 0 1.828325 0.135944 -2.015571 9 1 0 1.051410 0.227410 -2.783404 10 1 0 2.064311 1.137893 -1.641140 11 1 0 2.734568 -0.253774 -2.503310 12 1 0 3.285377 -1.495835 -0.047985 13 1 0 3.073730 -0.597275 2.152177 14 1 0 1.220397 0.756894 2.938779 15 1 0 -0.812326 1.133222 1.747483 16 6 0 -1.400472 -1.086244 -0.092821 17 1 0 -1.582373 -1.452673 -1.109759 18 1 0 -1.099442 -1.934192 0.531803 19 1 0 -2.356679 -0.711112 0.302152 20 1 0 -0.572480 0.796704 -0.801502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489124 0.000000 3 C 2.516291 1.344220 0.000000 4 C 3.048137 2.493937 1.462901 0.000000 5 C 2.891089 3.018617 2.493906 1.344215 0.000000 6 C 2.051000 2.891134 3.048173 2.516344 1.489133 7 H 2.508916 3.570270 3.820888 3.255107 2.154574 8 C 2.906959 3.791920 4.024486 3.535764 2.531785 9 H 3.045660 4.203258 4.726056 4.449281 3.474923 10 H 3.080842 3.629221 3.791062 3.471574 2.801940 11 H 3.920698 4.740304 4.765162 3.982558 2.820232 12 H 3.922532 4.105785 3.463515 2.099264 1.093253 13 H 4.123680 3.419215 2.175341 1.088621 2.094735 14 H 3.482986 2.094737 1.088624 2.175323 3.419174 15 H 2.202516 1.093247 2.099247 3.463520 4.105767 16 C 1.521108 2.531779 3.535509 4.024194 3.791724 17 H 2.172535 3.474912 4.449150 4.725976 4.203302 18 H 2.170310 2.802087 3.471295 3.790590 3.628821 19 H 2.174675 2.820072 3.982123 4.764729 4.740037 20 H 1.095450 2.154638 3.255261 3.821026 3.570277 6 7 8 9 10 6 C 0.000000 7 H 1.095456 0.000000 8 C 1.521105 2.175634 0.000000 9 H 2.172539 2.485075 1.096143 0.000000 10 H 2.170295 3.084372 1.095349 1.777559 0.000000 11 H 2.174681 2.583449 1.100476 1.772854 1.768989 12 H 2.202462 2.582237 2.942295 3.929720 3.311445 13 H 3.483026 4.147790 4.411209 5.397207 4.291735 14 H 4.123715 4.894979 5.029983 5.749112 4.672580 15 H 3.922568 4.550505 4.704059 4.982263 4.444978 16 C 2.906814 2.770074 3.951688 3.869968 4.398726 17 H 3.045700 2.624798 3.870021 3.544091 4.504631 18 H 3.080467 2.787638 4.398454 4.504363 4.916170 19 H 3.920591 3.864577 4.858354 4.692180 5.171108 20 H 2.508913 3.032562 2.770276 2.624700 2.788201 11 12 13 14 15 11 H 0.000000 12 H 2.806194 0.000000 13 H 4.680447 2.385983 0.000000 14 H 5.738510 4.273135 2.426388 0.000000 15 H 5.707316 5.189105 4.273151 2.385952 0.000000 16 C 4.858191 4.703930 5.029670 4.410975 2.942560 17 H 4.692049 4.982391 5.749019 5.397070 3.929842 18 H 5.170624 4.444654 4.672079 4.291518 3.312000 19 H 5.831001 5.707117 5.738022 4.679991 2.806346 20 H 3.864741 4.550449 4.895125 4.147975 2.582266 16 17 18 19 20 16 C 0.000000 17 H 1.096140 0.000000 18 H 1.095350 1.777585 0.000000 19 H 1.100482 1.772838 1.768986 0.000000 20 H 2.175613 2.484875 3.084346 2.583588 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2457641 2.0775369 1.3261914 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4127681048 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000437 0.000008 0.000839 Rot= 1.000000 -0.000011 -0.000006 -0.000032 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) = -312.000827925 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055002882 -0.024992860 -0.025711978 2 6 0.000005699 0.000000077 0.000011538 3 6 -0.000001339 0.000002255 0.000001875 4 6 -0.000000587 0.000004096 -0.000003838 5 6 0.000007989 -0.000007036 0.000005324 6 6 -0.055003841 0.024988045 0.025691645 7 1 -0.000004350 -0.000000150 0.000004192 8 6 -0.000009125 0.000006096 0.000001001 9 1 -0.000000864 -0.000001412 0.000001162 10 1 -0.000000072 0.000000870 0.000000164 11 1 -0.000001662 -0.000000259 0.000003613 12 1 -0.000000497 0.000005581 -0.000000264 13 1 0.000000900 0.000002793 -0.000001454 14 1 -0.000002117 -0.000000376 -0.000001457 15 1 -0.000005440 -0.000007879 -0.000003542 16 6 0.000003043 -0.000001218 -0.000002084 17 1 0.000002576 -0.000000230 0.000000474 18 1 0.000002389 -0.000000534 0.000000904 19 1 0.000003191 -0.000001134 0.000000315 20 1 0.000001226 0.000003275 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.055003841 RMS 0.011986765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064071571 RMS 0.007163050 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.83D-07 DEPred=-4.39D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.14D-02 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00213 0.00388 0.00396 0.00917 0.01572 Eigenvalues --- 0.01926 0.02113 0.02562 0.02720 0.04515 Eigenvalues --- 0.04982 0.06861 0.06951 0.06980 0.07000 Eigenvalues --- 0.10174 0.12186 0.14193 0.14561 0.14798 Eigenvalues --- 0.15450 0.15631 0.15924 0.16020 0.16094 Eigenvalues --- 0.16209 0.16390 0.16633 0.18848 0.20962 Eigenvalues --- 0.21931 0.28457 0.29204 0.29587 0.31264 Eigenvalues --- 0.31660 0.33133 0.33357 0.34023 0.34044 Eigenvalues --- 0.34083 0.34232 0.34351 0.34476 0.34860 Eigenvalues --- 0.35012 0.35074 0.35133 0.36875 0.51178 Eigenvalues --- 0.52000 0.58897 1.274951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.37072823D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70604 -0.70604 Iteration 1 RMS(Cart)= 0.00302589 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81404 0.00051 0.00002 -0.00001 0.00000 2.81404 R2 3.87583 -0.06407 0.00000 0.00000 -0.00000 3.87583 R3 2.87448 -0.00001 -0.00002 -0.00001 -0.00003 2.87445 R4 2.07010 0.00000 0.00001 0.00002 0.00003 2.07013 R5 2.54021 -0.00091 0.00002 -0.00004 -0.00002 2.54019 R6 2.06594 -0.00000 0.00001 -0.00000 0.00000 2.06594 R7 2.76448 -0.00157 -0.00001 -0.00002 -0.00003 2.76446 R8 2.05720 -0.00000 0.00000 -0.00001 -0.00001 2.05720 R9 2.54020 -0.00093 0.00001 -0.00004 -0.00002 2.54017 R10 2.05720 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R11 2.81405 0.00050 0.00001 -0.00002 -0.00001 2.81404 R12 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R13 2.07011 0.00000 0.00001 0.00002 0.00003 2.07014 R14 2.87447 -0.00000 -0.00000 -0.00001 -0.00002 2.87446 R15 2.07141 -0.00000 0.00000 -0.00000 -0.00000 2.07141 R16 2.06991 0.00000 0.00000 0.00000 0.00000 2.06991 R17 2.07960 -0.00000 -0.00000 -0.00000 -0.00001 2.07959 R18 2.07140 -0.00000 0.00001 -0.00001 -0.00000 2.07140 R19 2.06991 0.00000 -0.00000 0.00001 0.00000 2.06992 R20 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A1 1.99840 0.00001 0.00022 -0.00015 0.00007 1.99847 A2 1.95569 -0.00001 -0.00001 -0.00014 -0.00015 1.95555 A3 1.94543 0.00001 0.00006 -0.00010 -0.00004 1.94539 A4 2.18503 -0.00277 0.00018 0.00002 0.00020 2.18523 A5 2.02837 0.00138 -0.00017 -0.00001 -0.00018 2.02819 A6 2.06910 0.00139 0.00002 -0.00002 -0.00000 2.06910 A7 2.18691 -0.00494 0.00011 -0.00002 0.00009 2.18700 A8 2.06798 0.00247 -0.00007 0.00001 -0.00006 2.06792 A9 2.02828 0.00247 -0.00003 0.00001 -0.00003 2.02826 A10 2.18687 -0.00495 0.00010 -0.00002 0.00008 2.18695 A11 2.02832 0.00247 -0.00004 0.00001 -0.00003 2.02828 A12 2.06799 0.00248 -0.00006 0.00001 -0.00005 2.06794 A13 2.18511 -0.00280 0.00011 0.00001 0.00012 2.18523 A14 2.06913 0.00140 0.00005 -0.00004 0.00001 2.06914 A15 2.02827 0.00140 -0.00014 0.00002 -0.00012 2.02815 A16 1.95559 -0.00001 0.00002 -0.00011 -0.00008 1.95550 A17 1.99840 0.00002 0.00021 -0.00012 0.00008 1.99848 A18 1.94546 0.00000 0.00008 -0.00014 -0.00005 1.94541 A19 1.94040 -0.00000 -0.00006 0.00003 -0.00003 1.94037 A20 1.93810 0.00000 0.00004 -0.00002 0.00002 1.93812 A21 1.93881 -0.00000 0.00004 -0.00004 0.00001 1.93881 A22 1.89212 0.00000 -0.00002 0.00001 -0.00001 1.89212 A23 1.87839 0.00000 -0.00000 0.00001 0.00000 1.87839 A24 1.87342 0.00000 -0.00000 0.00001 0.00000 1.87342 A25 1.94039 -0.00000 -0.00005 0.00003 -0.00002 1.94037 A26 1.93812 -0.00000 0.00001 0.00001 0.00001 1.93813 A27 1.93879 -0.00000 0.00005 -0.00004 0.00001 1.93880 A28 1.89217 0.00000 -0.00002 0.00001 -0.00001 1.89215 A29 1.87836 0.00000 0.00001 -0.00000 0.00001 1.87836 A30 1.87341 0.00000 0.00001 -0.00000 0.00001 1.87342 D1 1.90528 0.00008 0.00297 0.00016 0.00314 1.90842 D2 -1.19593 -0.00009 0.00217 0.00057 0.00275 -1.19318 D3 -2.14027 0.00008 0.00324 -0.00024 0.00300 -2.13727 D4 1.04171 -0.00008 0.00244 0.00017 0.00261 1.04431 D5 -3.13233 0.00000 0.00038 -0.00036 0.00003 -3.13230 D6 -1.02400 -0.00000 0.00033 -0.00033 0.00000 -1.02400 D7 1.05955 -0.00000 0.00038 -0.00035 0.00003 1.05958 D8 0.90805 0.00000 0.00015 0.00006 0.00022 0.90826 D9 3.01638 0.00000 0.00010 0.00009 0.00019 3.01657 D10 -1.18325 -0.00000 0.00015 0.00007 0.00022 -1.18303 D11 0.03129 -0.00021 -0.00050 0.00000 -0.00049 0.03080 D12 -3.10532 -0.00034 -0.00064 0.00020 -0.00044 -3.10576 D13 3.13164 -0.00005 0.00031 -0.00041 -0.00010 3.13154 D14 -0.00498 -0.00018 0.00017 -0.00022 -0.00005 -0.00502 D15 0.10501 -0.00047 -0.00184 0.00007 -0.00177 0.10324 D16 -3.04169 -0.00034 -0.00147 -0.00004 -0.00151 -3.04319 D17 -3.04146 -0.00034 -0.00170 -0.00012 -0.00182 -3.04328 D18 0.09503 -0.00021 -0.00133 -0.00022 -0.00156 0.09347 D19 0.03087 -0.00021 -0.00014 0.00010 -0.00004 0.03082 D20 3.13128 -0.00004 0.00056 -0.00022 0.00034 3.13161 D21 -3.10552 -0.00034 -0.00051 0.00020 -0.00031 -3.10583 D22 -0.00511 -0.00018 0.00018 -0.00012 0.00007 -0.00504 D23 -2.13981 0.00008 0.00281 -0.00034 0.00246 -2.13735 D24 1.90580 0.00007 0.00249 0.00005 0.00254 1.90834 D25 1.04210 -0.00008 0.00212 -0.00003 0.00209 1.04419 D26 -1.19547 -0.00009 0.00180 0.00036 0.00216 -1.19331 D27 -3.13195 0.00000 0.00047 -0.00039 0.00008 -3.13186 D28 -1.02368 0.00000 0.00044 -0.00037 0.00007 -1.02361 D29 1.05989 0.00000 0.00049 -0.00040 0.00009 1.05998 D30 0.90856 -0.00000 0.00019 -0.00002 0.00017 0.90873 D31 3.01682 -0.00000 0.00015 0.00001 0.00016 3.01698 D32 -1.18279 -0.00000 0.00021 -0.00002 0.00018 -1.18261 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007152 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-1.042595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338542 0.003855 -0.082259 2 6 0 -0.024734 0.545051 1.269083 3 6 0 1.119045 0.332561 1.942519 4 6 0 2.261708 -0.434924 1.447214 5 6 0 2.378190 -0.942409 0.207951 6 6 0 1.379535 -0.778078 -0.884378 7 1 0 1.022440 -1.741881 -1.263357 8 6 0 1.827165 0.133865 -2.016509 9 1 0 1.049379 0.223698 -2.783652 10 1 0 2.063136 1.136554 -1.644047 11 1 0 2.733039 -0.256311 -2.504563 12 1 0 3.287778 -1.492158 -0.048217 13 1 0 3.075855 -0.594221 2.152112 14 1 0 1.219688 0.754501 2.940985 15 1 0 -0.813520 1.129437 1.750230 16 6 0 -1.401042 -1.084566 -0.094825 17 1 0 -1.582159 -1.449350 -1.112492 18 1 0 -1.101687 -1.933744 0.528938 19 1 0 -2.357289 -0.708925 0.299563 20 1 0 -0.570288 0.798526 -0.799780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489125 0.000000 3 C 2.516413 1.344209 0.000000 4 C 3.048460 2.493972 1.462887 0.000000 5 C 2.891412 3.018705 2.493937 1.344202 0.000000 6 C 2.051000 2.891373 3.048397 2.516407 1.489127 7 H 2.508955 3.569297 3.819723 3.254399 2.154522 8 C 2.906633 3.793906 4.026763 3.536909 2.531840 9 H 3.045025 4.204954 4.727938 4.450140 3.474943 10 H 3.080624 3.632548 3.794888 3.473452 2.802007 11 H 3.920440 4.742141 4.767420 3.983792 2.820352 12 H 3.922934 4.105878 3.463529 2.099256 1.093251 13 H 4.124101 3.419259 2.175307 1.088620 2.094692 14 H 3.483038 2.094687 1.088621 2.175291 3.419226 15 H 2.202398 1.093249 2.099236 3.463534 4.105871 16 C 1.521093 2.531821 3.536927 4.026866 3.794005 17 H 2.172502 3.474925 4.450258 4.728261 4.205344 18 H 2.170309 2.802154 3.473615 3.795012 3.632537 19 H 2.174668 2.820148 3.983578 4.767316 4.742116 20 H 1.095466 2.154547 3.254409 3.819762 3.569299 6 7 8 9 10 6 C 0.000000 7 H 1.095472 0.000000 8 C 1.521097 2.175602 0.000000 9 H 2.172510 2.485060 1.096143 0.000000 10 H 2.170305 3.084374 1.095351 1.777556 0.000000 11 H 2.174676 2.583343 1.100473 1.772854 1.768991 12 H 2.202378 2.582768 2.941346 3.929020 3.310068 13 H 3.483041 4.147176 4.412112 5.397903 4.293251 14 H 4.124046 4.893600 5.032988 5.751714 4.677594 15 H 3.922915 4.549387 4.706666 4.984660 4.449305 16 C 2.906705 2.769620 3.949527 3.865993 4.397043 17 H 3.045368 2.625313 3.866175 3.537916 4.500846 18 H 3.080501 2.785866 4.396872 4.500543 4.915760 19 H 3.920503 3.864231 4.856350 4.688430 5.169484 20 H 2.508914 3.034033 2.769474 2.624784 2.786031 11 12 13 14 15 11 H 0.000000 12 H 2.805119 0.000000 13 H 4.681488 2.385927 0.000000 14 H 5.741600 4.273149 2.426258 0.000000 15 H 5.709785 5.189202 4.273142 2.385877 0.000000 16 C 4.856282 4.706733 5.033068 4.412089 2.941295 17 H 4.688511 4.985058 5.752041 5.397960 3.928883 18 H 5.169240 4.449215 4.677700 4.293416 3.310238 19 H 5.829187 5.709745 5.741441 4.681185 2.804859 20 H 3.864057 4.549369 4.893646 4.147201 2.582870 16 17 18 19 20 16 C 0.000000 17 H 1.096137 0.000000 18 H 1.095352 1.777577 0.000000 19 H 1.100479 1.772837 1.768991 0.000000 20 H 2.175580 2.484878 3.084344 2.583474 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2449502 2.0786437 1.3250592 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.3942874998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000288 0.000004 0.000522 Rot= 1.000000 -0.000005 -0.000005 -0.000021 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) = -312.000828028 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054997918 -0.025019071 -0.025679632 2 6 -0.000002337 -0.000004423 0.000001311 3 6 -0.000006374 -0.000001041 0.000005663 4 6 0.000006004 0.000004967 -0.000001900 5 6 -0.000002161 0.000002615 -0.000003756 6 6 -0.054996017 0.025017122 0.025676861 7 1 0.000001292 0.000000161 -0.000000818 8 6 -0.000002931 0.000002347 0.000000988 9 1 0.000000782 -0.000000162 0.000000089 10 1 0.000000039 0.000000458 -0.000000910 11 1 0.000000195 0.000000108 0.000000270 12 1 0.000001725 -0.000000682 0.000001834 13 1 0.000000189 0.000001706 0.000000473 14 1 -0.000000302 0.000000984 -0.000000324 15 1 -0.000002533 0.000001102 -0.000000494 16 6 0.000005323 -0.000002112 -0.000000542 17 1 0.000000262 -0.000001981 0.000000422 18 1 0.000000424 -0.000000777 0.000000083 19 1 0.000000282 -0.000000893 -0.000000045 20 1 -0.000001779 -0.000000430 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.054997918 RMS 0.011986025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064057939 RMS 0.007161458 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 11 out of 21 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= -1.04D-07 DEPred=-1.04D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 8.18D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00223 0.00389 0.00398 0.00916 0.01571 Eigenvalues --- 0.01928 0.02113 0.02559 0.02718 0.04319 Eigenvalues --- 0.04978 0.06858 0.06951 0.06977 0.07000 Eigenvalues --- 0.10167 0.12191 0.14170 0.14557 0.14796 Eigenvalues --- 0.15460 0.15630 0.15909 0.16019 0.16094 Eigenvalues --- 0.16209 0.16362 0.16640 0.18809 0.20853 Eigenvalues --- 0.21930 0.28457 0.29211 0.29583 0.31268 Eigenvalues --- 0.31651 0.33136 0.33358 0.34023 0.34044 Eigenvalues --- 0.34081 0.34233 0.34350 0.34477 0.34856 Eigenvalues --- 0.35015 0.35074 0.35129 0.36863 0.48971 Eigenvalues --- 0.51818 0.58818 1.278581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.20858601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09265 0.00098 -0.09364 Iteration 1 RMS(Cart)= 0.00069750 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81404 0.00050 0.00000 -0.00000 0.00000 2.81404 R2 3.87583 -0.06406 -0.00000 0.00000 -0.00000 3.87583 R3 2.87445 -0.00000 -0.00001 0.00000 -0.00000 2.87445 R4 2.07013 0.00000 0.00000 0.00000 0.00001 2.07014 R5 2.54019 -0.00092 0.00000 -0.00000 -0.00000 2.54019 R6 2.06594 0.00000 0.00000 0.00001 0.00001 2.06595 R7 2.76446 -0.00157 -0.00000 0.00001 0.00001 2.76447 R8 2.05720 -0.00000 -0.00000 0.00000 -0.00000 2.05720 R9 2.54017 -0.00091 -0.00000 0.00000 0.00000 2.54017 R10 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R11 2.81404 0.00051 -0.00000 -0.00000 -0.00001 2.81404 R12 2.06594 0.00000 -0.00000 0.00001 0.00001 2.06595 R13 2.07014 -0.00000 0.00000 0.00000 0.00001 2.07015 R14 2.87446 0.00000 -0.00000 0.00001 0.00001 2.87446 R15 2.07141 -0.00000 0.00000 -0.00000 -0.00000 2.07141 R16 2.06991 0.00000 0.00000 -0.00000 -0.00000 2.06991 R17 2.07959 0.00000 -0.00000 0.00000 0.00000 2.07959 R18 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 R19 2.06992 -0.00000 0.00000 -0.00000 -0.00000 2.06992 R20 2.07960 0.00000 -0.00000 0.00000 0.00000 2.07961 A1 1.99847 -0.00000 0.00003 -0.00004 -0.00001 1.99846 A2 1.95555 -0.00000 -0.00001 -0.00000 -0.00002 1.95553 A3 1.94539 0.00000 0.00000 -0.00002 -0.00001 1.94538 A4 2.18523 -0.00278 0.00004 -0.00001 0.00004 2.18527 A5 2.02819 0.00140 -0.00004 0.00000 -0.00004 2.02815 A6 2.06910 0.00139 0.00000 0.00000 0.00000 2.06910 A7 2.18700 -0.00495 0.00002 -0.00001 0.00001 2.18702 A8 2.06792 0.00248 -0.00002 0.00001 -0.00000 2.06791 A9 2.02826 0.00247 -0.00001 -0.00000 -0.00001 2.02825 A10 2.18695 -0.00494 0.00002 -0.00000 0.00003 2.18698 A11 2.02828 0.00247 -0.00001 -0.00000 -0.00001 2.02827 A12 2.06794 0.00247 -0.00001 0.00000 -0.00001 2.06792 A13 2.18523 -0.00277 0.00003 0.00001 0.00004 2.18526 A14 2.06914 0.00138 0.00001 -0.00002 -0.00001 2.06913 A15 2.02815 0.00139 -0.00003 0.00001 -0.00002 2.02813 A16 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A17 1.99848 0.00000 0.00003 -0.00003 0.00000 1.99849 A18 1.94541 -0.00000 0.00001 -0.00003 -0.00002 1.94539 A19 1.94037 0.00000 -0.00001 0.00001 -0.00000 1.94037 A20 1.93812 0.00000 0.00001 0.00000 0.00001 1.93814 A21 1.93881 -0.00000 0.00001 -0.00001 -0.00000 1.93881 A22 1.89212 -0.00000 -0.00000 -0.00000 -0.00000 1.89211 A23 1.87839 -0.00000 -0.00000 -0.00001 -0.00001 1.87839 A24 1.87342 -0.00000 0.00000 -0.00000 -0.00000 1.87342 A25 1.94037 0.00000 -0.00001 0.00001 0.00001 1.94037 A26 1.93813 0.00000 0.00000 0.00000 0.00000 1.93814 A27 1.93880 -0.00000 0.00001 -0.00001 0.00000 1.93880 A28 1.89215 -0.00000 -0.00000 -0.00000 -0.00001 1.89215 A29 1.87836 -0.00000 0.00000 -0.00000 -0.00000 1.87836 A30 1.87342 0.00000 0.00000 -0.00000 -0.00000 1.87341 D1 1.90842 0.00007 0.00068 0.00003 0.00072 1.90913 D2 -1.19318 -0.00008 0.00054 0.00003 0.00057 -1.19261 D3 -2.13727 0.00008 0.00071 -0.00003 0.00067 -2.13660 D4 1.04431 -0.00008 0.00057 -0.00004 0.00053 1.04484 D5 -3.13230 0.00000 0.00005 -0.00001 0.00005 -3.13226 D6 -1.02400 0.00000 0.00004 -0.00000 0.00004 -1.02396 D7 1.05958 0.00000 0.00005 -0.00001 0.00005 1.05963 D8 0.90826 -0.00000 0.00004 0.00005 0.00009 0.90835 D9 3.01657 0.00000 0.00003 0.00006 0.00009 3.01666 D10 -1.18303 -0.00000 0.00004 0.00005 0.00009 -1.18295 D11 0.03080 -0.00019 -0.00011 0.00001 -0.00010 0.03070 D12 -3.10576 -0.00032 -0.00013 -0.00001 -0.00014 -3.10590 D13 3.13154 -0.00004 0.00003 0.00001 0.00005 3.13159 D14 -0.00502 -0.00016 0.00002 -0.00001 0.00001 -0.00501 D15 0.10324 -0.00044 -0.00041 -0.00008 -0.00049 0.10275 D16 -3.04319 -0.00031 -0.00033 -0.00002 -0.00036 -3.04355 D17 -3.04328 -0.00032 -0.00039 -0.00006 -0.00045 -3.04373 D18 0.09347 -0.00019 -0.00032 -0.00000 -0.00032 0.09315 D19 0.03082 -0.00019 -0.00002 0.00007 0.00005 0.03087 D20 3.13161 -0.00003 0.00010 0.00007 0.00017 3.13179 D21 -3.10583 -0.00032 -0.00010 0.00001 -0.00008 -3.10592 D22 -0.00504 -0.00016 0.00003 0.00001 0.00004 -0.00500 D23 -2.13735 0.00008 0.00060 -0.00007 0.00053 -2.13682 D24 1.90834 0.00008 0.00057 -0.00001 0.00056 1.90890 D25 1.04419 -0.00008 0.00047 -0.00007 0.00041 1.04459 D26 -1.19331 -0.00008 0.00044 -0.00001 0.00043 -1.19288 D27 -3.13186 0.00000 0.00007 0.00002 0.00009 -3.13177 D28 -1.02361 0.00000 0.00006 0.00003 0.00010 -1.02352 D29 1.05998 0.00000 0.00007 0.00003 0.00010 1.06008 D30 0.90873 -0.00000 0.00004 0.00007 0.00011 0.90885 D31 3.01698 -0.00000 0.00004 0.00008 0.00012 3.01710 D32 -1.18261 -0.00000 0.00004 0.00008 0.00012 -1.18249 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-8.070205D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4891 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.051 -DE/DX = -0.0641 ! ! R3 R(1,16) 1.5211 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3442 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4629 -DE/DX = -0.0016 ! ! R8 R(3,14) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3442 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0886 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4891 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5211 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0961 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R17 R(8,11) 1.1005 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0961 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.5036 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.0446 -DE/DX = 0.0 ! ! A3 A(16,1,20) 111.4626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2045 -DE/DX = -0.0028 ! ! A5 A(1,2,15) 116.2067 -DE/DX = 0.0014 ! ! A6 A(3,2,15) 118.5506 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 125.3059 -DE/DX = -0.005 ! ! A8 A(2,3,14) 118.4829 -DE/DX = 0.0025 ! ! A9 A(4,3,14) 116.2107 -DE/DX = 0.0025 ! ! A10 A(3,4,5) 125.3033 -DE/DX = -0.0049 ! ! A11 A(3,4,13) 116.2122 -DE/DX = 0.0025 ! ! A12 A(5,4,13) 118.484 -DE/DX = 0.0025 ! ! A13 A(4,5,6) 125.2044 -DE/DX = -0.0028 ! ! A14 A(4,5,12) 118.5528 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.2047 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 112.042 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.5046 -DE/DX = 0.0 ! ! A18 A(7,6,8) 111.4637 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.1748 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.0463 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.0858 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.4102 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.6238 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.3393 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.1748 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.0469 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.085 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.4124 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.6224 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3388 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 109.3442 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -68.3642 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -122.4568 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 59.8348 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -179.4678 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -58.6708 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 60.7096 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 52.0397 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 172.8367 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -67.7829 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.7648 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -177.9472 -DE/DX = -0.0003 ! ! D13 D(15,2,3,4) 179.4241 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.2879 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 5.9149 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) -174.3622 -DE/DX = -0.0003 ! ! D17 D(14,3,4,5) -174.3672 -DE/DX = -0.0003 ! ! D18 D(14,3,4,13) 5.3557 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) 1.766 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.4283 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -177.9512 -DE/DX = -0.0003 ! ! D22 D(13,4,5,12) -0.2888 -DE/DX = -0.0002 ! ! D23 D(4,5,6,7) -122.4609 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 109.3399 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 59.8276 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -68.3715 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) -179.4426 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -58.6487 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 60.7325 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 52.0665 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 172.8604 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -67.7584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02213276 RMS(Int)= 0.00162554 Iteration 2 RMS(Cart)= 0.00010882 RMS(Int)= 0.00162454 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00162454 Iteration 1 RMS(Cart)= 0.00053622 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00003980 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362284 0.009834 -0.075061 2 6 0 -0.035041 0.541327 1.276526 3 6 0 1.114716 0.328252 1.940981 4 6 0 2.262362 -0.431613 1.441824 5 6 0 2.389582 -0.938411 0.202551 6 6 0 1.399500 -0.785176 -0.898636 7 1 0 1.054172 -1.752871 -1.278609 8 6 0 1.849198 0.128173 -2.028816 9 1 0 1.077440 0.209650 -2.802948 10 1 0 2.073248 1.133659 -1.656533 11 1 0 2.762648 -0.255219 -2.508045 12 1 0 3.305621 -1.480622 -0.046616 13 1 0 3.076072 -0.586300 2.148254 14 1 0 1.217443 0.746072 2.940966 15 1 0 -0.820815 1.120816 1.768414 16 6 0 -1.424201 -1.079184 -0.084594 17 1 0 -1.615503 -1.436767 -1.102953 18 1 0 -1.117972 -1.932626 0.529943 19 1 0 -2.376590 -0.707036 0.322244 20 1 0 -0.601896 0.809527 -0.784378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488744 0.000000 3 C 2.519394 1.344932 0.000000 4 C 3.063427 2.500399 1.464119 0.000000 5 C 2.923868 3.036749 2.500371 1.344926 0.000000 6 C 2.101000 2.923841 3.063372 2.519383 1.488743 7 H 2.561642 3.602561 3.834123 3.256717 2.154182 8 C 2.953272 3.827053 4.042126 3.539691 2.531525 9 H 3.090970 4.241430 4.745557 4.453465 3.474592 10 H 3.113816 3.660406 3.809143 3.476443 2.801738 11 H 3.969240 4.773314 4.780162 3.985332 2.820153 12 H 3.959267 4.122985 3.467367 2.098634 1.093254 13 H 4.137729 3.422057 2.174002 1.088620 2.093086 14 H 3.483390 2.093084 1.088621 2.173988 3.422032 15 H 2.200666 1.093253 2.098622 3.467373 4.122983 16 C 1.521091 2.531495 3.539764 4.042282 3.827167 17 H 2.172504 3.474570 4.453642 4.745953 4.241864 18 H 2.170310 2.801886 3.476707 3.809360 3.660407 19 H 2.174668 2.819914 3.985141 4.780083 4.773286 20 H 1.095470 2.154201 3.256680 3.834108 3.602535 6 7 8 9 10 6 C 0.000000 7 H 1.095475 0.000000 8 C 1.521099 2.175593 0.000000 9 H 2.172512 2.485083 1.096143 0.000000 10 H 2.170316 3.084379 1.095351 1.777553 0.000000 11 H 2.174678 2.583286 1.100473 1.772850 1.768990 12 H 2.200654 2.580881 2.939134 3.926726 3.308329 13 H 3.483386 4.146367 4.411758 5.398376 4.294219 14 H 4.137681 4.906749 5.047737 5.770606 4.692507 15 H 3.959262 4.588900 4.746922 5.032986 4.483974 16 C 2.953369 2.832289 3.994102 3.912639 4.427167 17 H 3.091369 2.694057 3.912853 3.585054 4.529948 18 H 3.113703 2.832205 4.426990 4.529607 4.936260 19 H 3.969321 3.927675 4.907376 4.747363 5.206225 20 H 2.561585 3.090746 2.832089 2.693445 2.832333 11 12 13 14 15 11 H 0.000000 12 H 2.802689 0.000000 13 H 4.678565 2.381167 0.000000 14 H 5.751692 4.271334 2.420353 0.000000 15 H 5.746545 5.204737 4.271328 2.381135 0.000000 16 C 4.907315 4.746979 5.047871 4.411786 2.938999 17 H 4.747478 5.033412 5.771006 5.398486 3.926514 18 H 5.205985 4.483849 4.692710 4.294487 3.308416 19 H 5.884424 5.746478 5.751557 4.678280 2.802301 20 H 3.927451 4.588874 4.906742 4.146349 2.581003 16 17 18 19 20 16 C 0.000000 17 H 1.096137 0.000000 18 H 1.095352 1.777572 0.000000 19 H 1.100480 1.772836 1.768991 0.000000 20 H 2.175572 2.484900 3.084344 2.583431 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2488855 2.0376912 1.3072560 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.0897459783 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001027 0.000044 -0.002351 Rot= 1.000000 0.000072 0.000020 0.000130 Ang= 0.02 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) = -311.994564460 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052987644 -0.024428699 -0.024343027 2 6 0.001127134 -0.000646104 -0.000424515 3 6 0.000045168 -0.000252189 -0.000545886 4 6 -0.000507375 0.000124166 -0.000310501 5 6 -0.001061708 0.000669645 0.000558812 6 6 -0.052700088 0.024504865 0.024865567 7 1 -0.001234633 0.000376567 0.000518527 8 6 -0.001251316 0.000428540 0.000603308 9 1 0.000068482 0.000011507 -0.000001432 10 1 0.000066766 -0.000040342 -0.000072063 11 1 0.000128681 -0.000194978 0.000039509 12 1 0.000186163 -0.000091367 -0.000021640 13 1 0.000004674 0.000023009 0.000079840 14 1 0.000064484 -0.000000563 0.000050321 15 1 -0.000135477 0.000106747 0.000117024 16 6 0.001250073 -0.000428829 -0.000607430 17 1 -0.000037294 -0.000007496 0.000057905 18 1 -0.000103655 0.000029118 0.000007442 19 1 -0.000063785 0.000212312 0.000080031 20 1 0.001166061 -0.000395909 -0.000651793 ------------------------------------------------------------------- Cartesian Forces: Max 0.052987644 RMS 0.011551304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065179652 RMS 0.007295614 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00223 0.00389 0.00398 0.00916 0.01571 Eigenvalues --- 0.01928 0.02112 0.02559 0.02718 0.04319 Eigenvalues --- 0.04978 0.06858 0.06951 0.06977 0.07000 Eigenvalues --- 0.10167 0.12191 0.14170 0.14557 0.14796 Eigenvalues --- 0.15460 0.15630 0.15909 0.16019 0.16094 Eigenvalues --- 0.16209 0.16362 0.16640 0.18809 0.20851 Eigenvalues --- 0.21930 0.28458 0.29211 0.29583 0.31269 Eigenvalues --- 0.31651 0.33136 0.33358 0.34023 0.34044 Eigenvalues --- 0.34081 0.34233 0.34350 0.34477 0.34856 Eigenvalues --- 0.35015 0.35074 0.35129 0.36863 0.48964 Eigenvalues --- 0.51818 0.58817 1.278581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.51307931D-04 EMin= 2.23142518D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01973334 RMS(Int)= 0.00013037 Iteration 2 RMS(Cart)= 0.00017372 RMS(Int)= 0.00002920 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002920 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81332 -0.00008 0.00000 -0.00294 -0.00294 2.81038 R2 3.97031 -0.06518 0.00000 0.00000 0.00000 3.97031 R3 2.87445 -0.00059 0.00000 -0.00355 -0.00355 2.87090 R4 2.07014 -0.00012 0.00000 -0.00068 -0.00068 2.06946 R5 2.54155 -0.00135 0.00000 -0.00089 -0.00090 2.54066 R6 2.06595 0.00021 0.00000 0.00098 0.00098 2.06693 R7 2.76678 -0.00213 0.00000 -0.00227 -0.00228 2.76451 R8 2.05720 0.00005 0.00000 0.00015 0.00015 2.05735 R9 2.54154 -0.00135 0.00000 -0.00084 -0.00085 2.54070 R10 2.05719 0.00005 0.00000 0.00017 0.00017 2.05737 R11 2.81332 -0.00007 0.00000 -0.00299 -0.00299 2.81032 R12 2.06595 0.00021 0.00000 0.00097 0.00097 2.06693 R13 2.07015 -0.00012 0.00000 -0.00069 -0.00069 2.06946 R14 2.87446 -0.00059 0.00000 -0.00346 -0.00346 2.87100 R15 2.07141 -0.00005 0.00000 -0.00023 -0.00023 2.07118 R16 2.06991 -0.00005 0.00000 -0.00011 -0.00011 2.06981 R17 2.07959 0.00016 0.00000 0.00089 0.00089 2.08049 R18 2.07140 -0.00005 0.00000 -0.00021 -0.00021 2.07119 R19 2.06992 -0.00005 0.00000 -0.00011 -0.00011 2.06981 R20 2.07961 0.00016 0.00000 0.00090 0.00090 2.08051 A1 1.99846 0.00097 0.00000 0.00730 0.00721 2.00567 A2 1.95553 0.00004 0.00000 0.00611 0.00600 1.96152 A3 1.94538 0.00012 0.00000 0.00637 0.00627 1.95164 A4 2.18938 -0.00299 0.00000 0.00049 0.00047 2.18985 A5 2.02609 0.00152 0.00000 0.00084 0.00085 2.02694 A6 2.06705 0.00147 0.00000 -0.00120 -0.00120 2.06585 A7 2.19430 -0.00492 0.00000 0.00051 0.00049 2.19480 A8 2.06426 0.00253 0.00000 0.00004 0.00005 2.06432 A9 2.02461 0.00239 0.00000 -0.00055 -0.00054 2.02407 A10 2.19427 -0.00491 0.00000 0.00080 0.00077 2.19504 A11 2.02463 0.00239 0.00000 -0.00060 -0.00059 2.02403 A12 2.06428 0.00252 0.00000 -0.00019 -0.00018 2.06410 A13 2.18937 -0.00298 0.00000 0.00065 0.00064 2.19001 A14 2.06708 0.00147 0.00000 -0.00154 -0.00154 2.06554 A15 2.02607 0.00152 0.00000 0.00101 0.00101 2.02708 A16 1.95550 0.00004 0.00000 0.00618 0.00607 1.96157 A17 1.99849 0.00097 0.00000 0.00756 0.00747 2.00596 A18 1.94539 0.00011 0.00000 0.00628 0.00618 1.95157 A19 1.94037 0.00011 0.00000 0.00052 0.00052 1.94088 A20 1.93814 0.00015 0.00000 0.00096 0.00096 1.93909 A21 1.93881 -0.00032 0.00000 -0.00044 -0.00044 1.93838 A22 1.89211 -0.00003 0.00000 0.00043 0.00043 1.89254 A23 1.87839 0.00006 0.00000 -0.00071 -0.00071 1.87768 A24 1.87342 0.00003 0.00000 -0.00084 -0.00084 1.87258 A25 1.94037 0.00012 0.00000 0.00059 0.00059 1.94097 A26 1.93814 0.00015 0.00000 0.00082 0.00082 1.93896 A27 1.93880 -0.00032 0.00000 -0.00040 -0.00040 1.93840 A28 1.89215 -0.00003 0.00000 0.00042 0.00042 1.89257 A29 1.87836 0.00006 0.00000 -0.00067 -0.00067 1.87769 A30 1.87341 0.00003 0.00000 -0.00084 -0.00084 1.87257 D1 1.90903 -0.00029 0.00000 0.00912 0.00910 1.91813 D2 -1.19250 -0.00038 0.00000 0.00534 0.00532 -1.18718 D3 -2.13671 0.00076 0.00000 0.02993 0.02995 -2.10676 D4 1.04495 0.00067 0.00000 0.02615 0.02617 1.07112 D5 -3.13226 0.00045 0.00000 0.01010 0.01012 -3.12214 D6 -1.02396 0.00059 0.00000 0.01159 0.01161 -1.01235 D7 1.05963 0.00051 0.00000 0.01081 0.01083 1.07046 D8 0.90835 -0.00055 0.00000 -0.01045 -0.01047 0.89788 D9 3.01666 -0.00041 0.00000 -0.00896 -0.00898 3.00768 D10 -1.18295 -0.00049 0.00000 -0.00974 -0.00976 -1.19270 D11 0.03097 0.00007 0.00000 -0.00221 -0.00221 0.02876 D12 -3.10546 -0.00003 0.00000 -0.00314 -0.00314 -3.10860 D13 3.13164 0.00016 0.00000 0.00169 0.00169 3.13333 D14 -0.00479 0.00006 0.00000 0.00076 0.00076 -0.00403 D15 0.10337 -0.00015 0.00000 -0.00771 -0.00771 0.09565 D16 -3.04311 -0.00004 0.00000 -0.00701 -0.00702 -3.05013 D17 -3.04329 -0.00004 0.00000 -0.00679 -0.00679 -3.05009 D18 0.09341 0.00006 0.00000 -0.00610 -0.00610 0.08731 D19 0.03113 0.00007 0.00000 -0.00229 -0.00229 0.02885 D20 3.13184 0.00016 0.00000 0.00141 0.00141 3.13325 D21 -3.10547 -0.00003 0.00000 -0.00299 -0.00299 -3.10847 D22 -0.00477 0.00006 0.00000 0.00070 0.00070 -0.00407 D23 -2.13692 0.00076 0.00000 0.03067 0.03069 -2.10623 D24 1.90879 -0.00029 0.00000 0.00969 0.00967 1.91846 D25 1.04470 0.00067 0.00000 0.02710 0.02712 1.07182 D26 -1.19277 -0.00038 0.00000 0.00612 0.00610 -1.18667 D27 -3.13177 0.00045 0.00000 0.01040 0.01042 -3.12135 D28 -1.02352 0.00059 0.00000 0.01196 0.01198 -1.01154 D29 1.06008 0.00052 0.00000 0.01124 0.01126 1.07134 D30 0.90885 -0.00055 0.00000 -0.01040 -0.01042 0.89842 D31 3.01710 -0.00041 0.00000 -0.00885 -0.00887 3.00823 D32 -1.18249 -0.00049 0.00000 -0.00957 -0.00959 -1.19207 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.056150 0.001800 NO RMS Displacement 0.019715 0.001200 NO Predicted change in Energy=-7.652425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357191 0.014377 -0.068438 2 6 0 -0.034356 0.534622 1.286869 3 6 0 1.116014 0.323533 1.949934 4 6 0 2.267763 -0.424961 1.446593 5 6 0 2.396381 -0.929308 0.206950 6 6 0 1.402545 -0.787040 -0.890180 7 1 0 1.040272 -1.754744 -1.252916 8 6 0 1.833711 0.118315 -2.031500 9 1 0 1.050159 0.195534 -2.793961 10 1 0 2.065405 1.125824 -1.669681 11 1 0 2.739325 -0.269064 -2.523316 12 1 0 3.317107 -1.464126 -0.043179 13 1 0 3.084507 -0.573603 2.150955 14 1 0 1.216283 0.735229 2.952793 15 1 0 -0.822756 1.107490 1.783442 16 6 0 -1.418361 -1.072303 -0.100861 17 1 0 -1.594245 -1.424366 -1.123794 18 1 0 -1.124020 -1.929196 0.514581 19 1 0 -2.377202 -0.700857 0.292531 20 1 0 -0.573642 0.816127 -0.782307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487190 0.000000 3 C 2.517884 1.344458 0.000000 4 C 3.062470 2.499212 1.462915 0.000000 5 C 2.923788 3.036082 2.499388 1.344479 0.000000 6 C 2.101000 2.924213 3.062960 2.517978 1.487160 7 H 2.546700 3.584205 3.818798 3.249985 2.156753 8 C 2.943546 3.830738 4.050805 3.546925 2.534712 9 H 3.072772 4.236075 4.746079 4.455320 3.476068 10 H 3.109383 3.674195 3.827092 3.486696 2.802651 11 H 3.961713 4.780870 4.795443 4.000856 2.829820 12 H 3.960691 4.122660 3.465982 2.097715 1.093770 13 H 4.137235 3.420835 2.172608 1.088711 2.092654 14 H 3.481851 2.092760 1.088702 2.172622 3.420960 15 H 2.200251 1.093772 2.097889 3.466003 4.122707 16 C 1.519213 2.534457 3.546431 4.049836 3.829811 17 H 2.171189 3.475943 4.455161 4.745609 4.235689 18 H 2.169196 2.802533 3.486083 3.825645 3.672551 19 H 2.173086 2.829142 3.999866 4.794130 4.779813 20 H 1.095109 2.156749 3.250036 3.818622 3.584160 6 7 8 9 10 6 C 0.000000 7 H 1.095112 0.000000 8 C 1.519270 2.178092 0.000000 9 H 2.171177 2.485659 1.096022 0.000000 10 H 2.169344 3.085816 1.095295 1.777687 0.000000 11 H 2.173110 2.589969 1.100946 1.772677 1.768777 12 H 2.200319 2.594591 2.942448 3.931962 3.304558 13 H 3.481818 4.142503 4.419974 5.402069 4.303938 14 H 4.137685 4.890698 5.060136 5.774431 4.716020 15 H 3.960993 4.569762 4.752795 5.029124 4.501763 16 C 2.943113 2.799613 3.964960 3.867013 4.407901 17 H 3.072704 2.658290 3.867128 3.522273 4.493830 18 H 3.108280 2.799757 4.407152 4.493103 4.927126 19 H 3.961404 3.895923 4.878929 4.698590 5.188815 20 H 2.546978 3.071737 2.800495 2.658687 2.801413 11 12 13 14 15 11 H 0.000000 12 H 2.813020 0.000000 13 H 4.696882 2.379361 0.000000 14 H 5.772003 4.269247 2.417901 0.000000 15 H 5.755995 5.204634 4.269408 2.379840 0.000000 16 C 4.878507 4.752001 5.059170 4.419652 2.942250 17 H 4.698214 5.028985 5.773950 5.401988 3.931604 18 H 5.187512 4.500110 4.714557 4.303609 3.304879 19 H 5.856132 5.755036 5.770633 4.696006 2.812337 20 H 3.896729 4.569879 4.890545 4.142626 2.594228 16 17 18 19 20 16 C 0.000000 17 H 1.096027 0.000000 18 H 1.095294 1.777705 0.000000 19 H 1.100956 1.772699 1.768781 0.000000 20 H 2.178093 2.485569 3.085714 2.590241 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2407424 2.0537571 1.3055704 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.2785873156 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001788 0.000112 0.004054 Rot= 1.000000 -0.000103 -0.000021 -0.000179 Ang= -0.02 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 Symmetry not 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) = -311.994642257 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054586118 -0.024934730 -0.025495030 2 6 0.000003349 0.000057608 0.000017927 3 6 0.000044012 -0.000021417 -0.000027412 4 6 -0.000024842 0.000015312 0.000022690 5 6 0.000055025 -0.000021837 0.000058976 6 6 -0.054615121 0.024948600 0.025476336 7 1 -0.000048783 0.000002434 0.000025360 8 6 0.000006505 -0.000012535 -0.000009641 9 1 -0.000007597 0.000000519 -0.000006711 10 1 -0.000003934 0.000000056 0.000005134 11 1 0.000004145 0.000005322 -0.000005916 12 1 -0.000014673 0.000018321 -0.000014370 13 1 0.000000103 0.000002365 0.000001839 14 1 -0.000006467 -0.000001176 0.000005269 15 1 0.000014467 -0.000022550 -0.000003099 16 6 -0.000036335 -0.000009701 -0.000012171 17 1 0.000000005 -0.000002548 -0.000004874 18 1 -0.000002517 -0.000005979 0.000000755 19 1 -0.000006201 -0.000010323 -0.000002907 20 1 0.000052742 -0.000007742 -0.000032152 ------------------------------------------------------------------- Cartesian Forces: Max 0.054615121 RMS 0.011906368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063690051 RMS 0.007120033 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.78D-05 DEPred=-7.65D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 7.0438D-01 2.1943D-01 Trust test= 1.02D+00 RLast= 7.31D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00389 0.00398 0.00915 0.01571 Eigenvalues --- 0.01927 0.02111 0.02558 0.02717 0.04270 Eigenvalues --- 0.04955 0.06852 0.06944 0.06977 0.07000 Eigenvalues --- 0.10217 0.12270 0.14189 0.14564 0.14830 Eigenvalues --- 0.15462 0.15634 0.15909 0.16021 0.16099 Eigenvalues --- 0.16209 0.16360 0.16649 0.18801 0.20693 Eigenvalues --- 0.21932 0.28430 0.29206 0.29586 0.31317 Eigenvalues --- 0.31661 0.33144 0.33368 0.34024 0.34045 Eigenvalues --- 0.34086 0.34234 0.34349 0.34478 0.34862 Eigenvalues --- 0.35021 0.35074 0.35131 0.36857 0.48911 Eigenvalues --- 0.51820 0.58825 1.278431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.14924716D-07 EMin= 2.22873035D-03 Quartic linear search produced a step of 0.03138. Iteration 1 RMS(Cart)= 0.00490230 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81038 0.00054 -0.00009 0.00016 0.00007 2.81045 R2 3.97031 -0.06369 0.00000 0.00000 0.00000 3.97031 R3 2.87090 0.00005 -0.00011 0.00016 0.00005 2.87095 R4 2.06946 0.00000 -0.00002 0.00009 0.00007 2.06953 R5 2.54066 -0.00088 -0.00003 0.00003 0.00001 2.54066 R6 2.06693 -0.00002 0.00003 -0.00007 -0.00004 2.06689 R7 2.76451 -0.00159 -0.00007 -0.00006 -0.00013 2.76437 R8 2.05735 0.00000 0.00000 0.00001 0.00001 2.05736 R9 2.54070 -0.00093 -0.00003 0.00000 -0.00002 2.54067 R10 2.05737 0.00000 0.00001 0.00000 0.00001 2.05737 R11 2.81032 0.00052 -0.00009 0.00022 0.00013 2.81045 R12 2.06693 -0.00002 0.00003 -0.00006 -0.00003 2.06690 R13 2.06946 0.00001 -0.00002 0.00009 0.00007 2.06953 R14 2.87100 0.00001 -0.00011 0.00006 -0.00005 2.87095 R15 2.07118 0.00001 -0.00001 0.00003 0.00002 2.07121 R16 2.06981 0.00000 -0.00000 0.00002 0.00001 2.06982 R17 2.08049 0.00000 0.00003 -0.00001 0.00002 2.08051 R18 2.07119 0.00000 -0.00001 0.00001 0.00000 2.07120 R19 2.06981 0.00000 -0.00000 0.00003 0.00002 2.06983 R20 2.08051 0.00000 0.00003 -0.00002 0.00001 2.08052 A1 2.00567 0.00004 0.00023 0.00026 0.00048 2.00616 A2 1.96152 -0.00000 0.00019 -0.00042 -0.00023 1.96129 A3 1.95164 -0.00001 0.00020 -0.00021 -0.00002 1.95163 A4 2.18985 -0.00274 0.00001 0.00024 0.00026 2.19011 A5 2.02694 0.00138 0.00003 -0.00019 -0.00016 2.02678 A6 2.06585 0.00136 -0.00004 -0.00004 -0.00008 2.06577 A7 2.19480 -0.00487 0.00002 0.00019 0.00020 2.19500 A8 2.06432 0.00243 0.00000 -0.00016 -0.00015 2.06416 A9 2.02407 0.00244 -0.00002 -0.00004 -0.00005 2.02402 A10 2.19504 -0.00494 0.00002 0.00002 0.00004 2.19509 A11 2.02403 0.00247 -0.00002 0.00001 -0.00001 2.02403 A12 2.06410 0.00247 -0.00001 -0.00003 -0.00003 2.06407 A13 2.19001 -0.00282 0.00002 0.00014 0.00016 2.19017 A14 2.06554 0.00143 -0.00005 0.00016 0.00011 2.06565 A15 2.02708 0.00139 0.00003 -0.00029 -0.00025 2.02683 A16 1.96157 0.00000 0.00019 -0.00036 -0.00017 1.96140 A17 2.00596 0.00002 0.00023 0.00011 0.00034 2.00630 A18 1.95157 0.00000 0.00019 -0.00019 -0.00000 1.95156 A19 1.94088 -0.00000 0.00002 -0.00003 -0.00002 1.94087 A20 1.93909 -0.00001 0.00003 -0.00004 -0.00001 1.93908 A21 1.93838 0.00001 -0.00001 0.00014 0.00012 1.93850 A22 1.89254 0.00000 0.00001 -0.00007 -0.00005 1.89249 A23 1.87768 -0.00000 -0.00002 -0.00001 -0.00003 1.87765 A24 1.87258 -0.00000 -0.00003 0.00001 -0.00002 1.87256 A25 1.94097 -0.00001 0.00002 -0.00006 -0.00004 1.94092 A26 1.93896 0.00001 0.00003 0.00009 0.00012 1.93907 A27 1.93840 0.00002 -0.00001 0.00010 0.00008 1.93848 A28 1.89257 -0.00000 0.00001 -0.00008 -0.00006 1.89250 A29 1.87769 -0.00001 -0.00002 -0.00004 -0.00006 1.87763 A30 1.87257 -0.00001 -0.00003 -0.00001 -0.00004 1.87253 D1 1.91813 0.00008 0.00029 0.00483 0.00512 1.92325 D2 -1.18718 -0.00003 0.00017 0.00444 0.00460 -1.18257 D3 -2.10676 0.00010 0.00094 0.00438 0.00532 -2.10144 D4 1.07112 -0.00001 0.00082 0.00398 0.00481 1.07592 D5 -3.12214 0.00001 0.00032 -0.00032 -0.00000 -3.12215 D6 -1.01235 0.00001 0.00036 -0.00040 -0.00003 -1.01238 D7 1.07046 0.00001 0.00034 -0.00029 0.00005 1.07050 D8 0.89788 -0.00001 -0.00033 0.00023 -0.00010 0.89779 D9 3.00768 -0.00001 -0.00028 0.00016 -0.00013 3.00755 D10 -1.19270 -0.00001 -0.00031 0.00026 -0.00004 -1.19275 D11 0.02876 -0.00010 -0.00007 -0.00050 -0.00057 0.02819 D12 -3.10860 -0.00021 -0.00010 -0.00041 -0.00051 -3.10911 D13 3.13333 0.00001 0.00005 -0.00010 -0.00005 3.13328 D14 -0.00403 -0.00010 0.00002 -0.00001 0.00001 -0.00402 D15 0.09565 -0.00033 -0.00024 -0.00223 -0.00247 0.09318 D16 -3.05013 -0.00023 -0.00022 -0.00193 -0.00215 -3.05228 D17 -3.05009 -0.00022 -0.00021 -0.00232 -0.00253 -3.05262 D18 0.08731 -0.00012 -0.00019 -0.00202 -0.00221 0.08510 D19 0.02885 -0.00013 -0.00007 -0.00034 -0.00041 0.02844 D20 3.13325 -0.00001 0.00004 0.00034 0.00039 3.13363 D21 -3.10847 -0.00023 -0.00009 -0.00064 -0.00073 -3.10920 D22 -0.00407 -0.00011 0.00002 0.00004 0.00006 -0.00401 D23 -2.10623 0.00010 0.00096 0.00379 0.00475 -2.10148 D24 1.91846 0.00007 0.00030 0.00430 0.00460 1.92306 D25 1.07182 -0.00002 0.00085 0.00312 0.00397 1.07579 D26 -1.18667 -0.00004 0.00019 0.00363 0.00382 -1.18285 D27 -3.12135 0.00001 0.00033 -0.00044 -0.00011 -3.12147 D28 -1.01154 0.00001 0.00038 -0.00058 -0.00020 -1.01174 D29 1.07134 0.00001 0.00035 -0.00050 -0.00015 1.07119 D30 0.89842 -0.00001 -0.00033 0.00015 -0.00018 0.89824 D31 3.00823 -0.00002 -0.00028 0.00001 -0.00027 3.00796 D32 -1.19207 -0.00001 -0.00030 0.00009 -0.00022 -1.19229 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011815 0.001800 NO RMS Displacement 0.004903 0.001200 NO Predicted change in Energy=-4.219113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356281 0.014738 -0.067004 2 6 0 -0.034646 0.531752 1.289862 3 6 0 1.116233 0.321865 1.952433 4 6 0 2.269899 -0.422504 1.447576 5 6 0 2.398934 -0.925939 0.207619 6 6 0 1.403362 -0.787160 -0.888476 7 1 0 1.040938 -1.756144 -1.247739 8 6 0 1.831994 0.115056 -2.033194 9 1 0 1.047087 0.189477 -2.794558 10 1 0 2.063544 1.123818 -1.674767 11 1 0 2.737062 -0.273072 -2.525448 12 1 0 3.320996 -1.457873 -0.043669 13 1 0 3.087766 -0.568934 2.151104 14 1 0 1.215312 0.731389 2.956305 15 1 0 -0.824398 1.101448 1.787888 16 6 0 -1.419575 -1.069756 -0.104005 17 1 0 -1.594072 -1.419136 -1.128097 18 1 0 -1.128277 -1.928699 0.510046 19 1 0 -2.378517 -0.697339 0.288236 20 1 0 -0.569664 0.818495 -0.779597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487225 0.000000 3 C 2.518085 1.344461 0.000000 4 C 3.062999 2.499282 1.462844 0.000000 5 C 2.924295 3.036186 2.499342 1.344466 0.000000 6 C 2.101000 2.924474 3.063191 2.518133 1.487227 7 H 2.546052 3.582006 3.816398 3.248641 2.156725 8 C 2.943555 3.834146 4.054664 3.549153 2.535021 9 H 3.072381 4.239078 4.749340 4.457072 3.476306 10 H 3.109745 3.679941 3.833680 3.490375 2.803099 11 H 3.961761 4.784004 4.799214 4.003185 2.830233 12 H 3.961249 4.122772 3.465959 2.097762 1.093754 13 H 4.137891 3.420922 2.172542 1.088715 2.092625 14 H 3.481938 2.092674 1.088709 2.172531 3.420961 15 H 2.200158 1.093751 2.097825 3.465965 4.122792 16 C 1.519239 2.534900 3.549065 4.054449 3.833901 17 H 2.171183 3.476248 4.457185 4.749489 4.239278 18 H 2.169311 2.803206 3.490464 3.833430 3.679430 19 H 2.173174 2.829779 4.002699 4.798685 4.783597 20 H 1.095146 2.156647 3.248519 3.816215 3.581929 6 7 8 9 10 6 C 0.000000 7 H 1.095150 0.000000 8 C 1.519242 2.178095 0.000000 9 H 2.171152 2.485584 1.096035 0.000000 10 H 2.169315 3.085816 1.095302 1.777670 0.000000 11 H 2.173182 2.590151 1.100956 1.772677 1.768781 12 H 2.200198 2.595653 2.940993 3.930879 3.302544 13 H 3.481937 4.141390 4.421895 5.403622 4.307172 14 H 4.138078 4.887966 5.065102 5.778788 4.724439 15 H 3.961398 4.567312 4.757106 5.033186 4.508956 16 C 2.943506 2.798817 3.962101 3.861238 4.405811 17 H 3.072690 2.659166 3.861460 3.512898 4.488164 18 H 3.109368 2.797333 4.405474 4.487681 4.927371 19 H 3.961733 3.895248 4.876210 4.693061 5.186704 20 H 2.546137 3.072777 2.798981 2.658875 2.797916 11 12 13 14 15 11 H 0.000000 12 H 2.811398 0.000000 13 H 4.699007 2.379420 0.000000 14 H 5.777048 4.269265 2.417700 0.000000 15 H 5.760049 5.204711 4.269324 2.379612 0.000000 16 C 4.876035 4.756814 5.064826 4.421792 2.940684 17 H 4.693056 5.033426 5.778894 5.403678 3.930484 18 H 5.186151 4.508248 4.724093 4.307280 3.302577 19 H 5.853714 5.759602 5.776419 4.698453 2.810672 20 H 3.895375 4.567349 4.887818 4.141339 2.595560 16 17 18 19 20 16 C 0.000000 17 H 1.096029 0.000000 18 H 1.095306 1.777676 0.000000 19 H 1.100962 1.772666 1.768770 0.000000 20 H 2.178133 2.485529 3.085822 2.590360 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2392385 2.0552327 1.3036288 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.2377338292 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000472 -0.000035 0.000919 Rot= 1.000000 -0.000019 -0.000013 -0.000054 Ang= -0.01 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) = -311.994642644 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054614959 -0.024854659 -0.025506485 2 6 -0.000013003 0.000004222 -0.000001477 3 6 0.000001441 -0.000010761 -0.000001075 4 6 0.000002818 0.000004097 -0.000001789 5 6 0.000014395 -0.000004808 0.000002339 6 6 -0.054627944 0.024857587 0.025509519 7 1 0.000009399 -0.000000305 0.000002077 8 6 -0.000007647 0.000009808 0.000005239 9 1 -0.000001502 -0.000000681 -0.000000131 10 1 0.000000123 0.000002593 -0.000000542 11 1 -0.000003699 -0.000000921 0.000005151 12 1 -0.000001376 0.000005227 -0.000002271 13 1 -0.000001958 0.000003176 -0.000000408 14 1 -0.000001651 0.000004806 -0.000000517 15 1 0.000004302 -0.000001358 0.000002258 16 6 0.000005299 -0.000008272 -0.000003844 17 1 0.000003373 -0.000000501 -0.000003141 18 1 0.000000849 -0.000001624 0.000000686 19 1 0.000004991 0.000000076 -0.000002673 20 1 -0.000003168 -0.000007704 -0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.054627944 RMS 0.011905165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063644881 RMS 0.007114865 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-07 DEPred=-4.22D-07 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.41D-02 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00233 0.00389 0.00402 0.00917 0.01577 Eigenvalues --- 0.01925 0.02112 0.02563 0.02717 0.04083 Eigenvalues --- 0.04953 0.06852 0.06942 0.06976 0.06998 Eigenvalues --- 0.10188 0.12329 0.14154 0.14572 0.14849 Eigenvalues --- 0.15447 0.15634 0.15819 0.16015 0.16096 Eigenvalues --- 0.16209 0.16359 0.16647 0.18858 0.20390 Eigenvalues --- 0.21926 0.28418 0.29160 0.29590 0.31245 Eigenvalues --- 0.31636 0.33156 0.33377 0.34025 0.34043 Eigenvalues --- 0.34081 0.34233 0.34347 0.34476 0.34848 Eigenvalues --- 0.35006 0.35079 0.35129 0.36918 0.51777 Eigenvalues --- 0.54229 0.58876 1.269331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.21634071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23184 -0.23184 Iteration 1 RMS(Cart)= 0.00131582 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81045 0.00049 0.00002 -0.00002 -0.00001 2.81044 R2 3.97031 -0.06364 0.00000 0.00000 -0.00000 3.97031 R3 2.87095 -0.00001 0.00001 -0.00002 -0.00001 2.87094 R4 2.06953 -0.00000 0.00002 -0.00002 -0.00001 2.06952 R5 2.54066 -0.00090 0.00000 0.00001 0.00001 2.54067 R6 2.06689 -0.00000 -0.00001 0.00000 -0.00001 2.06688 R7 2.76437 -0.00155 -0.00003 0.00003 -0.00000 2.76437 R8 2.05736 0.00000 0.00000 -0.00000 0.00000 2.05736 R9 2.54067 -0.00093 -0.00001 -0.00000 -0.00001 2.54066 R10 2.05737 -0.00000 0.00000 -0.00001 -0.00001 2.05737 R11 2.81045 0.00048 0.00003 -0.00004 -0.00001 2.81044 R12 2.06690 -0.00000 -0.00001 -0.00000 -0.00001 2.06689 R13 2.06953 -0.00000 0.00002 -0.00002 -0.00001 2.06953 R14 2.87095 -0.00000 -0.00001 0.00002 0.00001 2.87096 R15 2.07121 0.00000 0.00001 0.00000 0.00001 2.07121 R16 2.06982 0.00000 0.00000 0.00000 0.00001 2.06983 R17 2.08051 -0.00001 0.00000 -0.00002 -0.00001 2.08049 R18 2.07120 0.00000 0.00000 0.00001 0.00001 2.07120 R19 2.06983 0.00000 0.00001 -0.00000 0.00000 2.06983 R20 2.08052 -0.00000 0.00000 -0.00001 -0.00001 2.08051 A1 2.00616 0.00002 0.00011 -0.00001 0.00010 2.00626 A2 1.96129 -0.00000 -0.00005 0.00011 0.00005 1.96135 A3 1.95163 -0.00001 -0.00000 -0.00004 -0.00004 1.95158 A4 2.19011 -0.00276 0.00006 -0.00002 0.00005 2.19015 A5 2.02678 0.00139 -0.00004 0.00006 0.00002 2.02679 A6 2.06577 0.00137 -0.00002 -0.00004 -0.00006 2.06571 A7 2.19500 -0.00488 0.00005 0.00004 0.00009 2.19509 A8 2.06416 0.00244 -0.00004 -0.00002 -0.00006 2.06410 A9 2.02402 0.00244 -0.00001 -0.00002 -0.00003 2.02399 A10 2.19509 -0.00491 0.00001 0.00001 0.00003 2.19511 A11 2.02403 0.00245 -0.00000 -0.00001 -0.00002 2.02401 A12 2.06407 0.00245 -0.00001 0.00000 -0.00001 2.06406 A13 2.19017 -0.00279 0.00004 -0.00005 -0.00001 2.19017 A14 2.06565 0.00140 0.00003 0.00001 0.00003 2.06569 A15 2.02683 0.00140 -0.00006 0.00003 -0.00003 2.02680 A16 1.96140 -0.00001 -0.00004 0.00004 0.00000 1.96140 A17 2.00630 0.00002 0.00008 -0.00005 0.00003 2.00633 A18 1.95156 0.00000 -0.00000 0.00002 0.00002 1.95158 A19 1.94087 -0.00000 -0.00000 -0.00002 -0.00003 1.94084 A20 1.93908 0.00000 -0.00000 0.00001 0.00001 1.93909 A21 1.93850 -0.00001 0.00003 -0.00001 0.00001 1.93851 A22 1.89249 -0.00000 -0.00001 0.00001 -0.00001 1.89248 A23 1.87765 0.00000 -0.00001 0.00001 -0.00000 1.87765 A24 1.87256 0.00000 -0.00000 0.00001 0.00001 1.87257 A25 1.94092 -0.00000 -0.00001 -0.00004 -0.00005 1.94087 A26 1.93907 0.00000 0.00003 -0.00001 0.00002 1.93909 A27 1.93848 -0.00000 0.00002 -0.00001 0.00001 1.93849 A28 1.89250 0.00000 -0.00001 0.00002 0.00000 1.89251 A29 1.87763 0.00000 -0.00001 0.00001 -0.00000 1.87763 A30 1.87253 0.00000 -0.00001 0.00003 0.00002 1.87256 D1 1.92325 0.00006 0.00119 0.00002 0.00120 1.92445 D2 -1.18257 -0.00008 0.00107 -0.00006 0.00100 -1.18157 D3 -2.10144 0.00007 0.00123 0.00006 0.00129 -2.10015 D4 1.07592 -0.00008 0.00111 -0.00002 0.00109 1.07701 D5 -3.12215 0.00000 -0.00000 0.00026 0.00026 -3.12189 D6 -1.01238 0.00000 -0.00001 0.00025 0.00024 -1.01214 D7 1.07050 0.00001 0.00001 0.00027 0.00029 1.07079 D8 0.89779 -0.00000 -0.00002 0.00014 0.00012 0.89791 D9 3.00755 -0.00000 -0.00003 0.00014 0.00011 3.00766 D10 -1.19275 -0.00000 -0.00001 0.00016 0.00015 -1.19260 D11 0.02819 -0.00019 -0.00013 -0.00001 -0.00014 0.02805 D12 -3.10911 -0.00031 -0.00012 -0.00015 -0.00027 -3.10938 D13 3.13328 -0.00004 -0.00001 0.00008 0.00007 3.13335 D14 -0.00402 -0.00016 0.00000 -0.00006 -0.00006 -0.00408 D15 0.09318 -0.00041 -0.00057 -0.00033 -0.00091 0.09228 D16 -3.05228 -0.00030 -0.00050 -0.00030 -0.00080 -3.05308 D17 -3.05262 -0.00030 -0.00059 -0.00019 -0.00078 -3.05340 D18 0.08510 -0.00018 -0.00051 -0.00016 -0.00068 0.08443 D19 0.02844 -0.00020 -0.00009 0.00007 -0.00002 0.02842 D20 3.13363 -0.00005 0.00009 -0.00000 0.00009 3.13372 D21 -3.10920 -0.00031 -0.00017 0.00004 -0.00013 -3.10933 D22 -0.00401 -0.00016 0.00001 -0.00003 -0.00002 -0.00403 D23 -2.10148 0.00006 0.00110 -0.00014 0.00096 -2.10052 D24 1.92306 0.00005 0.00107 -0.00015 0.00091 1.92398 D25 1.07579 -0.00008 0.00092 -0.00006 0.00086 1.07665 D26 -1.18285 -0.00009 0.00089 -0.00008 0.00081 -1.18204 D27 -3.12147 0.00000 -0.00003 0.00025 0.00023 -3.12124 D28 -1.01174 0.00000 -0.00005 0.00025 0.00021 -1.01154 D29 1.07119 0.00000 -0.00003 0.00027 0.00023 1.07142 D30 0.89824 -0.00000 -0.00004 0.00022 0.00018 0.89842 D31 3.00796 -0.00000 -0.00006 0.00022 0.00016 3.00813 D32 -1.19229 -0.00000 -0.00005 0.00024 0.00019 -1.19210 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002930 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-4.040487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355997 0.015000 -0.066702 2 6 0 -0.034715 0.531054 1.290608 3 6 0 1.116286 0.321399 1.953053 4 6 0 2.270490 -0.421861 1.447792 5 6 0 2.399596 -0.925206 0.207812 6 6 0 1.403506 -0.787452 -0.887934 7 1 0 1.041197 -1.756777 -1.246385 8 6 0 1.831315 0.114163 -2.033439 9 1 0 1.045928 0.187990 -2.794371 10 1 0 2.062895 1.123186 -1.675755 11 1 0 2.736146 -0.274095 -2.526011 12 1 0 3.322042 -1.456322 -0.043779 13 1 0 3.088698 -0.567561 2.151070 14 1 0 1.215074 0.730382 2.957176 15 1 0 -0.824769 1.099954 1.789058 16 6 0 -1.419718 -1.069022 -0.104965 17 1 0 -1.593631 -1.417781 -1.129371 18 1 0 -1.129210 -1.928412 0.508835 19 1 0 -2.378777 -0.696398 0.286781 20 1 0 -0.568659 0.819240 -0.778960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487221 0.000000 3 C 2.518115 1.344466 0.000000 4 C 3.063164 2.499344 1.462843 0.000000 5 C 2.924489 3.036283 2.499355 1.344462 0.000000 6 C 2.101000 2.924548 3.063209 2.518121 1.487222 7 H 2.546173 3.581633 3.815869 3.248346 2.156721 8 C 2.943165 3.834730 4.055408 3.549531 2.535041 9 H 3.071726 4.239403 4.749819 4.457288 3.476309 10 H 3.109367 3.681018 3.834994 3.490961 2.803052 11 H 3.961455 4.784613 4.800060 4.003722 2.830371 12 H 3.961475 4.122872 3.465977 2.097775 1.093750 13 H 4.138093 3.420973 2.172527 1.088712 2.092612 14 H 3.481935 2.092642 1.088710 2.172511 3.420975 15 H 2.200163 1.093748 2.097792 3.465979 4.122880 16 C 1.519234 2.534976 3.549651 4.055553 3.834798 17 H 2.171145 3.476274 4.457548 4.750270 4.239877 18 H 2.169321 2.803224 3.491371 3.835271 3.680967 19 H 2.173173 2.830007 4.003478 4.799896 4.784500 20 H 1.095143 2.156678 3.248196 3.815694 3.581529 6 7 8 9 10 6 C 0.000000 7 H 1.095146 0.000000 8 C 1.519247 2.178108 0.000000 9 H 2.171141 2.485639 1.096038 0.000000 10 H 2.169330 3.085840 1.095306 1.777671 0.000000 11 H 2.173192 2.590104 1.100950 1.772675 1.768784 12 H 2.200173 2.595917 2.940652 3.930675 3.301917 13 H 3.481920 4.141158 4.422202 5.403809 4.307608 14 H 4.138139 4.887342 5.066134 5.779541 4.726218 15 H 3.961539 4.566908 4.757946 5.033787 4.510440 16 C 2.943283 2.798562 3.960828 3.859067 4.404742 17 H 3.072205 2.659123 3.859333 3.509701 4.486115 18 H 3.109245 2.796592 4.404541 4.485706 4.926887 19 H 3.961554 3.895026 4.874968 4.690869 5.185642 20 H 2.546128 3.073432 2.798343 2.658430 2.796730 11 12 13 14 15 11 H 0.000000 12 H 2.811123 0.000000 13 H 4.699522 2.379435 0.000000 14 H 5.778233 4.269277 2.417629 0.000000 15 H 5.760898 5.204794 4.269295 2.379504 0.000000 16 C 4.874893 4.757944 5.066259 4.422295 2.940365 17 H 4.691012 5.034266 5.779999 5.404008 3.930314 18 H 5.185368 4.510199 4.726479 4.308042 3.301918 19 H 5.852571 5.760737 5.778016 4.699199 2.810456 20 H 3.894779 4.566862 4.887183 4.141051 2.595979 16 17 18 19 20 16 C 0.000000 17 H 1.096033 0.000000 18 H 1.095307 1.777682 0.000000 19 H 1.100958 1.772663 1.768781 0.000000 20 H 2.178097 2.485482 3.085811 2.590269 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2388405 2.0558615 1.3032465 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.2333670294 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000128 -0.000006 0.000230 Rot= 1.000000 -0.000001 -0.000002 -0.000003 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) = -311.994642687 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054614648 -0.024904381 -0.025488277 2 6 -0.000005191 0.000000306 -0.000002705 3 6 -0.000000504 -0.000002673 -0.000001187 4 6 0.000000667 0.000002600 -0.000000556 5 6 0.000003882 0.000003093 -0.000000455 6 6 -0.054617018 0.024906796 0.025494218 7 1 0.000005272 -0.000003103 -0.000000896 8 6 0.000000307 -0.000000695 0.000001340 9 1 0.000000972 -0.000000842 0.000000154 10 1 -0.000000851 -0.000000373 -0.000000244 11 1 0.000000817 -0.000000268 0.000000761 12 1 0.000000269 0.000000532 -0.000000275 13 1 -0.000000878 0.000002592 0.000001444 14 1 -0.000001420 0.000001653 0.000000432 15 1 -0.000000380 0.000000882 -0.000000209 16 6 -0.000000288 -0.000001759 -0.000000611 17 1 0.000001440 -0.000001511 0.000000006 18 1 0.000000079 -0.000000608 -0.000000237 19 1 0.000000138 -0.000001282 -0.000000764 20 1 -0.000001960 -0.000000961 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.054617018 RMS 0.011906555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063634926 RMS 0.007113716 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 12 out of 21 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= -4.24D-08 DEPred=-4.04D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.41D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00227 0.00388 0.00402 0.00918 0.01581 Eigenvalues --- 0.01933 0.02112 0.02562 0.02710 0.04321 Eigenvalues --- 0.04938 0.06842 0.06940 0.06977 0.06997 Eigenvalues --- 0.10103 0.12296 0.14100 0.14576 0.14697 Eigenvalues --- 0.15403 0.15635 0.15709 0.16012 0.16092 Eigenvalues --- 0.16209 0.16358 0.16577 0.18738 0.20466 Eigenvalues --- 0.21900 0.28430 0.29106 0.29587 0.31251 Eigenvalues --- 0.31648 0.33161 0.33376 0.34025 0.34042 Eigenvalues --- 0.34080 0.34231 0.34351 0.34477 0.34841 Eigenvalues --- 0.34998 0.35079 0.35132 0.36919 0.51741 Eigenvalues --- 0.53286 0.58703 1.263001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.15064674D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23625 -0.20325 -0.03300 Iteration 1 RMS(Cart)= 0.00048878 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81044 0.00048 0.00000 -0.00001 -0.00001 2.81043 R2 3.97031 -0.06363 -0.00000 0.00000 -0.00000 3.97031 R3 2.87094 0.00000 -0.00000 0.00000 0.00000 2.87094 R4 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R5 2.54067 -0.00092 0.00000 -0.00000 0.00000 2.54068 R6 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06689 R7 2.76437 -0.00156 -0.00000 0.00000 -0.00000 2.76437 R8 2.05736 0.00000 0.00000 0.00000 0.00000 2.05737 R9 2.54066 -0.00092 -0.00000 -0.00000 -0.00000 2.54066 R10 2.05737 0.00000 -0.00000 0.00000 -0.00000 2.05737 R11 2.81044 0.00048 0.00000 -0.00000 -0.00000 2.81044 R12 2.06689 0.00000 -0.00000 0.00000 0.00000 2.06689 R13 2.06953 0.00000 0.00000 0.00001 0.00001 2.06954 R14 2.87096 -0.00000 0.00000 0.00000 0.00000 2.87096 R15 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 R16 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R17 2.08049 0.00000 -0.00000 0.00000 -0.00000 2.08049 R18 2.07120 -0.00000 0.00000 -0.00000 -0.00000 2.07120 R19 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R20 2.08051 0.00000 -0.00000 0.00000 -0.00000 2.08051 A1 2.00626 0.00000 0.00004 -0.00003 0.00001 2.00628 A2 1.96135 0.00000 0.00001 -0.00002 -0.00001 1.96133 A3 1.95158 -0.00000 -0.00001 -0.00003 -0.00004 1.95155 A4 2.19015 -0.00276 0.00002 0.00000 0.00002 2.19018 A5 2.02679 0.00139 -0.00000 -0.00001 -0.00001 2.02678 A6 2.06571 0.00138 -0.00002 0.00000 -0.00001 2.06570 A7 2.19509 -0.00490 0.00003 -0.00000 0.00003 2.19512 A8 2.06410 0.00245 -0.00002 0.00000 -0.00002 2.06408 A9 2.02399 0.00245 -0.00001 0.00000 -0.00001 2.02398 A10 2.19511 -0.00490 0.00001 -0.00001 0.00000 2.19512 A11 2.02401 0.00245 -0.00000 0.00000 -0.00001 2.02400 A12 2.06406 0.00245 -0.00000 0.00001 0.00000 2.06406 A13 2.19017 -0.00277 0.00000 0.00000 0.00001 2.19018 A14 2.06569 0.00138 0.00001 0.00001 0.00002 2.06571 A15 2.02680 0.00139 -0.00001 -0.00001 -0.00003 2.02678 A16 1.96140 -0.00000 -0.00000 -0.00003 -0.00003 1.96137 A17 2.00633 -0.00000 0.00002 -0.00003 -0.00001 2.00631 A18 1.95158 0.00000 0.00000 -0.00003 -0.00003 1.95155 A19 1.94084 0.00000 -0.00001 0.00001 0.00000 1.94085 A20 1.93909 -0.00000 0.00000 -0.00000 0.00000 1.93909 A21 1.93851 -0.00000 0.00001 -0.00001 -0.00000 1.93851 A22 1.89248 -0.00000 -0.00000 -0.00000 -0.00001 1.89248 A23 1.87765 0.00000 -0.00000 0.00000 -0.00000 1.87765 A24 1.87257 0.00000 0.00000 0.00000 0.00000 1.87258 A25 1.94087 -0.00000 -0.00001 0.00000 -0.00001 1.94086 A26 1.93909 0.00000 0.00001 0.00001 0.00002 1.93911 A27 1.93849 -0.00000 0.00001 -0.00001 -0.00001 1.93849 A28 1.89251 -0.00000 -0.00000 -0.00000 -0.00000 1.89250 A29 1.87763 0.00000 -0.00000 0.00000 0.00000 1.87763 A30 1.87256 -0.00000 0.00000 0.00000 0.00000 1.87256 D1 1.92445 0.00007 0.00045 0.00007 0.00053 1.92498 D2 -1.18157 -0.00006 0.00039 0.00004 0.00043 -1.18114 D3 -2.10015 0.00007 0.00048 -0.00000 0.00048 -2.09967 D4 1.07701 -0.00007 0.00042 -0.00003 0.00038 1.07740 D5 -3.12189 -0.00000 0.00006 -0.00002 0.00004 -3.12185 D6 -1.01214 0.00000 0.00006 -0.00001 0.00004 -1.01210 D7 1.07079 0.00000 0.00007 -0.00001 0.00005 1.07084 D8 0.89791 -0.00000 0.00003 0.00006 0.00008 0.89799 D9 3.00766 0.00000 0.00002 0.00006 0.00008 3.00774 D10 -1.19260 0.00000 0.00003 0.00006 0.00009 -1.19250 D11 0.02805 -0.00016 -0.00005 -0.00000 -0.00005 0.02799 D12 -3.10938 -0.00027 -0.00008 0.00000 -0.00008 -3.10946 D13 3.13335 -0.00003 0.00001 0.00003 0.00004 3.13339 D14 -0.00408 -0.00014 -0.00001 0.00003 0.00002 -0.00406 D15 0.09228 -0.00038 -0.00030 -0.00001 -0.00031 0.09197 D16 -3.05308 -0.00027 -0.00026 0.00001 -0.00025 -3.05334 D17 -3.05340 -0.00027 -0.00027 -0.00002 -0.00029 -3.05369 D18 0.08443 -0.00016 -0.00023 0.00000 -0.00023 0.08420 D19 0.02842 -0.00016 -0.00002 -0.00000 -0.00002 0.02840 D20 3.13372 -0.00003 0.00003 0.00006 0.00009 3.13381 D21 -3.10933 -0.00027 -0.00005 -0.00003 -0.00008 -3.10941 D22 -0.00403 -0.00014 -0.00000 0.00004 0.00004 -0.00399 D23 -2.10052 0.00006 0.00038 -0.00005 0.00034 -2.10018 D24 1.92398 0.00007 0.00037 0.00005 0.00042 1.92439 D25 1.07665 -0.00007 0.00033 -0.00011 0.00022 1.07687 D26 -1.18204 -0.00007 0.00032 -0.00001 0.00030 -1.18174 D27 -3.12124 -0.00000 0.00005 -0.00005 -0.00000 -3.12124 D28 -1.01154 -0.00000 0.00004 -0.00005 -0.00001 -1.01155 D29 1.07142 -0.00000 0.00005 -0.00005 -0.00000 1.07142 D30 0.89842 0.00000 0.00004 0.00004 0.00008 0.89850 D31 3.00813 0.00000 0.00003 0.00005 0.00008 3.00820 D32 -1.19210 0.00000 0.00004 0.00004 0.00008 -1.19202 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-3.539435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.101 -DE/DX = -0.0636 ! ! R3 R(1,16) 1.5192 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3445 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4628 -DE/DX = -0.0016 ! ! R8 R(3,14) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3445 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0887 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4872 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0937 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0951 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5192 -DE/DX = 0.0 ! ! R15 R(8,9) 1.096 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,11) 1.101 -DE/DX = 0.0 ! ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0953 -DE/DX = 0.0 ! ! R20 R(16,19) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.9503 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.3769 -DE/DX = 0.0 ! ! A3 A(16,1,20) 111.8176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4866 -DE/DX = -0.0028 ! ! A5 A(1,2,15) 116.1266 -DE/DX = 0.0014 ! ! A6 A(3,2,15) 118.3567 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 125.7694 -DE/DX = -0.0049 ! ! A8 A(2,3,14) 118.2643 -DE/DX = 0.0025 ! ! A9 A(4,3,14) 115.9659 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 125.7708 -DE/DX = -0.0049 ! ! A11 A(3,4,13) 115.9671 -DE/DX = 0.0025 ! ! A12 A(5,4,13) 118.2618 -DE/DX = 0.0025 ! ! A13 A(4,5,6) 125.4873 -DE/DX = -0.0028 ! ! A14 A(4,5,12) 118.3552 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.1273 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 112.3801 -DE/DX = 0.0 ! ! A17 A(5,6,8) 114.9541 -DE/DX = 0.0 ! ! A18 A(7,6,8) 111.8173 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.2022 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.1016 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.0686 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.4314 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5814 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.2905 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2038 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.1018 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.0675 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.4327 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5803 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.2895 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 110.2628 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -67.699 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -120.3298 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 61.7084 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -178.8712 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -57.9913 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 61.3517 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 51.4464 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 172.3262 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -68.3307 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.6069 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -178.1542 -DE/DX = -0.0003 ! ! D13 D(15,2,3,4) 179.5275 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.2336 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 5.2871 -DE/DX = -0.0004 ! ! D16 D(2,3,4,13) -174.9288 -DE/DX = -0.0003 ! ! D17 D(14,3,4,5) -174.9469 -DE/DX = -0.0003 ! ! D18 D(14,3,4,13) 4.8373 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) 1.6283 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.5489 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -178.1514 -DE/DX = -0.0003 ! ! D22 D(13,4,5,12) -0.2308 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) -120.3508 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 110.2357 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 61.6874 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -67.7261 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) -178.8339 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -57.9569 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 61.388 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 51.4759 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 172.3529 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -68.3022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02229450 RMS(Int)= 0.00162157 Iteration 2 RMS(Cart)= 0.00010858 RMS(Int)= 0.00162059 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00162059 Iteration 1 RMS(Cart)= 0.00053760 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00003951 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379862 0.020637 -0.059428 2 6 0 -0.044875 0.527393 1.297665 3 6 0 1.112001 0.317184 1.951119 4 6 0 2.270847 -0.418769 1.442261 5 6 0 2.410652 -0.921328 0.202333 6 6 0 1.423560 -0.794241 -0.902307 7 1 0 1.072819 -1.767340 -1.262052 8 6 0 1.853987 0.108743 -2.045752 9 1 0 1.074883 0.174394 -2.813858 10 1 0 2.073753 1.120399 -1.688055 11 1 0 2.766480 -0.272762 -2.529386 12 1 0 3.339225 -1.445042 -0.042135 13 1 0 3.088413 -0.560041 2.147188 14 1 0 1.213045 0.722236 2.956612 15 1 0 -0.831590 1.091576 1.806647 16 6 0 -1.443267 -1.063816 -0.094147 17 1 0 -1.627564 -1.405621 -1.119081 18 1 0 -1.145910 -1.927224 0.510668 19 1 0 -2.398442 -0.694539 0.310061 20 1 0 -0.600455 0.829645 -0.763838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486849 0.000000 3 C 2.521090 1.345196 0.000000 4 C 3.078052 2.505733 1.464066 0.000000 5 C 2.956820 3.054203 2.505725 1.345188 0.000000 6 C 2.151000 2.956839 3.078048 2.521086 1.486853 7 H 2.598740 3.614857 3.830307 3.250727 2.156376 8 C 2.990539 3.867736 4.070500 3.552222 2.534721 9 H 3.118783 4.275873 4.767261 4.460574 3.475960 10 H 3.143585 3.708741 3.848858 3.493818 2.802805 11 H 4.010765 4.815628 4.812511 4.005115 2.830113 12 H 3.997515 4.139771 3.469731 2.097165 1.093751 13 H 4.151538 3.423696 2.171214 1.088712 2.091016 14 H 3.482253 2.091036 1.088711 2.171197 3.423684 15 H 2.198456 1.093749 2.097165 3.469731 4.139775 16 C 1.519234 2.534677 3.552417 4.070783 3.867931 17 H 2.171137 3.475933 4.460875 4.767804 4.276431 18 H 2.169332 2.802996 3.494343 3.849354 3.708912 19 H 2.173169 2.829798 4.004980 4.812503 4.815643 20 H 1.095148 2.156344 3.250556 3.830116 3.614714 6 7 8 9 10 6 C 0.000000 7 H 1.095152 0.000000 8 C 1.519248 2.178094 0.000000 9 H 2.171142 2.485646 1.096038 0.000000 10 H 2.169331 3.085836 1.095305 1.777667 0.000000 11 H 2.173191 2.590055 1.100950 1.772674 1.768786 12 H 2.198457 2.593968 2.938479 3.928392 3.300297 13 H 3.482241 4.140423 4.421745 5.404227 4.308422 14 H 4.151539 4.900487 5.080436 5.798064 4.740494 15 H 3.997554 4.606202 4.797840 5.081824 4.544754 16 C 2.990734 2.861755 4.006936 3.907822 4.436301 17 H 3.119316 2.728251 3.908096 3.559766 4.517107 18 H 3.143616 2.844444 4.436195 4.516768 4.948597 19 H 4.010919 3.958800 4.927298 4.751620 5.223695 20 H 2.598618 3.129281 2.861344 2.727397 2.844311 11 12 13 14 15 11 H 0.000000 12 H 2.808682 0.000000 13 H 4.696436 2.374715 0.000000 14 H 5.787862 4.267344 2.411723 0.000000 15 H 5.797301 5.219974 4.267345 2.374734 0.000000 16 C 4.927283 4.797945 5.080698 4.421889 2.938177 17 H 4.751836 5.082358 5.798617 5.404452 3.928034 18 H 5.223597 4.544725 4.740978 4.308938 3.300230 19 H 5.909041 5.797251 5.787806 4.696202 2.808025 20 H 3.958372 4.606098 4.900311 4.140298 2.594113 16 17 18 19 20 16 C 0.000000 17 H 1.096032 0.000000 18 H 1.095306 1.777679 0.000000 19 H 1.100958 1.772663 1.768783 0.000000 20 H 2.178075 2.485471 3.085808 2.590203 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2431007 2.0147408 1.2858895 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.9518477636 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001073 -0.000001 -0.002410 Rot= 1.000000 0.000066 0.000018 0.000121 Ang= 0.02 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) = -311.988447330 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052354055 -0.024125732 -0.024088780 2 6 0.001101214 -0.000608306 -0.000415868 3 6 0.000038111 -0.000236916 -0.000544640 4 6 -0.000500658 0.000108121 -0.000312319 5 6 -0.001031970 0.000632183 0.000551643 6 6 -0.052101088 0.024194474 0.024551585 7 1 -0.001132312 0.000355036 0.000479916 8 6 -0.001201206 0.000415625 0.000595299 9 1 0.000071442 0.000007785 -0.000001736 10 1 0.000064625 -0.000036521 -0.000070655 11 1 0.000132877 -0.000189005 0.000040027 12 1 0.000188604 -0.000087782 -0.000016901 13 1 0.000003686 0.000023285 0.000079692 14 1 0.000063314 0.000000492 0.000049544 15 1 -0.000132724 0.000105084 0.000122692 16 6 0.001211223 -0.000412402 -0.000573686 17 1 -0.000038999 -0.000004659 0.000058218 18 1 -0.000099999 0.000025807 0.000007563 19 1 -0.000065323 0.000206324 0.000084012 20 1 0.001075129 -0.000372894 -0.000595608 ------------------------------------------------------------------- Cartesian Forces: Max 0.052354055 RMS 0.011414645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064230177 RMS 0.007187944 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00388 0.00402 0.00918 0.01581 Eigenvalues --- 0.01932 0.02112 0.02562 0.02710 0.04321 Eigenvalues --- 0.04938 0.06842 0.06940 0.06977 0.06997 Eigenvalues --- 0.10103 0.12295 0.14100 0.14576 0.14697 Eigenvalues --- 0.15403 0.15635 0.15709 0.16012 0.16092 Eigenvalues --- 0.16209 0.16358 0.16577 0.18737 0.20464 Eigenvalues --- 0.21900 0.28430 0.29106 0.29587 0.31251 Eigenvalues --- 0.31649 0.33161 0.33376 0.34025 0.34042 Eigenvalues --- 0.34080 0.34231 0.34351 0.34477 0.34841 Eigenvalues --- 0.34998 0.35079 0.35132 0.36918 0.51741 Eigenvalues --- 0.53283 0.58701 1.263001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30022892D-04 EMin= 2.26741239D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01556795 RMS(Int)= 0.00009369 Iteration 2 RMS(Cart)= 0.00011730 RMS(Int)= 0.00002586 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002586 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80974 -0.00007 0.00000 -0.00282 -0.00282 2.80691 R2 4.06480 -0.06423 0.00000 0.00000 0.00000 4.06480 R3 2.87094 -0.00057 0.00000 -0.00326 -0.00326 2.86768 R4 2.06953 -0.00011 0.00000 -0.00060 -0.00060 2.06893 R5 2.54205 -0.00136 0.00000 -0.00079 -0.00080 2.54126 R6 2.06689 0.00021 0.00000 0.00090 0.00090 2.06778 R7 2.76668 -0.00211 0.00000 -0.00237 -0.00238 2.76431 R8 2.05737 0.00005 0.00000 0.00020 0.00020 2.05757 R9 2.54204 -0.00136 0.00000 -0.00086 -0.00086 2.54118 R10 2.05737 0.00005 0.00000 0.00018 0.00018 2.05755 R11 2.80974 -0.00007 0.00000 -0.00269 -0.00269 2.80705 R12 2.06689 0.00021 0.00000 0.00092 0.00092 2.06780 R13 2.06954 -0.00011 0.00000 -0.00057 -0.00057 2.06896 R14 2.87096 -0.00057 0.00000 -0.00334 -0.00334 2.86762 R15 2.07121 -0.00005 0.00000 -0.00022 -0.00022 2.07100 R16 2.06983 -0.00004 0.00000 -0.00012 -0.00012 2.06970 R17 2.08049 0.00016 0.00000 0.00090 0.00090 2.08139 R18 2.07120 -0.00005 0.00000 -0.00022 -0.00022 2.07098 R19 2.06983 -0.00004 0.00000 -0.00013 -0.00013 2.06970 R20 2.08051 0.00016 0.00000 0.00089 0.00089 2.08140 A1 2.00628 0.00087 0.00000 0.00710 0.00702 2.01330 A2 1.96133 0.00002 0.00000 0.00583 0.00572 1.96706 A3 1.95155 0.00011 0.00000 0.00575 0.00565 1.95720 A4 2.19429 -0.00293 0.00000 0.00015 0.00015 2.19444 A5 2.02472 0.00149 0.00000 0.00133 0.00134 2.02606 A6 2.06365 0.00143 0.00000 -0.00140 -0.00140 2.06224 A7 2.20239 -0.00483 0.00000 0.00070 0.00069 2.20308 A8 2.06045 0.00248 0.00000 -0.00013 -0.00013 2.06032 A9 2.02034 0.00235 0.00000 -0.00056 -0.00056 2.01978 A10 2.20239 -0.00482 0.00000 0.00046 0.00045 2.20283 A11 2.02037 0.00235 0.00000 -0.00053 -0.00052 2.01985 A12 2.06042 0.00248 0.00000 0.00007 0.00007 2.06050 A13 2.19429 -0.00292 0.00000 0.00020 0.00020 2.19449 A14 2.06365 0.00143 0.00000 -0.00108 -0.00108 2.06258 A15 2.02472 0.00149 0.00000 0.00097 0.00097 2.02569 A16 1.96137 0.00002 0.00000 0.00550 0.00540 1.96677 A17 2.00631 0.00088 0.00000 0.00676 0.00669 2.01300 A18 1.95155 0.00011 0.00000 0.00584 0.00575 1.95730 A19 1.94085 0.00011 0.00000 0.00062 0.00061 1.94146 A20 1.93909 0.00015 0.00000 0.00078 0.00078 1.93987 A21 1.93851 -0.00031 0.00000 -0.00044 -0.00044 1.93807 A22 1.89248 -0.00003 0.00000 0.00041 0.00041 1.89289 A23 1.87765 0.00005 0.00000 -0.00065 -0.00065 1.87700 A24 1.87258 0.00003 0.00000 -0.00078 -0.00078 1.87180 A25 1.94086 0.00011 0.00000 0.00045 0.00045 1.94131 A26 1.93911 0.00015 0.00000 0.00100 0.00100 1.94011 A27 1.93849 -0.00031 0.00000 -0.00051 -0.00051 1.93798 A28 1.89250 -0.00003 0.00000 0.00045 0.00045 1.89295 A29 1.87763 0.00005 0.00000 -0.00063 -0.00063 1.87700 A30 1.87256 0.00003 0.00000 -0.00082 -0.00082 1.87174 D1 1.92488 -0.00029 0.00000 0.00509 0.00507 1.92996 D2 -1.18104 -0.00037 0.00000 0.00229 0.00227 -1.17877 D3 -2.09977 0.00068 0.00000 0.02530 0.02532 -2.07445 D4 1.07749 0.00061 0.00000 0.02250 0.02251 1.10000 D5 -3.12185 0.00041 0.00000 0.00955 0.00957 -3.11228 D6 -1.01210 0.00055 0.00000 0.01111 0.01112 -1.00097 D7 1.07084 0.00047 0.00000 0.01039 0.01041 1.08125 D8 0.89799 -0.00052 0.00000 -0.01058 -0.01060 0.88740 D9 3.00774 -0.00038 0.00000 -0.00902 -0.00904 2.99870 D10 -1.19250 -0.00045 0.00000 -0.00974 -0.00975 -1.20226 D11 0.02822 0.00007 0.00000 -0.00132 -0.00132 0.02690 D12 -3.10907 -0.00002 0.00000 -0.00207 -0.00206 -3.11113 D13 3.13343 0.00014 0.00000 0.00158 0.00158 3.13501 D14 -0.00386 0.00005 0.00000 0.00084 0.00084 -0.00302 D15 0.09251 -0.00012 0.00000 -0.00485 -0.00485 0.08765 D16 -3.05295 -0.00003 0.00000 -0.00482 -0.00482 -3.05777 D17 -3.05330 -0.00003 0.00000 -0.00413 -0.00413 -3.05743 D18 0.08443 0.00005 0.00000 -0.00409 -0.00409 0.08033 D19 0.02863 0.00006 0.00000 -0.00265 -0.00265 0.02598 D20 3.13386 0.00013 0.00000 0.00073 0.00072 3.13458 D21 -3.10902 -0.00002 0.00000 -0.00268 -0.00268 -3.11170 D22 -0.00379 0.00005 0.00000 0.00069 0.00069 -0.00310 D23 -2.10028 0.00068 0.00000 0.02561 0.02562 -2.07465 D24 1.92430 -0.00030 0.00000 0.00588 0.00586 1.93016 D25 1.07696 0.00061 0.00000 0.02233 0.02235 1.09931 D26 -1.18165 -0.00037 0.00000 0.00261 0.00259 -1.17906 D27 -3.12124 0.00041 0.00000 0.00847 0.00848 -3.11276 D28 -1.01155 0.00055 0.00000 0.00993 0.00995 -1.00160 D29 1.07142 0.00048 0.00000 0.00917 0.00919 1.08061 D30 0.89850 -0.00052 0.00000 -0.01098 -0.01100 0.88751 D31 3.00820 -0.00038 0.00000 -0.00951 -0.00953 2.99867 D32 -1.19202 -0.00045 0.00000 -0.01027 -0.01029 -1.20231 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.047596 0.001800 NO RMS Displacement 0.015550 0.001200 NO Predicted change in Energy=-6.547123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375968 0.023833 -0.054117 2 6 0 -0.043733 0.522956 1.304844 3 6 0 1.113501 0.313791 1.957132 4 6 0 2.274619 -0.414421 1.445940 5 6 0 2.415602 -0.914962 0.205821 6 6 0 1.426022 -0.795699 -0.895544 7 1 0 1.060002 -1.767833 -1.241490 8 6 0 1.840529 0.102080 -2.046597 9 1 0 1.051976 0.164685 -2.805091 10 1 0 2.065828 1.115032 -1.696282 11 1 0 2.746932 -0.281653 -2.540880 12 1 0 3.347402 -1.433696 -0.039157 13 1 0 3.093973 -0.551515 2.149761 14 1 0 1.213088 0.714766 2.964518 15 1 0 -0.831474 1.083284 1.817506 16 6 0 -1.437573 -1.059233 -0.107021 17 1 0 -1.608193 -1.397768 -1.135277 18 1 0 -1.150141 -1.924542 0.499753 19 1 0 -2.398581 -0.690411 0.284874 20 1 0 -0.576113 0.832790 -0.764177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485355 0.000000 3 C 2.519467 1.344775 0.000000 4 C 3.076987 2.504664 1.462808 0.000000 5 C 2.956648 3.053488 2.504474 1.344735 0.000000 6 C 2.151000 2.956474 3.076752 2.519531 1.485429 7 H 2.584943 3.598577 3.816700 3.244888 2.158646 8 C 2.981436 3.867781 4.074707 3.557108 2.537414 9 H 3.102696 4.268548 4.764954 4.461108 3.477169 10 H 3.138438 3.715852 3.859579 3.500911 2.803786 11 H 4.003726 4.819212 4.822319 4.016894 2.838173 12 H 3.998513 4.139399 3.468313 2.096497 1.094235 13 H 4.150734 3.422509 2.169823 1.088806 2.090737 14 H 3.480610 2.090672 1.088819 2.169791 3.422348 15 H 2.198384 1.094224 2.096316 3.468284 4.139325 16 C 1.517509 2.537611 3.557231 4.075271 3.868545 17 H 2.169847 3.477198 4.460946 4.765069 4.268791 18 H 2.168474 2.804024 3.501165 3.860662 3.717549 19 H 2.171640 2.838645 4.017410 4.823178 4.820066 20 H 1.094830 2.158766 3.244946 3.816651 3.598040 6 7 8 9 10 6 C 0.000000 7 H 1.094848 0.000000 8 C 1.517480 2.180366 0.000000 9 H 2.169935 2.485868 1.095923 0.000000 10 H 2.168277 3.086978 1.095240 1.777783 0.000000 11 H 2.171676 2.596706 1.101424 1.772541 1.768609 12 H 2.198213 2.605657 2.942633 3.933725 3.299168 13 H 3.480743 4.137275 4.428061 5.406778 4.315844 14 H 4.150534 4.886434 5.087272 5.798012 4.755044 15 H 3.998438 4.589554 4.799338 5.075392 4.554346 16 C 2.981843 2.833198 3.982029 3.869808 4.418936 17 H 3.102647 2.695829 3.869591 3.507997 4.486348 18 H 3.139706 2.818016 4.419864 4.487336 4.940044 19 H 4.004005 3.930957 4.902433 4.710140 5.207260 20 H 2.584139 3.109331 2.831730 2.694878 2.815729 11 12 13 14 15 11 H 0.000000 12 H 2.818933 0.000000 13 H 4.711196 2.373569 0.000000 14 H 5.801288 4.265355 2.409362 0.000000 15 H 5.802031 5.219712 4.265219 2.373115 0.000000 16 C 4.902895 4.800084 5.087803 4.428027 2.943049 17 H 4.710473 5.075499 5.798101 5.406547 3.934188 18 H 5.208811 4.556231 4.756072 4.315769 3.299248 19 H 5.884580 5.802912 5.802176 4.711599 2.819712 20 H 3.929540 4.588745 4.886395 4.137431 2.606346 16 17 18 19 20 16 C 0.000000 17 H 1.095914 0.000000 18 H 1.095240 1.777815 0.000000 19 H 1.101431 1.772539 1.768574 0.000000 20 H 2.180302 2.485618 3.087054 2.596544 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2366378 2.0283613 1.2857165 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.1559653806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001394 -0.000014 0.003150 Rot= 1.000000 -0.000092 -0.000032 -0.000143 Ang= -0.02 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 Symmetry not 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) = -311.988515908 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053872372 -0.024498117 -0.025261832 2 6 0.000073870 0.000006701 0.000064850 3 6 -0.000029127 0.000023784 0.000036877 4 6 0.000020211 0.000011258 -0.000009083 5 6 -0.000016200 -0.000037406 0.000058160 6 6 -0.053880239 0.024457570 0.025132832 7 1 -0.000082973 0.000042849 0.000045420 8 6 -0.000046877 0.000038790 -0.000006084 9 1 -0.000007123 -0.000000808 -0.000005036 10 1 0.000013019 0.000013412 -0.000004448 11 1 -0.000003228 0.000004371 0.000003157 12 1 -0.000000941 0.000020295 0.000010049 13 1 0.000001791 0.000001764 -0.000004868 14 1 0.000001884 0.000002784 -0.000008359 15 1 -0.000016824 -0.000022883 -0.000016772 16 6 0.000032733 -0.000020721 -0.000022367 17 1 -0.000006049 -0.000008679 -0.000006748 18 1 0.000008045 -0.000007594 0.000008481 19 1 0.000003666 -0.000006374 -0.000001926 20 1 0.000061991 -0.000020999 -0.000012301 ------------------------------------------------------------------- Cartesian Forces: Max 0.053880239 RMS 0.011742731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062947501 RMS 0.007036711 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.86D-05 DEPred=-6.55D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 7.0438D-01 1.8849D-01 Trust test= 1.05D+00 RLast= 6.28D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00388 0.00402 0.00917 0.01581 Eigenvalues --- 0.01932 0.02111 0.02562 0.02709 0.04068 Eigenvalues --- 0.04916 0.06832 0.06934 0.06979 0.06998 Eigenvalues --- 0.10136 0.12369 0.14139 0.14584 0.14713 Eigenvalues --- 0.15406 0.15640 0.15709 0.16012 0.16091 Eigenvalues --- 0.16209 0.16376 0.16578 0.18737 0.20441 Eigenvalues --- 0.21890 0.28405 0.29103 0.29586 0.31380 Eigenvalues --- 0.31668 0.33165 0.33380 0.34025 0.34044 Eigenvalues --- 0.34092 0.34233 0.34351 0.34479 0.34855 Eigenvalues --- 0.35001 0.35079 0.35137 0.36935 0.51741 Eigenvalues --- 0.53280 0.58750 1.262851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.82044678D-07 EMin= 2.27518453D-03 Quartic linear search produced a step of 0.06144. Iteration 1 RMS(Cart)= 0.00244072 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80691 0.00053 -0.00017 0.00030 0.00013 2.80704 R2 4.06480 -0.06295 0.00000 0.00000 -0.00000 4.06480 R3 2.86768 0.00000 -0.00020 0.00015 -0.00005 2.86762 R4 2.06893 -0.00002 -0.00004 -0.00003 -0.00007 2.06886 R5 2.54126 -0.00091 -0.00005 0.00003 -0.00002 2.54124 R6 2.06778 -0.00001 0.00006 -0.00006 -0.00000 2.06778 R7 2.76431 -0.00150 -0.00015 0.00019 0.00005 2.76435 R8 2.05757 -0.00001 0.00001 -0.00003 -0.00001 2.05756 R9 2.54118 -0.00090 -0.00005 0.00006 0.00000 2.54118 R10 2.05755 -0.00000 0.00001 -0.00002 -0.00000 2.05754 R11 2.80705 0.00050 -0.00017 0.00020 0.00004 2.80709 R12 2.06780 -0.00001 0.00006 -0.00007 -0.00001 2.06779 R13 2.06896 -0.00002 -0.00004 -0.00005 -0.00008 2.06888 R14 2.86762 0.00003 -0.00021 0.00020 -0.00000 2.86762 R15 2.07100 0.00001 -0.00001 0.00003 0.00002 2.07101 R16 2.06970 0.00001 -0.00001 0.00005 0.00004 2.06974 R17 2.08139 -0.00001 0.00006 -0.00004 0.00001 2.08140 R18 2.07098 0.00001 -0.00001 0.00004 0.00002 2.07100 R19 2.06970 0.00001 -0.00001 0.00004 0.00003 2.06974 R20 2.08140 -0.00000 0.00005 -0.00004 0.00001 2.08141 A1 2.01330 0.00005 0.00043 -0.00006 0.00037 2.01366 A2 1.96706 -0.00002 0.00035 -0.00010 0.00025 1.96730 A3 1.95720 0.00003 0.00035 0.00010 0.00044 1.95764 A4 2.19444 -0.00273 0.00001 0.00010 0.00011 2.19454 A5 2.02606 0.00134 0.00008 -0.00024 -0.00015 2.02590 A6 2.06224 0.00139 -0.00009 0.00014 0.00005 2.06230 A7 2.20308 -0.00485 0.00004 -0.00006 -0.00002 2.20306 A8 2.06032 0.00243 -0.00001 0.00004 0.00003 2.06035 A9 2.01978 0.00242 -0.00003 0.00002 -0.00002 2.01977 A10 2.20283 -0.00483 0.00003 0.00011 0.00014 2.20297 A11 2.01985 0.00242 -0.00003 -0.00001 -0.00004 2.01981 A12 2.06050 0.00241 0.00000 -0.00010 -0.00010 2.06040 A13 2.19449 -0.00276 0.00001 0.00007 0.00008 2.19457 A14 2.06258 0.00137 -0.00007 -0.00005 -0.00012 2.06246 A15 2.02569 0.00139 0.00006 -0.00003 0.00003 2.02572 A16 1.96677 -0.00000 0.00033 0.00006 0.00038 1.96715 A17 2.01300 0.00008 0.00041 0.00011 0.00051 2.01352 A18 1.95730 0.00000 0.00035 0.00008 0.00042 1.95773 A19 1.94146 -0.00000 0.00004 -0.00011 -0.00007 1.94139 A20 1.93987 0.00002 0.00005 0.00003 0.00008 1.93994 A21 1.93807 -0.00000 -0.00003 0.00016 0.00013 1.93820 A22 1.89289 -0.00000 0.00003 -0.00002 0.00000 1.89289 A23 1.87700 0.00000 -0.00004 -0.00001 -0.00005 1.87695 A24 1.87180 -0.00001 -0.00005 -0.00005 -0.00010 1.87170 A25 1.94131 0.00001 0.00003 0.00003 0.00006 1.94137 A26 1.94011 -0.00001 0.00006 -0.00015 -0.00009 1.94002 A27 1.93798 0.00000 -0.00003 0.00018 0.00015 1.93813 A28 1.89295 -0.00000 0.00003 -0.00004 -0.00001 1.89294 A29 1.87700 -0.00000 -0.00004 -0.00003 -0.00007 1.87693 A30 1.87174 0.00000 -0.00005 -0.00000 -0.00005 1.87168 D1 1.92996 0.00002 0.00031 0.00148 0.00179 1.93175 D2 -1.17877 -0.00010 0.00014 0.00145 0.00159 -1.17718 D3 -2.07445 0.00009 0.00156 0.00147 0.00303 -2.07142 D4 1.10000 -0.00003 0.00138 0.00145 0.00283 1.10283 D5 -3.11228 0.00002 0.00059 -0.00016 0.00043 -3.11185 D6 -1.00097 0.00002 0.00068 -0.00028 0.00040 -1.00057 D7 1.08125 0.00002 0.00064 -0.00026 0.00038 1.08163 D8 0.88740 -0.00002 -0.00065 -0.00005 -0.00071 0.88669 D9 2.99870 -0.00002 -0.00056 -0.00018 -0.00074 2.99797 D10 -1.20226 -0.00003 -0.00060 -0.00016 -0.00076 -1.20302 D11 0.02690 -0.00018 -0.00008 -0.00030 -0.00038 0.02652 D12 -3.11113 -0.00027 -0.00013 -0.00038 -0.00051 -3.11164 D13 3.13501 -0.00006 0.00010 -0.00028 -0.00018 3.13483 D14 -0.00302 -0.00015 0.00005 -0.00037 -0.00031 -0.00333 D15 0.08765 -0.00036 -0.00030 -0.00131 -0.00161 0.08605 D16 -3.05777 -0.00025 -0.00030 -0.00098 -0.00128 -3.05905 D17 -3.05743 -0.00027 -0.00025 -0.00122 -0.00148 -3.05891 D18 0.08033 -0.00016 -0.00025 -0.00090 -0.00115 0.07918 D19 0.02598 -0.00013 -0.00016 0.00040 0.00023 0.02621 D20 3.13458 -0.00002 0.00004 0.00003 0.00007 3.13465 D21 -3.11170 -0.00025 -0.00016 0.00006 -0.00010 -3.11180 D22 -0.00310 -0.00013 0.00004 -0.00031 -0.00026 -0.00336 D23 -2.07465 0.00011 0.00157 0.00127 0.00284 -2.07181 D24 1.93016 0.00003 0.00036 0.00100 0.00136 1.93152 D25 1.09931 -0.00000 0.00137 0.00163 0.00301 1.10232 D26 -1.17906 -0.00009 0.00016 0.00136 0.00152 -1.17754 D27 -3.11276 0.00004 0.00052 0.00065 0.00118 -3.11159 D28 -1.00160 0.00004 0.00061 0.00057 0.00118 -1.00041 D29 1.08061 0.00004 0.00056 0.00063 0.00120 1.08181 D30 0.88751 -0.00004 -0.00068 0.00040 -0.00028 0.88723 D31 2.99867 -0.00003 -0.00059 0.00031 -0.00027 2.99840 D32 -1.20231 -0.00004 -0.00063 0.00037 -0.00026 -1.20257 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005494 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-4.010953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375372 0.024452 -0.053525 2 6 0 -0.043813 0.521885 1.306295 3 6 0 1.113560 0.313152 1.958455 4 6 0 2.275495 -0.413265 1.446497 5 6 0 2.416566 -0.913754 0.206366 6 6 0 1.426323 -0.796087 -0.894604 7 1 0 1.059203 -1.768453 -1.238583 8 6 0 1.839135 0.100506 -2.047188 9 1 0 1.049300 0.162513 -2.804409 10 1 0 2.065257 1.113781 -1.698277 11 1 0 2.744632 -0.283800 -2.542701 12 1 0 3.349079 -1.431032 -0.038948 13 1 0 3.095410 -0.549247 2.149877 14 1 0 1.212704 0.713130 2.966273 15 1 0 -0.832286 1.080633 1.819554 16 6 0 -1.437368 -1.058064 -0.108946 17 1 0 -1.606906 -1.395431 -1.137779 18 1 0 -1.150973 -1.924156 0.497234 19 1 0 -2.398759 -0.689415 0.282189 20 1 0 -0.573492 0.834135 -0.763268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485423 0.000000 3 C 2.519589 1.344765 0.000000 4 C 3.077135 2.504666 1.462832 0.000000 5 C 2.956804 3.053582 2.504584 1.344736 0.000000 6 C 2.151000 2.956739 3.077040 2.519603 1.485450 7 H 2.583965 3.597039 3.815374 3.244311 2.158894 8 C 2.980690 3.868966 4.076377 3.558118 2.537844 9 H 3.100986 4.268715 4.765678 4.461533 3.477432 10 H 3.138235 3.718329 3.862437 3.502239 2.803922 11 H 4.003178 4.820717 4.824640 4.018775 2.839337 12 H 3.998772 4.139478 3.468334 2.096420 1.094228 13 H 4.150956 3.422524 2.169817 1.088804 2.090677 14 H 3.480725 2.090679 1.088811 2.169795 3.422444 15 H 2.198344 1.094223 2.096339 3.468315 4.139444 16 C 1.517481 2.537940 3.558316 4.076827 3.869503 17 H 2.169873 3.477479 4.461710 4.766149 4.269317 18 H 2.168402 2.804193 3.502688 3.863234 3.719255 19 H 2.171729 2.839334 4.018880 4.824990 4.821145 20 H 1.094793 2.158969 3.244278 3.815206 3.596630 6 7 8 9 10 6 C 0.000000 7 H 1.094803 0.000000 8 C 1.517479 2.180630 0.000000 9 H 2.169889 2.486069 1.095932 0.000000 10 H 2.168346 3.087189 1.095261 1.777810 0.000000 11 H 2.171773 2.597227 1.101430 1.772522 1.768568 12 H 2.198248 2.607012 2.942544 3.933973 3.298128 13 H 3.480754 4.136939 4.428968 5.407228 4.316847 14 H 4.150872 4.884939 5.089451 5.799194 4.758718 15 H 3.998755 4.587725 4.800920 5.075859 4.557630 16 C 2.981042 2.830829 3.979263 3.865081 4.417156 17 H 3.101423 2.693964 3.865236 3.501468 4.482754 18 H 3.138822 2.814636 4.417475 4.482883 4.938974 19 H 4.003433 3.928685 4.899971 4.705527 5.205882 20 H 2.583434 3.108871 2.829740 2.692729 2.813439 11 12 13 14 15 11 H 0.000000 12 H 2.819623 0.000000 13 H 4.713151 2.373362 0.000000 14 H 5.804263 4.265312 2.409290 0.000000 15 H 5.803903 5.219799 4.265257 2.373186 0.000000 16 C 4.900180 4.801466 5.089917 4.429106 2.942662 17 H 4.705891 5.076464 5.799697 5.407354 3.934049 18 H 5.206506 4.558633 4.759556 4.317222 3.298310 19 H 5.882091 5.804375 5.804637 4.713185 2.819645 20 H 3.927608 4.587176 4.884772 4.136981 2.607432 16 17 18 19 20 16 C 0.000000 17 H 1.095927 0.000000 18 H 1.095258 1.777833 0.000000 19 H 1.101436 1.772512 1.768558 0.000000 20 H 2.180558 2.485793 3.087153 2.597265 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2355651 2.0297665 1.2851362 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.1491664193 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000235 0.000048 0.000437 Rot= 1.000000 0.000002 0.000005 -0.000008 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) = -311.988516342 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053953178 -0.024568832 -0.025219215 2 6 0.000010146 -0.000006747 0.000015508 3 6 -0.000010943 0.000010901 0.000008619 4 6 0.000005432 0.000010121 -0.000001154 5 6 -0.000003237 -0.000008635 0.000001986 6 6 -0.053937868 0.024555413 0.025184832 7 1 -0.000011554 0.000008032 0.000002813 8 6 0.000001281 0.000001812 -0.000005317 9 1 -0.000001685 -0.000002108 -0.000000377 10 1 0.000000295 -0.000000019 0.000000870 11 1 -0.000002400 0.000001082 0.000002450 12 1 -0.000000450 0.000001656 0.000008266 13 1 0.000001965 0.000002614 -0.000001821 14 1 -0.000003268 -0.000000920 -0.000003510 15 1 -0.000008272 -0.000006365 -0.000008981 16 6 0.000000884 0.000003877 0.000007225 17 1 0.000002693 -0.000001863 -0.000000693 18 1 0.000003642 -0.000001674 0.000000916 19 1 0.000002382 -0.000003847 -0.000001349 20 1 -0.000002223 0.000005505 0.000008933 ------------------------------------------------------------------- Cartesian Forces: Max 0.053953178 RMS 0.011759479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062866838 RMS 0.007027612 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.34D-07 DEPred=-4.01D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.77D-03 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00221 0.00388 0.00402 0.00921 0.01577 Eigenvalues --- 0.01933 0.02109 0.02561 0.02712 0.03990 Eigenvalues --- 0.04927 0.06841 0.06931 0.06980 0.06997 Eigenvalues --- 0.09971 0.12348 0.14028 0.14532 0.14594 Eigenvalues --- 0.15395 0.15631 0.15685 0.16010 0.16091 Eigenvalues --- 0.16217 0.16393 0.16558 0.18744 0.20683 Eigenvalues --- 0.21862 0.28393 0.29140 0.29584 0.31305 Eigenvalues --- 0.31618 0.33166 0.33381 0.34030 0.34042 Eigenvalues --- 0.34076 0.34233 0.34352 0.34479 0.34840 Eigenvalues --- 0.35001 0.35080 0.35122 0.36907 0.51724 Eigenvalues --- 0.52993 0.58731 1.262351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.09876289D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38287 -0.38287 Iteration 1 RMS(Cart)= 0.00115648 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80704 0.00047 0.00005 -0.00003 0.00002 2.80706 R2 4.06480 -0.06287 -0.00000 0.00000 -0.00000 4.06480 R3 2.86762 -0.00001 -0.00002 -0.00000 -0.00002 2.86760 R4 2.06886 -0.00000 -0.00003 0.00003 0.00000 2.06886 R5 2.54124 -0.00092 -0.00001 -0.00001 -0.00002 2.54122 R6 2.06778 -0.00000 -0.00000 0.00000 0.00000 2.06778 R7 2.76435 -0.00153 0.00002 -0.00000 0.00001 2.76437 R8 2.05756 -0.00000 -0.00001 -0.00001 -0.00001 2.05754 R9 2.54118 -0.00091 0.00000 -0.00000 -0.00000 2.54118 R10 2.05754 0.00000 -0.00000 0.00000 -0.00000 2.05754 R11 2.80709 0.00047 0.00002 -0.00001 -0.00000 2.80709 R12 2.06779 -0.00000 -0.00000 0.00000 -0.00000 2.06779 R13 2.06888 -0.00000 -0.00003 0.00002 -0.00001 2.06887 R14 2.86762 0.00000 -0.00000 0.00000 0.00000 2.86762 R15 2.07101 0.00000 0.00001 -0.00000 0.00000 2.07102 R16 2.06974 0.00000 0.00001 -0.00001 0.00000 2.06974 R17 2.08140 -0.00000 0.00000 -0.00002 -0.00001 2.08139 R18 2.07100 -0.00000 0.00001 -0.00001 0.00000 2.07100 R19 2.06974 0.00000 0.00001 -0.00001 0.00001 2.06975 R20 2.08141 -0.00000 0.00000 -0.00001 -0.00001 2.08140 A1 2.01366 -0.00001 0.00014 -0.00019 -0.00005 2.01362 A2 1.96730 -0.00001 0.00009 -0.00016 -0.00006 1.96724 A3 1.95764 0.00001 0.00017 -0.00011 0.00006 1.95770 A4 2.19454 -0.00272 0.00004 0.00005 0.00009 2.19463 A5 2.02590 0.00136 -0.00006 -0.00008 -0.00014 2.02577 A6 2.06230 0.00137 0.00002 0.00003 0.00005 2.06235 A7 2.20306 -0.00484 -0.00001 -0.00002 -0.00002 2.20304 A8 2.06035 0.00242 0.00001 -0.00001 0.00000 2.06036 A9 2.01977 0.00242 -0.00001 0.00002 0.00001 2.01978 A10 2.20297 -0.00483 0.00005 -0.00001 0.00005 2.20302 A11 2.01981 0.00242 -0.00001 0.00002 0.00000 2.01981 A12 2.06040 0.00241 -0.00004 -0.00001 -0.00005 2.06035 A13 2.19457 -0.00274 0.00003 0.00002 0.00006 2.19462 A14 2.06246 0.00136 -0.00004 0.00000 -0.00004 2.06242 A15 2.02572 0.00138 0.00001 -0.00002 -0.00001 2.02571 A16 1.96715 0.00000 0.00015 -0.00007 0.00007 1.96722 A17 2.01352 0.00001 0.00020 -0.00013 0.00007 2.01359 A18 1.95773 -0.00000 0.00016 -0.00016 0.00000 1.95773 A19 1.94139 -0.00000 -0.00003 -0.00000 -0.00003 1.94136 A20 1.93994 -0.00000 0.00003 -0.00003 -0.00000 1.93994 A21 1.93820 0.00000 0.00005 -0.00003 0.00002 1.93822 A22 1.89289 0.00000 0.00000 0.00000 0.00000 1.89290 A23 1.87695 0.00000 -0.00002 0.00002 0.00000 1.87695 A24 1.87170 0.00000 -0.00004 0.00004 0.00001 1.87171 A25 1.94137 -0.00000 0.00002 -0.00004 -0.00001 1.94136 A26 1.94002 -0.00000 -0.00003 0.00001 -0.00002 1.94000 A27 1.93813 0.00000 0.00006 -0.00002 0.00004 1.93817 A28 1.89294 0.00000 -0.00000 -0.00001 -0.00001 1.89293 A29 1.87693 0.00000 -0.00003 0.00003 0.00001 1.87694 A30 1.87168 0.00000 -0.00002 0.00003 0.00000 1.87169 D1 1.93175 0.00005 0.00068 0.00053 0.00122 1.93296 D2 -1.17718 -0.00007 0.00061 0.00044 0.00105 -1.17613 D3 -2.07142 0.00005 0.00116 0.00004 0.00120 -2.07022 D4 1.10283 -0.00007 0.00108 -0.00005 0.00103 1.10387 D5 -3.11185 -0.00000 0.00017 -0.00011 0.00006 -3.11179 D6 -1.00057 -0.00000 0.00015 -0.00014 0.00002 -1.00056 D7 1.08163 -0.00000 0.00014 -0.00011 0.00003 1.08166 D8 0.88669 0.00000 -0.00027 0.00040 0.00013 0.88682 D9 2.99797 0.00000 -0.00028 0.00037 0.00009 2.99805 D10 -1.20302 0.00000 -0.00029 0.00040 0.00010 -1.20292 D11 0.02652 -0.00016 -0.00014 -0.00014 -0.00029 0.02623 D12 -3.11164 -0.00025 -0.00020 0.00001 -0.00019 -3.11183 D13 3.13483 -0.00004 -0.00007 -0.00005 -0.00012 3.13471 D14 -0.00333 -0.00013 -0.00012 0.00010 -0.00002 -0.00335 D15 0.08605 -0.00035 -0.00062 -0.00021 -0.00083 0.08522 D16 -3.05905 -0.00024 -0.00049 -0.00009 -0.00058 -3.05964 D17 -3.05891 -0.00026 -0.00057 -0.00037 -0.00093 -3.05984 D18 0.07918 -0.00015 -0.00044 -0.00024 -0.00068 0.07850 D19 0.02621 -0.00014 0.00009 0.00012 0.00021 0.02642 D20 3.13465 -0.00002 0.00003 0.00030 0.00032 3.13497 D21 -3.11180 -0.00025 -0.00004 -0.00000 -0.00004 -3.11185 D22 -0.00336 -0.00013 -0.00010 0.00017 0.00007 -0.00329 D23 -2.07181 0.00007 0.00109 -0.00013 0.00096 -2.07085 D24 1.93152 0.00006 0.00052 0.00030 0.00082 1.93234 D25 1.10232 -0.00005 0.00115 -0.00031 0.00085 1.10316 D26 -1.17754 -0.00006 0.00058 0.00012 0.00071 -1.17683 D27 -3.11159 0.00001 0.00045 -0.00021 0.00024 -3.11135 D28 -1.00041 0.00001 0.00045 -0.00023 0.00022 -1.00019 D29 1.08181 0.00001 0.00046 -0.00022 0.00024 1.08204 D30 0.88723 -0.00001 -0.00011 0.00017 0.00007 0.88729 D31 2.99840 -0.00001 -0.00010 0.00015 0.00005 2.99845 D32 -1.20257 -0.00001 -0.00010 0.00016 0.00007 -1.20250 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003067 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-3.075722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375115 0.024677 -0.053278 2 6 0 -0.043916 0.521175 1.306982 3 6 0 1.113566 0.312804 1.959043 4 6 0 2.275975 -0.412573 1.446662 5 6 0 2.417069 -0.913032 0.206522 6 6 0 1.426478 -0.796220 -0.894225 7 1 0 1.059261 -1.768815 -1.237438 8 6 0 1.838711 0.099691 -2.047547 9 1 0 1.048482 0.161219 -2.804399 10 1 0 2.064975 1.113180 -1.699350 11 1 0 2.743962 -0.284882 -2.543289 12 1 0 3.349870 -1.429714 -0.038948 13 1 0 3.096202 -0.547958 2.149793 14 1 0 1.212397 0.712164 2.967130 15 1 0 -0.832836 1.079010 1.820549 16 6 0 -1.437485 -1.057406 -0.109703 17 1 0 -1.606719 -1.394157 -1.138788 18 1 0 -1.151620 -1.923932 0.496112 19 1 0 -2.398905 -0.688651 0.281249 20 1 0 -0.572656 0.834902 -0.762562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485433 0.000000 3 C 2.519648 1.344755 0.000000 4 C 3.077221 2.504653 1.462840 0.000000 5 C 2.956872 3.053590 2.504620 1.344736 0.000000 6 C 2.151000 2.956839 3.077172 2.519640 1.485450 7 H 2.583850 3.596544 3.814915 3.244099 2.158941 8 C 2.980564 3.869728 4.077255 3.558526 2.537899 9 H 3.100636 4.269234 4.766297 4.461782 3.477455 10 H 3.138222 3.719667 3.863886 3.502833 2.803900 11 H 4.003077 4.821470 4.825599 4.019332 2.839523 12 H 3.998871 4.139478 3.468341 2.096393 1.094227 13 H 4.151081 3.422530 2.169825 1.088804 2.090646 14 H 3.480761 2.090667 1.088805 2.169805 3.422492 15 H 2.198262 1.094224 2.096362 3.468331 4.139469 16 C 1.517470 2.537902 3.558798 4.077728 3.870198 17 H 2.169854 3.477448 4.462087 4.766904 4.269919 18 H 2.168379 2.804117 3.503459 3.864733 3.720393 19 H 2.171743 2.839328 4.019373 4.825859 4.821778 20 H 1.094793 2.158936 3.243928 3.814652 3.596228 6 7 8 9 10 6 C 0.000000 7 H 1.094799 0.000000 8 C 1.517479 2.180627 0.000000 9 H 2.169869 2.486064 1.095935 0.000000 10 H 2.168344 3.087187 1.095261 1.777814 0.000000 11 H 2.171783 2.597215 1.101424 1.772522 1.768568 12 H 2.198238 2.607346 2.942303 3.933849 3.297605 13 H 3.480756 4.136781 4.429266 5.407412 4.317257 14 H 4.151038 4.884373 5.090617 5.800082 4.760645 15 H 3.998873 4.587093 4.801916 5.076598 4.559404 16 C 2.980935 2.830482 3.978388 3.863479 4.416520 17 H 3.101229 2.693984 3.863731 3.499078 4.481329 18 H 3.138688 2.813761 4.416710 4.481259 4.938683 19 H 4.003357 3.928369 4.899201 4.704039 5.205343 20 H 2.583492 3.109342 2.829561 2.692775 2.812847 11 12 13 14 15 11 H 0.000000 12 H 2.819483 0.000000 13 H 4.713629 2.373274 0.000000 14 H 5.805559 4.265318 2.409288 0.000000 15 H 5.804892 5.219814 4.265298 2.373226 0.000000 16 C 4.899350 4.802331 5.091088 4.429464 2.942064 17 H 4.704417 5.077271 5.800714 5.407639 3.933589 18 H 5.205766 4.560038 4.761508 4.317813 3.297487 19 H 5.881337 5.805180 5.805812 4.713570 2.818979 20 H 3.927450 4.586754 4.884121 4.136675 2.607632 16 17 18 19 20 16 C 0.000000 17 H 1.095928 0.000000 18 H 1.095262 1.777829 0.000000 19 H 1.101432 1.772513 1.768561 0.000000 20 H 2.180593 2.485868 3.087172 2.597295 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2352649 2.0302083 1.2847593 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.1436213036 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.25D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000109 0.000017 0.000173 Rot= 1.000000 0.000002 -0.000000 -0.000009 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) = -311.988516377 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053958031 -0.024582793 -0.025190993 2 6 -0.000002730 -0.000000379 0.000001747 3 6 -0.000003727 0.000003371 0.000001599 4 6 0.000001535 0.000007345 0.000001257 5 6 -0.000003029 -0.000004200 -0.000003052 6 6 -0.053946037 0.024576915 0.025184688 7 1 -0.000000372 0.000000196 -0.000000593 8 6 -0.000000054 0.000000611 -0.000000725 9 1 0.000000904 -0.000001618 -0.000000450 10 1 0.000000049 0.000000193 -0.000000572 11 1 0.000000620 -0.000000339 0.000000951 12 1 0.000001380 0.000000736 0.000005214 13 1 -0.000000116 0.000002363 0.000000646 14 1 -0.000001845 0.000001375 -0.000000871 15 1 -0.000003731 -0.000002082 -0.000001485 16 6 0.000001973 0.000000651 0.000000969 17 1 0.000000185 -0.000002695 -0.000000283 18 1 0.000001429 -0.000000711 -0.000000318 19 1 0.000000232 -0.000001988 -0.000000906 20 1 -0.000004695 0.000003050 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.053958031 RMS 0.011760695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062860636 RMS 0.007026896 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.47D-08 DEPred=-3.08D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.29D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00230 0.00388 0.00400 0.00910 0.01569 Eigenvalues --- 0.01930 0.02105 0.02561 0.02714 0.04047 Eigenvalues --- 0.04816 0.06833 0.06896 0.06979 0.06994 Eigenvalues --- 0.09215 0.12325 0.13187 0.14418 0.14662 Eigenvalues --- 0.15351 0.15604 0.15661 0.16010 0.16090 Eigenvalues --- 0.16221 0.16302 0.16540 0.18732 0.20368 Eigenvalues --- 0.21860 0.28373 0.29138 0.29585 0.31468 Eigenvalues --- 0.31596 0.33161 0.33392 0.34037 0.34044 Eigenvalues --- 0.34084 0.34234 0.34353 0.34478 0.34841 Eigenvalues --- 0.35004 0.35080 0.35115 0.36908 0.51677 Eigenvalues --- 0.51942 0.58736 1.265761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.05197610D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36439 -0.37821 0.01382 Iteration 1 RMS(Cart)= 0.00039403 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80706 0.00046 0.00001 0.00000 0.00001 2.80707 R2 4.06480 -0.06286 -0.00000 0.00000 -0.00000 4.06480 R3 2.86760 -0.00000 -0.00001 0.00001 -0.00000 2.86760 R4 2.06886 0.00000 0.00000 0.00001 0.00001 2.06887 R5 2.54122 -0.00092 -0.00001 -0.00000 -0.00001 2.54121 R6 2.06778 0.00000 0.00000 0.00000 0.00000 2.06779 R7 2.76437 -0.00154 0.00000 0.00000 0.00001 2.76437 R8 2.05754 -0.00000 -0.00000 0.00000 -0.00000 2.05754 R9 2.54118 -0.00091 -0.00000 0.00001 0.00001 2.54119 R10 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R11 2.80709 0.00046 -0.00000 -0.00000 -0.00000 2.80709 R12 2.06779 0.00000 -0.00000 0.00000 0.00000 2.06779 R13 2.06887 0.00000 -0.00000 0.00000 0.00000 2.06887 R14 2.86762 0.00000 0.00000 0.00001 0.00001 2.86763 R15 2.07102 0.00000 0.00000 -0.00000 0.00000 2.07102 R16 2.06974 0.00000 -0.00000 0.00000 0.00000 2.06975 R17 2.08139 -0.00000 -0.00000 0.00000 -0.00000 2.08139 R18 2.07100 0.00000 0.00000 0.00000 0.00000 2.07101 R19 2.06975 -0.00000 0.00000 -0.00000 0.00000 2.06975 R20 2.08140 -0.00000 -0.00000 0.00000 -0.00000 2.08140 A1 2.01362 -0.00000 -0.00002 -0.00002 -0.00004 2.01358 A2 1.96724 -0.00000 -0.00003 -0.00003 -0.00005 1.96719 A3 1.95770 0.00000 0.00002 -0.00001 0.00000 1.95770 A4 2.19463 -0.00274 0.00003 -0.00001 0.00002 2.19465 A5 2.02577 0.00137 -0.00005 0.00001 -0.00004 2.02573 A6 2.06235 0.00137 0.00002 -0.00000 0.00002 2.06236 A7 2.20304 -0.00484 -0.00001 -0.00001 -0.00001 2.20303 A8 2.06036 0.00242 0.00000 0.00001 0.00001 2.06037 A9 2.01978 0.00242 0.00000 -0.00000 0.00000 2.01978 A10 2.20302 -0.00483 0.00002 0.00001 0.00003 2.20304 A11 2.01981 0.00242 0.00000 -0.00000 -0.00000 2.01980 A12 2.06035 0.00242 -0.00002 -0.00000 -0.00002 2.06033 A13 2.19462 -0.00273 0.00002 -0.00000 0.00002 2.19465 A14 2.06242 0.00136 -0.00001 -0.00002 -0.00004 2.06238 A15 2.02571 0.00137 -0.00001 0.00002 0.00001 2.02572 A16 1.96722 0.00000 0.00002 0.00000 0.00002 1.96725 A17 2.01359 0.00000 0.00002 -0.00000 0.00002 2.01360 A18 1.95773 -0.00000 -0.00001 -0.00001 -0.00002 1.95771 A19 1.94136 -0.00000 -0.00001 0.00000 -0.00001 1.94135 A20 1.93994 0.00000 -0.00000 0.00001 0.00001 1.93995 A21 1.93822 -0.00000 0.00001 -0.00001 -0.00000 1.93822 A22 1.89290 -0.00000 0.00000 0.00000 0.00000 1.89290 A23 1.87695 -0.00000 0.00000 -0.00001 -0.00000 1.87695 A24 1.87171 -0.00000 0.00000 -0.00000 0.00000 1.87171 A25 1.94136 0.00000 -0.00001 0.00002 0.00002 1.94137 A26 1.94000 -0.00000 -0.00001 -0.00000 -0.00001 1.93999 A27 1.93817 0.00000 0.00001 -0.00000 0.00001 1.93817 A28 1.89293 -0.00000 -0.00000 -0.00000 -0.00001 1.89292 A29 1.87694 -0.00000 0.00000 -0.00001 -0.00000 1.87693 A30 1.87169 0.00000 0.00000 -0.00000 -0.00000 1.87168 D1 1.93296 0.00006 0.00042 0.00005 0.00047 1.93344 D2 -1.17613 -0.00006 0.00036 0.00009 0.00045 -1.17569 D3 -2.07022 0.00005 0.00040 -0.00000 0.00039 -2.06983 D4 1.10387 -0.00006 0.00034 0.00003 0.00037 1.10424 D5 -3.11179 -0.00000 0.00001 -0.00012 -0.00011 -3.11190 D6 -1.00056 -0.00000 0.00000 -0.00011 -0.00011 -1.00067 D7 1.08166 -0.00000 0.00001 -0.00013 -0.00012 1.08154 D8 0.88682 0.00000 0.00006 -0.00006 -0.00000 0.88682 D9 2.99805 0.00000 0.00004 -0.00005 -0.00001 2.99804 D10 -1.20292 0.00000 0.00005 -0.00006 -0.00002 -1.20293 D11 0.02623 -0.00015 -0.00010 -0.00005 -0.00015 0.02608 D12 -3.11183 -0.00025 -0.00006 -0.00001 -0.00007 -3.11190 D13 3.13471 -0.00003 -0.00004 -0.00009 -0.00013 3.13458 D14 -0.00335 -0.00013 -0.00000 -0.00004 -0.00005 -0.00339 D15 0.08522 -0.00034 -0.00028 -0.00003 -0.00031 0.08490 D16 -3.05964 -0.00024 -0.00020 0.00004 -0.00015 -3.05979 D17 -3.05984 -0.00024 -0.00032 -0.00008 -0.00040 -3.06023 D18 0.07850 -0.00014 -0.00023 0.00000 -0.00023 0.07826 D19 0.02642 -0.00014 0.00007 0.00010 0.00017 0.02659 D20 3.13497 -0.00002 0.00012 0.00006 0.00018 3.13515 D21 -3.11185 -0.00024 -0.00001 0.00002 0.00000 -3.11184 D22 -0.00329 -0.00012 0.00003 -0.00002 0.00001 -0.00328 D23 -2.07085 0.00006 0.00031 -0.00010 0.00021 -2.07065 D24 1.93234 0.00006 0.00028 -0.00009 0.00019 1.93253 D25 1.10316 -0.00006 0.00027 -0.00007 0.00020 1.10336 D26 -1.17683 -0.00006 0.00024 -0.00005 0.00019 -1.17665 D27 -3.11135 0.00000 0.00007 -0.00004 0.00003 -3.11132 D28 -1.00019 0.00000 0.00006 -0.00003 0.00003 -1.00016 D29 1.08204 0.00000 0.00007 -0.00003 0.00004 1.08208 D30 0.88729 -0.00000 0.00003 -0.00004 -0.00001 0.88728 D31 2.99845 -0.00000 0.00002 -0.00002 -0.00000 2.99844 D32 -1.20250 -0.00000 0.00003 -0.00002 0.00000 -1.20250 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-4.709325D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.151 -DE/DX = -0.0629 ! ! R3 R(1,16) 1.5175 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3448 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0942 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4628 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3447 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0888 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4854 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0942 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5175 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0959 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R17 R(8,11) 1.1014 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0959 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0953 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,16) 115.3718 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.7147 -DE/DX = 0.0 ! ! A3 A(16,1,20) 112.1678 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7433 -DE/DX = -0.0027 ! ! A5 A(1,2,15) 116.0679 -DE/DX = 0.0014 ! ! A6 A(3,2,15) 118.1638 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 126.2251 -DE/DX = -0.0048 ! ! A8 A(2,3,14) 118.0499 -DE/DX = 0.0024 ! ! A9 A(4,3,14) 115.7248 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 126.2236 -DE/DX = -0.0048 ! ! A11 A(3,4,13) 115.7265 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 118.0496 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 125.7427 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 118.168 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.0644 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 112.7135 -DE/DX = 0.0 ! ! A17 A(5,6,8) 115.37 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.1696 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.2316 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.1502 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.0518 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.4549 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5416 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.241 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2315 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.1537 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.0488 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.4567 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5407 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.2397 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 110.7506 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -67.3874 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -118.615 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 63.247 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -178.2926 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -57.3278 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 61.9744 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 50.811 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 171.7758 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -68.922 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.503 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) -178.2947 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 179.6058 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.1919 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 4.8825 -DE/DX = -0.0003 ! ! D16 D(2,3,4,13) -175.3042 -DE/DX = -0.0002 ! ! D17 D(14,3,4,5) -175.3158 -DE/DX = -0.0002 ! ! D18 D(14,3,4,13) 4.4976 -DE/DX = -0.0001 ! ! D19 D(3,4,5,6) 1.5137 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.6208 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -178.2957 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.1887 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) -118.6511 -DE/DX = 0.0001 ! ! D24 D(4,5,6,8) 110.7147 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 63.2066 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -67.4276 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) -178.2672 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -57.3069 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 61.9966 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 50.838 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 171.7983 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -68.8982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02241161 RMS(Int)= 0.00161922 Iteration 2 RMS(Cart)= 0.00010815 RMS(Int)= 0.00161825 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00161825 Iteration 1 RMS(Cart)= 0.00053894 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00001295 RMS(Int)= 0.00003935 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399013 0.030126 -0.045925 2 6 0 -0.054000 0.517545 1.313802 3 6 0 1.109277 0.308726 1.956853 4 6 0 2.276097 -0.409544 1.440997 5 6 0 2.427811 -0.909266 0.201013 6 6 0 1.446613 -0.802777 -0.908677 7 1 0 1.090639 -1.779023 -1.253373 8 6 0 1.861863 0.094423 -2.059917 9 1 0 1.078070 0.147964 -2.824035 10 1 0 2.076511 1.110404 -1.711627 11 1 0 2.774752 -0.283506 -2.546678 12 1 0 3.366486 -1.418689 -0.037127 13 1 0 3.095559 -0.540637 2.145832 14 1 0 1.210467 0.704227 2.966225 15 1 0 -0.839439 1.070619 1.837754 16 6 0 -1.461224 -1.052305 -0.098496 17 1 0 -1.641119 -1.382181 -1.128001 18 1 0 -1.168404 -1.922727 0.498347 19 1 0 -2.418696 -0.686916 0.305098 20 1 0 -0.604551 0.845021 -0.747552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485082 0.000000 3 C 2.522632 1.345486 0.000000 4 C 3.091999 2.510981 1.464066 0.000000 5 C 2.989041 3.071396 2.510978 1.345474 0.000000 6 C 2.201000 2.989064 3.092005 2.522626 1.485093 7 H 2.636287 3.629712 3.829437 3.246600 2.158644 8 C 3.028507 3.902761 4.092280 3.561176 2.537616 9 H 3.148579 4.305794 4.783691 4.465040 3.477133 10 H 3.173292 3.747503 3.877624 3.505583 2.803689 11 H 4.052766 4.852508 4.838010 4.020709 2.839322 12 H 4.034616 4.156168 3.472018 2.095751 1.094227 13 H 4.164324 3.425163 2.168512 1.088804 2.089041 14 H 3.481075 2.089073 1.088803 2.168495 3.425154 15 H 2.196553 1.094226 2.095747 3.472011 4.156174 16 C 1.517470 2.537577 3.561508 4.092768 3.903173 17 H 2.169868 3.477112 4.465442 4.784387 4.306521 18 H 2.168371 2.803889 3.506345 3.878518 3.748103 19 H 2.171748 2.839014 4.020720 4.838211 4.852722 20 H 1.094797 2.158593 3.246324 3.829074 3.629396 6 7 8 9 10 6 C 0.000000 7 H 1.094800 0.000000 8 C 1.517483 2.180619 0.000000 9 H 2.169868 2.486044 1.095935 0.000000 10 H 2.168355 3.087188 1.095262 1.777815 0.000000 11 H 2.171784 2.597200 1.101423 1.772519 1.768569 12 H 2.196557 2.605490 2.940251 3.931680 3.296103 13 H 3.481058 4.136169 4.428728 5.407772 4.317913 14 H 4.164335 4.897539 5.104731 5.818424 4.774653 15 H 4.034665 4.626091 4.841676 5.124490 4.593740 16 C 3.028889 2.893762 4.025551 3.913722 4.449165 17 H 3.149270 2.763278 3.914040 3.551319 4.513799 18 H 3.173692 2.862246 4.449284 4.513605 4.961184 19 H 4.053059 3.992112 4.952472 4.766117 5.244467 20 H 2.635995 3.164669 2.892905 2.762043 2.861462 11 12 13 14 15 11 H 0.000000 12 H 2.817204 0.000000 13 H 4.710486 2.368477 0.000000 14 H 5.815041 4.263251 2.403394 0.000000 15 H 5.841170 5.234657 4.263245 2.368502 0.000000 16 C 4.952589 4.841982 5.105201 4.428979 2.939811 17 H 4.766514 5.125178 5.819132 5.408080 3.931237 18 H 5.244780 4.594129 4.775538 4.318603 3.295808 19 H 5.938626 5.841313 5.815213 4.710382 2.816383 20 H 3.991255 4.625821 4.897195 4.135970 2.605738 16 17 18 19 20 16 C 0.000000 17 H 1.095929 0.000000 18 H 1.095263 1.777824 0.000000 19 H 1.101431 1.772511 1.768560 0.000000 20 H 2.180598 2.485889 3.087171 2.597311 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397817 1.9892584 1.2677527 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.8851943254 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.29D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001104 -0.000013 -0.002461 Rot= 1.000000 0.000065 0.000018 0.000113 Ang= 0.02 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) = -311.982417937 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051520267 -0.023683224 -0.023740891 2 6 0.001077933 -0.000580961 -0.000401899 3 6 0.000027979 -0.000221865 -0.000543216 4 6 -0.000490724 0.000095034 -0.000314664 5 6 -0.001003475 0.000602463 0.000544562 6 6 -0.051293433 0.023744671 0.024153773 7 1 -0.001041179 0.000334761 0.000444232 8 6 -0.001145210 0.000394363 0.000580099 9 1 0.000072387 0.000005265 -0.000001880 10 1 0.000062833 -0.000033532 -0.000068651 11 1 0.000135710 -0.000181965 0.000037963 12 1 0.000189139 -0.000085949 -0.000011113 13 1 0.000003408 0.000023165 0.000078691 14 1 0.000062051 0.000001289 0.000048396 15 1 -0.000129602 0.000102640 0.000126486 16 6 0.001163618 -0.000386725 -0.000539772 17 1 -0.000039413 -0.000001870 0.000057888 18 1 -0.000095768 0.000023337 0.000007717 19 1 -0.000068127 0.000198833 0.000086370 20 1 0.000991603 -0.000349729 -0.000544092 ------------------------------------------------------------------- Cartesian Forces: Max 0.051520267 RMS 0.011230718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063031445 RMS 0.007052780 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00388 0.00400 0.00910 0.01569 Eigenvalues --- 0.01930 0.02105 0.02561 0.02714 0.04047 Eigenvalues --- 0.04816 0.06833 0.06896 0.06979 0.06994 Eigenvalues --- 0.09215 0.12324 0.13187 0.14418 0.14662 Eigenvalues --- 0.15351 0.15604 0.15661 0.16010 0.16090 Eigenvalues --- 0.16221 0.16302 0.16540 0.18732 0.20366 Eigenvalues --- 0.21860 0.28373 0.29139 0.29585 0.31467 Eigenvalues --- 0.31596 0.33161 0.33392 0.34037 0.34044 Eigenvalues --- 0.34084 0.34234 0.34353 0.34478 0.34841 Eigenvalues --- 0.35004 0.35080 0.35115 0.36908 0.51677 Eigenvalues --- 0.51939 0.58735 1.265761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12129868D-04 EMin= 2.30523661D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01064428 RMS(Int)= 0.00006105 Iteration 2 RMS(Cart)= 0.00006779 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80640 -0.00007 0.00000 -0.00253 -0.00253 2.80387 R2 4.15929 -0.06303 0.00000 0.00000 0.00000 4.15929 R3 2.86760 -0.00054 0.00000 -0.00318 -0.00318 2.86443 R4 2.06887 -0.00010 0.00000 -0.00062 -0.00062 2.06825 R5 2.54260 -0.00137 0.00000 -0.00094 -0.00094 2.54166 R6 2.06779 0.00020 0.00000 0.00091 0.00091 2.06869 R7 2.76668 -0.00209 0.00000 -0.00220 -0.00220 2.76448 R8 2.05754 0.00005 0.00000 0.00012 0.00012 2.05766 R9 2.54258 -0.00137 0.00000 -0.00071 -0.00071 2.54187 R10 2.05754 0.00005 0.00000 0.00020 0.00020 2.05774 R11 2.80642 -0.00006 0.00000 -0.00260 -0.00260 2.80382 R12 2.06779 0.00021 0.00000 0.00090 0.00090 2.06869 R13 2.06887 -0.00010 0.00000 -0.00067 -0.00067 2.06820 R14 2.86763 -0.00054 0.00000 -0.00315 -0.00315 2.86448 R15 2.07102 -0.00005 0.00000 -0.00021 -0.00021 2.07080 R16 2.06975 -0.00004 0.00000 -0.00011 -0.00011 2.06963 R17 2.08139 0.00016 0.00000 0.00087 0.00087 2.08226 R18 2.07101 -0.00005 0.00000 -0.00019 -0.00019 2.07081 R19 2.06975 -0.00004 0.00000 -0.00010 -0.00010 2.06965 R20 2.08140 0.00016 0.00000 0.00087 0.00087 2.08228 A1 2.01358 0.00078 0.00000 0.00557 0.00550 2.01908 A2 1.96719 0.00001 0.00000 0.00497 0.00488 1.97207 A3 1.95770 0.00010 0.00000 0.00602 0.00594 1.96365 A4 2.19877 -0.00285 0.00000 -0.00011 -0.00011 2.19867 A5 2.02367 0.00146 0.00000 0.00104 0.00104 2.02471 A6 2.06030 0.00139 0.00000 -0.00091 -0.00091 2.05939 A7 2.21029 -0.00473 0.00000 -0.00001 -0.00001 2.21028 A8 2.05674 0.00243 0.00000 0.00033 0.00033 2.05707 A9 2.01615 0.00230 0.00000 -0.00032 -0.00032 2.01583 A10 2.21030 -0.00472 0.00000 0.00069 0.00069 2.21099 A11 2.01618 0.00230 0.00000 -0.00044 -0.00044 2.01573 A12 2.05670 0.00243 0.00000 -0.00025 -0.00024 2.05646 A13 2.19877 -0.00285 0.00000 0.00020 0.00019 2.19896 A14 2.06033 0.00139 0.00000 -0.00188 -0.00188 2.05845 A15 2.02366 0.00146 0.00000 0.00171 0.00171 2.02537 A16 1.96725 0.00001 0.00000 0.00606 0.00596 1.97321 A17 2.01360 0.00079 0.00000 0.00650 0.00643 2.02003 A18 1.95771 0.00010 0.00000 0.00558 0.00548 1.96319 A19 1.94135 0.00011 0.00000 0.00054 0.00054 1.94190 A20 1.93995 0.00014 0.00000 0.00081 0.00081 1.94076 A21 1.93822 -0.00030 0.00000 -0.00055 -0.00055 1.93767 A22 1.89290 -0.00003 0.00000 0.00055 0.00055 1.89344 A23 1.87695 0.00005 0.00000 -0.00064 -0.00064 1.87631 A24 1.87171 0.00003 0.00000 -0.00078 -0.00078 1.87093 A25 1.94137 0.00011 0.00000 0.00087 0.00087 1.94224 A26 1.93999 0.00014 0.00000 0.00058 0.00058 1.94056 A27 1.93817 -0.00030 0.00000 -0.00040 -0.00040 1.93778 A28 1.89292 -0.00003 0.00000 0.00039 0.00039 1.89331 A29 1.87693 0.00005 0.00000 -0.00064 -0.00064 1.87630 A30 1.87168 0.00003 0.00000 -0.00089 -0.00089 1.87080 D1 1.93335 -0.00029 0.00000 -0.00072 -0.00073 1.93262 D2 -1.17560 -0.00034 0.00000 -0.00159 -0.00161 -1.17721 D3 -2.06991 0.00062 0.00000 0.01831 0.01832 -2.05159 D4 1.10432 0.00056 0.00000 0.01744 0.01745 1.12177 D5 -3.11190 0.00037 0.00000 0.00670 0.00671 -3.10519 D6 -1.00067 0.00051 0.00000 0.00819 0.00820 -0.99247 D7 1.08154 0.00044 0.00000 0.00719 0.00720 1.08874 D8 0.88682 -0.00048 0.00000 -0.01173 -0.01175 0.87507 D9 2.99804 -0.00035 0.00000 -0.01024 -0.01025 2.98779 D10 -1.20293 -0.00042 0.00000 -0.01124 -0.01125 -1.21418 D11 0.02628 0.00006 0.00000 -0.00227 -0.00227 0.02401 D12 -3.11155 -0.00002 0.00000 -0.00095 -0.00095 -3.11250 D13 3.13462 0.00012 0.00000 -0.00135 -0.00135 3.13327 D14 -0.00321 0.00004 0.00000 -0.00003 -0.00003 -0.00324 D15 0.08539 -0.00010 0.00000 -0.00197 -0.00197 0.08342 D16 -3.05944 -0.00002 0.00000 -0.00061 -0.00061 -3.06005 D17 -3.05989 -0.00002 0.00000 -0.00326 -0.00326 -3.06315 D18 0.07847 0.00005 0.00000 -0.00191 -0.00191 0.07656 D19 0.02680 0.00006 0.00000 0.00059 0.00059 0.02739 D20 3.13519 0.00012 0.00000 0.00175 0.00175 3.13694 D21 -3.11149 -0.00002 0.00000 -0.00079 -0.00079 -3.11228 D22 -0.00310 0.00004 0.00000 0.00037 0.00037 -0.00273 D23 -2.07073 0.00061 0.00000 0.01803 0.01805 -2.05268 D24 1.93244 -0.00029 0.00000 -0.00233 -0.00235 1.93009 D25 1.10345 0.00056 0.00000 0.01695 0.01697 1.12042 D26 -1.17656 -0.00035 0.00000 -0.00341 -0.00343 -1.17999 D27 -3.11132 0.00037 0.00000 0.00802 0.00803 -3.10329 D28 -1.00016 0.00051 0.00000 0.00964 0.00966 -0.99051 D29 1.08208 0.00044 0.00000 0.00883 0.00885 1.09093 D30 0.88728 -0.00048 0.00000 -0.01247 -0.01248 0.87480 D31 2.99844 -0.00035 0.00000 -0.01084 -0.01086 2.98759 D32 -1.20250 -0.00042 0.00000 -0.01165 -0.01167 -1.21416 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.034731 0.001800 NO RMS Displacement 0.010627 0.001200 NO Predicted change in Energy=-5.624154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396145 0.033070 -0.042978 2 6 0 -0.052686 0.517036 1.316914 3 6 0 1.110503 0.308806 1.959271 4 6 0 2.276891 -0.407451 1.442944 5 6 0 2.428679 -0.908044 0.203729 6 6 0 1.447987 -0.804084 -0.904810 7 1 0 1.075963 -1.777036 -1.240630 8 6 0 1.851575 0.091973 -2.058892 9 1 0 1.060732 0.145915 -2.815519 10 1 0 2.071539 1.107724 -1.713443 11 1 0 2.759508 -0.287199 -2.554912 12 1 0 3.368529 -1.417374 -0.032158 13 1 0 3.096716 -0.537651 2.147682 14 1 0 1.211477 0.702385 2.969484 15 1 0 -0.838697 1.068209 1.843008 16 6 0 -1.453638 -1.051015 -0.106894 17 1 0 -1.624386 -1.379787 -1.138200 18 1 0 -1.164751 -1.921527 0.491635 19 1 0 -2.415926 -0.688469 0.289001 20 1 0 -0.586172 0.845999 -0.750719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483744 0.000000 3 C 2.520917 1.344987 0.000000 4 C 3.089846 2.509480 1.462902 0.000000 5 C 2.987672 3.070375 2.510028 1.345097 0.000000 6 C 2.201000 2.988885 3.091178 2.521180 1.483719 7 H 2.622585 3.616303 3.819856 3.243388 2.161287 8 C 3.019871 3.899097 4.091680 3.562748 2.540184 9 H 3.134040 4.295862 4.777827 4.463156 3.478213 10 H 3.167775 3.747574 3.879522 3.507236 2.804714 11 H 4.046050 4.852450 4.842757 4.028676 2.846928 12 H 4.034435 4.155316 3.470471 2.094647 1.094705 13 H 4.162306 3.423635 2.167264 1.088908 2.088640 14 H 3.479563 2.088887 1.088866 2.167295 3.424100 15 H 2.196431 1.094705 2.095134 3.470521 4.155545 16 C 1.515789 2.539425 3.562719 4.090602 3.897346 17 H 2.168929 3.477897 4.463776 4.777836 4.295422 18 H 2.167260 2.804347 3.507866 3.878443 3.744699 19 H 2.170333 2.845127 4.027413 4.840774 4.850327 20 H 1.094469 2.160540 3.242118 3.818433 3.616209 6 7 8 9 10 6 C 0.000000 7 H 1.094446 0.000000 8 C 1.515819 2.182732 0.000000 9 H 2.168703 2.485608 1.095823 0.000000 10 H 2.167421 3.088133 1.095203 1.778027 0.000000 11 H 2.170275 2.604088 1.101884 1.772383 1.768384 12 H 2.196844 2.616413 2.947359 3.939149 3.299246 13 H 3.479512 4.135236 4.431937 5.407944 4.320479 14 H 4.163597 4.887837 5.105575 5.813660 4.778474 15 H 4.035456 4.611959 4.838948 5.114717 4.595582 16 C 3.019449 2.865544 4.005140 3.884758 4.434864 17 H 3.134547 2.731334 3.885365 3.514403 4.492046 18 H 3.166249 2.835916 4.433688 4.490474 4.950990 19 H 4.045785 3.964598 4.932875 4.735123 5.231962 20 H 2.623799 3.143727 2.867488 2.732364 2.838796 11 12 13 14 15 11 H 0.000000 12 H 2.830634 0.000000 13 H 4.721316 2.366326 0.000000 14 H 5.821909 4.260999 2.401494 0.000000 15 H 5.841738 5.234034 4.261348 2.367697 0.000000 16 C 4.932220 4.836641 5.104153 4.431856 2.944720 17 H 4.734907 5.114092 5.813349 5.408385 3.936698 18 H 5.229941 4.591204 4.776788 4.321008 3.297126 19 H 5.918950 5.839037 5.819507 4.719906 2.826394 20 H 3.966463 4.612900 4.886602 4.134257 2.615447 16 17 18 19 20 16 C 0.000000 17 H 1.095828 0.000000 18 H 1.095210 1.777951 0.000000 19 H 1.101894 1.772388 1.768313 0.000000 20 H 2.183041 2.486394 3.088268 2.604536 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2355402 2.0004062 1.2700423 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.1327868800 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.28D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000835 0.000322 0.001510 Rot= 1.000000 0.000011 -0.000001 -0.000063 Ang= 0.01 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 Symmetry not 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) = -311.982478051 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052893559 -0.024048538 -0.024732368 2 6 0.000025919 0.000009329 0.000026821 3 6 0.000043924 -0.000060194 -0.000007689 4 6 -0.000000256 -0.000029723 -0.000006863 5 6 0.000078591 0.000043039 0.000133538 6 6 -0.053061949 0.024106014 0.024738879 7 1 -0.000051737 0.000011999 0.000066050 8 6 -0.000023808 0.000031722 -0.000000094 9 1 -0.000006756 0.000006633 0.000001641 10 1 0.000009375 0.000003789 -0.000003458 11 1 0.000004465 0.000005775 -0.000002737 12 1 -0.000029646 0.000008507 -0.000060457 13 1 -0.000008990 0.000012970 0.000006195 14 1 0.000003495 0.000023903 0.000006892 15 1 0.000026318 0.000009483 -0.000010174 16 6 -0.000026929 -0.000047859 -0.000046765 17 1 0.000015397 0.000004099 -0.000009225 18 1 -0.000009724 -0.000005964 0.000008867 19 1 -0.000006135 -0.000002221 -0.000005191 20 1 0.000124887 -0.000082761 -0.000103860 ------------------------------------------------------------------- Cartesian Forces: Max 0.053061949 RMS 0.011544495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061921500 RMS 0.006922014 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.01D-05 DEPred=-5.62D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 7.0438D-01 1.5701D-01 Trust test= 1.07D+00 RLast= 5.23D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00388 0.00400 0.00909 0.01569 Eigenvalues --- 0.01931 0.02104 0.02562 0.02715 0.03847 Eigenvalues --- 0.04715 0.06824 0.06885 0.06981 0.06993 Eigenvalues --- 0.09221 0.12426 0.13194 0.14427 0.14697 Eigenvalues --- 0.15338 0.15604 0.15665 0.16011 0.16092 Eigenvalues --- 0.16220 0.16281 0.16562 0.18739 0.20170 Eigenvalues --- 0.21863 0.28345 0.29139 0.29585 0.31596 Eigenvalues --- 0.31606 0.33162 0.33405 0.34037 0.34046 Eigenvalues --- 0.34098 0.34236 0.34353 0.34481 0.34856 Eigenvalues --- 0.35013 0.35080 0.35117 0.36922 0.51682 Eigenvalues --- 0.51963 0.58823 1.265801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35350692D-06 EMin= 2.29218071D-03 Quartic linear search produced a step of 0.08295. Iteration 1 RMS(Cart)= 0.00443260 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80387 0.00053 -0.00021 0.00016 -0.00005 2.80382 R2 4.15929 -0.06192 0.00000 0.00000 -0.00000 4.15929 R3 2.86443 0.00006 -0.00026 0.00020 -0.00007 2.86436 R4 2.06825 -0.00002 -0.00005 0.00002 -0.00003 2.06822 R5 2.54166 -0.00080 -0.00008 0.00018 0.00011 2.54176 R6 2.06869 -0.00002 0.00008 -0.00007 0.00001 2.06870 R7 2.76448 -0.00150 -0.00018 0.00004 -0.00014 2.76434 R8 2.05766 0.00002 0.00001 0.00005 0.00006 2.05772 R9 2.54187 -0.00096 -0.00006 -0.00002 -0.00008 2.54179 R10 2.05774 -0.00000 0.00002 -0.00003 -0.00001 2.05773 R11 2.80382 0.00046 -0.00022 0.00024 0.00003 2.80385 R12 2.06869 -0.00002 0.00007 -0.00007 0.00001 2.06870 R13 2.06820 -0.00001 -0.00006 0.00005 -0.00001 2.06820 R14 2.86448 0.00003 -0.00026 0.00022 -0.00004 2.86445 R15 2.07080 0.00000 -0.00002 0.00002 0.00000 2.07081 R16 2.06963 0.00000 -0.00001 0.00002 0.00002 2.06965 R17 2.08226 0.00000 0.00007 -0.00003 0.00004 2.08230 R18 2.07081 0.00000 -0.00002 0.00001 -0.00001 2.07081 R19 2.06965 0.00001 -0.00001 0.00001 0.00001 2.06965 R20 2.08228 0.00000 0.00007 -0.00003 0.00005 2.08232 A1 2.01908 0.00010 0.00046 0.00069 0.00114 2.02023 A2 1.97207 0.00005 0.00040 0.00027 0.00066 1.97274 A3 1.96365 -0.00006 0.00049 -0.00042 0.00007 1.96371 A4 2.19867 -0.00265 -0.00001 0.00022 0.00021 2.19888 A5 2.02471 0.00134 0.00009 0.00003 0.00012 2.02483 A6 2.05939 0.00132 -0.00008 -0.00021 -0.00029 2.05911 A7 2.21028 -0.00469 -0.00000 0.00039 0.00038 2.21066 A8 2.05707 0.00234 0.00003 -0.00034 -0.00031 2.05676 A9 2.01583 0.00235 -0.00003 -0.00004 -0.00007 2.01576 A10 2.21099 -0.00482 0.00006 -0.00021 -0.00015 2.21084 A11 2.01573 0.00240 -0.00004 0.00004 0.00001 2.01574 A12 2.05646 0.00242 -0.00002 0.00016 0.00014 2.05660 A13 2.19896 -0.00280 0.00002 -0.00001 0.00000 2.19896 A14 2.05845 0.00147 -0.00016 0.00067 0.00051 2.05896 A15 2.02537 0.00133 0.00014 -0.00062 -0.00048 2.02489 A16 1.97321 -0.00003 0.00049 -0.00053 -0.00004 1.97317 A17 2.02003 0.00004 0.00053 -0.00018 0.00035 2.02038 A18 1.96319 0.00004 0.00045 0.00009 0.00054 1.96373 A19 1.94190 -0.00000 0.00005 -0.00005 -0.00001 1.94189 A20 1.94076 0.00001 0.00007 -0.00002 0.00005 1.94081 A21 1.93767 0.00001 -0.00005 0.00021 0.00017 1.93784 A22 1.89344 -0.00000 0.00005 -0.00012 -0.00008 1.89336 A23 1.87631 0.00000 -0.00005 0.00001 -0.00004 1.87627 A24 1.87093 -0.00001 -0.00006 -0.00004 -0.00010 1.87082 A25 1.94224 -0.00003 0.00007 -0.00034 -0.00027 1.94197 A26 1.94056 0.00002 0.00005 0.00019 0.00024 1.94080 A27 1.93778 0.00001 -0.00003 0.00008 0.00005 1.93782 A28 1.89331 0.00001 0.00003 -0.00001 0.00002 1.89333 A29 1.87630 0.00001 -0.00005 0.00003 -0.00002 1.87627 A30 1.87080 -0.00001 -0.00007 0.00006 -0.00001 1.87078 D1 1.93262 0.00009 -0.00006 0.00428 0.00422 1.93684 D2 -1.17721 -0.00001 -0.00013 0.00283 0.00269 -1.17452 D3 -2.05159 0.00015 0.00152 0.00462 0.00614 -2.04544 D4 1.12177 0.00005 0.00145 0.00317 0.00461 1.12639 D5 -3.10519 0.00006 0.00056 0.00167 0.00222 -3.10297 D6 -0.99247 0.00006 0.00068 0.00155 0.00223 -0.99024 D7 1.08874 0.00007 0.00060 0.00180 0.00240 1.09114 D8 0.87507 -0.00005 -0.00097 0.00101 0.00003 0.87510 D9 2.98779 -0.00006 -0.00085 0.00089 0.00004 2.98783 D10 -1.21418 -0.00005 -0.00093 0.00115 0.00021 -1.21397 D11 0.02401 -0.00001 -0.00019 -0.00011 -0.00030 0.02371 D12 -3.11250 -0.00014 -0.00008 -0.00117 -0.00125 -3.11375 D13 3.13327 0.00009 -0.00011 0.00137 0.00126 3.13454 D14 -0.00324 -0.00004 -0.00000 0.00031 0.00031 -0.00293 D15 0.08342 -0.00024 -0.00016 -0.00173 -0.00189 0.08153 D16 -3.06005 -0.00020 -0.00005 -0.00214 -0.00220 -3.06225 D17 -3.06315 -0.00010 -0.00027 -0.00069 -0.00096 -3.06411 D18 0.07656 -0.00006 -0.00016 -0.00111 -0.00127 0.07530 D19 0.02739 -0.00012 0.00005 -0.00117 -0.00112 0.02627 D20 3.13694 -0.00004 0.00015 0.00000 0.00015 3.13709 D21 -3.11228 -0.00016 -0.00007 -0.00074 -0.00080 -3.11309 D22 -0.00273 -0.00008 0.00003 0.00043 0.00046 -0.00227 D23 -2.05268 0.00009 0.00150 0.00341 0.00491 -2.04777 D24 1.93009 0.00002 -0.00020 0.00399 0.00380 1.93389 D25 1.12042 0.00001 0.00141 0.00225 0.00366 1.12407 D26 -1.17999 -0.00007 -0.00028 0.00283 0.00254 -1.17745 D27 -3.10329 0.00003 0.00067 0.00096 0.00162 -3.10167 D28 -0.99051 0.00003 0.00080 0.00075 0.00155 -0.98895 D29 1.09093 0.00002 0.00073 0.00083 0.00157 1.09249 D30 0.87480 -0.00001 -0.00104 0.00182 0.00078 0.87559 D31 2.98759 -0.00002 -0.00090 0.00162 0.00071 2.98830 D32 -1.21416 -0.00002 -0.00097 0.00170 0.00073 -1.21344 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.012199 0.001800 NO RMS Displacement 0.004432 0.001200 NO Predicted change in Energy=-1.048446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395466 0.033012 -0.041501 2 6 0 -0.052758 0.514312 1.319496 3 6 0 1.110935 0.307046 1.961368 4 6 0 2.278945 -0.405620 1.443954 5 6 0 2.431148 -0.905089 0.204382 6 6 0 1.448730 -0.804393 -0.902950 7 1 0 1.076357 -1.778357 -1.235420 8 6 0 1.849300 0.089526 -2.059713 9 1 0 1.056426 0.142184 -2.814303 10 1 0 2.070241 1.105917 -1.716749 11 1 0 2.755902 -0.290470 -2.557582 12 1 0 3.371991 -1.411895 -0.032999 13 1 0 3.099713 -0.533591 2.147993 14 1 0 1.211190 0.699586 2.972090 15 1 0 -0.839227 1.063854 1.846617 16 6 0 -1.454662 -1.049079 -0.110020 17 1 0 -1.622115 -1.376566 -1.142269 18 1 0 -1.169715 -1.920684 0.488813 19 1 0 -2.417789 -0.685071 0.282546 20 1 0 -0.581447 0.846860 -0.749238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483716 0.000000 3 C 2.521076 1.345043 0.000000 4 C 3.090542 2.509702 1.462825 0.000000 5 C 2.988351 3.070500 2.509828 1.345055 0.000000 6 C 2.201000 2.988765 3.090910 2.521157 1.483735 7 H 2.621596 3.613701 3.817009 3.241862 2.161270 8 C 3.019164 3.900939 4.094093 3.564470 2.540459 9 H 3.131827 4.296169 4.778827 4.464011 3.478377 10 H 3.168168 3.751787 3.884200 3.509750 2.804486 11 H 4.045543 4.854687 4.846014 4.031506 2.848099 12 H 4.035042 4.155529 3.470538 2.094929 1.094709 13 H 4.163076 3.423825 2.167196 1.088902 2.088687 14 H 3.479568 2.088769 1.088897 2.167206 3.423957 15 H 2.196486 1.094708 2.095008 3.470517 4.155602 16 C 1.515754 2.540284 3.565390 4.094959 3.901167 17 H 2.168702 3.478303 4.465050 4.780120 4.297057 18 H 2.167400 2.804787 3.511774 3.885996 3.752139 19 H 2.170355 2.847307 4.031703 4.846263 4.854556 20 H 1.094454 2.160964 3.240825 3.815841 3.613094 6 7 8 9 10 6 C 0.000000 7 H 1.094443 0.000000 8 C 1.515800 2.183092 0.000000 9 H 2.168682 2.486312 1.095824 0.000000 10 H 2.167447 3.088449 1.095211 1.777984 0.000000 11 H 2.170396 2.604379 1.101906 1.772375 1.768340 12 H 2.196544 2.617260 2.946256 3.938611 3.296808 13 H 3.479559 4.134114 4.433576 5.408889 4.322503 14 H 4.163449 4.884826 5.108659 5.815238 4.784170 15 H 4.035494 4.609402 4.841168 5.115384 4.600473 16 C 3.019651 2.864337 4.001736 3.877862 4.432891 17 H 3.132849 2.729810 3.878383 3.503837 4.486227 18 H 3.168495 2.835150 4.432875 4.485722 4.951982 19 H 4.045937 3.963402 4.928918 4.727049 5.229457 20 H 2.621428 3.142682 2.863465 2.728312 2.834543 11 12 13 14 15 11 H 0.000000 12 H 2.830314 0.000000 13 H 4.724378 2.366913 0.000000 14 H 5.826115 4.261217 2.401329 0.000000 15 H 5.844323 5.234181 4.261209 2.367190 0.000000 16 C 4.928985 4.840883 5.109469 4.434410 2.944771 17 H 4.727551 5.115938 5.816536 5.409803 3.937259 18 H 5.229587 4.599809 4.785908 4.324487 3.295500 19 H 5.915159 5.843748 5.826291 4.724448 2.827881 20 H 3.962515 4.609191 4.883701 4.133222 2.617633 16 17 18 19 20 16 C 0.000000 17 H 1.095823 0.000000 18 H 1.095213 1.777965 0.000000 19 H 1.101918 1.772389 1.768326 0.000000 20 H 2.183045 2.486179 3.088386 2.604523 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2339054 2.0021368 1.2686499 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.1080695930 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000390 -0.000278 0.001023 Rot= 1.000000 -0.000050 -0.000020 -0.000066 Ang= -0.01 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) = -311.982479169 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053038191 -0.024057719 -0.024814775 2 6 0.000012176 0.000041689 0.000022935 3 6 -0.000021941 0.000006194 0.000011418 4 6 0.000025589 -0.000019479 -0.000020402 5 6 0.000044779 -0.000023860 0.000035043 6 6 -0.053110818 0.024079987 0.024792486 7 1 0.000025606 0.000000232 0.000000692 8 6 -0.000001422 -0.000000092 -0.000004555 9 1 -0.000005201 -0.000001004 -0.000004219 10 1 -0.000001128 0.000003435 0.000006151 11 1 -0.000005530 0.000003478 0.000005741 12 1 -0.000006507 0.000018500 -0.000007120 13 1 -0.000006500 0.000003734 0.000004413 14 1 0.000001571 -0.000000278 -0.000001793 15 1 0.000005932 -0.000011819 -0.000005428 16 6 -0.000019771 -0.000011723 -0.000007283 17 1 0.000001865 -0.000000843 -0.000005536 18 1 0.000002410 -0.000005894 0.000005234 19 1 0.000007030 -0.000006299 -0.000005764 20 1 0.000013669 -0.000018239 -0.000007237 ------------------------------------------------------------------- Cartesian Forces: Max 0.053110818 RMS 0.011563506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061817346 RMS 0.006910155 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-06 DEPred=-1.05D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 7.0438D-01 4.1034D-02 Trust test= 1.07D+00 RLast= 1.37D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00237 0.00388 0.00402 0.00912 0.01588 Eigenvalues --- 0.01943 0.02103 0.02570 0.02710 0.03713 Eigenvalues --- 0.04559 0.06827 0.06861 0.06982 0.06990 Eigenvalues --- 0.08759 0.12439 0.12985 0.14412 0.14679 Eigenvalues --- 0.15318 0.15602 0.15648 0.16010 0.16101 Eigenvalues --- 0.16225 0.16341 0.16555 0.18770 0.20061 Eigenvalues --- 0.21862 0.28360 0.29100 0.29594 0.31451 Eigenvalues --- 0.31599 0.33163 0.33404 0.34037 0.34045 Eigenvalues --- 0.34090 0.34234 0.34353 0.34481 0.34863 Eigenvalues --- 0.35002 0.35079 0.35124 0.36936 0.51706 Eigenvalues --- 0.53996 0.58794 1.255691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.03272135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10549 -0.10549 Iteration 1 RMS(Cart)= 0.00063841 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80382 0.00048 -0.00001 0.00008 0.00007 2.80389 R2 4.15929 -0.06182 -0.00000 0.00000 -0.00000 4.15929 R3 2.86436 0.00002 -0.00001 0.00007 0.00007 2.86443 R4 2.06822 -0.00001 -0.00000 -0.00004 -0.00004 2.06818 R5 2.54176 -0.00089 0.00001 0.00001 0.00002 2.54178 R6 2.06870 -0.00001 0.00000 -0.00004 -0.00004 2.06866 R7 2.76434 -0.00148 -0.00002 0.00008 0.00006 2.76440 R8 2.05772 -0.00000 0.00001 -0.00001 -0.00000 2.05771 R9 2.54179 -0.00093 -0.00001 -0.00002 -0.00002 2.54176 R10 2.05773 -0.00000 -0.00000 -0.00001 -0.00001 2.05772 R11 2.80385 0.00046 0.00000 0.00010 0.00010 2.80395 R12 2.06870 -0.00001 0.00000 -0.00004 -0.00004 2.06866 R13 2.06820 -0.00001 -0.00000 -0.00003 -0.00003 2.06817 R14 2.86445 -0.00000 -0.00000 0.00003 0.00003 2.86448 R15 2.07081 0.00001 0.00000 0.00003 0.00003 2.07083 R16 2.06965 0.00001 0.00000 0.00001 0.00001 2.06966 R17 2.08230 -0.00001 0.00000 -0.00002 -0.00002 2.08228 R18 2.07081 0.00000 -0.00000 0.00001 0.00001 2.07082 R19 2.06965 0.00001 0.00000 0.00002 0.00002 2.06967 R20 2.08232 -0.00001 0.00000 -0.00003 -0.00002 2.08230 A1 2.02023 0.00002 0.00012 0.00009 0.00021 2.02044 A2 1.97274 0.00000 0.00007 0.00009 0.00016 1.97290 A3 1.96371 -0.00001 0.00001 0.00000 0.00001 1.96372 A4 2.19888 -0.00268 0.00002 -0.00002 0.00001 2.19888 A5 2.02483 0.00134 0.00001 0.00004 0.00005 2.02488 A6 2.05911 0.00134 -0.00003 -0.00004 -0.00007 2.05904 A7 2.21066 -0.00472 0.00004 0.00008 0.00012 2.21078 A8 2.05676 0.00237 -0.00003 -0.00001 -0.00005 2.05671 A9 2.01576 0.00236 -0.00001 -0.00006 -0.00007 2.01569 A10 2.21084 -0.00476 -0.00002 -0.00001 -0.00002 2.21082 A11 2.01574 0.00237 0.00000 -0.00004 -0.00004 2.01570 A12 2.05660 0.00239 0.00002 0.00005 0.00007 2.05667 A13 2.19896 -0.00273 0.00000 -0.00010 -0.00009 2.19887 A14 2.05896 0.00137 0.00005 0.00005 0.00010 2.05906 A15 2.02489 0.00136 -0.00005 0.00004 -0.00001 2.02487 A16 1.97317 -0.00002 -0.00000 -0.00003 -0.00004 1.97313 A17 2.02038 0.00003 0.00004 -0.00003 0.00001 2.02039 A18 1.96373 0.00000 0.00006 -0.00005 0.00001 1.96374 A19 1.94189 -0.00000 -0.00000 -0.00001 -0.00001 1.94188 A20 1.94081 -0.00001 0.00001 -0.00010 -0.00009 1.94072 A21 1.93784 0.00000 0.00002 0.00006 0.00008 1.93792 A22 1.89336 0.00000 -0.00001 0.00001 -0.00000 1.89336 A23 1.87627 0.00000 -0.00000 0.00001 0.00001 1.87628 A24 1.87082 0.00000 -0.00001 0.00002 0.00001 1.87083 A25 1.94197 -0.00000 -0.00003 -0.00004 -0.00007 1.94190 A26 1.94080 -0.00000 0.00002 -0.00001 0.00001 1.94081 A27 1.93782 0.00000 0.00001 0.00004 0.00005 1.93787 A28 1.89333 0.00000 0.00000 0.00002 0.00002 1.89335 A29 1.87627 -0.00000 -0.00000 -0.00001 -0.00001 1.87626 A30 1.87078 -0.00000 -0.00000 0.00001 0.00001 1.87079 D1 1.93684 0.00005 0.00045 -0.00016 0.00028 1.93712 D2 -1.17452 -0.00006 0.00028 0.00030 0.00059 -1.17393 D3 -2.04544 0.00006 0.00065 0.00003 0.00068 -2.04477 D4 1.12639 -0.00005 0.00049 0.00049 0.00098 1.12736 D5 -3.10297 0.00001 0.00023 0.00008 0.00032 -3.10265 D6 -0.99024 0.00001 0.00024 0.00006 0.00030 -0.98994 D7 1.09114 0.00001 0.00025 0.00009 0.00035 1.09149 D8 0.87510 -0.00001 0.00000 -0.00015 -0.00014 0.87496 D9 2.98783 -0.00001 0.00000 -0.00016 -0.00016 2.98767 D10 -1.21397 -0.00001 0.00002 -0.00013 -0.00011 -1.21408 D11 0.02371 -0.00013 -0.00003 0.00028 0.00025 0.02396 D12 -3.11375 -0.00024 -0.00013 0.00024 0.00011 -3.11364 D13 3.13454 -0.00002 0.00013 -0.00019 -0.00006 3.13448 D14 -0.00293 -0.00013 0.00003 -0.00023 -0.00020 -0.00312 D15 0.08153 -0.00033 -0.00020 -0.00027 -0.00046 0.08107 D16 -3.06225 -0.00026 -0.00023 -0.00030 -0.00053 -3.06278 D17 -3.06411 -0.00023 -0.00010 -0.00023 -0.00033 -3.06444 D18 0.07530 -0.00015 -0.00013 -0.00027 -0.00040 0.07490 D19 0.02627 -0.00018 -0.00012 -0.00004 -0.00016 0.02611 D20 3.13709 -0.00007 0.00002 -0.00038 -0.00036 3.13672 D21 -3.11309 -0.00025 -0.00008 -0.00000 -0.00009 -3.11317 D22 -0.00227 -0.00014 0.00005 -0.00034 -0.00029 -0.00256 D23 -2.04777 0.00004 0.00052 -0.00036 0.00016 -2.04761 D24 1.93389 0.00003 0.00040 -0.00023 0.00017 1.93406 D25 1.12407 -0.00007 0.00039 -0.00003 0.00036 1.12443 D26 -1.17745 -0.00008 0.00027 0.00011 0.00037 -1.17708 D27 -3.10167 -0.00000 0.00017 -0.00024 -0.00007 -3.10174 D28 -0.98895 -0.00000 0.00016 -0.00030 -0.00014 -0.98909 D29 1.09249 -0.00000 0.00017 -0.00030 -0.00013 1.09236 D30 0.87559 0.00000 0.00008 -0.00011 -0.00003 0.87555 D31 2.98830 0.00000 0.00008 -0.00018 -0.00010 2.98820 D32 -1.21344 -0.00000 0.00008 -0.00017 -0.00009 -1.21353 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-6.223742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4837 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.201 -DE/DX = -0.0618 ! ! R3 R(1,16) 1.5158 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.345 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0947 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4628 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3451 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4837 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0947 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0944 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5158 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0958 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(8,11) 1.1019 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0958 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1019 -DE/DX = 0.0 ! ! A1 A(2,1,16) 115.7504 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.0295 -DE/DX = 0.0 ! ! A3 A(16,1,20) 112.5124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.9863 -DE/DX = -0.0027 ! ! A5 A(1,2,15) 116.014 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 117.9781 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 126.6614 -DE/DX = -0.0047 ! ! A8 A(2,3,14) 117.8435 -DE/DX = 0.0024 ! ! A9 A(4,3,14) 115.4947 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 126.6719 -DE/DX = -0.0048 ! ! A11 A(3,4,13) 115.4935 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 117.8345 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 125.9911 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 117.9697 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.0175 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 113.0542 -DE/DX = 0.0 ! ! A17 A(5,6,8) 115.7591 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.5136 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.262 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.2002 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.03 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.4818 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.5022 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.1903 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2669 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.1995 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.0291 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.4801 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5025 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.1881 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 110.9728 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -67.2948 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -117.1952 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 64.5371 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -177.7868 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -56.7365 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 62.5179 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 50.1397 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 171.1901 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -69.5555 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.3587 -DE/DX = -0.0001 ! ! D12 D(1,2,3,14) -178.4048 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 179.5958 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.1677 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 4.6714 -DE/DX = -0.0003 ! ! D16 D(2,3,4,13) -175.454 -DE/DX = -0.0003 ! ! D17 D(14,3,4,5) -175.5603 -DE/DX = -0.0002 ! ! D18 D(14,3,4,13) 4.3143 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) 1.5053 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.7418 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) -178.3668 -DE/DX = -0.0003 ! ! D22 D(13,4,5,12) -0.1302 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) -117.3284 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 110.8037 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 64.4047 -DE/DX = -0.0001 ! ! D26 D(12,5,6,8) -67.4632 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) -177.7125 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -56.6629 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 62.5953 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 50.1673 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 171.2169 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -69.5248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02249171 RMS(Int)= 0.00161796 Iteration 2 RMS(Cart)= 0.00010762 RMS(Int)= 0.00161701 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00161701 Iteration 1 RMS(Cart)= 0.00054010 RMS(Int)= 0.00003881 Iteration 2 RMS(Cart)= 0.00001296 RMS(Int)= 0.00003926 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419352 0.038285 -0.034027 2 6 0 -0.062611 0.510779 1.326117 3 6 0 1.106746 0.302854 1.958997 4 6 0 2.279106 -0.402808 1.438283 5 6 0 2.441975 -0.901404 0.198925 6 6 0 1.468969 -0.810995 -0.917184 7 1 0 1.107937 -1.788669 -1.251221 8 6 0 1.872358 0.084309 -2.071915 9 1 0 1.085921 0.128853 -2.833751 10 1 0 2.081398 1.103148 -1.728736 11 1 0 2.786674 -0.288673 -2.560879 12 1 0 3.388648 -1.400549 -0.031306 13 1 0 3.099016 -0.526365 2.144102 14 1 0 1.209421 0.691590 2.970944 15 1 0 -0.845296 1.055626 1.863598 16 6 0 -1.478705 -1.043934 -0.098764 17 1 0 -1.656442 -1.364791 -1.131383 18 1 0 -1.187270 -1.919254 0.491483 19 1 0 -2.437980 -0.683024 0.305876 20 1 0 -0.612816 0.856507 -0.734646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483411 0.000000 3 C 2.524107 1.345795 0.000000 4 C 3.105470 2.516120 1.464080 0.000000 5 C 3.020674 3.088328 2.516133 1.345783 0.000000 6 C 2.251000 3.020799 3.105525 2.524117 1.483447 7 H 2.674310 3.646959 3.831444 3.244330 2.160976 8 C 3.067090 3.933523 4.108793 3.567103 2.540238 9 H 3.180016 4.332377 4.795950 4.467284 3.478136 10 H 3.203080 3.778862 3.897408 3.512407 2.804304 11 H 4.095178 4.885313 4.858121 4.032859 2.847942 12 H 4.070764 4.172165 3.474185 2.094341 1.094689 13 H 4.176361 3.426464 2.165874 1.088898 2.087121 14 H 3.479879 2.087154 1.088896 2.165868 3.426501 15 H 2.194856 1.094687 2.094334 3.474164 4.172200 16 C 1.515789 2.540225 3.568301 4.110316 3.934547 17 H 2.168687 3.478127 4.468411 4.797618 4.333759 18 H 2.167445 2.804734 3.514807 3.900231 3.780611 19 H 2.170410 2.847532 4.033590 4.859194 4.886009 20 H 1.094433 2.160787 3.243323 3.830237 3.646033 6 7 8 9 10 6 C 0.000000 7 H 1.094427 0.000000 8 C 1.515815 2.183099 0.000000 9 H 2.168701 2.486317 1.095838 0.000000 10 H 2.167402 3.088406 1.095219 1.778000 0.000000 11 H 2.170460 2.604486 1.101895 1.772385 1.768344 12 H 2.194886 2.615430 2.944151 3.936410 3.295250 13 H 3.479877 4.133524 4.433104 5.409333 4.323163 14 H 4.176442 4.897821 5.122373 5.833215 4.797574 15 H 4.070976 4.648357 4.880304 5.162712 4.633860 16 C 3.068037 2.928054 4.049182 3.928471 4.465546 17 H 3.181315 2.799255 3.928985 3.556625 4.518739 18 H 3.204401 2.884795 4.466161 4.518774 4.974784 19 H 4.095913 4.027471 4.982138 4.788974 5.268285 20 H 2.673521 3.197624 2.925862 2.796681 2.882332 11 12 13 14 15 11 H 0.000000 12 H 2.827964 0.000000 13 H 4.721324 2.362305 0.000000 14 H 5.835212 4.259059 2.395340 0.000000 15 H 5.879995 5.248785 4.258988 2.362329 0.000000 16 C 4.982557 4.880866 5.123852 4.434092 2.942826 17 H 4.789861 5.163757 5.834907 5.410264 3.935261 18 H 5.269529 4.634802 4.800368 4.325315 3.293866 19 H 5.972503 5.880317 5.836261 4.721830 2.825959 20 H 4.025307 4.647656 4.896655 4.132692 2.616213 16 17 18 19 20 16 C 0.000000 17 H 1.095829 0.000000 18 H 1.095222 1.777989 0.000000 19 H 1.101907 1.772376 1.768330 0.000000 20 H 2.183068 2.486105 3.088404 2.604624 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2384337 1.9617850 1.2519201 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.8712664307 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.31D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001073 -0.000063 -0.002404 Rot= 1.000000 0.000060 0.000013 0.000119 Ang= 0.02 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) = -311.976500086 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050517064 -0.023123596 -0.023335239 2 6 0.001069254 -0.000557916 -0.000372415 3 6 -0.000000142 -0.000205210 -0.000535431 4 6 -0.000469342 0.000074217 -0.000332164 5 6 -0.000965134 0.000580197 0.000541241 6 6 -0.050334712 0.023187971 0.023699304 7 1 -0.000946718 0.000306946 0.000410642 8 6 -0.001088947 0.000367283 0.000562210 9 1 0.000072049 0.000003343 0.000000086 10 1 0.000061639 -0.000028635 -0.000066731 11 1 0.000134906 -0.000173114 0.000036067 12 1 0.000185515 -0.000084875 -0.000008864 13 1 0.000001777 0.000023527 0.000079114 14 1 0.000063872 0.000000980 0.000047130 15 1 -0.000128446 0.000100329 0.000125283 16 6 0.001105637 -0.000353638 -0.000503312 17 1 -0.000038315 0.000001298 0.000057118 18 1 -0.000090449 0.000021795 0.000008791 19 1 -0.000069223 0.000189110 0.000086589 20 1 0.000919715 -0.000330013 -0.000499418 ------------------------------------------------------------------- Cartesian Forces: Max 0.050517064 RMS 0.011010429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061640922 RMS 0.006896411 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 15 out of 21 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 0.00388 0.00402 0.00912 0.01588 Eigenvalues --- 0.01943 0.02103 0.02570 0.02710 0.03713 Eigenvalues --- 0.04559 0.06828 0.06861 0.06982 0.06990 Eigenvalues --- 0.08759 0.12441 0.12985 0.14412 0.14679 Eigenvalues --- 0.15318 0.15602 0.15648 0.16010 0.16101 Eigenvalues --- 0.16225 0.16341 0.16555 0.18769 0.20060 Eigenvalues --- 0.21862 0.28360 0.29100 0.29593 0.31449 Eigenvalues --- 0.31599 0.33163 0.33404 0.34037 0.34045 Eigenvalues --- 0.34090 0.34235 0.34353 0.34481 0.34863 Eigenvalues --- 0.35002 0.35079 0.35124 0.36936 0.51706 Eigenvalues --- 0.53992 0.58792 1.255691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04295417D-04 EMin= 2.36775063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01079567 RMS(Int)= 0.00006394 Iteration 2 RMS(Cart)= 0.00006981 RMS(Int)= 0.00002560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002560 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80324 -0.00005 0.00000 -0.00200 -0.00200 2.80124 R2 4.25377 -0.06164 0.00000 0.00000 0.00000 4.25377 R3 2.86443 -0.00052 0.00000 -0.00265 -0.00265 2.86177 R4 2.06818 -0.00009 0.00000 -0.00086 -0.00086 2.06732 R5 2.54318 -0.00138 0.00000 -0.00074 -0.00074 2.54244 R6 2.06866 0.00020 0.00000 0.00066 0.00066 2.06932 R7 2.76671 -0.00206 0.00000 -0.00189 -0.00189 2.76482 R8 2.05771 0.00005 0.00000 0.00015 0.00015 2.05786 R9 2.54316 -0.00139 0.00000 -0.00089 -0.00089 2.54227 R10 2.05772 0.00005 0.00000 0.00014 0.00014 2.05786 R11 2.80331 -0.00006 0.00000 -0.00184 -0.00184 2.80147 R12 2.06866 0.00020 0.00000 0.00066 0.00066 2.06933 R13 2.06817 -0.00009 0.00000 -0.00082 -0.00082 2.06734 R14 2.86448 -0.00052 0.00000 -0.00280 -0.00280 2.86167 R15 2.07083 -0.00005 0.00000 -0.00007 -0.00007 2.07076 R16 2.06966 -0.00004 0.00000 -0.00003 -0.00003 2.06964 R17 2.08228 0.00015 0.00000 0.00076 0.00076 2.08304 R18 2.07082 -0.00005 0.00000 -0.00014 -0.00014 2.07067 R19 2.06967 -0.00004 0.00000 -0.00000 -0.00000 2.06967 R20 2.08230 0.00015 0.00000 0.00076 0.00076 2.08306 A1 2.02044 0.00069 0.00000 0.00668 0.00659 2.02703 A2 1.97290 0.00000 0.00000 0.00594 0.00583 1.97873 A3 1.96372 0.00009 0.00000 0.00566 0.00556 1.96928 A4 2.20301 -0.00276 0.00000 -0.00013 -0.00014 2.20288 A5 2.02281 0.00141 0.00000 0.00152 0.00152 2.02433 A6 2.05697 0.00135 0.00000 -0.00140 -0.00140 2.05557 A7 2.21803 -0.00461 0.00000 0.00073 0.00072 2.21875 A8 2.05308 0.00237 0.00000 -0.00008 -0.00008 2.05300 A9 2.01207 0.00224 0.00000 -0.00064 -0.00064 2.01143 A10 2.21806 -0.00462 0.00000 0.00025 0.00025 2.21831 A11 2.01207 0.00224 0.00000 -0.00057 -0.00057 2.01150 A12 2.05304 0.00237 0.00000 0.00032 0.00032 2.05337 A13 2.20299 -0.00278 0.00000 -0.00047 -0.00047 2.20252 A14 2.05700 0.00136 0.00000 -0.00085 -0.00085 2.05615 A15 2.02281 0.00142 0.00000 0.00132 0.00132 2.02412 A16 1.97313 -0.00001 0.00000 0.00521 0.00512 1.97825 A17 2.02039 0.00071 0.00000 0.00589 0.00582 2.02621 A18 1.96374 0.00009 0.00000 0.00558 0.00549 1.96923 A19 1.94188 0.00010 0.00000 0.00052 0.00052 1.94240 A20 1.94072 0.00014 0.00000 0.00029 0.00029 1.94101 A21 1.93792 -0.00029 0.00000 -0.00004 -0.00004 1.93788 A22 1.89336 -0.00003 0.00000 0.00049 0.00049 1.89386 A23 1.87628 0.00005 0.00000 -0.00055 -0.00055 1.87573 A24 1.87083 0.00003 0.00000 -0.00078 -0.00078 1.87006 A25 1.94190 0.00010 0.00000 0.00028 0.00028 1.94218 A26 1.94081 0.00013 0.00000 0.00071 0.00071 1.94152 A27 1.93787 -0.00029 0.00000 -0.00018 -0.00018 1.93769 A28 1.89335 -0.00003 0.00000 0.00056 0.00056 1.89391 A29 1.87626 0.00005 0.00000 -0.00063 -0.00063 1.87563 A30 1.87079 0.00003 0.00000 -0.00080 -0.00080 1.86999 D1 1.93705 -0.00027 0.00000 -0.00289 -0.00291 1.93414 D2 -1.17385 -0.00032 0.00000 -0.00235 -0.00237 -1.17622 D3 -2.04484 0.00057 0.00000 0.01839 0.01841 -2.02643 D4 1.12744 0.00051 0.00000 0.01894 0.01895 1.14639 D5 -3.10265 0.00034 0.00000 0.00911 0.00913 -3.09352 D6 -0.98994 0.00047 0.00000 0.01050 0.01052 -0.97942 D7 1.09149 0.00040 0.00000 0.00984 0.00986 1.10135 D8 0.87496 -0.00045 0.00000 -0.01219 -0.01221 0.86276 D9 2.98767 -0.00032 0.00000 -0.01080 -0.01081 2.97686 D10 -1.21408 -0.00039 0.00000 -0.01146 -0.01147 -1.22556 D11 0.02415 0.00006 0.00000 -0.00005 -0.00005 0.02410 D12 -3.11332 -0.00002 0.00000 -0.00024 -0.00024 -3.11356 D13 3.13451 0.00011 0.00000 -0.00055 -0.00055 3.13396 D14 -0.00296 0.00004 0.00000 -0.00075 -0.00075 -0.00370 D15 0.08152 -0.00009 0.00000 -0.00138 -0.00138 0.08013 D16 -3.06246 -0.00003 0.00000 -0.00169 -0.00169 -3.06415 D17 -3.06412 -0.00002 0.00000 -0.00119 -0.00119 -3.06531 D18 0.07509 0.00004 0.00000 -0.00150 -0.00150 0.07359 D19 0.02631 0.00004 0.00000 -0.00120 -0.00120 0.02511 D20 3.13676 0.00009 0.00000 -0.00122 -0.00122 3.13553 D21 -3.11285 -0.00002 0.00000 -0.00089 -0.00089 -3.11374 D22 -0.00240 0.00003 0.00000 -0.00091 -0.00091 -0.00331 D23 -2.04769 0.00055 0.00000 0.01560 0.01562 -2.03207 D24 1.93398 -0.00028 0.00000 -0.00403 -0.00404 1.92994 D25 1.12451 0.00050 0.00000 0.01566 0.01567 1.14019 D26 -1.17700 -0.00034 0.00000 -0.00397 -0.00398 -1.18099 D27 -3.10174 0.00034 0.00000 0.00766 0.00768 -3.09406 D28 -0.98909 0.00047 0.00000 0.00885 0.00886 -0.98023 D29 1.09236 0.00040 0.00000 0.00804 0.00805 1.10041 D30 0.87555 -0.00045 0.00000 -0.01169 -0.01171 0.86385 D31 2.98820 -0.00032 0.00000 -0.01051 -0.01052 2.97768 D32 -1.21353 -0.00038 0.00000 -0.01132 -0.01133 -1.22486 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.036844 0.001800 NO RMS Displacement 0.010779 0.001200 NO Predicted change in Energy=-5.229641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416948 0.040475 -0.031620 2 6 0 -0.060342 0.511541 1.327900 3 6 0 1.108639 0.302719 1.960347 4 6 0 2.280363 -0.402412 1.440292 5 6 0 2.443484 -0.901687 0.201752 6 6 0 1.470139 -0.813442 -0.912943 7 1 0 1.095367 -1.788012 -1.239403 8 6 0 1.861025 0.083056 -2.069101 9 1 0 1.067619 0.128080 -2.823593 10 1 0 2.073381 1.101442 -1.726657 11 1 0 2.771167 -0.288555 -2.567709 12 1 0 3.391436 -1.399581 -0.027593 13 1 0 3.100246 -0.524692 2.146478 14 1 0 1.211557 0.690905 2.972564 15 1 0 -0.842255 1.056183 1.867417 16 6 0 -1.472158 -1.043147 -0.106841 17 1 0 -1.638781 -1.364839 -1.140972 18 1 0 -1.186121 -1.917456 0.487529 19 1 0 -2.436804 -0.683765 0.287345 20 1 0 -0.593320 0.854671 -0.740679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482351 0.000000 3 C 2.522720 1.345404 0.000000 4 C 3.104539 2.515321 1.463080 0.000000 5 C 3.020629 3.087809 2.514967 1.345312 0.000000 6 C 2.251000 3.019823 3.103593 2.522524 1.482475 7 H 2.662555 3.635196 3.822268 3.241122 2.163312 8 C 3.056518 3.926177 4.104971 3.567543 2.542784 9 H 3.163341 4.319054 4.787301 4.464626 3.479387 10 H 3.193829 3.772411 3.893929 3.511978 2.805043 11 H 4.087063 4.881943 4.859722 4.039546 2.855385 12 H 4.071556 4.171872 3.472879 2.093685 1.095040 13 H 4.175425 3.425371 2.164660 1.088972 2.086965 14 H 3.478536 2.086820 1.088974 2.164611 3.425111 15 H 2.195197 1.095035 2.093401 3.472848 4.171782 16 C 1.514385 2.543375 3.570032 4.109206 3.930329 17 H 2.167590 3.479597 4.466233 4.790499 4.322303 18 H 2.166711 2.805998 3.516289 3.901234 3.779879 19 H 2.169350 2.856411 4.042555 4.864166 4.885900 20 H 1.093978 2.163521 3.239884 3.820333 3.632512 6 7 8 9 10 6 C 0.000000 7 H 1.093992 0.000000 8 C 1.514332 2.185297 0.000000 9 H 2.167733 2.486329 1.095800 0.000000 10 H 2.166290 3.089155 1.095205 1.778274 0.000000 11 H 2.169431 2.611718 1.102299 1.772325 1.768154 12 H 2.195173 2.625128 2.950953 3.943537 3.298364 13 H 3.478604 4.132761 4.435779 5.409185 4.324343 14 H 4.174576 4.888681 5.119539 5.825197 4.795202 15 H 4.071003 4.636395 4.873487 5.149230 4.628213 16 C 3.059359 2.903395 4.028512 3.899100 4.449036 17 H 3.165663 2.768452 3.899547 3.519179 4.495077 18 H 3.199357 2.864304 4.452359 4.497453 4.963942 19 H 4.089219 4.003317 4.961067 4.755839 5.252137 20 H 2.658973 3.175557 2.895497 2.761373 2.853830 11 12 13 14 15 11 H 0.000000 12 H 2.841004 0.000000 13 H 4.731556 2.361527 0.000000 14 H 5.838352 4.257105 2.393165 0.000000 15 H 5.876690 5.248426 4.256800 2.360703 0.000000 16 C 4.962972 4.877281 5.123780 4.437567 2.949857 17 H 4.758320 5.152078 5.828512 5.410332 3.942868 18 H 5.258129 4.635469 4.802587 4.327563 3.296189 19 H 5.952351 5.880473 5.842996 4.733990 2.840182 20 H 3.995595 4.633403 4.886793 4.131897 2.627687 16 17 18 19 20 16 C 0.000000 17 H 1.095754 0.000000 18 H 1.095221 1.778286 0.000000 19 H 1.102307 1.772227 1.768128 0.000000 20 H 2.185365 2.485850 3.089433 2.611906 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2337514 1.9726939 1.2546779 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.1085732068 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.30D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000901 0.000044 0.001554 Rot= 1.000000 -0.000002 -0.000024 0.000013 Ang= -0.00 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 Symmetry not 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) = -311.976553691 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051985949 -0.023659835 -0.024227817 2 6 0.000039716 -0.000190242 -0.000030938 3 6 0.000024760 -0.000020600 -0.000035847 4 6 -0.000071439 0.000075574 0.000017288 5 6 -0.000147493 0.000121626 -0.000078669 6 6 -0.051790040 0.023597885 0.024281381 7 1 -0.000120483 -0.000025708 0.000032019 8 6 -0.000051506 0.000032991 0.000037206 9 1 0.000027273 -0.000000871 0.000027308 10 1 0.000013089 -0.000005893 -0.000036742 11 1 0.000021601 -0.000015739 -0.000010796 12 1 0.000010960 -0.000083250 0.000014365 13 1 0.000016878 0.000003302 -0.000000259 14 1 0.000001046 0.000010234 0.000010734 15 1 -0.000052404 0.000048668 -0.000011022 16 6 0.000088662 0.000033220 0.000020443 17 1 0.000005152 -0.000004181 0.000021960 18 1 -0.000009033 0.000023255 -0.000018696 19 1 -0.000025056 0.000016509 0.000016981 20 1 0.000032367 0.000043054 -0.000028897 ------------------------------------------------------------------- Cartesian Forces: Max 0.051985949 RMS 0.011312321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060604553 RMS 0.006774706 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.36D-05 DEPred=-5.23D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 7.0438D-01 1.5750D-01 Trust test= 1.03D+00 RLast= 5.25D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00388 0.00402 0.00912 0.01587 Eigenvalues --- 0.01950 0.02103 0.02573 0.02728 0.03641 Eigenvalues --- 0.04537 0.06816 0.06855 0.06979 0.06990 Eigenvalues --- 0.08786 0.12505 0.13089 0.14406 0.14691 Eigenvalues --- 0.15319 0.15602 0.15656 0.16010 0.16097 Eigenvalues --- 0.16216 0.16268 0.16544 0.18723 0.20098 Eigenvalues --- 0.21855 0.28329 0.29083 0.29594 0.31207 Eigenvalues --- 0.31603 0.33166 0.33408 0.34037 0.34042 Eigenvalues --- 0.34070 0.34236 0.34356 0.34483 0.34823 Eigenvalues --- 0.34999 0.35079 0.35120 0.36916 0.51707 Eigenvalues --- 0.54042 0.58745 1.255761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.49186824D-06 EMin= 2.35352421D-03 Quartic linear search produced a step of 0.03395. Iteration 1 RMS(Cart)= 0.00384511 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80124 0.00031 -0.00007 -0.00022 -0.00028 2.80095 R2 4.25377 -0.06060 0.00000 0.00000 0.00000 4.25377 R3 2.86177 -0.00009 -0.00009 -0.00034 -0.00043 2.86135 R4 2.06732 0.00005 -0.00003 0.00019 0.00016 2.06748 R5 2.54244 -0.00096 -0.00003 -0.00009 -0.00012 2.54232 R6 2.06932 0.00006 0.00002 0.00020 0.00022 2.06954 R7 2.76482 -0.00157 -0.00006 -0.00015 -0.00022 2.76460 R8 2.05786 0.00001 0.00001 0.00002 0.00002 2.05789 R9 2.54227 -0.00088 -0.00003 0.00004 0.00001 2.54228 R10 2.05786 0.00001 0.00000 0.00003 0.00004 2.05789 R11 2.80147 0.00030 -0.00006 -0.00045 -0.00051 2.80096 R12 2.06933 0.00004 0.00002 0.00015 0.00018 2.06950 R13 2.06734 0.00005 -0.00003 0.00021 0.00018 2.06752 R14 2.86167 -0.00000 -0.00010 -0.00007 -0.00016 2.86151 R15 2.07076 -0.00004 -0.00000 -0.00013 -0.00013 2.07063 R16 2.06964 -0.00001 -0.00000 -0.00003 -0.00003 2.06961 R17 2.08304 0.00003 0.00003 0.00005 0.00008 2.08312 R18 2.07067 -0.00002 -0.00000 -0.00005 -0.00006 2.07062 R19 2.06967 -0.00003 -0.00000 -0.00007 -0.00007 2.06959 R20 2.08306 0.00003 0.00003 0.00007 0.00010 2.08316 A1 2.02703 -0.00009 0.00022 -0.00044 -0.00022 2.02681 A2 1.97873 0.00002 0.00020 -0.00046 -0.00026 1.97847 A3 1.96928 0.00005 0.00019 0.00017 0.00035 1.96963 A4 2.20288 -0.00265 -0.00000 0.00037 0.00036 2.20324 A5 2.02433 0.00129 0.00005 -0.00061 -0.00056 2.02377 A6 2.05557 0.00136 -0.00005 0.00030 0.00026 2.05583 A7 2.21875 -0.00470 0.00002 -0.00030 -0.00028 2.21847 A8 2.05300 0.00235 -0.00000 0.00010 0.00010 2.05310 A9 2.01143 0.00235 -0.00002 0.00020 0.00018 2.01160 A10 2.21831 -0.00464 0.00001 0.00015 0.00015 2.21847 A11 2.01150 0.00233 -0.00002 0.00010 0.00008 2.01158 A12 2.05337 0.00231 0.00001 -0.00024 -0.00023 2.05314 A13 2.20252 -0.00259 -0.00002 0.00044 0.00042 2.20294 A14 2.05615 0.00130 -0.00003 -0.00016 -0.00019 2.05596 A15 2.02412 0.00130 0.00004 -0.00022 -0.00018 2.02395 A16 1.97825 0.00004 0.00017 0.00002 0.00019 1.97845 A17 2.02621 -0.00003 0.00020 0.00019 0.00038 2.02659 A18 1.96923 0.00001 0.00019 0.00012 0.00030 1.96953 A19 1.94240 -0.00001 0.00002 -0.00008 -0.00006 1.94234 A20 1.94101 0.00006 0.00001 0.00048 0.00049 1.94150 A21 1.93788 -0.00002 -0.00000 -0.00021 -0.00021 1.93767 A22 1.89386 -0.00002 0.00002 -0.00006 -0.00004 1.89381 A23 1.87573 0.00000 -0.00002 -0.00006 -0.00008 1.87565 A24 1.87006 -0.00002 -0.00003 -0.00009 -0.00011 1.86995 A25 1.94218 0.00001 0.00001 0.00017 0.00018 1.94236 A26 1.94152 0.00000 0.00002 0.00002 0.00004 1.94156 A27 1.93769 -0.00001 -0.00001 -0.00011 -0.00012 1.93758 A28 1.89391 -0.00001 0.00002 -0.00011 -0.00009 1.89382 A29 1.87563 0.00001 -0.00002 0.00005 0.00003 1.87566 A30 1.86999 0.00000 -0.00003 -0.00003 -0.00005 1.86994 D1 1.93414 0.00007 -0.00010 0.00549 0.00539 1.93953 D2 -1.17622 -0.00002 -0.00008 0.00321 0.00313 -1.17309 D3 -2.02643 0.00007 0.00063 0.00480 0.00542 -2.02101 D4 1.14639 -0.00002 0.00064 0.00252 0.00316 1.14955 D5 -3.09352 -0.00000 0.00031 -0.00028 0.00003 -3.09349 D6 -0.97942 -0.00000 0.00036 -0.00029 0.00007 -0.97935 D7 1.10135 -0.00001 0.00033 -0.00039 -0.00005 1.10130 D8 0.86276 0.00001 -0.00041 0.00069 0.00028 0.86303 D9 2.97686 0.00001 -0.00037 0.00068 0.00032 2.97717 D10 -1.22556 0.00000 -0.00039 0.00059 0.00020 -1.22536 D11 0.02410 -0.00008 -0.00000 -0.00203 -0.00203 0.02208 D12 -3.11356 -0.00013 -0.00001 -0.00149 -0.00150 -3.11506 D13 3.13396 0.00001 -0.00002 0.00028 0.00026 3.13422 D14 -0.00370 -0.00004 -0.00003 0.00082 0.00079 -0.00291 D15 0.08013 -0.00019 -0.00005 -0.00191 -0.00196 0.07817 D16 -3.06415 -0.00008 -0.00006 -0.00059 -0.00064 -3.06480 D17 -3.06531 -0.00014 -0.00004 -0.00244 -0.00248 -3.06779 D18 0.07359 -0.00003 -0.00005 -0.00111 -0.00116 0.07243 D19 0.02511 0.00002 -0.00004 0.00079 0.00075 0.02586 D20 3.13553 0.00012 -0.00004 0.00312 0.00308 3.13861 D21 -3.11374 -0.00009 -0.00003 -0.00056 -0.00059 -3.11433 D22 -0.00331 0.00001 -0.00003 0.00177 0.00173 -0.00158 D23 -2.03207 0.00013 0.00053 0.00360 0.00413 -2.02794 D24 1.92994 0.00009 -0.00014 0.00319 0.00306 1.93300 D25 1.14019 0.00003 0.00053 0.00131 0.00184 1.14202 D26 -1.18099 -0.00000 -0.00014 0.00091 0.00077 -1.18022 D27 -3.09406 0.00002 0.00026 0.00135 0.00161 -3.09245 D28 -0.98023 0.00003 0.00030 0.00155 0.00186 -0.97837 D29 1.10041 0.00003 0.00027 0.00162 0.00190 1.10231 D30 0.86385 -0.00003 -0.00040 0.00099 0.00060 0.86444 D31 2.97768 -0.00002 -0.00036 0.00120 0.00084 2.97852 D32 -1.22486 -0.00001 -0.00038 0.00127 0.00088 -1.22398 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.011100 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-8.258140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416155 0.040490 -0.030462 2 6 0 -0.060964 0.508255 1.330404 3 6 0 1.108635 0.301659 1.962304 4 6 0 2.281837 -0.399637 1.440724 5 6 0 2.445064 -0.898529 0.202038 6 6 0 1.470993 -0.813185 -0.911888 7 1 0 1.095429 -1.788551 -1.235364 8 6 0 1.860071 0.080737 -2.070535 9 1 0 1.065178 0.124735 -2.823420 10 1 0 2.074105 1.099732 -1.731006 11 1 0 2.768845 -0.292783 -2.570305 12 1 0 3.393372 -1.395932 -0.027353 13 1 0 3.102642 -0.520378 2.146131 14 1 0 1.210643 0.688215 2.975251 15 1 0 -0.844381 1.050309 1.870582 16 6 0 -1.472715 -1.041254 -0.109125 17 1 0 -1.638509 -1.360926 -1.143983 18 1 0 -1.188877 -1.917049 0.484037 19 1 0 -2.437344 -0.681049 0.284493 20 1 0 -0.590171 0.856623 -0.738008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482201 0.000000 3 C 2.522758 1.345340 0.000000 4 C 3.104394 2.514986 1.462964 0.000000 5 C 3.020330 3.087463 2.514961 1.345317 0.000000 6 C 2.251000 3.020094 3.104055 2.522552 1.482204 7 H 2.661215 3.632592 3.820239 3.240075 2.163280 8 C 3.056915 3.929318 4.108194 3.568976 2.542787 9 H 3.162604 4.320826 4.789190 4.465215 3.479159 10 H 3.196129 3.778967 3.899948 3.514418 2.804874 11 H 4.087310 4.885183 4.863558 4.041899 2.856160 12 H 4.071341 4.171555 3.472833 2.093648 1.095134 13 H 4.175412 3.425186 2.164625 1.088990 2.086841 14 H 3.478553 2.086838 1.088987 2.164637 3.425239 15 H 2.194784 1.095152 2.093600 3.472803 4.171625 16 C 1.514159 2.542885 3.571778 4.112221 3.932707 17 H 2.167498 3.479235 4.467662 4.793109 4.324484 18 H 2.166511 2.805463 3.519446 3.906871 3.784500 19 H 2.169106 2.855794 4.044098 4.866902 4.887945 20 H 1.094064 2.163273 3.238150 3.817525 3.630000 6 7 8 9 10 6 C 0.000000 7 H 1.094086 0.000000 8 C 1.514246 2.185504 0.000000 9 H 2.167564 2.486664 1.095731 0.000000 10 H 2.166552 3.089603 1.095190 1.778179 0.000000 11 H 2.169236 2.611458 1.102342 1.772250 1.768102 12 H 2.194889 2.625639 2.950619 3.943463 3.297156 13 H 3.478433 4.131788 4.436845 5.409609 4.326065 14 H 4.175144 4.886402 5.123548 5.827800 4.802475 15 H 4.071327 4.633453 4.877145 5.151384 4.635886 16 C 3.059715 2.902107 4.026593 3.894589 4.449073 17 H 3.165895 2.768688 3.895761 3.512496 4.492542 18 H 3.200317 2.861976 4.451188 4.493208 4.965323 19 H 4.089485 4.002126 4.959260 4.751429 5.252294 20 H 2.658363 3.175777 2.895050 2.761301 2.853684 11 12 13 14 15 11 H 0.000000 12 H 2.841403 0.000000 13 H 4.733708 2.361176 0.000000 14 H 5.843247 4.257183 2.393282 0.000000 15 H 5.880542 5.248314 4.256992 2.361044 0.000000 16 C 4.960690 4.879681 5.127513 4.439014 2.947657 17 H 4.753956 5.154408 5.831800 5.411537 3.941103 18 H 5.256502 4.640053 4.809406 4.330271 3.293387 19 H 5.950213 5.882649 5.846620 4.735279 2.837395 20 H 3.995177 4.631161 4.883776 4.130325 2.628095 16 17 18 19 20 16 C 0.000000 17 H 1.095722 0.000000 18 H 1.095181 1.778171 0.000000 19 H 1.102358 1.772262 1.768102 0.000000 20 H 2.185478 2.486233 3.089515 2.611894 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2331203 1.9737488 1.2533449 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.0961263438 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.30D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000278 -0.000119 0.000628 Rot= 1.000000 -0.000022 -0.000008 -0.000110 Ang= -0.01 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) = -311.976554498 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052048807 -0.023534231 -0.024297173 2 6 -0.000035008 0.000019909 -0.000006082 3 6 0.000021177 0.000007827 -0.000013852 4 6 -0.000002365 0.000019534 0.000017516 5 6 -0.000009437 -0.000023383 0.000009548 6 6 -0.051998589 0.023526082 0.024279112 7 1 -0.000004203 0.000009733 -0.000007753 8 6 -0.000015162 0.000002202 0.000002647 9 1 -0.000001871 0.000000903 -0.000009947 10 1 -0.000001886 -0.000004615 0.000002456 11 1 0.000004846 -0.000003621 -0.000001704 12 1 0.000001512 -0.000000742 0.000011780 13 1 -0.000000532 0.000001655 0.000002716 14 1 0.000000444 0.000001880 -0.000000886 15 1 0.000000864 -0.000016923 0.000012342 16 6 0.000008492 0.000001388 -0.000005799 17 1 -0.000005364 -0.000005174 -0.000001339 18 1 -0.000000707 -0.000002958 -0.000000469 19 1 -0.000006649 -0.000000158 0.000001443 20 1 -0.000004370 0.000000693 0.000005445 ------------------------------------------------------------------- Cartesian Forces: Max 0.052048807 RMS 0.011328505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060555589 RMS 0.006768994 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.07D-07 DEPred=-8.26D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.25D-02 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00250 0.00387 0.00405 0.00877 0.01582 Eigenvalues --- 0.01993 0.02104 0.02578 0.02803 0.03629 Eigenvalues --- 0.04418 0.06799 0.06841 0.06981 0.06990 Eigenvalues --- 0.08486 0.12492 0.13059 0.14378 0.14758 Eigenvalues --- 0.15321 0.15598 0.15664 0.16010 0.16105 Eigenvalues --- 0.16228 0.16335 0.16533 0.18707 0.20082 Eigenvalues --- 0.21872 0.28326 0.29124 0.29646 0.31428 Eigenvalues --- 0.31868 0.33168 0.33408 0.34001 0.34037 Eigenvalues --- 0.34066 0.34236 0.34375 0.34501 0.34851 Eigenvalues --- 0.35002 0.35079 0.35128 0.36870 0.51720 Eigenvalues --- 0.53933 0.58851 1.252951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.84356754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03984 -0.03984 Iteration 1 RMS(Cart)= 0.00032793 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80095 0.00041 -0.00001 0.00000 -0.00001 2.80095 R2 4.25377 -0.06056 0.00000 0.00000 -0.00000 4.25377 R3 2.86135 0.00001 -0.00002 0.00002 0.00000 2.86135 R4 2.06748 -0.00000 0.00001 -0.00001 -0.00000 2.06748 R5 2.54232 -0.00089 -0.00000 0.00002 0.00001 2.54234 R6 2.06954 -0.00000 0.00001 -0.00000 0.00000 2.06954 R7 2.76460 -0.00149 -0.00001 -0.00004 -0.00004 2.76456 R8 2.05789 -0.00000 0.00000 -0.00001 -0.00000 2.05788 R9 2.54228 -0.00088 0.00000 0.00003 0.00003 2.54231 R10 2.05789 0.00000 0.00000 0.00000 0.00000 2.05790 R11 2.80096 0.00044 -0.00002 0.00004 0.00002 2.80098 R12 2.06950 -0.00000 0.00001 0.00000 0.00001 2.06951 R13 2.06752 -0.00000 0.00001 -0.00003 -0.00002 2.06750 R14 2.86151 -0.00000 -0.00001 -0.00001 -0.00001 2.86150 R15 2.07063 0.00001 -0.00001 0.00002 0.00002 2.07065 R16 2.06961 -0.00000 -0.00000 -0.00001 -0.00001 2.06960 R17 2.08312 0.00001 0.00000 0.00002 0.00002 2.08315 R18 2.07062 0.00000 -0.00000 0.00001 0.00000 2.07062 R19 2.06959 0.00000 -0.00000 0.00001 0.00001 2.06960 R20 2.08316 0.00001 0.00000 0.00002 0.00003 2.08318 A1 2.02681 0.00000 -0.00001 -0.00003 -0.00004 2.02677 A2 1.97847 -0.00001 -0.00001 -0.00004 -0.00005 1.97841 A3 1.96963 -0.00000 0.00001 0.00001 0.00003 1.96966 A4 2.20324 -0.00267 0.00001 -0.00006 -0.00004 2.20320 A5 2.02377 0.00135 -0.00002 0.00010 0.00007 2.02385 A6 2.05583 0.00132 0.00001 -0.00005 -0.00004 2.05579 A7 2.21847 -0.00465 -0.00001 -0.00003 -0.00004 2.21843 A8 2.05310 0.00233 0.00000 0.00002 0.00002 2.05312 A9 2.01160 0.00232 0.00001 0.00001 0.00002 2.01162 A10 2.21847 -0.00464 0.00001 0.00002 0.00003 2.21850 A11 2.01158 0.00232 0.00000 0.00001 0.00001 2.01159 A12 2.05314 0.00232 -0.00001 -0.00003 -0.00004 2.05310 A13 2.20294 -0.00263 0.00002 0.00002 0.00004 2.20299 A14 2.05596 0.00130 -0.00001 -0.00013 -0.00014 2.05582 A15 2.02395 0.00133 -0.00001 0.00010 0.00009 2.02404 A16 1.97845 0.00000 0.00001 0.00018 0.00018 1.97863 A17 2.02659 0.00002 0.00002 0.00006 0.00007 2.02667 A18 1.96953 -0.00001 0.00001 -0.00004 -0.00003 1.96951 A19 1.94234 0.00001 -0.00000 0.00006 0.00006 1.94240 A20 1.94150 -0.00001 0.00002 -0.00004 -0.00002 1.94147 A21 1.93767 -0.00000 -0.00001 -0.00001 -0.00002 1.93765 A22 1.89381 -0.00000 -0.00000 0.00002 0.00001 1.89383 A23 1.87565 -0.00000 -0.00000 -0.00002 -0.00002 1.87563 A24 1.86995 0.00000 -0.00000 -0.00000 -0.00001 1.86994 A25 1.94236 0.00001 0.00001 0.00009 0.00009 1.94246 A26 1.94156 0.00000 0.00000 0.00001 0.00001 1.94157 A27 1.93758 -0.00000 -0.00000 -0.00001 -0.00001 1.93756 A28 1.89382 -0.00000 -0.00000 -0.00002 -0.00002 1.89380 A29 1.87566 -0.00000 0.00000 -0.00004 -0.00004 1.87561 A30 1.86994 -0.00000 -0.00000 -0.00003 -0.00004 1.86990 D1 1.93953 0.00005 0.00021 0.00029 0.00050 1.94003 D2 -1.17309 -0.00004 0.00012 0.00063 0.00075 -1.17234 D3 -2.02101 0.00004 0.00022 0.00022 0.00044 -2.02057 D4 1.14955 -0.00005 0.00013 0.00057 0.00069 1.15025 D5 -3.09349 -0.00000 0.00000 -0.00044 -0.00044 -3.09394 D6 -0.97935 -0.00000 0.00000 -0.00040 -0.00040 -0.97975 D7 1.10130 -0.00000 -0.00000 -0.00044 -0.00044 1.10086 D8 0.86303 0.00000 0.00001 -0.00035 -0.00034 0.86269 D9 2.97717 0.00000 0.00001 -0.00031 -0.00030 2.97687 D10 -1.22536 0.00000 0.00001 -0.00035 -0.00034 -1.22570 D11 0.02208 -0.00013 -0.00008 -0.00049 -0.00057 0.02151 D12 -3.11506 -0.00020 -0.00006 0.00002 -0.00003 -3.11509 D13 3.13422 -0.00004 0.00001 -0.00083 -0.00082 3.13340 D14 -0.00291 -0.00011 0.00003 -0.00032 -0.00029 -0.00320 D15 0.07817 -0.00028 -0.00008 0.00004 -0.00004 0.07814 D16 -3.06480 -0.00019 -0.00003 0.00048 0.00046 -3.06434 D17 -3.06779 -0.00021 -0.00010 -0.00046 -0.00056 -3.06835 D18 0.07243 -0.00012 -0.00005 -0.00002 -0.00007 0.07236 D19 0.02586 -0.00011 0.00003 0.00069 0.00072 0.02658 D20 3.13861 -0.00002 0.00012 0.00042 0.00054 3.13915 D21 -3.11433 -0.00020 -0.00002 0.00024 0.00022 -3.11411 D22 -0.00158 -0.00010 0.00007 -0.00003 0.00004 -0.00154 D23 -2.02794 0.00004 0.00016 -0.00079 -0.00063 -2.02857 D24 1.93300 0.00004 0.00012 -0.00098 -0.00085 1.93215 D25 1.14202 -0.00005 0.00007 -0.00052 -0.00044 1.14158 D26 -1.18022 -0.00005 0.00003 -0.00070 -0.00067 -1.18089 D27 -3.09245 0.00000 0.00006 -0.00010 -0.00003 -3.09248 D28 -0.97837 0.00001 0.00007 -0.00007 0.00001 -0.97837 D29 1.10231 0.00000 0.00008 -0.00011 -0.00003 1.10228 D30 0.86444 -0.00001 0.00002 -0.00038 -0.00036 0.86409 D31 2.97852 -0.00000 0.00003 -0.00035 -0.00032 2.97820 D32 -1.22398 -0.00001 0.00004 -0.00039 -0.00036 -1.22434 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-4.650370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4822 -DE/DX = 0.0004 ! ! R2 R(1,6) 2.251 -DE/DX = -0.0606 ! ! R3 R(1,16) 1.5142 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3453 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0952 -DE/DX = 0.0 ! ! R7 R(3,4) 1.463 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.089 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3453 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.089 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4822 -DE/DX = 0.0004 ! ! R12 R(5,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5142 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0957 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(8,11) 1.1023 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0957 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,16) 116.1279 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.3577 -DE/DX = 0.0 ! ! A3 A(16,1,20) 112.8517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.2362 -DE/DX = -0.0027 ! ! A5 A(1,2,15) 115.9537 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 117.7903 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 127.1091 -DE/DX = -0.0046 ! ! A8 A(2,3,14) 117.6341 -DE/DX = 0.0023 ! ! A9 A(4,3,14) 115.2563 -DE/DX = 0.0023 ! ! A10 A(3,4,5) 127.1087 -DE/DX = -0.0046 ! ! A11 A(3,4,13) 115.2552 -DE/DX = 0.0023 ! ! A12 A(5,4,13) 117.6361 -DE/DX = 0.0023 ! ! A13 A(4,5,6) 126.2193 -DE/DX = -0.0026 ! ! A14 A(4,5,12) 117.798 -DE/DX = 0.0013 ! ! A15 A(6,5,12) 115.9637 -DE/DX = 0.0013 ! ! A16 A(5,6,7) 113.3567 -DE/DX = 0.0 ! ! A17 A(5,6,8) 116.1153 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.846 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.2879 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.2396 -DE/DX = 0.0 ! ! A21 A(6,8,11) 111.0202 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.5076 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.4667 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.14 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2893 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.243 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.0149 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.5081 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4672 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.1395 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 111.1268 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -67.2131 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -115.7954 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 65.8646 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -177.2442 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -56.1128 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 63.0998 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 49.4481 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 170.5795 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -70.2079 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 1.2649 -DE/DX = -0.0001 ! ! D12 D(1,2,3,14) -178.4796 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 179.5776 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -0.1668 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 4.479 -DE/DX = -0.0003 ! ! D16 D(2,3,4,13) -175.5999 -DE/DX = -0.0002 ! ! D17 D(14,3,4,5) -175.7713 -DE/DX = -0.0002 ! ! D18 D(14,3,4,13) 4.1498 -DE/DX = -0.0001 ! ! D19 D(3,4,5,6) 1.4817 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.8292 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -178.4378 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.0902 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) -116.1926 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 110.7527 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 65.4332 -DE/DX = 0.0 ! ! D26 D(12,5,6,8) -67.6214 -DE/DX = -0.0001 ! ! D27 D(5,6,8,9) -177.1842 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -56.0567 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 63.1578 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 49.529 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 170.6565 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -70.1291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02255676 RMS(Int)= 0.00161714 Iteration 2 RMS(Cart)= 0.00010702 RMS(Int)= 0.00161620 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00161620 Iteration 1 RMS(Cart)= 0.00054118 RMS(Int)= 0.00003875 Iteration 2 RMS(Cart)= 0.00001298 RMS(Int)= 0.00003921 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440069 0.045448 -0.022991 2 6 0 -0.070880 0.504809 1.336648 3 6 0 1.104441 0.298080 1.959426 4 6 0 2.281596 -0.396736 1.434725 5 6 0 2.455241 -0.895241 0.196470 6 6 0 1.491307 -0.819453 -0.926502 7 1 0 1.126553 -1.798203 -1.252083 8 6 0 1.883906 0.076005 -2.082764 9 1 0 1.095846 0.112397 -2.843212 10 1 0 2.086337 1.097195 -1.742730 11 1 0 2.800420 -0.290713 -2.573380 12 1 0 3.408853 -1.386021 -0.025091 13 1 0 3.101374 -0.513549 2.141989 14 1 0 1.209003 0.681104 2.973452 15 1 0 -0.850505 1.042002 1.887076 16 6 0 -1.496745 -1.036499 -0.097206 17 1 0 -1.673697 -1.349575 -1.132235 18 1 0 -1.205930 -1.915950 0.487107 19 1 0 -2.457253 -0.679537 0.309276 20 1 0 -0.622100 0.865919 -0.723463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481867 0.000000 3 C 2.525730 1.346094 0.000000 4 C 3.118961 2.521219 1.464163 0.000000 5 C 3.052192 3.105066 2.521248 1.346081 0.000000 6 C 2.301000 3.052204 3.118835 2.525597 1.481884 7 H 2.713672 3.665957 3.835190 3.243019 2.163113 8 C 3.105553 3.962000 4.122643 3.571326 2.542568 9 H 3.212034 4.357346 4.806234 4.468328 3.478930 10 H 3.232090 3.806190 3.912629 3.516557 2.804708 11 H 4.137422 4.915846 4.875383 4.042935 2.855989 12 H 4.106495 4.187853 3.476322 2.092953 1.095139 13 H 4.188249 3.427655 2.163287 1.088992 2.085239 14 H 3.478817 2.085260 1.088985 2.163302 3.427769 15 H 2.193156 1.095154 2.092957 3.476298 4.187961 16 C 1.514160 2.542570 3.574494 4.126981 3.965400 17 H 2.167568 3.478958 4.471151 4.810564 4.361194 18 H 2.166523 2.805376 3.522424 3.920309 3.811888 19 H 2.169110 2.855336 4.045293 4.878863 4.918522 20 H 1.094062 2.162938 3.240568 3.831909 3.663058 6 7 8 9 10 6 C 0.000000 7 H 1.094075 0.000000 8 C 1.514239 2.185469 0.000000 9 H 2.167604 2.486569 1.095739 0.000000 10 H 2.166524 3.089539 1.095184 1.778190 0.000000 11 H 2.169228 2.611549 1.102354 1.772253 1.768101 12 H 2.193290 2.623795 2.949068 3.941708 3.296315 13 H 3.478725 4.131583 4.436028 5.409822 4.326181 14 H 4.188199 4.899888 5.136824 5.845495 4.815103 15 H 4.106741 4.672242 4.916278 5.198853 4.669430 16 C 3.108585 2.965742 4.075403 3.947409 4.483177 17 H 3.215682 2.838491 3.948713 3.568637 4.527389 18 H 3.236616 2.911893 4.485444 4.528066 4.989011 19 H 4.139789 4.066069 5.013818 4.815584 5.292610 20 H 2.710756 3.230290 2.958333 2.830630 2.903106 11 12 13 14 15 11 H 0.000000 12 H 2.839660 0.000000 13 H 4.730215 2.356265 0.000000 14 H 5.851870 4.254832 2.387382 0.000000 15 H 5.916169 5.262491 4.254652 2.356276 0.000000 16 C 5.015303 4.918563 5.141028 4.438488 2.945364 17 H 4.818280 5.201866 5.849853 5.412050 3.938722 18 H 5.297057 4.673263 4.822678 4.331109 3.291766 19 H 6.008662 5.917949 5.855316 4.731872 2.834570 20 H 4.058773 4.669854 4.896734 4.129682 2.626421 16 17 18 19 20 16 C 0.000000 17 H 1.095725 0.000000 18 H 1.095184 1.778160 0.000000 19 H 1.102373 1.772249 1.768092 0.000000 20 H 2.185497 2.486236 3.089520 2.612044 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2381572 1.9335624 1.2369978 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.8854071365 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001142 -0.000062 -0.002585 Rot= 1.000000 0.000072 0.000013 0.000096 Ang= 0.01 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) = -311.970710939 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049422327 -0.022509533 -0.022837957 2 6 0.001023196 -0.000526082 -0.000353927 3 6 0.000006789 -0.000186842 -0.000549823 4 6 -0.000458741 0.000072925 -0.000326539 5 6 -0.000936726 0.000546468 0.000546540 6 6 -0.049233147 0.022567384 0.023167148 7 1 -0.000869234 0.000290717 0.000375442 8 6 -0.001035387 0.000344398 0.000539269 9 1 0.000067629 0.000003034 -0.000004261 10 1 0.000059363 -0.000027059 -0.000062161 11 1 0.000134021 -0.000166157 0.000031123 12 1 0.000178925 -0.000088612 -0.000001240 13 1 0.000001248 0.000022451 0.000077840 14 1 0.000063037 0.000003134 0.000046152 15 1 -0.000119879 0.000083303 0.000136296 16 6 0.001041513 -0.000319311 -0.000472956 17 1 -0.000037759 0.000003546 0.000053888 18 1 -0.000086242 0.000019535 0.000009148 19 1 -0.000074559 0.000179436 0.000087153 20 1 0.000853626 -0.000312733 -0.000461134 ------------------------------------------------------------------- Cartesian Forces: Max 0.049422327 RMS 0.010762147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060114821 RMS 0.006725141 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00387 0.00405 0.00877 0.01582 Eigenvalues --- 0.01992 0.02104 0.02578 0.02803 0.03629 Eigenvalues --- 0.04418 0.06799 0.06840 0.06981 0.06990 Eigenvalues --- 0.08486 0.12492 0.13060 0.14378 0.14758 Eigenvalues --- 0.15321 0.15598 0.15664 0.16010 0.16105 Eigenvalues --- 0.16228 0.16335 0.16533 0.18707 0.20081 Eigenvalues --- 0.21872 0.28326 0.29124 0.29646 0.31426 Eigenvalues --- 0.31867 0.33168 0.33408 0.34001 0.34037 Eigenvalues --- 0.34066 0.34236 0.34375 0.34501 0.34851 Eigenvalues --- 0.35002 0.35079 0.35128 0.36869 0.51720 Eigenvalues --- 0.53931 0.58848 1.252951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.49062083D-05 EMin= 2.49722714D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965509 RMS(Int)= 0.00005605 Iteration 2 RMS(Cart)= 0.00006266 RMS(Int)= 0.00002353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002353 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80032 -0.00004 0.00000 -0.00222 -0.00222 2.79810 R2 4.34826 -0.06011 0.00000 0.00000 0.00000 4.34826 R3 2.86135 -0.00049 0.00000 -0.00292 -0.00292 2.85843 R4 2.06748 -0.00008 0.00000 -0.00068 -0.00068 2.06680 R5 2.54375 -0.00138 0.00000 -0.00082 -0.00082 2.54293 R6 2.06954 0.00019 0.00000 0.00088 0.00088 2.07042 R7 2.76687 -0.00204 0.00000 -0.00228 -0.00228 2.76458 R8 2.05788 0.00005 0.00000 0.00016 0.00016 2.05804 R9 2.54372 -0.00138 0.00000 -0.00075 -0.00075 2.54298 R10 2.05790 0.00005 0.00000 0.00018 0.00018 2.05808 R11 2.80035 -0.00004 0.00000 -0.00219 -0.00219 2.79817 R12 2.06951 0.00020 0.00000 0.00087 0.00087 2.07038 R13 2.06750 -0.00008 0.00000 -0.00069 -0.00069 2.06681 R14 2.86150 -0.00049 0.00000 -0.00283 -0.00283 2.85867 R15 2.07065 -0.00005 0.00000 -0.00015 -0.00015 2.07049 R16 2.06960 -0.00003 0.00000 -0.00010 -0.00010 2.06950 R17 2.08315 0.00015 0.00000 0.00092 0.00092 2.08406 R18 2.07062 -0.00005 0.00000 -0.00018 -0.00018 2.07044 R19 2.06960 -0.00003 0.00000 -0.00007 -0.00007 2.06953 R20 2.08318 0.00016 0.00000 0.00094 0.00094 2.08412 A1 2.02677 0.00062 0.00000 0.00552 0.00545 2.03222 A2 1.97841 -0.00000 0.00000 0.00498 0.00489 1.98330 A3 1.96966 0.00008 0.00000 0.00560 0.00552 1.97518 A4 2.20734 -0.00269 0.00000 -0.00004 -0.00004 2.20730 A5 2.02177 0.00138 0.00000 0.00129 0.00129 2.02307 A6 2.05372 0.00130 0.00000 -0.00125 -0.00125 2.05247 A7 2.22567 -0.00449 0.00000 0.00012 0.00012 2.22579 A8 2.04950 0.00231 0.00000 0.00012 0.00012 2.04962 A9 2.00800 0.00218 0.00000 -0.00026 -0.00026 2.00775 A10 2.22574 -0.00450 0.00000 0.00040 0.00040 2.22614 A11 2.00797 0.00219 0.00000 -0.00034 -0.00034 2.00763 A12 2.04948 0.00232 0.00000 -0.00006 -0.00006 2.04941 A13 2.20712 -0.00269 0.00000 0.00011 0.00011 2.20723 A14 2.05375 0.00131 0.00000 -0.00157 -0.00157 2.05219 A15 2.02197 0.00138 0.00000 0.00149 0.00149 2.02346 A16 1.97863 -0.00002 0.00000 0.00563 0.00554 1.98417 A17 2.02667 0.00065 0.00000 0.00581 0.00573 2.03240 A18 1.96951 0.00008 0.00000 0.00533 0.00524 1.97475 A19 1.94240 0.00010 0.00000 0.00069 0.00069 1.94308 A20 1.94147 0.00013 0.00000 0.00067 0.00067 1.94214 A21 1.93765 -0.00028 0.00000 -0.00039 -0.00039 1.93726 A22 1.89383 -0.00003 0.00000 0.00051 0.00051 1.89434 A23 1.87563 0.00005 0.00000 -0.00067 -0.00067 1.87496 A24 1.86994 0.00003 0.00000 -0.00090 -0.00090 1.86904 A25 1.94246 0.00009 0.00000 0.00081 0.00081 1.94327 A26 1.94157 0.00013 0.00000 0.00074 0.00074 1.94231 A27 1.93756 -0.00027 0.00000 -0.00040 -0.00040 1.93717 A28 1.89380 -0.00002 0.00000 0.00039 0.00039 1.89419 A29 1.87561 0.00005 0.00000 -0.00070 -0.00070 1.87492 A30 1.86990 0.00002 0.00000 -0.00095 -0.00095 1.86895 D1 1.93996 -0.00024 0.00000 0.00062 0.00060 1.94056 D2 -1.17227 -0.00028 0.00000 0.00037 0.00035 -1.17191 D3 -2.02064 0.00052 0.00000 0.02033 0.02034 -2.00030 D4 1.15032 0.00048 0.00000 0.02008 0.02009 1.17041 D5 -3.09394 0.00031 0.00000 0.00659 0.00660 -3.08733 D6 -0.97975 0.00043 0.00000 0.00816 0.00818 -0.97157 D7 1.10086 0.00037 0.00000 0.00719 0.00721 1.10806 D8 0.86269 -0.00041 0.00000 -0.01274 -0.01276 0.84993 D9 2.97687 -0.00029 0.00000 -0.01117 -0.01118 2.96569 D10 -1.22570 -0.00035 0.00000 -0.01214 -0.01215 -1.23786 D11 0.02169 0.00005 0.00000 -0.00395 -0.00395 0.01773 D12 -3.11479 -0.00000 0.00000 -0.00120 -0.00120 -3.11599 D13 3.13343 0.00010 0.00000 -0.00366 -0.00366 3.12977 D14 -0.00304 0.00004 0.00000 -0.00091 -0.00091 -0.00396 D15 0.07856 -0.00007 0.00000 -0.00042 -0.00042 0.07814 D16 -3.06404 -0.00001 0.00000 0.00219 0.00219 -3.06185 D17 -3.06805 -0.00001 0.00000 -0.00311 -0.00311 -3.07116 D18 0.07254 0.00005 0.00000 -0.00051 -0.00051 0.07203 D19 0.02677 0.00005 0.00000 0.00252 0.00252 0.02929 D20 3.13919 0.00009 0.00000 0.00382 0.00382 -3.14018 D21 -3.11380 -0.00001 0.00000 -0.00013 -0.00013 -3.11394 D22 -0.00138 0.00003 0.00000 0.00117 0.00116 -0.00022 D23 -2.02864 0.00050 0.00000 0.01242 0.01244 -2.01620 D24 1.93207 -0.00027 0.00000 -0.00788 -0.00790 1.92417 D25 1.14166 0.00046 0.00000 0.01119 0.01120 1.15286 D26 -1.18081 -0.00032 0.00000 -0.00912 -0.00913 -1.18995 D27 -3.09248 0.00031 0.00000 0.00845 0.00846 -3.08402 D28 -0.97837 0.00043 0.00000 0.01004 0.01006 -0.96831 D29 1.10228 0.00037 0.00000 0.00910 0.00911 1.11139 D30 0.86409 -0.00041 0.00000 -0.01189 -0.01190 0.85219 D31 2.97820 -0.00029 0.00000 -0.01029 -0.01031 2.96789 D32 -1.22434 -0.00035 0.00000 -0.01124 -0.01125 -1.23559 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.035603 0.001800 NO RMS Displacement 0.009636 0.001200 NO Predicted change in Energy=-4.759695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437548 0.046497 -0.020927 2 6 0 -0.069085 0.504621 1.338045 3 6 0 1.106699 0.300008 1.959710 4 6 0 2.282793 -0.394597 1.435723 5 6 0 2.455748 -0.896086 0.199008 6 6 0 1.492826 -0.821721 -0.923400 7 1 0 1.114101 -1.796822 -1.242689 8 6 0 1.874128 0.075782 -2.079898 9 1 0 1.079789 0.113817 -2.833585 10 1 0 2.080561 1.096099 -1.739821 11 1 0 2.786549 -0.290013 -2.579832 12 1 0 3.409137 -1.389697 -0.019473 13 1 0 3.102437 -0.511053 2.143351 14 1 0 1.211408 0.682935 2.973846 15 1 0 -0.849115 1.039768 1.890813 16 6 0 -1.490565 -1.036199 -0.104206 17 1 0 -1.659054 -1.349676 -1.140422 18 1 0 -1.204418 -1.915120 0.483137 19 1 0 -2.455433 -0.680392 0.294237 20 1 0 -0.603260 0.863330 -0.729103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480692 0.000000 3 C 2.524260 1.345660 0.000000 4 C 3.117154 2.519814 1.462955 0.000000 5 C 3.050900 3.103895 2.520049 1.345685 0.000000 6 C 2.301000 3.051701 3.117642 2.524271 1.480725 7 H 2.701507 3.654690 3.827808 3.241291 2.165602 8 C 3.095814 3.955036 4.117968 3.570413 2.544841 9 H 3.196544 4.344553 4.796986 4.464605 3.479912 10 H 3.224459 3.800537 3.907519 3.513852 2.805107 11 H 4.129896 4.912825 4.876215 4.048381 2.863338 12 H 4.106049 4.186803 3.474693 2.092001 1.095599 13 H 4.186461 3.426173 2.162063 1.089090 2.084929 14 H 3.477467 2.085019 1.089068 2.162120 3.426575 15 H 2.193337 1.095620 2.092176 3.474674 4.187105 16 C 1.512617 2.544567 3.576448 4.125683 3.960424 17 H 2.166712 3.479830 4.470085 4.804878 4.351024 18 H 2.165666 2.806242 3.525382 3.921741 3.809983 19 H 2.167845 2.861546 4.052625 4.882156 4.916837 20 H 1.093704 2.164974 3.235893 3.820753 3.648898 6 7 8 9 10 6 C 0.000000 7 H 1.093710 0.000000 8 C 1.512742 2.187511 0.000000 9 H 2.166711 2.486497 1.095658 0.000000 10 H 2.165643 3.090336 1.095131 1.778410 0.000000 11 H 2.167995 2.618302 1.102839 1.772146 1.767865 12 H 2.193611 2.632337 2.957910 3.950398 3.302105 13 H 3.477402 4.131822 4.437223 5.408463 4.325067 14 H 4.187089 4.892631 5.133046 5.836735 4.810903 15 H 4.107264 4.660397 4.910384 5.186328 4.665585 16 C 3.101242 2.942614 4.057218 3.921577 4.469326 17 H 3.203151 2.810834 3.924018 3.536930 4.508416 18 H 3.232490 2.892750 4.473286 4.509416 4.979967 19 H 4.134169 4.043529 4.995339 4.786630 5.279067 20 H 2.696427 3.207726 2.929562 2.797011 2.877261 11 12 13 14 15 11 H 0.000000 12 H 2.855234 0.000000 13 H 4.738893 2.354546 0.000000 14 H 5.854147 4.252737 2.385648 0.000000 15 H 5.913801 5.261578 4.252480 2.355004 0.000000 16 C 4.997922 4.913168 5.140327 4.441901 2.949779 17 H 4.791469 5.190827 5.844506 5.412787 3.943834 18 H 5.286830 4.670500 4.824595 4.334713 3.292287 19 H 5.990914 5.915632 5.859848 4.741802 2.843987 20 H 4.030659 4.656075 4.885909 4.127638 2.637335 16 17 18 19 20 16 C 0.000000 17 H 1.095628 0.000000 18 H 1.095150 1.778303 0.000000 19 H 1.102871 1.772119 1.767844 0.000000 20 H 2.187696 2.486217 3.090420 2.619321 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2345186 1.9432190 1.2397832 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1258357255 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.33D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000872 0.000011 0.001024 Rot= 1.000000 0.000070 -0.000036 -0.000078 Ang= 0.01 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 Symmetry not 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) = -311.970760085 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050744198 -0.022852096 -0.023761670 2 6 0.000028327 0.000008244 0.000063727 3 6 -0.000023183 0.000022061 -0.000021349 4 6 0.000032579 -0.000016523 -0.000051938 5 6 0.000065204 -0.000026701 0.000078604 6 6 -0.050836943 0.022888307 0.023762477 7 1 0.000015548 -0.000018980 0.000019887 8 6 -0.000001081 0.000035154 -0.000018244 9 1 -0.000007513 -0.000003492 0.000011011 10 1 0.000006243 0.000012730 -0.000000144 11 1 -0.000022037 0.000004230 0.000011971 12 1 -0.000036201 -0.000013350 -0.000024949 13 1 -0.000006523 0.000010937 0.000005608 14 1 0.000007104 0.000009687 0.000000838 15 1 -0.000001520 -0.000027394 -0.000020077 16 6 -0.000071152 0.000000297 0.000004629 17 1 0.000021318 0.000009746 -0.000006740 18 1 0.000003404 0.000001173 0.000003800 19 1 0.000012194 -0.000011130 -0.000007548 20 1 0.000070035 -0.000032901 -0.000049892 ------------------------------------------------------------------- Cartesian Forces: Max 0.050836943 RMS 0.011056504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059172744 RMS 0.006614470 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.91D-05 DEPred=-4.76D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 7.0438D-01 1.5778D-01 Trust test= 1.03D+00 RLast= 5.26D-02 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00386 0.00405 0.00864 0.01580 Eigenvalues --- 0.01992 0.02103 0.02577 0.02797 0.03567 Eigenvalues --- 0.04386 0.06804 0.06829 0.06982 0.06989 Eigenvalues --- 0.08503 0.12575 0.13114 0.14398 0.14779 Eigenvalues --- 0.15318 0.15598 0.15679 0.16010 0.16106 Eigenvalues --- 0.16228 0.16316 0.16545 0.18733 0.19992 Eigenvalues --- 0.21867 0.28295 0.29126 0.29649 0.31438 Eigenvalues --- 0.31911 0.33170 0.33423 0.34025 0.34037 Eigenvalues --- 0.34069 0.34240 0.34378 0.34503 0.34868 Eigenvalues --- 0.35010 0.35079 0.35134 0.36909 0.51722 Eigenvalues --- 0.53929 0.58869 1.252921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.27417614D-07 EMin= 2.48395096D-03 Quartic linear search produced a step of 0.04249. Iteration 1 RMS(Cart)= 0.00263235 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79810 0.00045 -0.00009 0.00002 -0.00007 2.79803 R2 4.34826 -0.05917 0.00000 0.00000 -0.00000 4.34826 R3 2.85843 0.00002 -0.00012 0.00008 -0.00005 2.85839 R4 2.06680 -0.00000 -0.00003 -0.00000 -0.00003 2.06677 R5 2.54293 -0.00085 -0.00003 0.00005 0.00001 2.54294 R6 2.07042 -0.00002 0.00004 -0.00005 -0.00001 2.07041 R7 2.76458 -0.00139 -0.00010 0.00013 0.00003 2.76462 R8 2.05804 0.00000 0.00001 -0.00000 0.00001 2.05805 R9 2.54298 -0.00094 -0.00003 -0.00002 -0.00005 2.54292 R10 2.05808 -0.00000 0.00001 -0.00003 -0.00002 2.05806 R11 2.79817 0.00038 -0.00009 0.00004 -0.00005 2.79811 R12 2.07038 -0.00002 0.00004 -0.00006 -0.00003 2.07036 R13 2.06681 0.00001 -0.00003 0.00002 -0.00000 2.06681 R14 2.85867 0.00002 -0.00012 0.00021 0.00009 2.85876 R15 2.07049 -0.00000 -0.00001 -0.00000 -0.00001 2.07049 R16 2.06950 0.00001 -0.00000 0.00005 0.00004 2.06954 R17 2.08406 -0.00003 0.00004 -0.00009 -0.00005 2.08401 R18 2.07044 0.00000 -0.00001 -0.00001 -0.00001 2.07042 R19 2.06953 0.00000 -0.00000 0.00001 0.00000 2.06954 R20 2.08412 -0.00002 0.00004 -0.00007 -0.00003 2.08409 A1 2.03222 0.00002 0.00023 0.00037 0.00060 2.03283 A2 1.98330 0.00003 0.00021 0.00015 0.00036 1.98366 A3 1.97518 -0.00002 0.00023 -0.00009 0.00014 1.97532 A4 2.20730 -0.00255 -0.00000 0.00021 0.00021 2.20751 A5 2.02307 0.00126 0.00005 -0.00013 -0.00008 2.02299 A6 2.05247 0.00129 -0.00005 -0.00007 -0.00012 2.05235 A7 2.22579 -0.00448 0.00001 0.00015 0.00015 2.22594 A8 2.04962 0.00225 0.00001 -0.00021 -0.00021 2.04941 A9 2.00775 0.00223 -0.00001 0.00006 0.00005 2.00780 A10 2.22614 -0.00457 0.00002 -0.00009 -0.00007 2.22607 A11 2.00763 0.00227 -0.00001 0.00004 0.00003 2.00766 A12 2.04941 0.00229 -0.00000 0.00004 0.00004 2.04945 A13 2.20723 -0.00270 0.00000 -0.00008 -0.00008 2.20716 A14 2.05219 0.00139 -0.00007 0.00033 0.00027 2.05245 A15 2.02346 0.00131 0.00006 -0.00024 -0.00018 2.02328 A16 1.98417 -0.00005 0.00024 -0.00017 0.00006 1.98423 A17 2.03240 0.00006 0.00024 -0.00023 0.00001 2.03241 A18 1.97475 0.00002 0.00022 0.00008 0.00030 1.97505 A19 1.94308 -0.00002 0.00003 -0.00016 -0.00013 1.94295 A20 1.94214 0.00001 0.00003 0.00001 0.00004 1.94219 A21 1.93726 -0.00000 -0.00002 0.00012 0.00011 1.93737 A22 1.89434 0.00000 0.00002 -0.00002 0.00000 1.89434 A23 1.87496 0.00001 -0.00003 0.00002 -0.00001 1.87495 A24 1.86904 -0.00000 -0.00004 0.00003 -0.00001 1.86903 A25 1.94327 -0.00004 0.00003 -0.00029 -0.00026 1.94302 A26 1.94231 -0.00000 0.00003 0.00005 0.00008 1.94239 A27 1.93717 0.00002 -0.00002 0.00009 0.00008 1.93724 A28 1.89419 0.00001 0.00002 0.00002 0.00003 1.89422 A29 1.87492 0.00001 -0.00003 0.00008 0.00005 1.87496 A30 1.86895 -0.00000 -0.00004 0.00007 0.00003 1.86898 D1 1.94056 0.00009 0.00003 0.00420 0.00422 1.94478 D2 -1.17191 -0.00000 0.00002 0.00376 0.00377 -1.16814 D3 -2.00030 0.00011 0.00086 0.00464 0.00551 -1.99480 D4 1.17041 0.00002 0.00085 0.00421 0.00506 1.17547 D5 -3.08733 0.00003 0.00028 0.00059 0.00087 -3.08646 D6 -0.97157 0.00002 0.00035 0.00044 0.00079 -0.97078 D7 1.10806 0.00003 0.00031 0.00063 0.00093 1.10900 D8 0.84993 -0.00002 -0.00054 0.00004 -0.00050 0.84943 D9 2.96569 -0.00003 -0.00048 -0.00011 -0.00058 2.96511 D10 -1.23786 -0.00002 -0.00052 0.00008 -0.00044 -1.23830 D11 0.01773 -0.00006 -0.00017 -0.00136 -0.00153 0.01620 D12 -3.11599 -0.00016 -0.00005 -0.00068 -0.00073 -3.11673 D13 3.12977 0.00002 -0.00016 -0.00092 -0.00108 3.12869 D14 -0.00396 -0.00007 -0.00004 -0.00024 -0.00028 -0.00424 D15 0.07814 -0.00024 -0.00002 -0.00133 -0.00135 0.07679 D16 -3.06185 -0.00019 0.00009 -0.00040 -0.00031 -3.06216 D17 -3.07116 -0.00014 -0.00013 -0.00200 -0.00214 -3.07329 D18 0.07203 -0.00009 -0.00002 -0.00107 -0.00109 0.07094 D19 0.02929 -0.00012 0.00011 0.00104 0.00115 0.03044 D20 -3.14018 -0.00004 0.00016 0.00149 0.00166 -3.13852 D21 -3.11394 -0.00017 -0.00001 0.00009 0.00008 -3.11385 D22 -0.00022 -0.00009 0.00005 0.00054 0.00059 0.00037 D23 -2.01620 0.00003 0.00053 -0.00046 0.00007 -2.01613 D24 1.92417 -0.00001 -0.00034 -0.00015 -0.00048 1.92369 D25 1.15286 -0.00005 0.00048 -0.00091 -0.00043 1.15243 D26 -1.18995 -0.00009 -0.00039 -0.00060 -0.00099 -1.19093 D27 -3.08402 0.00001 0.00036 0.00086 0.00122 -3.08280 D28 -0.96831 0.00001 0.00043 0.00073 0.00116 -0.96716 D29 1.11139 0.00001 0.00039 0.00086 0.00124 1.11263 D30 0.85219 -0.00000 -0.00051 0.00127 0.00077 0.85296 D31 2.96789 -0.00000 -0.00044 0.00115 0.00071 2.96860 D32 -1.23559 0.00000 -0.00048 0.00128 0.00080 -1.23479 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007651 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-5.037586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437013 0.045898 -0.020318 2 6 0 -0.068971 0.502755 1.339153 3 6 0 1.107440 0.299917 1.960224 4 6 0 2.284484 -0.392760 1.435771 5 6 0 2.457168 -0.895121 0.199404 6 6 0 1.493406 -0.822654 -0.922371 7 1 0 1.115346 -1.798361 -1.240587 8 6 0 1.872695 0.074800 -2.079632 9 1 0 1.077205 0.112229 -2.832129 10 1 0 2.079104 1.095329 -1.740109 11 1 0 2.784531 -0.290613 -2.580852 12 1 0 3.410635 -1.388416 -0.019379 13 1 0 3.104696 -0.507673 2.142978 14 1 0 1.211571 0.682313 2.974624 15 1 0 -0.849838 1.035719 1.892837 16 6 0 -1.491695 -1.034960 -0.105926 17 1 0 -1.658541 -1.347662 -1.142635 18 1 0 -1.208206 -1.914610 0.481617 19 1 0 -2.456751 -0.677682 0.290694 20 1 0 -0.599568 0.863035 -0.728851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480653 0.000000 3 C 2.524363 1.345666 0.000000 4 C 3.117557 2.519928 1.462972 0.000000 5 C 3.051242 3.103943 2.519994 1.345656 0.000000 6 C 2.301000 3.051593 3.117449 2.524172 1.480698 7 H 2.701883 3.654148 3.827274 3.241217 2.165618 8 C 3.094571 3.954909 4.117856 3.570188 2.544869 9 H 3.194298 4.343480 4.796123 4.464023 3.479833 10 H 3.223327 3.800951 3.907592 3.513232 2.804734 11 H 4.128914 4.913080 4.876755 4.048919 2.863987 12 H 4.106294 4.186860 3.474767 2.092130 1.095585 13 H 4.186883 3.426261 2.162089 1.089080 2.084920 14 H 3.477431 2.084897 1.089071 2.162173 3.426610 15 H 2.193247 1.095614 2.092100 3.474685 4.187140 16 C 1.512593 2.544988 3.578600 4.129017 3.963117 17 H 2.166502 3.479948 4.471342 4.807022 4.352576 18 H 2.165703 2.806577 3.528828 3.927508 3.814966 19 H 2.167865 2.862550 4.055428 4.885867 4.919574 20 H 1.093689 2.165173 3.234518 3.818425 3.646423 6 7 8 9 10 6 C 0.000000 7 H 1.093707 0.000000 8 C 1.512792 2.187763 0.000000 9 H 2.166658 2.486929 1.095654 0.000000 10 H 2.165733 3.090598 1.095153 1.778425 0.000000 11 H 2.168095 2.618357 1.102811 1.772113 1.767855 12 H 2.193456 2.632063 2.958192 3.950746 3.301950 13 H 3.477331 4.131816 4.437064 5.408021 4.324329 14 H 4.186994 4.891932 5.133387 5.836217 4.811642 15 H 4.107279 4.659647 4.910811 5.185715 4.666964 16 C 3.102013 2.943961 4.055393 3.917586 4.467583 17 H 3.202954 2.811970 3.920586 3.531286 4.505016 18 H 3.234541 2.894545 4.473221 4.506894 4.980182 19 H 4.134765 4.044827 4.992874 4.781719 5.276525 20 H 2.694353 3.207154 2.925408 2.792679 2.872610 11 12 13 14 15 11 H 0.000000 12 H 2.856278 0.000000 13 H 4.739641 2.354803 0.000000 14 H 5.855263 4.252982 2.385712 0.000000 15 H 5.914533 5.261618 4.252407 2.354689 0.000000 16 C 4.996542 4.915818 5.144163 4.443699 2.948685 17 H 4.788185 5.192293 5.847158 5.413885 3.943170 18 H 5.287536 4.675635 4.831222 4.337558 3.290047 19 H 5.988877 5.918404 5.864261 4.744433 2.843374 20 H 4.026530 4.653398 4.883422 4.126573 2.639262 16 17 18 19 20 16 C 0.000000 17 H 1.095621 0.000000 18 H 1.095152 1.778321 0.000000 19 H 1.102854 1.772130 1.767854 0.000000 20 H 2.187763 2.485924 3.090466 2.619620 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2338014 1.9440899 1.2391742 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1176026155 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.33D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000335 -0.000216 0.000424 Rot= 1.000000 0.000020 -0.000028 -0.000043 Ang= 0.01 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) = -311.970760914 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050821671 -0.022883434 -0.023803383 2 6 -0.000008777 0.000025499 0.000054539 3 6 -0.000013861 0.000034380 -0.000023769 4 6 0.000025795 0.000008075 -0.000038260 5 6 0.000049256 -0.000048111 0.000038023 6 6 -0.050847321 0.022909958 0.023768430 7 1 0.000055707 -0.000024404 -0.000022158 8 6 -0.000025265 0.000015765 -0.000001497 9 1 -0.000007369 0.000001158 -0.000002878 10 1 -0.000001745 -0.000001506 0.000003729 11 1 -0.000010769 -0.000002441 0.000008895 12 1 -0.000023232 -0.000024625 0.000005437 13 1 -0.000005858 0.000007347 0.000014104 14 1 0.000019087 0.000003216 -0.000000285 15 1 -0.000015816 -0.000039287 -0.000004582 16 6 -0.000045923 0.000028944 0.000013761 17 1 0.000006305 0.000000810 -0.000001438 18 1 0.000004673 0.000001156 0.000000349 19 1 0.000001463 -0.000007848 -0.000001685 20 1 0.000021979 -0.000004650 -0.000007334 ------------------------------------------------------------------- Cartesian Forces: Max 0.050847321 RMS 0.011066749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059124800 RMS 0.006609055 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-07 DEPred=-5.04D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.08D-02 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00116 0.00372 0.00406 0.00465 0.01571 Eigenvalues --- 0.01993 0.02105 0.02568 0.02775 0.04130 Eigenvalues --- 0.05418 0.06780 0.06846 0.06985 0.07032 Eigenvalues --- 0.08155 0.12568 0.13300 0.14288 0.14905 Eigenvalues --- 0.15390 0.15616 0.15746 0.16010 0.16136 Eigenvalues --- 0.16225 0.16466 0.16843 0.18722 0.19737 Eigenvalues --- 0.21853 0.28714 0.29268 0.29768 0.31461 Eigenvalues --- 0.31875 0.33179 0.33389 0.34027 0.34066 Eigenvalues --- 0.34120 0.34209 0.34361 0.34695 0.34851 Eigenvalues --- 0.34989 0.35090 0.35147 0.36766 0.51648 Eigenvalues --- 0.57014 0.58963 1.229031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.80987772D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.01097114 RMS(Int)= 0.00003949 Iteration 2 RMS(Cart)= 0.00005684 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79803 0.00044 -0.00015 -0.00018 -0.00032 2.79771 R2 4.34826 -0.05912 -0.00000 0.00000 0.00000 4.34826 R3 2.85839 0.00000 -0.00009 -0.00021 -0.00030 2.85809 R4 2.06677 -0.00000 -0.00006 -0.00006 -0.00012 2.06665 R5 2.54294 -0.00086 0.00002 0.00003 0.00005 2.54300 R6 2.07041 -0.00001 -0.00002 0.00007 0.00005 2.07046 R7 2.76462 -0.00142 0.00006 -0.00001 0.00005 2.76467 R8 2.05805 0.00000 0.00001 -0.00001 0.00000 2.05805 R9 2.54292 -0.00091 -0.00011 -0.00005 -0.00016 2.54276 R10 2.05806 0.00000 -0.00004 -0.00001 -0.00005 2.05801 R11 2.79811 0.00040 -0.00010 -0.00016 -0.00026 2.79785 R12 2.07036 -0.00001 -0.00005 -0.00000 -0.00006 2.07030 R13 2.06681 0.00001 -0.00001 0.00001 -0.00000 2.06680 R14 2.85876 -0.00001 0.00019 0.00020 0.00039 2.85915 R15 2.07049 0.00001 -0.00002 0.00000 -0.00002 2.07047 R16 2.06954 -0.00000 0.00008 0.00002 0.00011 2.06965 R17 2.08401 -0.00001 -0.00010 -0.00008 -0.00019 2.08382 R18 2.07042 -0.00000 -0.00003 -0.00006 -0.00008 2.07034 R19 2.06954 -0.00000 0.00001 -0.00000 0.00001 2.06954 R20 2.08409 -0.00000 -0.00006 -0.00002 -0.00009 2.08400 A1 2.03283 -0.00002 0.00120 0.00075 0.00195 2.03478 A2 1.98366 0.00001 0.00072 0.00048 0.00119 1.98485 A3 1.97532 -0.00000 0.00029 0.00046 0.00074 1.97606 A4 2.20751 -0.00257 0.00042 0.00055 0.00096 2.20847 A5 2.02299 0.00127 -0.00015 -0.00035 -0.00050 2.02249 A6 2.05235 0.00130 -0.00024 -0.00021 -0.00045 2.05190 A7 2.22594 -0.00449 0.00030 0.00007 0.00036 2.22630 A8 2.04941 0.00226 -0.00042 -0.00027 -0.00069 2.04872 A9 2.00780 0.00223 0.00011 0.00017 0.00027 2.00807 A10 2.22607 -0.00454 -0.00014 -0.00009 -0.00025 2.22582 A11 2.00766 0.00226 0.00006 0.00006 0.00012 2.00778 A12 2.04945 0.00229 0.00008 0.00002 0.00010 2.04955 A13 2.20716 -0.00266 -0.00015 -0.00013 -0.00029 2.20687 A14 2.05245 0.00134 0.00053 0.00018 0.00072 2.05317 A15 2.02328 0.00133 -0.00036 -0.00002 -0.00038 2.02290 A16 1.98423 -0.00005 0.00012 0.00040 0.00052 1.98475 A17 2.03241 0.00008 0.00002 -0.00020 -0.00017 2.03224 A18 1.97505 -0.00001 0.00060 0.00021 0.00082 1.97587 A19 1.94295 0.00000 -0.00026 -0.00011 -0.00037 1.94258 A20 1.94219 -0.00001 0.00008 -0.00004 0.00004 1.94223 A21 1.93737 -0.00001 0.00021 0.00010 0.00031 1.93768 A22 1.89434 0.00000 0.00000 0.00005 0.00005 1.89439 A23 1.87495 0.00000 -0.00002 -0.00000 -0.00003 1.87492 A24 1.86903 0.00001 -0.00001 0.00001 -0.00000 1.86903 A25 1.94302 -0.00001 -0.00051 -0.00024 -0.00076 1.94226 A26 1.94239 -0.00001 0.00016 0.00013 0.00029 1.94268 A27 1.93724 0.00001 0.00015 0.00001 0.00016 1.93740 A28 1.89422 0.00000 0.00007 0.00001 0.00008 1.89430 A29 1.87496 0.00000 0.00009 0.00008 0.00017 1.87513 A30 1.86898 -0.00000 0.00007 0.00003 0.00009 1.86907 D1 1.94478 0.00008 0.00844 0.01220 0.02064 1.96542 D2 -1.16814 -0.00000 0.00755 0.01235 0.01990 -1.14824 D3 -1.99480 0.00007 0.01102 0.01428 0.02530 -1.96950 D4 1.17547 -0.00002 0.01012 0.01444 0.02456 1.20003 D5 -3.08646 -0.00000 0.00174 0.00000 0.00174 -3.08472 D6 -0.97078 -0.00001 0.00158 -0.00006 0.00152 -0.96927 D7 1.10900 -0.00000 0.00187 0.00006 0.00192 1.11092 D8 0.84943 0.00001 -0.00101 -0.00208 -0.00309 0.84634 D9 2.96511 0.00000 -0.00117 -0.00215 -0.00332 2.96179 D10 -1.23830 0.00000 -0.00088 -0.00203 -0.00291 -1.24121 D11 0.01620 -0.00011 -0.00307 -0.00613 -0.00920 0.00700 D12 -3.11673 -0.00019 -0.00147 -0.00167 -0.00314 -3.11986 D13 3.12869 -0.00002 -0.00216 -0.00629 -0.00845 3.12025 D14 -0.00424 -0.00010 -0.00056 -0.00183 -0.00239 -0.00662 D15 0.07679 -0.00027 -0.00270 -0.00261 -0.00531 0.07148 D16 -3.06216 -0.00020 -0.00061 0.00244 0.00183 -3.06033 D17 -3.07329 -0.00018 -0.00427 -0.00698 -0.01126 -3.08455 D18 0.07094 -0.00012 -0.00218 -0.00194 -0.00412 0.06683 D19 0.03044 -0.00014 0.00230 0.00609 0.00839 0.03883 D20 -3.13852 -0.00005 0.00331 0.00757 0.01088 -3.12764 D21 -3.11385 -0.00021 0.00017 0.00094 0.00110 -3.11275 D22 0.00037 -0.00011 0.00118 0.00242 0.00359 0.00397 D23 -2.01613 0.00000 0.00015 -0.00643 -0.00628 -2.02241 D24 1.92369 -0.00001 -0.00096 -0.00700 -0.00796 1.91573 D25 1.15243 -0.00009 -0.00086 -0.00789 -0.00875 1.14368 D26 -1.19093 -0.00010 -0.00197 -0.00846 -0.01043 -1.20136 D27 -3.08280 -0.00000 0.00243 0.00233 0.00476 -3.07804 D28 -0.96716 -0.00000 0.00231 0.00229 0.00460 -0.96256 D29 1.11263 -0.00000 0.00249 0.00234 0.00483 1.11746 D30 0.85296 0.00001 0.00154 0.00168 0.00322 0.85617 D31 2.96860 0.00000 0.00142 0.00164 0.00306 2.97166 D32 -1.23479 0.00000 0.00159 0.00169 0.00328 -1.23151 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.036115 0.001800 NO RMS Displacement 0.010970 0.001200 NO Predicted change in Energy=-2.365141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434518 0.042169 -0.018679 2 6 0 -0.068194 0.494873 1.342458 3 6 0 1.111444 0.301784 1.960574 4 6 0 2.292051 -0.383840 1.434784 5 6 0 2.462660 -0.892957 0.200987 6 6 0 1.496178 -0.827858 -0.918715 7 1 0 1.122912 -1.806001 -1.235099 8 6 0 1.866877 0.072059 -2.077117 9 1 0 1.067471 0.107130 -2.825556 10 1 0 2.071207 1.093104 -1.737703 11 1 0 2.777442 -0.289473 -2.583220 12 1 0 3.415077 -1.388533 -0.017066 13 1 0 3.114277 -0.492727 2.140561 14 1 0 1.213204 0.682534 2.975834 15 1 0 -0.853582 1.016608 1.900479 16 6 0 -1.497238 -1.029895 -0.112286 17 1 0 -1.659232 -1.339674 -1.150594 18 1 0 -1.224910 -1.912621 0.475930 19 1 0 -2.462020 -0.665288 0.278153 20 1 0 -0.583408 0.860090 -0.729211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480483 0.000000 3 C 2.524845 1.345695 0.000000 4 C 3.119009 2.520202 1.463000 0.000000 5 C 3.052271 3.103908 2.519789 1.345571 0.000000 6 C 2.301000 3.051194 3.116796 2.523792 1.480560 7 H 2.705735 3.654662 3.828213 3.243101 2.165853 8 C 3.087795 3.951805 4.114171 3.566800 2.544794 9 H 3.184140 4.337328 4.790288 4.459948 3.479467 10 H 3.215302 3.797672 3.901870 3.506396 2.802891 11 H 4.123535 4.911597 4.875571 4.048316 2.866198 12 H 4.106860 4.186729 3.474904 2.092478 1.095555 13 H 4.188362 3.426433 2.162171 1.089051 2.084882 14 H 3.477379 2.084494 1.089072 2.162382 3.426818 15 H 2.192787 1.095641 2.091868 3.474642 4.187144 16 C 1.512434 2.546246 3.588222 4.143612 3.974630 17 H 2.165790 3.480269 4.477767 4.817721 4.360770 18 H 2.165771 2.808005 3.544899 3.952922 3.835815 19 H 2.167802 2.865157 4.066376 4.900836 4.930543 20 H 1.093626 2.165789 3.227874 3.807689 3.635515 6 7 8 9 10 6 C 0.000000 7 H 1.093705 0.000000 8 C 1.512998 2.188513 0.000000 9 H 2.166572 2.488514 1.095645 0.000000 10 H 2.165986 3.091389 1.095210 1.778497 0.000000 11 H 2.168426 2.618159 1.102712 1.772010 1.767819 12 H 2.193058 2.629050 2.962105 3.954223 3.305314 13 H 3.477028 4.133437 4.434388 5.404771 4.317845 14 H 4.186749 4.892128 5.131499 5.831676 4.808552 15 H 4.107467 4.658916 4.910636 5.181988 4.668685 16 C 3.106716 2.954359 4.048720 3.902870 4.459026 17 H 3.205048 2.822220 3.909588 3.511930 4.492136 18 H 3.244390 2.907104 4.473941 4.498246 4.979854 19 H 4.138387 4.054984 4.983003 4.763081 5.263627 20 H 2.685099 3.205541 2.905467 2.772546 2.849269 11 12 13 14 15 11 H 0.000000 12 H 2.863504 0.000000 13 H 4.740134 2.355484 0.000000 14 H 5.856169 4.253823 2.386000 0.000000 15 H 5.915551 5.261477 4.252016 2.353636 0.000000 16 C 4.992657 4.926310 5.160420 4.451449 2.941716 17 H 4.779060 5.199604 5.859642 5.419190 3.938297 18 H 5.292620 4.695444 4.859593 4.350719 3.278355 19 H 5.981693 5.928786 5.881617 4.754091 2.836862 20 H 4.006763 4.642342 4.872225 4.121492 2.648162 16 17 18 19 20 16 C 0.000000 17 H 1.095577 0.000000 18 H 1.095156 1.778337 0.000000 19 H 1.102808 1.772169 1.767879 0.000000 20 H 2.188087 2.484738 3.090601 2.621210 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2316682 1.9471435 1.2371521 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.0977835885 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.32D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001562 -0.000960 0.001167 Rot= 1.000000 0.000192 -0.000149 -0.000191 Ang= 0.04 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 Symmetry not 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) = -311.970765640 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051082616 -0.023009690 -0.023909031 2 6 -0.000189585 0.000099890 0.000042376 3 6 0.000044356 0.000097293 -0.000063232 4 6 0.000005122 0.000097548 0.000013769 5 6 0.000012395 -0.000162203 -0.000077286 6 6 -0.050855698 0.023014116 0.023756563 7 1 0.000207308 -0.000054157 -0.000156353 8 6 -0.000106593 -0.000040313 0.000048430 9 1 -0.000011932 0.000016486 -0.000049635 10 1 -0.000021484 -0.000037927 0.000015120 11 1 0.000021707 -0.000021332 -0.000004726 12 1 -0.000004206 -0.000069268 0.000098712 13 1 -0.000007464 -0.000000924 0.000043664 14 1 0.000062334 -0.000011648 -0.000004867 15 1 -0.000052251 -0.000111543 0.000049660 16 6 0.000005104 0.000146301 0.000055797 17 1 -0.000040974 -0.000026940 0.000010277 18 1 0.000008562 -0.000000026 -0.000010596 19 1 -0.000043736 -0.000003005 0.000016439 20 1 -0.000115583 0.000077343 0.000124917 ------------------------------------------------------------------- Cartesian Forces: Max 0.051082616 RMS 0.011098909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058939327 RMS 0.006588607 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 16 out of 21 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= -4.73D-06 DEPred=-2.37D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 7.0438D-01 1.6568D-01 Trust test= 2.00D+00 RLast= 5.52D-02 DXMaxT set to 4.19D-01 ITU= 1 0 1 0 Eigenvalues --- -0.02764 0.00115 0.00387 0.00404 0.00662 Eigenvalues --- 0.01571 0.01994 0.02105 0.02574 0.02768 Eigenvalues --- 0.04113 0.06765 0.06810 0.06974 0.06983 Eigenvalues --- 0.07864 0.12561 0.12674 0.14193 0.14382 Eigenvalues --- 0.15186 0.15467 0.15616 0.16002 0.16032 Eigenvalues --- 0.16172 0.16227 0.16527 0.18664 0.19628 Eigenvalues --- 0.21831 0.26695 0.29132 0.29655 0.31255 Eigenvalues --- 0.31573 0.33098 0.33316 0.33813 0.34039 Eigenvalues --- 0.34067 0.34199 0.34353 0.34404 0.34860 Eigenvalues --- 0.34964 0.35072 0.35103 0.36681 0.51630 Eigenvalues --- 0.53765 0.58763 1.217001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-2.76464111D-02 EMin=-2.76385463D-02 I= 1 Eig= -2.76D-02 Dot1= -2.80D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.80D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.46D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10717109 RMS(Int)= 0.00689730 Iteration 2 RMS(Cart)= 0.00863771 RMS(Int)= 0.00253797 Iteration 3 RMS(Cart)= 0.00008436 RMS(Int)= 0.00253751 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00253751 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79771 0.00041 0.00000 0.00771 0.00773 2.80544 R2 4.34826 -0.05894 0.00000 0.00000 -0.00000 4.34826 R3 2.85809 -0.00004 0.00000 0.00404 0.00404 2.86212 R4 2.06665 -0.00001 0.00000 0.00307 0.00307 2.06973 R5 2.54300 -0.00087 0.00000 0.00507 0.00502 2.54802 R6 2.07046 0.00001 0.00000 -0.00240 -0.00240 2.06806 R7 2.76467 -0.00150 0.00000 -0.01299 -0.01306 2.75161 R8 2.05805 -0.00000 0.00000 -0.00182 -0.00182 2.05623 R9 2.54276 -0.00083 0.00000 0.01471 0.01466 2.55743 R10 2.05801 0.00002 0.00000 0.00292 0.00292 2.06093 R11 2.79785 0.00047 0.00000 0.01037 0.01038 2.80824 R12 2.07030 0.00001 0.00000 -0.00077 -0.00077 2.06953 R13 2.06680 0.00002 0.00000 0.00666 0.00666 2.07346 R14 2.85915 -0.00008 0.00000 -0.00425 -0.00425 2.85490 R15 2.07047 0.00004 0.00000 0.00697 0.00697 2.07744 R16 2.06965 -0.00003 0.00000 -0.00480 -0.00480 2.06485 R17 2.08382 0.00003 0.00000 0.00670 0.00670 2.09052 R18 2.07034 0.00000 0.00000 0.00221 0.00221 2.07255 R19 2.06954 -0.00000 0.00000 0.00034 0.00034 2.06988 R20 2.08400 0.00004 0.00000 0.00935 0.00935 2.09335 A1 2.03478 -0.00019 0.00000 -0.09649 -0.10530 1.92948 A2 1.98485 -0.00002 0.00000 -0.06727 -0.07884 1.90601 A3 1.97606 0.00006 0.00000 -0.01919 -0.03314 1.94292 A4 2.20847 -0.00263 0.00000 -0.01924 -0.02003 2.18843 A5 2.02249 0.00132 0.00000 0.00622 0.00563 2.02813 A6 2.05190 0.00132 0.00000 0.01146 0.01086 2.06276 A7 2.22630 -0.00450 0.00000 -0.01334 -0.01505 2.21126 A8 2.04872 0.00232 0.00000 0.02741 0.02597 2.07470 A9 2.00807 0.00218 0.00000 -0.01529 -0.01659 1.99148 A10 2.22582 -0.00447 0.00000 0.01472 0.01393 2.23975 A11 2.00778 0.00220 0.00000 -0.00967 -0.01011 1.99767 A12 2.04955 0.00227 0.00000 -0.00556 -0.00601 2.04354 A13 2.20687 -0.00257 0.00000 0.01312 0.01298 2.21986 A14 2.05317 0.00120 0.00000 -0.04191 -0.04185 2.01132 A15 2.02290 0.00137 0.00000 0.02871 0.02877 2.05167 A16 1.98475 -0.00008 0.00000 -0.02776 -0.03091 1.95384 A17 2.03224 0.00017 0.00000 0.00441 0.00253 2.03476 A18 1.97587 -0.00012 0.00000 -0.06961 -0.07167 1.90419 A19 1.94258 0.00006 0.00000 0.02089 0.02092 1.96350 A20 1.94223 -0.00005 0.00000 -0.00904 -0.00906 1.93316 A21 1.93768 -0.00002 0.00000 -0.00916 -0.00918 1.92850 A22 1.89439 -0.00000 0.00000 -0.00210 -0.00208 1.89232 A23 1.87492 -0.00001 0.00000 -0.00428 -0.00425 1.87068 A24 1.86903 0.00003 0.00000 0.00328 0.00321 1.87224 A25 1.94226 0.00007 0.00000 0.04215 0.04206 1.98432 A26 1.94268 -0.00002 0.00000 -0.00645 -0.00650 1.93618 A27 1.93740 0.00001 0.00000 -0.00243 -0.00252 1.93488 A28 1.89430 -0.00002 0.00000 -0.01516 -0.01521 1.87909 A29 1.87513 -0.00003 0.00000 -0.01476 -0.01488 1.86025 A30 1.86907 -0.00000 0.00000 -0.00571 -0.00576 1.86332 D1 1.96542 0.00011 0.00000 0.10863 0.10436 2.06979 D2 -1.14824 0.00003 0.00000 0.17730 0.17290 -0.97534 D3 -1.96950 -0.00003 0.00000 -0.10494 -0.10053 -2.07003 D4 1.20003 -0.00011 0.00000 -0.03627 -0.03200 1.16803 D5 -3.08472 -0.00009 0.00000 -0.13644 -0.13490 3.06357 D6 -0.96927 -0.00009 0.00000 -0.13110 -0.12959 -1.09885 D7 1.11092 -0.00011 0.00000 -0.14414 -0.14266 0.96826 D8 0.84634 0.00008 0.00000 0.09699 0.09551 0.94185 D9 2.96179 0.00008 0.00000 0.10233 0.10082 3.06262 D10 -1.24121 0.00007 0.00000 0.08929 0.08775 -1.15346 D11 0.00700 -0.00023 0.00000 -0.09803 -0.09852 -0.09152 D12 -3.11986 -0.00027 0.00000 0.00844 0.00900 -3.11087 D13 3.12025 -0.00015 0.00000 -0.16781 -0.16837 2.95187 D14 -0.00662 -0.00019 0.00000 -0.06134 -0.06086 -0.06748 D15 0.07148 -0.00033 0.00000 0.03748 0.03688 0.10836 D16 -3.06033 -0.00023 0.00000 0.10219 0.10153 -2.95881 D17 -3.08455 -0.00029 0.00000 -0.06658 -0.06594 3.13270 D18 0.06683 -0.00019 0.00000 -0.00186 -0.00129 0.06554 D19 0.03883 -0.00018 0.00000 0.07240 0.07237 0.11120 D20 -3.12764 -0.00006 0.00000 0.06851 0.06856 -3.05908 D21 -3.11275 -0.00029 0.00000 0.00632 0.00626 -3.10649 D22 0.00397 -0.00017 0.00000 0.00243 0.00244 0.00641 D23 -2.02241 -0.00012 0.00000 -0.21550 -0.21553 -2.23794 D24 1.91573 -0.00003 0.00000 -0.07996 -0.08000 1.83574 D25 1.14368 -0.00023 0.00000 -0.21079 -0.21076 0.93292 D26 -1.20136 -0.00014 0.00000 -0.07525 -0.07523 -1.27659 D27 -3.07804 -0.00004 0.00000 -0.06631 -0.06556 3.13959 D28 -0.96256 -0.00003 0.00000 -0.06079 -0.06007 -1.02263 D29 1.11746 -0.00005 0.00000 -0.06866 -0.06786 1.04960 D30 0.85617 0.00003 0.00000 0.05026 0.04950 0.90567 D31 2.97166 0.00004 0.00000 0.05577 0.05498 3.02664 D32 -1.23151 0.00002 0.00000 0.04790 0.04719 -1.18432 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.381426 0.001800 NO RMS Displacement 0.111314 0.001200 NO Predicted change in Energy=-5.184179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414232 0.027911 -0.068360 2 6 0 -0.094771 0.486746 1.306911 3 6 0 1.099249 0.349789 1.918151 4 6 0 2.263578 -0.357841 1.404547 5 6 0 2.434708 -0.917644 0.184366 6 6 0 1.515561 -0.831792 -0.980177 7 1 0 1.279788 -1.821775 -1.390368 8 6 0 1.935381 0.082993 -2.106804 9 1 0 1.209586 0.094057 -2.932418 10 1 0 2.064626 1.106572 -1.746931 11 1 0 2.905149 -0.241799 -2.528540 12 1 0 3.370945 -1.469956 0.051120 13 1 0 3.063374 -0.499258 2.132374 14 1 0 1.208378 0.700260 2.942476 15 1 0 -0.930172 0.888589 1.888528 16 6 0 -1.519810 -1.006899 -0.040236 17 1 0 -1.850999 -1.325161 -1.036162 18 1 0 -1.204378 -1.901851 0.506869 19 1 0 -2.415192 -0.613493 0.479995 20 1 0 -0.693071 0.892034 -0.680828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484573 0.000000 3 C 2.518027 1.348352 0.000000 4 C 3.080410 2.506924 1.456088 0.000000 5 C 3.012375 3.103334 2.529001 1.353331 0.000000 6 C 2.301000 3.092326 3.157492 2.543829 1.486055 7 H 2.835268 3.807098 3.961639 3.304919 2.151994 8 C 3.111104 3.992240 4.119534 3.554100 2.549521 9 H 3.293021 4.452804 4.858559 4.486020 3.498400 10 H 3.182114 3.791192 3.864907 3.480791 2.822113 11 H 4.140474 4.923514 4.835733 3.986760 2.835126 12 H 4.072524 4.173354 3.458017 2.072396 1.095146 13 H 4.149082 3.409907 2.150478 1.090598 2.089259 14 H 3.485692 2.102108 1.088108 2.144353 3.424714 15 H 2.199175 1.094373 2.099936 3.462349 4.181992 16 C 1.514571 2.465060 3.540530 4.101548 3.961896 17 H 2.198123 3.443449 4.498599 4.880831 4.474711 18 H 2.163146 2.752579 3.516859 3.900834 3.783598 19 H 2.171620 2.697901 3.917589 4.776090 4.868411 20 H 1.095252 2.115025 3.203300 3.827890 3.715709 6 7 8 9 10 6 C 0.000000 7 H 1.097229 0.000000 8 C 1.510750 2.138041 0.000000 9 H 2.182215 2.460337 1.099336 0.000000 10 H 2.155607 3.052593 1.092670 1.778105 0.000000 11 H 2.162516 2.536446 1.106256 1.775064 1.770733 12 H 2.216591 2.564099 3.021444 4.002388 3.402640 13 H 3.492030 4.164125 4.425156 5.425925 4.315692 14 H 4.222410 5.013910 5.138558 5.906087 4.784223 15 H 4.143765 4.793866 4.982274 5.333982 4.715177 16 C 3.182394 3.213196 4.170961 4.126309 4.497528 17 H 3.402980 3.189657 4.179215 3.870031 4.663758 18 H 3.279390 3.126820 4.541913 4.651835 4.981628 19 H 4.198878 4.314056 5.109218 5.028340 5.290236 20 H 2.817666 3.429341 3.097857 3.053936 2.964371 11 12 13 14 15 11 H 0.000000 12 H 2.894820 0.000000 13 H 4.670700 2.316997 0.000000 14 H 5.805043 4.212656 2.352895 0.000000 15 H 5.958016 5.238169 4.234854 2.391584 0.000000 16 C 5.133936 4.913477 5.097402 4.387935 2.767793 17 H 5.101158 5.335902 5.905319 5.412179 3.781854 18 H 5.371936 4.618205 4.777367 4.304016 3.125816 19 H 6.123355 5.864882 5.723468 4.573841 2.538799 20 H 4.200810 4.757202 4.894964 4.096415 2.580275 16 17 18 19 20 16 C 0.000000 17 H 1.096744 0.000000 18 H 1.095336 1.769643 0.000000 19 H 1.107753 1.767348 1.768236 0.000000 20 H 2.167904 2.526463 3.078613 2.565117 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2873542 1.8831510 1.2306017 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.5078480014 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000775 0.008850 -0.035206 Rot= 0.999995 0.003015 0.000432 0.000460 Ang= 0.35 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 Symmetry not 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) = -311.965342288 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031983276 -0.018177424 -0.012169132 2 6 0.013335087 -0.003299428 0.001953475 3 6 -0.004212297 -0.001072375 0.001103264 4 6 0.003142476 -0.002233812 -0.007283907 5 6 0.000084655 0.005963764 0.007659003 6 6 -0.042259264 0.016747052 0.022270546 7 1 -0.007072844 0.000392034 0.005120735 8 6 0.000661373 0.006234633 -0.001409918 9 1 0.000460427 -0.000999736 0.002992561 10 1 0.001090368 0.002072160 -0.000857085 11 1 -0.002216443 0.000393890 0.001345308 12 1 -0.001898823 -0.001641714 -0.004103473 13 1 0.000018241 0.000222584 -0.001361597 14 1 -0.002278231 0.001288745 0.000601039 15 1 0.000096922 0.002108336 -0.001649464 16 6 -0.003999037 -0.006534818 -0.003561675 17 1 0.002134376 0.001505882 -0.000946804 18 1 -0.000119691 0.000058494 0.000405004 19 1 0.003254646 -0.000024028 -0.001087985 20 1 0.007794783 -0.003004239 -0.009019895 ------------------------------------------------------------------- Cartesian Forces: Max 0.042259264 RMS 0.009001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064836340 RMS 0.008204352 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00359 0.00272 0.00395 0.00407 0.01567 Eigenvalues --- 0.01981 0.02104 0.02565 0.02718 0.03571 Eigenvalues --- 0.04384 0.06581 0.06601 0.06974 0.07049 Eigenvalues --- 0.07784 0.11379 0.12533 0.13849 0.14352 Eigenvalues --- 0.15236 0.15444 0.15567 0.15978 0.16071 Eigenvalues --- 0.16202 0.16293 0.16505 0.18674 0.19598 Eigenvalues --- 0.21844 0.26969 0.29250 0.29744 0.30987 Eigenvalues --- 0.31427 0.32981 0.33260 0.33729 0.34042 Eigenvalues --- 0.34066 0.34191 0.34338 0.34419 0.34857 Eigenvalues --- 0.34961 0.35075 0.35102 0.36540 0.51604 Eigenvalues --- 0.53946 0.58770 1.205831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.61911764D-03 EMin=-3.59353831D-03 I= 1 Eig= -3.59D-03 Dot1= -1.82D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.82D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.01D-04. Quartic linear search produced a step of -0.97207. Iteration 1 RMS(Cart)= 0.12473611 RMS(Int)= 0.01083978 Iteration 2 RMS(Cart)= 0.01526678 RMS(Int)= 0.00053783 Iteration 3 RMS(Cart)= 0.00025266 RMS(Int)= 0.00047846 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00047846 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80544 0.00411 -0.00751 0.00128 -0.00624 2.79920 R2 4.34826 -0.06484 0.00000 0.00000 -0.00000 4.34826 R3 2.86212 0.00239 -0.00393 0.00107 -0.00286 2.85927 R4 2.06973 0.00069 -0.00299 -0.00036 -0.00334 2.06638 R5 2.54802 -0.00024 -0.00488 0.00160 -0.00327 2.54474 R6 2.06806 -0.00018 0.00233 -0.00016 0.00217 2.07024 R7 2.75161 0.00415 0.01270 0.00576 0.01847 2.77007 R8 2.05623 0.00075 0.00177 -0.00017 0.00160 2.05783 R9 2.55743 -0.00824 -0.01426 -0.00121 -0.01546 2.54197 R10 2.06093 -0.00092 -0.00284 -0.00060 -0.00344 2.05749 R11 2.80824 -0.00603 -0.01009 0.00135 -0.00875 2.79949 R12 2.06953 -0.00030 0.00075 -0.00187 -0.00112 2.06841 R13 2.07346 -0.00075 -0.00647 0.00088 -0.00560 2.06786 R14 2.85490 0.00312 0.00413 0.00899 0.01312 2.86802 R15 2.07744 -0.00256 -0.00678 -0.00035 -0.00713 2.07032 R16 2.06485 0.00179 0.00467 0.00069 0.00535 2.07020 R17 2.09052 -0.00257 -0.00651 -0.00432 -0.01083 2.07969 R18 2.07255 -0.00022 -0.00214 -0.00132 -0.00347 2.06908 R19 2.06988 0.00012 -0.00033 -0.00005 -0.00038 2.06951 R20 2.09335 -0.00315 -0.00909 -0.00344 -0.01252 2.08083 A1 1.92948 0.01369 0.10236 0.01030 0.11140 2.04088 A2 1.90601 0.00174 0.07664 0.00614 0.08143 1.98744 A3 1.94292 -0.00231 0.03221 0.00150 0.03200 1.97492 A4 2.18843 0.00346 0.01948 0.00794 0.02762 2.21606 A5 2.02813 -0.00310 -0.00547 -0.00948 -0.01478 2.01335 A6 2.06276 -0.00034 -0.01056 0.00074 -0.00964 2.05313 A7 2.21126 -0.00192 0.01463 -0.00161 0.01436 2.22562 A8 2.07470 -0.00207 -0.02525 -0.00651 -0.03042 2.04428 A9 1.99148 0.00416 0.01613 0.00128 0.01869 2.01017 A10 2.23975 -0.00842 -0.01354 -0.00632 -0.01936 2.22038 A11 1.99767 0.00488 0.00983 -0.00010 0.01018 2.00785 A12 2.04354 0.00359 0.00584 0.00140 0.00770 2.05125 A13 2.21986 -0.01062 -0.01262 -0.00819 -0.02085 2.19900 A14 2.01132 0.01021 0.04068 0.01139 0.05200 2.06332 A15 2.05167 0.00039 -0.02797 -0.00281 -0.03084 2.02083 A16 1.95384 0.00039 0.03005 -0.00337 0.02802 1.98186 A17 2.03476 -0.00150 -0.00246 -0.01528 -0.01680 2.01797 A18 1.90419 0.00569 0.06967 -0.00226 0.06840 1.97259 A19 1.96350 -0.00312 -0.02033 -0.00432 -0.02467 1.93883 A20 1.93316 0.00316 0.00881 -0.00278 0.00600 1.93917 A21 1.92850 -0.00073 0.00892 0.00180 0.01073 1.93923 A22 1.89232 0.00014 0.00202 0.00106 0.00304 1.89536 A23 1.87068 0.00131 0.00413 0.00273 0.00688 1.87756 A24 1.87224 -0.00072 -0.00312 0.00196 -0.00116 1.87108 A25 1.98432 -0.00367 -0.04088 -0.00936 -0.05030 1.93402 A26 1.93618 0.00109 0.00632 0.00104 0.00732 1.94350 A27 1.93488 -0.00128 0.00245 -0.00015 0.00226 1.93714 A28 1.87909 0.00143 0.01479 0.00133 0.01605 1.89514 A29 1.86025 0.00230 0.01447 0.00545 0.01987 1.88012 A30 1.86332 0.00047 0.00560 0.00256 0.00814 1.87145 D1 2.06979 -0.00095 -0.10145 0.17310 0.07108 2.14087 D2 -0.97534 -0.00111 -0.16807 0.18314 0.01467 -0.96067 D3 -2.07003 0.00630 0.09772 0.18586 0.28398 -1.78604 D4 1.16803 0.00614 0.03110 0.19590 0.22758 1.39561 D5 3.06357 0.00502 0.13113 -0.00710 0.12407 -3.09555 D6 -1.09885 0.00507 0.12597 -0.01131 0.11472 -0.98413 D7 0.96826 0.00553 0.13868 -0.00755 0.13116 1.09942 D8 0.94185 -0.00504 -0.09285 -0.02301 -0.11591 0.82594 D9 3.06262 -0.00499 -0.09801 -0.02722 -0.12525 2.93736 D10 -1.15346 -0.00453 -0.08530 -0.02346 -0.10881 -1.26227 D11 -0.09152 0.00580 0.09577 -0.09638 -0.00037 -0.09188 D12 -3.11087 0.00375 -0.00875 -0.02403 -0.03319 3.13913 D13 2.95187 0.00584 0.16367 -0.10710 0.05698 3.00885 D14 -0.06748 0.00378 0.05916 -0.03475 0.02416 -0.04333 D15 0.10836 0.00303 -0.03585 -0.01395 -0.04945 0.05890 D16 -2.95881 0.00183 -0.09869 0.06980 -0.02848 -2.98728 D17 3.13270 0.00465 0.06409 -0.08381 -0.02013 3.11257 D18 0.06554 0.00345 0.00125 -0.00006 0.00084 0.06638 D19 0.11120 0.00212 -0.07035 0.11085 0.04030 0.15150 D20 -3.05908 0.00141 -0.06665 0.12751 0.06102 -2.99806 D21 -3.10649 0.00337 -0.00608 0.02515 0.01892 -3.08758 D22 0.00641 0.00266 -0.00238 0.04182 0.03964 0.04606 D23 -2.23794 0.00414 0.20951 -0.19564 0.01365 -2.22429 D24 1.83574 -0.00299 0.07776 -0.17598 -0.09836 1.73737 D25 0.93292 0.00473 0.20487 -0.21284 -0.00783 0.92510 D26 -1.27659 -0.00240 0.07313 -0.19318 -0.11984 -1.39643 D27 3.13959 0.00208 0.06373 0.01186 0.07528 -3.06832 D28 -1.02263 0.00234 0.05839 0.00820 0.06634 -0.95629 D29 1.04960 0.00299 0.06597 0.01002 0.07572 1.12532 D30 0.90567 -0.00238 -0.04811 0.03128 -0.01659 0.88908 D31 3.02664 -0.00211 -0.05345 0.02763 -0.02553 3.00112 D32 -1.18432 -0.00147 -0.04587 0.02944 -0.01614 -1.20046 Item Value Threshold Converged? Maximum Force 0.013689 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.453305 0.001800 NO RMS Displacement 0.132745 0.001200 NO Predicted change in Energy=-1.151353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421142 -0.018458 -0.028615 2 6 0 -0.050209 0.450793 1.326517 3 6 0 1.157734 0.355670 1.914063 4 6 0 2.350323 -0.322997 1.398421 5 6 0 2.488957 -0.931290 0.206704 6 6 0 1.517954 -0.887609 -0.911272 7 1 0 1.237748 -1.876810 -1.285950 8 6 0 1.837520 0.098361 -2.019934 9 1 0 1.037598 0.123077 -2.768115 10 1 0 1.974335 1.109531 -1.621258 11 1 0 2.768846 -0.176027 -2.538099 12 1 0 3.399281 -1.511027 0.024318 13 1 0 3.175343 -0.404834 2.104167 14 1 0 1.253119 0.758533 2.921251 15 1 0 -0.866944 0.887460 1.911694 16 6 0 -1.561236 -1.008746 -0.122782 17 1 0 -1.719528 -1.322260 -1.159836 18 1 0 -1.367591 -1.898784 0.485211 19 1 0 -2.500935 -0.564057 0.240117 20 1 0 -0.483477 0.780959 -0.772088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481273 0.000000 3 C 2.531170 1.346619 0.000000 4 C 3.132123 2.523187 1.465860 0.000000 5 C 3.058973 3.100241 2.518630 1.345151 0.000000 6 C 2.301000 3.042721 3.107735 2.519188 1.481426 7 H 2.790391 3.728478 3.902621 3.295149 2.165074 8 C 3.013396 3.858297 4.000581 3.482192 2.538201 9 H 3.106898 4.249321 4.689490 4.391156 3.473856 10 H 3.089852 3.636219 3.705893 3.363327 2.787693 11 H 4.061818 4.824441 4.764466 3.961434 2.860542 12 H 4.101975 4.176534 3.475662 2.097591 1.094554 13 H 4.199137 3.426517 2.164545 1.088776 2.085341 14 H 3.479738 2.082437 1.088956 2.166235 3.428056 15 H 2.187287 1.095522 2.093353 3.475552 4.180540 16 C 1.513060 2.552240 3.661034 4.252600 4.064311 17 H 2.159946 3.480272 4.532432 4.909877 4.442030 18 H 2.166889 2.822021 3.674431 4.140041 3.985796 19 H 2.166894 2.866399 4.127209 4.993444 5.003498 20 H 1.093483 2.168150 3.176453 3.736342 3.567239 6 7 8 9 10 6 C 0.000000 7 H 1.094266 0.000000 8 C 1.517692 2.190835 0.000000 9 H 2.167970 2.497283 1.095564 0.000000 10 H 2.168163 3.094063 1.095503 1.779283 0.000000 11 H 2.172015 2.608602 1.100524 1.771889 1.767626 12 H 2.191659 2.553981 3.034500 4.005686 3.406716 13 H 3.474605 4.172994 4.364766 5.346753 4.196965 14 H 4.179492 4.964455 5.019229 5.728799 4.612781 15 H 4.099725 4.721848 4.836786 5.110007 4.539156 16 C 3.180849 3.152904 4.046777 3.877208 4.385521 17 H 3.275972 3.011463 3.925623 3.503898 4.446475 18 H 3.361400 3.150442 4.531784 4.522940 4.965445 19 H 4.193071 4.246169 4.936478 4.694979 5.127734 20 H 2.609448 3.207867 2.722147 2.594340 2.621048 11 12 13 14 15 11 H 0.000000 12 H 2.957305 0.000000 13 H 4.665643 2.366344 0.000000 14 H 5.742416 4.260180 2.390815 0.000000 15 H 5.843855 5.245532 4.248195 2.351700 0.000000 16 C 5.027602 4.988050 5.268699 4.506663 2.866485 17 H 4.833111 5.257381 5.954422 5.460916 3.878668 18 H 5.405405 4.804773 5.048876 4.456876 3.169962 19 H 5.969894 5.979621 5.976635 4.799025 2.751545 20 H 3.822594 4.578567 4.802699 4.081302 2.713131 16 17 18 19 20 16 C 0.000000 17 H 1.094910 0.000000 18 H 1.095135 1.778319 0.000000 19 H 1.101126 1.773510 1.768060 0.000000 20 H 2.187740 2.470162 3.089253 2.627501 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2585463 1.9283113 1.2380391 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1588970591 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.012164 -0.010849 -0.003976 Rot= 0.999994 0.002577 -0.002023 -0.000959 Ang= 0.39 deg. B after Tr= 0.013152 -0.020153 0.030095 Rot= 0.999996 -0.000202 -0.002191 -0.001510 Ang= -0.31 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.971161040 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049346426 -0.021675293 -0.020267655 2 6 -0.002623852 -0.000834731 -0.003385611 3 6 0.003668981 -0.000104520 -0.001402057 4 6 -0.002420754 0.002332055 0.002899266 5 6 -0.003462445 -0.001202195 -0.003646676 6 6 -0.044275056 0.022671609 0.022848539 7 1 -0.000587706 0.000519417 -0.000176779 8 6 -0.002252952 -0.000300023 0.001362250 9 1 -0.000057430 0.000304358 -0.000549723 10 1 0.000095622 -0.000271330 -0.000149111 11 1 0.000643879 -0.000368582 -0.000435470 12 1 0.000195186 -0.000379029 0.000992608 13 1 0.000008771 0.000090337 0.000397699 14 1 0.000448412 -0.000217869 0.000068623 15 1 0.000001601 -0.000857303 0.000881696 16 6 0.002403226 0.000548121 -0.000124688 17 1 -0.000722156 -0.000375817 0.000056255 18 1 -0.000149559 -0.000014002 -0.000141705 19 1 -0.000913272 0.000363580 0.000221853 20 1 0.000653078 -0.000228783 0.000550685 ------------------------------------------------------------------- Cartesian Forces: Max 0.049346426 RMS 0.010338867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056822852 RMS 0.006405682 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00809 0.00264 0.00387 0.00406 0.00717 Eigenvalues --- 0.01604 0.02007 0.02106 0.02594 0.02909 Eigenvalues --- 0.04312 0.06338 0.06881 0.06982 0.07008 Eigenvalues --- 0.07499 0.11250 0.12703 0.13423 0.14323 Eigenvalues --- 0.15266 0.15478 0.15574 0.15982 0.16076 Eigenvalues --- 0.16193 0.16212 0.16499 0.17869 0.19396 Eigenvalues --- 0.21840 0.26202 0.27562 0.29342 0.29758 Eigenvalues --- 0.31426 0.32831 0.33241 0.33726 0.34036 Eigenvalues --- 0.34057 0.34200 0.34329 0.34419 0.34849 Eigenvalues --- 0.34962 0.35072 0.35106 0.36317 0.51596 Eigenvalues --- 0.53762 0.58305 1.202011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.74106773D-03 EMin=-8.09013529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11649205 RMS(Int)= 0.02562729 Iteration 2 RMS(Cart)= 0.02990821 RMS(Int)= 0.00444883 Iteration 3 RMS(Cart)= 0.00084094 RMS(Int)= 0.00438262 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00438262 Iteration 1 RMS(Cart)= 0.00014662 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79920 -0.00262 0.00000 -0.11843 -0.11824 2.68096 R2 4.34826 -0.05682 0.00000 0.00000 0.00000 4.34826 R3 2.85927 -0.00081 0.00000 -0.05805 -0.05805 2.80122 R4 2.06638 -0.00058 0.00000 -0.02190 -0.02190 2.04449 R5 2.54474 -0.00003 0.00000 0.02220 0.02183 2.56657 R6 2.07024 0.00013 0.00000 0.01022 0.01022 2.08046 R7 2.77007 -0.00495 0.00000 -0.13610 -0.13672 2.63336 R8 2.05783 0.00002 0.00000 0.00112 0.00112 2.05894 R9 2.54197 0.00141 0.00000 0.04843 0.04806 2.59002 R10 2.05749 0.00026 0.00000 0.00998 0.00998 2.06746 R11 2.79949 -0.00175 0.00000 -0.12356 -0.12344 2.67605 R12 2.06841 0.00020 0.00000 0.01451 0.01451 2.08291 R13 2.06786 -0.00026 0.00000 -0.01272 -0.01272 2.05514 R14 2.86802 -0.00091 0.00000 -0.07080 -0.07080 2.79722 R15 2.07032 0.00042 0.00000 0.01044 0.01044 2.08076 R16 2.07020 -0.00029 0.00000 -0.00705 -0.00705 2.06315 R17 2.07969 0.00084 0.00000 0.04088 0.04088 2.12057 R18 2.06908 0.00016 0.00000 0.00474 0.00474 2.07382 R19 2.06951 -0.00009 0.00000 0.00007 0.00008 2.06958 R20 2.08083 0.00100 0.00000 0.04703 0.04703 2.12786 A1 2.04088 -0.00059 0.00000 -0.01427 -0.01515 2.02573 A2 1.98744 -0.00019 0.00000 -0.01185 -0.01341 1.97403 A3 1.97492 0.00065 0.00000 0.08470 0.08438 2.05930 A4 2.21606 -0.00333 0.00000 -0.02590 -0.02865 2.18741 A5 2.01335 0.00223 0.00000 0.06230 0.06088 2.07423 A6 2.05313 0.00109 0.00000 -0.04001 -0.04096 2.01216 A7 2.22562 -0.00468 0.00000 -0.03425 -0.04486 2.18076 A8 2.04428 0.00282 0.00000 0.04193 0.03301 2.07729 A9 2.01017 0.00180 0.00000 -0.02569 -0.03312 1.97705 A10 2.22038 -0.00411 0.00000 0.01088 0.00636 2.22674 A11 2.00785 0.00168 0.00000 -0.02197 -0.02359 1.98426 A12 2.05125 0.00239 0.00000 0.00017 -0.00168 2.04956 A13 2.19900 -0.00164 0.00000 0.03333 0.03225 2.23126 A14 2.06332 -0.00009 0.00000 -0.11820 -0.11776 1.94556 A15 2.02083 0.00174 0.00000 0.08502 0.08544 2.10627 A16 1.98186 -0.00008 0.00000 0.07026 0.05252 2.03437 A17 2.01797 0.00197 0.00000 0.17553 0.15765 2.17562 A18 1.97259 -0.00097 0.00000 0.00244 -0.01872 1.95387 A19 1.93883 0.00072 0.00000 0.05435 0.05353 1.99236 A20 1.93917 0.00002 0.00000 0.02794 0.02696 1.96612 A21 1.93923 -0.00032 0.00000 -0.02610 -0.02578 1.91345 A22 1.89536 -0.00022 0.00000 -0.00194 -0.00369 1.89167 A23 1.87756 -0.00025 0.00000 -0.03289 -0.03246 1.84510 A24 1.87108 0.00002 0.00000 -0.02559 -0.02543 1.84565 A25 1.93402 0.00109 0.00000 0.10723 0.10570 2.03972 A26 1.94350 0.00008 0.00000 0.01832 0.01667 1.96017 A27 1.93714 -0.00016 0.00000 -0.01171 -0.01162 1.92553 A28 1.89514 -0.00045 0.00000 -0.02776 -0.03040 1.86474 A29 1.88012 -0.00053 0.00000 -0.05810 -0.05799 1.82213 A30 1.87145 -0.00009 0.00000 -0.03549 -0.03544 1.83602 D1 2.14087 0.00003 0.00000 0.11523 0.11446 2.25532 D2 -0.96067 0.00044 0.00000 0.22648 0.22853 -0.73214 D3 -1.78604 0.00018 0.00000 0.22039 0.21835 -1.56770 D4 1.39561 0.00058 0.00000 0.33164 0.33242 1.72803 D5 -3.09555 -0.00024 0.00000 -0.02386 -0.02423 -3.11979 D6 -0.98413 -0.00002 0.00000 0.02668 0.02825 -0.95588 D7 1.09942 -0.00019 0.00000 -0.01374 -0.01312 1.08630 D8 0.82594 -0.00003 0.00000 -0.08687 -0.08846 0.73748 D9 2.93736 0.00020 0.00000 -0.03634 -0.03598 2.90138 D10 -1.26227 0.00003 0.00000 -0.07676 -0.07735 -1.33962 D11 -0.09188 -0.00054 0.00000 -0.23142 -0.23437 -0.32625 D12 3.13913 0.00026 0.00000 0.02719 0.02721 -3.11685 D13 3.00885 -0.00093 0.00000 -0.34284 -0.34279 2.66606 D14 -0.04333 -0.00013 0.00000 -0.08423 -0.08121 -0.12454 D15 0.05890 0.00044 0.00000 0.11557 0.11301 0.17191 D16 -2.98728 0.00083 0.00000 0.25614 0.25266 -2.73462 D17 3.11257 -0.00029 0.00000 -0.13575 -0.13251 2.98005 D18 0.06638 0.00010 0.00000 0.00482 0.00714 0.07352 D19 0.15150 0.00079 0.00000 0.16494 0.16563 0.31713 D20 -2.99806 0.00076 0.00000 0.18909 0.18867 -2.80939 D21 -3.08758 0.00034 0.00000 0.02028 0.02044 -3.06714 D22 0.04606 0.00031 0.00000 0.04444 0.04348 0.08954 D23 -2.22429 0.00022 0.00000 0.00887 0.01476 -2.20953 D24 1.73737 -0.00026 0.00000 -0.25267 -0.25727 1.48010 D25 0.92510 0.00025 0.00000 -0.01395 -0.00934 0.91575 D26 -1.39643 -0.00023 0.00000 -0.27549 -0.28138 -1.67781 D27 -3.06832 0.00042 0.00000 0.16149 0.15999 -2.90833 D28 -0.95629 0.00065 0.00000 0.21516 0.21518 -0.74111 D29 1.12532 0.00048 0.00000 0.18418 0.18360 1.30892 D30 0.88908 -0.00046 0.00000 -0.12928 -0.12940 0.75968 D31 3.00112 -0.00023 0.00000 -0.07560 -0.07422 2.92690 D32 -1.20046 -0.00040 0.00000 -0.10659 -0.10580 -1.30626 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.445065 0.001800 NO RMS Displacement 0.132077 0.001200 NO Predicted change in Energy=-8.304920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350099 -0.010474 -0.025709 2 6 0 -0.050090 0.440754 1.285439 3 6 0 1.189301 0.475148 1.839834 4 6 0 2.289381 -0.246711 1.380898 5 6 0 2.394337 -0.959040 0.214680 6 6 0 1.583661 -0.856521 -0.941886 7 1 0 1.138716 -1.779176 -1.307209 8 6 0 1.788475 0.127213 -2.028804 9 1 0 0.938845 0.214212 -2.723758 10 1 0 2.030153 1.123724 -1.653948 11 1 0 2.664886 -0.182530 -2.657454 12 1 0 3.220204 -1.687611 0.259836 13 1 0 3.054821 -0.414224 2.144441 14 1 0 1.299365 0.820882 2.867192 15 1 0 -0.880114 0.657550 1.975444 16 6 0 -1.437962 -1.011204 -0.137173 17 1 0 -1.666731 -1.385092 -1.143251 18 1 0 -1.262502 -1.888161 0.494943 19 1 0 -2.409876 -0.574559 0.227015 20 1 0 -0.307073 0.777302 -0.766016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418704 0.000000 3 C 2.466948 1.358171 0.000000 4 C 3.000201 2.440256 1.393513 0.000000 5 C 2.913673 3.013498 2.479945 1.370581 0.000000 6 C 2.301000 3.051728 3.109152 2.503045 1.416104 7 H 2.643316 3.614301 3.871487 3.301273 2.136669 8 C 2.933402 3.803004 3.930194 3.466525 2.565197 9 H 2.998554 4.135574 4.577902 4.345642 3.482729 10 H 3.098898 3.665223 3.651602 3.339998 2.821757 11 H 4.005723 4.827627 4.778649 4.056281 2.987527 12 H 3.954919 4.034430 3.361322 2.049245 1.102230 13 H 4.057838 3.333069 2.089003 1.094055 2.111170 14 H 3.432311 2.113639 1.089546 2.080614 3.376819 15 H 2.175267 1.100930 2.081860 3.349160 4.054095 16 C 1.482340 2.461340 3.608367 4.096594 3.848771 17 H 2.207259 3.441769 4.529482 4.828879 4.303228 18 H 2.151573 2.742019 3.661325 4.011877 3.783423 19 H 2.150522 2.778437 4.081317 4.849944 4.819590 20 H 1.081895 2.094701 3.020081 3.521281 3.357717 6 7 8 9 10 6 C 0.000000 7 H 1.087534 0.000000 8 C 1.480227 2.139440 0.000000 9 H 2.176540 2.453601 1.101091 0.000000 10 H 2.151223 3.056422 1.091770 1.778386 0.000000 11 H 2.136934 2.588751 1.122158 1.772292 1.765279 12 H 2.193882 2.607030 3.252892 4.209913 3.603109 13 H 3.447514 4.177133 4.394629 5.345245 4.224097 14 H 4.171760 4.920542 4.969023 5.635312 4.589823 15 H 4.107726 4.559509 4.841139 5.058424 4.675410 16 C 3.130766 2.932241 3.909496 3.720387 4.345843 17 H 3.299240 2.837732 3.874238 3.441628 4.496879 18 H 3.351030 3.004244 4.442915 4.430117 4.952854 19 H 4.170632 4.049377 4.817402 4.532456 5.112343 20 H 2.505032 2.986432 2.531516 2.387914 2.524096 11 12 13 14 15 11 H 0.000000 12 H 3.329298 0.000000 13 H 4.823269 2.280483 0.000000 14 H 5.778685 4.096397 2.264837 0.000000 15 H 5.893768 5.025505 4.081786 2.360513 0.000000 16 C 4.885886 4.723733 5.074175 4.458218 2.749379 17 H 4.743614 5.093359 5.834772 5.454145 3.810172 18 H 5.317063 4.493345 4.851043 4.419236 2.969638 19 H 5.850390 5.739144 5.793544 4.761960 2.629690 20 H 3.651213 4.423783 4.603567 3.972750 2.803269 16 17 18 19 20 16 C 0.000000 17 H 1.097416 0.000000 18 H 1.095175 1.760727 0.000000 19 H 1.126015 1.756946 1.764597 0.000000 20 H 2.207512 2.582039 3.099606 2.689874 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2744922 2.0481623 1.3033850 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1936924648 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.010138 0.021736 -0.033686 Rot= 0.999983 0.004787 0.000224 -0.003358 Ang= 0.67 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 Symmetry not 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) = -311.958898797 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037035556 -0.017573136 -0.034301864 2 6 0.003252102 0.010228179 0.029020603 3 6 -0.023258580 0.014150088 0.016654671 4 6 0.032369102 -0.016412693 -0.020430789 5 6 0.032448204 0.001287193 0.032355814 6 6 -0.071342691 0.007721171 0.013242213 7 1 0.009252124 -0.008828039 -0.003762262 8 6 0.016840499 0.010852802 -0.019094560 9 1 0.000275374 -0.002285891 0.004752019 10 1 0.000050770 0.002713025 0.001746795 11 1 -0.007850534 0.003060506 0.005536536 12 1 -0.007336410 -0.003923253 -0.006709306 13 1 0.001132466 -0.000432816 -0.005032497 14 1 -0.005150644 0.003727545 -0.000403806 15 1 -0.000381447 -0.001380806 -0.004461071 16 6 -0.034639312 -0.003084488 0.002440897 17 1 0.006449670 0.003861247 -0.001908241 18 1 0.002761992 0.000516851 0.000728040 19 1 0.009351673 -0.004448052 -0.002458589 20 1 -0.001259916 0.000250566 -0.007914602 ------------------------------------------------------------------- Cartesian Forces: Max 0.071342691 RMS 0.016704520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041920246 RMS 0.009359478 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.23D-02 DEPred=-8.30D-03 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.01D+00 DXMaxT set to 2.09D-01 ITU= -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00339 0.00404 0.00416 0.01582 Eigenvalues --- 0.02004 0.02105 0.02638 0.02909 0.03394 Eigenvalues --- 0.04359 0.06124 0.06313 0.06933 0.07047 Eigenvalues --- 0.08417 0.13096 0.13908 0.14182 0.14859 Eigenvalues --- 0.15266 0.15510 0.15625 0.15805 0.16072 Eigenvalues --- 0.16199 0.16325 0.16699 0.18789 0.19631 Eigenvalues --- 0.21910 0.26608 0.28898 0.29643 0.31419 Eigenvalues --- 0.32419 0.33189 0.33596 0.34024 0.34054 Eigenvalues --- 0.34177 0.34298 0.34414 0.34741 0.34964 Eigenvalues --- 0.35042 0.35109 0.35421 0.40813 0.51621 Eigenvalues --- 0.53888 0.58703 1.220911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.63475665D-04 EMin= 2.46602090D-03 Quartic linear search produced a step of -0.86905. Iteration 1 RMS(Cart)= 0.11137156 RMS(Int)= 0.00748978 Iteration 2 RMS(Cart)= 0.01003383 RMS(Int)= 0.00119273 Iteration 3 RMS(Cart)= 0.00005805 RMS(Int)= 0.00119174 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00119174 Iteration 1 RMS(Cart)= 0.00014416 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68096 0.03158 0.10275 -0.01438 0.08820 2.76917 R2 4.34826 -0.03546 -0.00000 0.00000 -0.00000 4.34826 R3 2.80122 0.01402 0.05045 -0.00377 0.04668 2.84790 R4 2.04449 0.00555 0.01903 -0.00351 0.01552 2.06001 R5 2.56657 0.00850 -0.01897 0.00738 -0.01120 2.55537 R6 2.08046 -0.00278 -0.00888 0.00014 -0.00874 2.07172 R7 2.63336 0.04192 0.11881 -0.01375 0.10568 2.73904 R8 2.05894 0.00028 -0.00097 0.00022 -0.00075 2.05819 R9 2.59002 -0.01044 -0.04176 0.00896 -0.03244 2.55759 R10 2.06746 -0.00265 -0.00867 0.00107 -0.00760 2.05986 R11 2.67605 0.02272 0.10728 -0.01295 0.09417 2.77022 R12 2.08291 -0.00318 -0.01261 -0.00021 -0.01282 2.07010 R13 2.05514 0.00497 0.01106 0.00028 0.01133 2.06647 R14 2.79722 0.01600 0.06153 -0.00021 0.06132 2.85854 R15 2.08076 -0.00339 -0.00908 0.00178 -0.00730 2.07346 R16 2.06315 0.00309 0.00613 -0.00063 0.00550 2.06864 R17 2.12057 -0.01008 -0.03553 0.00209 -0.03344 2.08713 R18 2.07382 -0.00091 -0.00412 0.00011 -0.00400 2.06981 R19 2.06958 0.00045 -0.00007 -0.00033 -0.00040 2.06918 R20 2.12786 -0.01059 -0.04087 0.00400 -0.03687 2.09099 A1 2.02573 0.00326 0.01316 -0.00255 0.01069 2.03642 A2 1.97403 0.00425 0.01166 -0.00280 0.00905 1.98308 A3 2.05930 -0.00816 -0.07333 0.00546 -0.06789 1.99141 A4 2.18741 0.00450 0.02490 -0.00503 0.02143 2.20884 A5 2.07423 -0.00628 -0.05291 0.00660 -0.04638 2.02784 A6 2.01216 0.00220 0.03560 -0.00283 0.03265 2.04481 A7 2.18076 0.00158 0.03898 -0.01212 0.03312 2.21388 A8 2.07729 -0.00554 -0.02869 -0.00061 -0.02573 2.05156 A9 1.97705 0.00563 0.02878 -0.00476 0.02731 2.00436 A10 2.22674 -0.00884 -0.00553 -0.00957 -0.01144 2.21530 A11 1.98426 0.00941 0.02050 -0.00285 0.01838 2.00264 A12 2.04956 -0.00041 0.00146 0.00170 0.00401 2.05357 A13 2.23126 -0.01298 -0.02803 -0.00547 -0.03243 2.19883 A14 1.94556 0.01594 0.10234 -0.00593 0.09592 2.04148 A15 2.10627 -0.00298 -0.07425 0.01136 -0.06339 2.04288 A16 2.03437 -0.00047 -0.04564 0.00111 -0.04264 1.99173 A17 2.17562 -0.01036 -0.13701 0.01121 -0.12365 2.05197 A18 1.95387 0.00782 0.01627 -0.01084 0.00872 1.96259 A19 1.99236 -0.00588 -0.04652 0.00602 -0.04032 1.95204 A20 1.96612 -0.00005 -0.02343 0.00150 -0.02168 1.94444 A21 1.91345 0.00198 0.02241 -0.00494 0.01739 1.93083 A22 1.89167 0.00204 0.00320 -0.00121 0.00245 1.89412 A23 1.84510 0.00211 0.02821 -0.00192 0.02616 1.87126 A24 1.84565 0.00039 0.02210 -0.00012 0.02195 1.86760 A25 2.03972 -0.01034 -0.09186 0.00889 -0.08266 1.95706 A26 1.96017 -0.00202 -0.01449 0.00075 -0.01342 1.94674 A27 1.92553 0.00319 0.01010 -0.00137 0.00873 1.93426 A28 1.86474 0.00515 0.02642 -0.00483 0.02217 1.88691 A29 1.82213 0.00443 0.05040 -0.00369 0.04670 1.86883 A30 1.83602 0.00107 0.03080 -0.00099 0.02982 1.86583 D1 2.25532 0.00755 -0.09947 0.09291 -0.00626 2.24906 D2 -0.73214 0.00400 -0.19860 0.10338 -0.09573 -0.82787 D3 -1.56770 0.00340 -0.18975 0.09527 -0.09397 -1.66167 D4 1.72803 -0.00015 -0.28889 0.10574 -0.18344 1.54459 D5 -3.11979 0.00174 0.02106 -0.00478 0.01641 -3.10337 D6 -0.95588 -0.00150 -0.02455 -0.00343 -0.02829 -0.98418 D7 1.08630 0.00065 0.01140 -0.00508 0.00622 1.09252 D8 0.73748 0.00084 0.07688 -0.00375 0.07345 0.81093 D9 2.90138 -0.00240 0.03127 -0.00240 0.02875 2.93013 D10 -1.33962 -0.00025 0.06722 -0.00405 0.06326 -1.27636 D11 -0.32625 0.00268 0.20368 -0.08547 0.11921 -0.20704 D12 -3.11685 -0.00422 -0.02364 -0.02292 -0.04682 3.11952 D13 2.66606 0.00544 0.29790 -0.09486 0.20327 2.86934 D14 -0.12454 -0.00146 0.07058 -0.03231 0.03725 -0.08729 D15 0.17191 -0.00504 -0.09821 0.02474 -0.07261 0.09931 D16 -2.73462 -0.00619 -0.21957 0.07923 -0.13898 -2.87360 D17 2.98005 -0.00041 0.11516 -0.03384 0.08017 3.06022 D18 0.07352 -0.00156 -0.00620 0.02065 0.01379 0.08731 D19 0.31713 -0.00545 -0.14394 0.09648 -0.04761 0.26951 D20 -2.80939 -0.00393 -0.16396 0.09921 -0.06468 -2.87407 D21 -3.06714 -0.00319 -0.01776 0.03963 0.02205 -3.04509 D22 0.08954 -0.00167 -0.03779 0.04236 0.00498 0.09451 D23 -2.20953 -0.00729 -0.01283 -0.16842 -0.18275 -2.39228 D24 1.48010 -0.00353 0.22358 -0.16804 0.05659 1.53669 D25 0.91575 -0.00880 0.00812 -0.17152 -0.16445 0.75131 D26 -1.67781 -0.00504 0.24453 -0.17114 0.07490 -1.60291 D27 -2.90833 -0.00193 -0.13904 0.00906 -0.12951 -3.03784 D28 -0.74111 -0.00395 -0.18700 0.01353 -0.17342 -0.91453 D29 1.30892 -0.00219 -0.15956 0.01107 -0.14829 1.16062 D30 0.75968 0.00362 0.11246 0.00656 0.11901 0.87870 D31 2.92690 0.00160 0.06450 0.01103 0.07510 3.00200 D32 -1.30626 0.00335 0.09194 0.00857 0.10023 -1.20603 Item Value Threshold Converged? Maximum Force 0.042844 0.000450 NO RMS Force 0.008529 0.000300 NO Maximum Displacement 0.293172 0.001800 NO RMS Displacement 0.111705 0.001200 NO Predicted change in Energy=-5.750795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400324 -0.061804 -0.039473 2 6 0 -0.040097 0.437198 1.290404 3 6 0 1.191229 0.424376 1.849178 4 6 0 2.357425 -0.288214 1.366404 5 6 0 2.463391 -0.986626 0.211966 6 6 0 1.545071 -0.910503 -0.928150 7 1 0 1.293856 -1.880939 -1.365131 8 6 0 1.819320 0.142531 -1.978910 9 1 0 1.021471 0.186455 -2.730852 10 1 0 1.929762 1.135079 -1.530608 11 1 0 2.760545 -0.077020 -2.513445 12 1 0 3.314693 -1.670031 0.121148 13 1 0 3.167602 -0.380387 2.089791 14 1 0 1.297424 0.854905 2.843971 15 1 0 -0.866921 0.804063 1.909804 16 6 0 -1.565361 -1.015029 -0.111798 17 1 0 -1.745255 -1.370105 -1.132208 18 1 0 -1.410646 -1.888427 0.530219 19 1 0 -2.496457 -0.524935 0.230569 20 1 0 -0.409030 0.710895 -0.808365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465380 0.000000 3 C 2.517223 1.352242 0.000000 4 C 3.103697 2.506015 1.449437 0.000000 5 C 3.019831 3.075346 2.507944 1.353416 0.000000 6 C 2.301000 3.041552 3.101718 2.512398 1.465937 7 H 2.817245 3.768959 3.956866 3.336051 2.157509 8 C 2.954656 3.772622 3.889498 3.415586 2.547502 9 H 3.053957 4.166569 4.589346 4.335619 3.480723 10 H 3.014186 3.510768 3.531782 3.255970 2.796955 11 H 4.013959 4.751556 4.663328 3.906449 2.888521 12 H 4.051364 4.130641 3.446988 2.091995 1.095448 13 H 4.167176 3.405408 2.147461 1.090032 2.095153 14 H 3.469431 2.092132 1.089150 2.147912 3.417333 15 H 2.183373 1.096305 2.093757 3.447428 4.144900 16 C 1.507043 2.530130 3.676425 4.254597 4.041840 17 H 2.171304 3.470296 4.553215 4.923976 4.434700 18 H 2.163758 2.804428 3.722696 4.178307 3.990325 19 H 2.163605 2.843000 4.137646 4.990625 4.981325 20 H 1.090108 2.148453 3.115358 3.658021 3.489048 6 7 8 9 10 6 C 0.000000 7 H 1.093530 0.000000 8 C 1.512676 2.178823 0.000000 9 H 2.174214 2.492691 1.097228 0.000000 10 H 2.166875 3.086766 1.094679 1.779176 0.000000 11 H 2.164539 2.593053 1.104461 1.772304 1.767866 12 H 2.193051 2.517397 3.151471 4.103574 3.537651 13 H 3.467218 4.207026 4.318060 5.307145 4.115358 14 H 4.172157 5.020099 4.903064 5.621533 4.428916 15 H 4.100174 4.754303 4.772380 5.048084 4.446059 16 C 3.217475 3.239717 4.035110 3.872300 4.341874 17 H 3.328532 3.090535 3.963731 3.554337 4.465470 18 H 3.437942 3.302536 4.566531 4.566718 4.954486 19 H 4.221995 4.330298 4.894205 4.653161 5.044681 20 H 2.542006 3.150780 2.580457 2.453024 2.484254 11 12 13 14 15 11 H 0.000000 12 H 3.128234 0.000000 13 H 4.631146 2.358044 0.000000 14 H 5.631263 4.225925 2.364805 0.000000 15 H 5.787914 5.177483 4.208645 2.357889 0.000000 16 C 5.035993 4.929322 5.258394 4.519819 2.807808 17 H 4.886933 5.221488 5.957935 5.478920 3.840874 18 H 5.472104 4.748038 5.066242 4.495883 3.073824 19 H 5.946958 5.923908 5.963151 4.809091 2.690995 20 H 3.684334 4.516517 4.731015 4.033892 2.758040 16 17 18 19 20 16 C 0.000000 17 H 1.095298 0.000000 18 H 1.094964 1.773214 0.000000 19 H 1.106503 1.770813 1.768583 0.000000 20 H 2.191146 2.494180 3.090553 2.638941 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2947745 1.9269781 1.2639126 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.7238502168 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.006092 -0.004380 -0.015764 Rot= 0.999995 0.002715 -0.001084 -0.001215 Ang= 0.36 deg. B after Tr= -0.003918 -0.025739 0.017987 Rot= 0.999994 -0.002178 -0.001308 0.002277 Ang= -0.39 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.972242428 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042244782 -0.018934671 -0.020226661 2 6 0.000296214 0.000933946 0.001326958 3 6 0.000115581 0.002262926 0.000970774 4 6 0.002095265 -0.000191572 -0.001299175 5 6 0.002379224 0.000596538 0.000432453 6 6 -0.043802987 0.016853865 0.021408006 7 1 0.000173911 -0.000309435 0.000058343 8 6 0.002003519 0.001853440 -0.001663339 9 1 -0.000019828 -0.000417539 0.000893814 10 1 0.000212120 0.000238405 0.000188767 11 1 -0.001478320 0.000316594 0.000623254 12 1 -0.001377829 -0.000769368 -0.000338947 13 1 -0.000177742 -0.000557887 -0.000594519 14 1 -0.000816093 0.000128562 0.000037076 15 1 -0.000095880 -0.001590014 -0.000073503 16 6 -0.004961906 0.000273999 0.000186401 17 1 0.000776724 0.000646313 -0.000280047 18 1 0.000347276 0.000043391 0.000148042 19 1 0.001523174 -0.000944507 -0.000364427 20 1 0.000562793 -0.000432986 -0.001433270 ------------------------------------------------------------------- Cartesian Forces: Max 0.043802987 RMS 0.009387022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049612710 RMS 0.005653072 Search for a local minimum. Step number 8 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -1.08D-03 DEPred=-5.75D-04 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 3.5219D-01 1.6624D+00 Trust test= 1.88D+00 RLast= 5.54D-01 DXMaxT set to 3.52D-01 ITU= 1 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00297 0.00399 0.00410 0.01568 Eigenvalues --- 0.02014 0.02101 0.02632 0.02845 0.03554 Eigenvalues --- 0.04519 0.06746 0.06782 0.06985 0.07008 Eigenvalues --- 0.08572 0.12841 0.13438 0.14086 0.15132 Eigenvalues --- 0.15371 0.15579 0.15918 0.16036 0.16102 Eigenvalues --- 0.16200 0.16367 0.17149 0.19250 0.20608 Eigenvalues --- 0.21873 0.27176 0.28774 0.29635 0.31645 Eigenvalues --- 0.32398 0.33243 0.33564 0.34039 0.34059 Eigenvalues --- 0.34206 0.34313 0.34410 0.34836 0.34962 Eigenvalues --- 0.35057 0.35108 0.36078 0.49998 0.51655 Eigenvalues --- 0.54895 0.59360 1.345361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68995293D-03 EMin= 9.44643863D-04 Quartic linear search produced a step of 1.00742. Iteration 1 RMS(Cart)= 0.09009907 RMS(Int)= 0.03591824 Iteration 2 RMS(Cart)= 0.07665842 RMS(Int)= 0.00292898 Iteration 3 RMS(Cart)= 0.00401161 RMS(Int)= 0.00165673 Iteration 4 RMS(Cart)= 0.00000631 RMS(Int)= 0.00165673 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165673 Iteration 1 RMS(Cart)= 0.00034753 RMS(Int)= 0.00002602 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00002635 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76917 0.00326 -0.03026 -0.01654 -0.04640 2.72277 R2 4.34826 -0.04961 -0.00000 0.00000 0.00000 4.34826 R3 2.84790 0.00179 -0.01146 -0.00149 -0.01294 2.83496 R4 2.06001 0.00070 -0.00643 -0.00175 -0.00817 2.05183 R5 2.55537 0.00177 0.01070 0.00821 0.01800 2.57336 R6 2.07172 -0.00050 0.00149 -0.00004 0.00145 2.07317 R7 2.73904 0.00173 -0.03126 -0.01488 -0.04763 2.69140 R8 2.05819 0.00001 0.00037 -0.00020 0.00017 2.05836 R9 2.55759 -0.00211 0.01573 0.00803 0.02293 2.58052 R10 2.05986 -0.00048 0.00239 -0.00021 0.00218 2.06204 R11 2.77022 -0.00121 -0.02949 -0.02362 -0.05279 2.71743 R12 2.07010 -0.00056 0.00170 -0.00142 0.00028 2.07038 R13 2.06647 0.00021 -0.00140 -0.00020 -0.00160 2.06487 R14 2.85854 0.00149 -0.00955 0.00190 -0.00765 2.85089 R15 2.07346 -0.00061 0.00317 0.00042 0.00359 2.07705 R16 2.06864 0.00032 -0.00157 -0.00024 -0.00181 2.06683 R17 2.08713 -0.00162 0.00750 -0.00212 0.00538 2.09251 R18 2.06981 -0.00008 0.00074 -0.00010 0.00064 2.07046 R19 2.06918 0.00010 -0.00033 0.00004 -0.00029 2.06889 R20 2.09099 -0.00181 0.01024 -0.00100 0.00923 2.10022 A1 2.03642 0.00064 -0.00449 0.00571 0.00114 2.03756 A2 1.98308 0.00071 -0.00439 0.00254 -0.00199 1.98109 A3 1.99141 -0.00124 0.01661 -0.00150 0.01508 2.00649 A4 2.20884 0.00062 -0.00727 0.00733 -0.00287 2.20597 A5 2.02784 -0.00078 0.01460 -0.00169 0.01384 2.04169 A6 2.04481 0.00015 -0.00838 -0.00656 -0.01394 2.03087 A7 2.21388 -0.00295 -0.01182 -0.00757 -0.02929 2.18459 A8 2.05156 0.00063 0.00734 -0.00513 -0.00116 2.05040 A9 2.00436 0.00227 -0.00585 0.00110 -0.00793 1.99643 A10 2.21530 -0.00536 -0.00512 -0.00765 -0.02114 2.19416 A11 2.00264 0.00329 -0.00525 -0.00139 -0.00811 1.99453 A12 2.05357 0.00198 0.00234 -0.00122 -0.00072 2.05286 A13 2.19883 -0.00538 -0.00018 -0.00453 -0.00722 2.19160 A14 2.04148 0.00366 -0.02201 -0.00140 -0.02248 2.01900 A15 2.04288 0.00172 0.02221 0.00598 0.02907 2.07194 A16 1.99173 0.00027 0.00995 0.00224 0.01162 2.00335 A17 2.05197 -0.00117 0.03426 0.00703 0.04053 2.09250 A18 1.96259 0.00098 -0.01007 -0.00664 -0.01791 1.94468 A19 1.95204 -0.00114 0.01331 -0.00162 0.01162 1.96366 A20 1.94444 0.00011 0.00531 0.00139 0.00662 1.95105 A21 1.93083 0.00037 -0.00846 -0.00101 -0.00943 1.92140 A22 1.89412 0.00040 -0.00124 -0.00020 -0.00161 1.89251 A23 1.87126 0.00034 -0.00635 0.00021 -0.00608 1.86518 A24 1.86760 -0.00003 -0.00351 0.00132 -0.00217 1.86543 A25 1.95706 -0.00147 0.02321 -0.00138 0.02172 1.97878 A26 1.94674 -0.00030 0.00327 0.00109 0.00426 1.95100 A27 1.93426 0.00051 -0.00291 0.00125 -0.00166 1.93259 A28 1.88691 0.00075 -0.00830 -0.00146 -0.00995 1.87696 A29 1.86883 0.00054 -0.01138 -0.00050 -0.01188 1.85694 A30 1.86583 0.00008 -0.00566 0.00099 -0.00467 1.86116 D1 2.24906 0.00122 0.10899 0.17478 0.28351 2.53257 D2 -0.82787 0.00141 0.13378 0.19260 0.32673 -0.50114 D3 -1.66167 0.00080 0.12530 0.18191 0.30686 -1.35481 D4 1.54459 0.00099 0.15008 0.19973 0.35008 1.89467 D5 -3.10337 0.00023 -0.00788 -0.00358 -0.01148 -3.11486 D6 -0.98418 -0.00007 -0.00004 -0.00567 -0.00559 -0.98976 D7 1.09252 0.00017 -0.00695 -0.00288 -0.00979 1.08273 D8 0.81093 -0.00019 -0.01512 -0.01250 -0.02774 0.78319 D9 2.93013 -0.00049 -0.00728 -0.01458 -0.02184 2.90829 D10 -1.27636 -0.00025 -0.01420 -0.01179 -0.02604 -1.30241 D11 -0.20704 0.00003 -0.11601 -0.09488 -0.21075 -0.41779 D12 3.11952 0.00011 -0.01976 -0.01555 -0.03541 3.08411 D13 2.86934 -0.00019 -0.14055 -0.11268 -0.25283 2.61650 D14 -0.08729 -0.00011 -0.04429 -0.03335 -0.07750 -0.16478 D15 0.09931 -0.00022 0.04070 -0.01574 0.02431 0.12361 D16 -2.87360 0.00019 0.11452 0.05787 0.17092 -2.70268 D17 3.06022 -0.00043 -0.05273 -0.09377 -0.14558 2.91464 D18 0.08731 -0.00002 0.02109 -0.02015 0.00103 0.08834 D19 0.26951 -0.00041 0.11889 0.07916 0.19775 0.46727 D20 -2.87407 0.00032 0.12490 0.11448 0.23889 -2.63518 D21 -3.04509 -0.00074 0.04280 0.00362 0.04606 -2.99903 D22 0.09451 -0.00002 0.04882 0.03894 0.08720 0.18171 D23 -2.39228 0.00005 -0.16924 -0.09130 -0.25949 -2.65177 D24 1.53669 -0.00049 -0.20217 -0.09136 -0.29354 1.24315 D25 0.75131 -0.00067 -0.17508 -0.12664 -0.30171 0.44960 D26 -1.60291 -0.00122 -0.20801 -0.12669 -0.33576 -1.93867 D27 -3.03784 0.00036 0.03071 0.03362 0.06407 -2.97377 D28 -0.91453 0.00015 0.04207 0.03321 0.07517 -0.83936 D29 1.16062 0.00043 0.03557 0.03510 0.07052 1.23114 D30 0.87870 0.00011 -0.01046 0.02990 0.01951 0.89821 D31 3.00200 -0.00011 0.00089 0.02949 0.03062 3.03262 D32 -1.20603 0.00018 -0.00560 0.03138 0.02596 -1.18007 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.523006 0.001800 NO RMS Displacement 0.138260 0.001200 NO Predicted change in Energy=-1.482756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359079 -0.141221 -0.042737 2 6 0 -0.009163 0.353653 1.264412 3 6 0 1.250222 0.517297 1.755914 4 6 0 2.404417 -0.184843 1.305065 5 6 0 2.457328 -1.023894 0.228997 6 6 0 1.602370 -0.958664 -0.925407 7 1 0 1.440399 -1.914223 -1.430014 8 6 0 1.761740 0.167673 -1.916327 9 1 0 0.947432 0.197558 -2.653952 10 1 0 1.814474 1.140766 -1.419804 11 1 0 2.704718 0.044601 -2.483582 12 1 0 3.199085 -1.827896 0.289888 13 1 0 3.200193 -0.263527 2.047518 14 1 0 1.349507 0.955706 2.748072 15 1 0 -0.832959 0.527301 1.967816 16 6 0 -1.603007 -0.974323 -0.138471 17 1 0 -1.802290 -1.343241 -1.150700 18 1 0 -1.562742 -1.842573 0.527212 19 1 0 -2.495699 -0.384294 0.161784 20 1 0 -0.239249 0.595626 -0.831168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440826 0.000000 3 C 2.501727 1.361765 0.000000 4 C 3.074960 2.473256 1.424230 0.000000 5 C 2.963967 3.008870 2.482710 1.365551 0.000000 6 C 2.301000 3.019027 3.080901 2.493408 1.438004 7 H 2.882047 3.808467 4.012305 3.376498 2.139894 8 C 2.846687 3.645242 3.724143 3.303736 2.550704 9 H 2.939419 4.036460 4.431797 4.235900 3.476079 10 H 2.874741 3.339194 3.285160 3.087100 2.795990 11 H 3.921620 4.637685 4.506919 3.807449 2.925913 12 H 3.951714 4.000214 3.383376 2.088470 1.095596 13 H 4.129473 3.360674 2.120638 1.091187 2.106425 14 H 3.451250 2.099928 1.089237 2.120367 3.389959 15 H 2.171130 1.097074 2.093954 3.380383 4.031834 16 C 1.500194 2.504384 3.735578 4.332034 4.077231 17 H 2.180664 3.453624 4.607368 5.006900 4.488863 18 H 2.160613 2.789352 3.871881 4.369379 4.113409 19 H 2.160107 2.818372 4.169657 5.035673 4.994605 20 H 1.085783 2.122014 2.986243 3.487347 3.319385 6 7 8 9 10 6 C 0.000000 7 H 1.092683 0.000000 8 C 1.508627 2.161956 0.000000 9 H 2.180289 2.490113 1.099127 0.000000 10 H 2.167262 3.077824 1.093721 1.778910 0.000000 11 H 2.156297 2.558418 1.107309 1.772138 1.767975 12 H 2.186780 2.461400 3.303883 4.223577 3.695018 13 H 3.445946 4.232600 4.238768 5.233675 3.989309 14 H 4.150085 5.069631 4.748426 5.469763 4.197813 15 H 4.063208 4.761768 4.684908 4.963795 4.342950 16 C 3.300600 3.437123 3.973217 3.769044 4.218364 17 H 3.433710 3.304401 3.946056 3.492106 4.395872 18 H 3.592956 3.585348 4.589570 4.536840 4.908847 19 H 4.278558 4.513022 4.769591 4.485763 4.837853 20 H 2.411692 3.078827 2.316176 2.211156 2.204869 11 12 13 14 15 11 H 0.000000 12 H 3.382718 0.000000 13 H 4.568512 2.352981 0.000000 14 H 5.480594 4.148741 2.324295 0.000000 15 H 5.706408 4.961832 4.110727 2.357008 0.000000 16 C 5.009416 4.896138 5.324895 4.557903 2.698942 17 H 4.900592 5.227231 6.034834 5.515379 3.763465 18 H 5.553154 4.767760 5.243116 4.609097 2.867791 19 H 5.850320 5.876306 6.001147 4.823909 2.618676 20 H 3.420678 4.353432 4.566699 3.932525 2.862074 16 17 18 19 20 16 C 0.000000 17 H 1.095638 0.000000 18 H 1.094812 1.766948 0.000000 19 H 1.111389 1.767204 1.769329 0.000000 20 H 2.191896 2.510858 3.088956 2.652879 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3838893 1.9227597 1.2880430 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.4371649427 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.49D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.017274 -0.008372 -0.017963 Rot= 0.999984 0.004581 -0.002212 -0.002543 Ang= 0.65 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 Symmetry not 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) = -311.973580051 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024633032 -0.005470894 -0.008128254 2 6 -0.006248063 0.001299782 -0.003150269 3 6 0.002844232 0.001909855 0.007430836 4 6 0.005406583 -0.000768535 0.001880079 5 6 0.005293198 -0.000372646 -0.003835814 6 6 -0.026536666 0.005588864 0.014993223 7 1 -0.000319183 -0.001348058 0.001122798 8 6 0.005149828 0.005036298 -0.005021973 9 1 0.000553643 -0.000963166 0.001917844 10 1 0.000621380 0.000746883 0.000211367 11 1 -0.003332428 0.000158129 0.001844102 12 1 -0.003008126 -0.000970152 -0.002151979 13 1 0.000621542 0.000461412 -0.001898591 14 1 -0.001310939 0.001558341 -0.000240897 15 1 0.000647653 -0.001799324 -0.001220824 16 6 -0.011993381 -0.000977762 -0.000568771 17 1 0.002273330 0.001046429 -0.000573893 18 1 0.000583219 -0.000154047 0.000427974 19 1 0.004071125 -0.002645338 -0.001052892 20 1 0.000050023 -0.002336072 -0.001984067 ------------------------------------------------------------------- Cartesian Forces: Max 0.026536666 RMS 0.006016749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027847698 RMS 0.004080362 Search for a local minimum. Step number 9 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.34D-03 DEPred=-1.48D-03 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 5.9231D-01 3.0998D+00 Trust test= 9.02D-01 RLast= 1.03D+00 DXMaxT set to 5.92D-01 ITU= 1 1 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00315 0.00404 0.00423 0.01572 Eigenvalues --- 0.02060 0.02244 0.02716 0.02965 0.03537 Eigenvalues --- 0.04668 0.06599 0.06679 0.06962 0.07042 Eigenvalues --- 0.08628 0.12975 0.13615 0.13904 0.15125 Eigenvalues --- 0.15316 0.15615 0.15707 0.16020 0.16140 Eigenvalues --- 0.16225 0.16367 0.17200 0.19258 0.20530 Eigenvalues --- 0.22026 0.27500 0.29590 0.29702 0.31696 Eigenvalues --- 0.32461 0.33266 0.33871 0.34049 0.34077 Eigenvalues --- 0.34249 0.34329 0.34446 0.34844 0.34967 Eigenvalues --- 0.35068 0.35133 0.36001 0.49711 0.51648 Eigenvalues --- 0.54574 0.65287 1.309541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45189835D-03 EMin= 1.49114736D-03 Quartic linear search produced a step of -0.07427. Iteration 1 RMS(Cart)= 0.07175951 RMS(Int)= 0.00177188 Iteration 2 RMS(Cart)= 0.00267024 RMS(Int)= 0.00010730 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00010728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010728 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72277 0.00231 0.00345 -0.02449 -0.02103 2.70173 R2 4.34826 -0.02785 -0.00000 0.00000 0.00000 4.34826 R3 2.83496 0.00583 0.00096 0.00624 0.00720 2.84216 R4 2.05183 -0.00014 0.00061 -0.00477 -0.00417 2.04766 R5 2.57336 0.01114 -0.00134 0.01826 0.01689 2.59025 R6 2.07317 -0.00155 -0.00011 -0.00146 -0.00157 2.07160 R7 2.69140 0.00829 0.00354 -0.00657 -0.00308 2.68833 R8 2.05836 0.00029 -0.00001 0.00033 0.00032 2.05868 R9 2.58052 0.00259 -0.00170 0.01411 0.01238 2.59290 R10 2.06204 -0.00087 -0.00016 -0.00047 -0.00064 2.06141 R11 2.71743 -0.00348 0.00392 -0.02817 -0.02424 2.69320 R12 2.07038 -0.00144 -0.00002 -0.00205 -0.00207 2.06831 R13 2.06487 0.00071 0.00012 0.00074 0.00085 2.06573 R14 2.85089 0.00472 0.00057 0.00543 0.00599 2.85689 R15 2.07705 -0.00172 -0.00027 -0.00116 -0.00143 2.07562 R16 2.06683 0.00079 0.00013 0.00021 0.00034 2.06718 R17 2.09251 -0.00380 -0.00040 -0.00435 -0.00475 2.08776 R18 2.07046 -0.00024 -0.00005 -0.00010 -0.00015 2.07031 R19 2.06889 0.00040 0.00002 0.00034 0.00036 2.06926 R20 2.10022 -0.00496 -0.00069 -0.00517 -0.00586 2.09436 A1 2.03756 0.00429 -0.00009 0.01598 0.01578 2.05335 A2 1.98109 0.00082 0.00015 0.00902 0.00909 1.99018 A3 2.00649 -0.00355 -0.00112 -0.00510 -0.00641 2.00007 A4 2.20597 0.00222 0.00021 0.00683 0.00693 2.21290 A5 2.04169 -0.00211 -0.00103 -0.00049 -0.00152 2.04017 A6 2.03087 -0.00016 0.00104 -0.00839 -0.00735 2.02351 A7 2.18459 -0.00152 0.00218 -0.00508 -0.00274 2.18185 A8 2.05040 -0.00076 0.00009 -0.00391 -0.00343 2.04697 A9 1.99643 0.00253 0.00059 0.00240 0.00336 1.99980 A10 2.19416 -0.00629 0.00157 -0.01182 -0.01019 2.18397 A11 1.99453 0.00415 0.00060 0.00168 0.00255 1.99708 A12 2.05286 0.00201 0.00005 0.00322 0.00354 2.05640 A13 2.19160 -0.00617 0.00054 -0.00187 -0.00172 2.18989 A14 2.01900 0.00628 0.00167 0.00295 0.00434 2.02333 A15 2.07194 -0.00016 -0.00216 -0.00277 -0.00520 2.06675 A16 2.00335 0.00094 -0.00086 0.00232 0.00146 2.00481 A17 2.09250 -0.00469 -0.00301 0.00581 0.00282 2.09532 A18 1.94468 0.00291 0.00133 0.00063 0.00199 1.94667 A19 1.96366 -0.00205 -0.00086 -0.00125 -0.00212 1.96155 A20 1.95105 0.00077 -0.00049 0.00518 0.00470 1.95575 A21 1.92140 0.00003 0.00070 -0.00543 -0.00473 1.91667 A22 1.89251 0.00070 0.00012 0.00174 0.00186 1.89437 A23 1.86518 0.00075 0.00045 -0.00067 -0.00023 1.86495 A24 1.86543 -0.00011 0.00016 0.00031 0.00047 1.86590 A25 1.97878 -0.00359 -0.00161 -0.00721 -0.00882 1.96996 A26 1.95100 -0.00024 -0.00032 0.00106 0.00074 1.95174 A27 1.93259 0.00078 0.00012 0.00390 0.00402 1.93662 A28 1.87696 0.00158 0.00074 0.00029 0.00102 1.87798 A29 1.85694 0.00150 0.00088 0.00045 0.00134 1.85829 A30 1.86116 0.00027 0.00035 0.00190 0.00224 1.86340 D1 2.53257 0.00022 -0.02106 0.12437 0.10321 2.63578 D2 -0.50114 0.00081 -0.02427 0.14862 0.12427 -0.37687 D3 -1.35481 0.00050 -0.02279 0.14595 0.12324 -1.23157 D4 1.89467 0.00110 -0.02600 0.17020 0.14430 2.03897 D5 -3.11486 0.00134 0.00085 0.01125 0.01207 -3.10279 D6 -0.98976 0.00059 0.00042 0.00711 0.00750 -0.98227 D7 1.08273 0.00129 0.00073 0.01279 0.01349 1.09622 D8 0.78319 -0.00084 0.00206 -0.01674 -0.01466 0.76853 D9 2.90829 -0.00160 0.00162 -0.02088 -0.01923 2.88906 D10 -1.30241 -0.00089 0.00193 -0.01520 -0.01323 -1.31564 D11 -0.41779 0.00111 0.01565 -0.05344 -0.03779 -0.45558 D12 3.08411 -0.00027 0.00263 -0.03179 -0.02915 3.05495 D13 2.61650 0.00041 0.01878 -0.07714 -0.05836 2.55814 D14 -0.16478 -0.00097 0.00576 -0.05549 -0.04973 -0.21451 D15 0.12361 -0.00034 -0.00181 -0.03379 -0.03558 0.08803 D16 -2.70268 -0.00043 -0.01269 -0.00919 -0.02182 -2.72451 D17 2.91464 0.00044 0.01081 -0.05594 -0.04520 2.86944 D18 0.08834 0.00035 -0.00008 -0.03134 -0.03144 0.05690 D19 0.46727 -0.00028 -0.01469 0.03703 0.02226 0.48952 D20 -2.63518 0.00134 -0.01774 0.08866 0.07100 -2.56418 D21 -2.99903 0.00009 -0.00342 0.01133 0.00781 -2.99122 D22 0.18171 0.00171 -0.00648 0.06296 0.05655 0.23826 D23 -2.65177 0.00162 0.01927 0.01501 0.03418 -2.61758 D24 1.24315 0.00137 0.02180 0.00335 0.02509 1.26825 D25 0.44960 0.00007 0.02241 -0.03793 -0.01547 0.43413 D26 -1.93867 -0.00018 0.02494 -0.04959 -0.02456 -1.96322 D27 -2.97377 0.00005 -0.00476 0.05423 0.04949 -2.92428 D28 -0.83936 0.00003 -0.00558 0.05943 0.05386 -0.78550 D29 1.23114 0.00040 -0.00524 0.05955 0.05432 1.28546 D30 0.89821 0.00044 -0.00145 0.04235 0.04090 0.93911 D31 3.03262 0.00042 -0.00227 0.04756 0.04528 3.07789 D32 -1.18007 0.00079 -0.00193 0.04768 0.04573 -1.13433 Item Value Threshold Converged? Maximum Force 0.011584 0.000450 NO RMS Force 0.002651 0.000300 NO Maximum Displacement 0.295921 0.001800 NO RMS Displacement 0.071204 0.001200 NO Predicted change in Energy=-7.893972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353819 -0.150045 -0.023705 2 6 0 -0.007241 0.297968 1.289002 3 6 0 1.255752 0.513715 1.775964 4 6 0 2.433305 -0.130530 1.304678 5 6 0 2.490602 -0.985320 0.232896 6 6 0 1.616784 -0.960104 -0.892688 7 1 0 1.445897 -1.931587 -1.363816 8 6 0 1.738105 0.141612 -1.920812 9 1 0 0.880607 0.170135 -2.606595 10 1 0 1.845345 1.126438 -1.456870 11 1 0 2.638296 -0.021545 -2.540174 12 1 0 3.224290 -1.794322 0.304662 13 1 0 3.248302 -0.166634 2.028854 14 1 0 1.339733 0.935709 2.776800 15 1 0 -0.821621 0.370706 2.019240 16 6 0 -1.625897 -0.937215 -0.179323 17 1 0 -1.795330 -1.273551 -1.208119 18 1 0 -1.638108 -1.822681 0.464754 19 1 0 -2.507054 -0.326080 0.100645 20 1 0 -0.180251 0.584812 -0.800880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429697 0.000000 3 C 2.504017 1.370704 0.000000 4 C 3.087562 2.477927 1.422601 0.000000 5 C 2.975610 3.000234 2.480528 1.372103 0.000000 6 C 2.301000 2.996660 3.069884 2.486628 1.425178 7 H 2.865094 3.757655 3.984203 3.367439 2.129864 8 C 2.839053 3.656992 3.746636 3.310764 2.544541 9 H 2.880563 3.997536 4.411984 4.218926 3.462640 10 H 2.918851 3.414419 3.342793 3.090601 2.780502 11 H 3.911761 4.665141 4.563658 3.851855 2.939489 12 H 3.951497 3.973587 3.371484 2.096162 1.094501 13 H 4.145907 3.370726 2.120633 1.090850 2.114195 14 H 3.448160 2.105847 1.089405 2.121298 3.389144 15 H 2.159548 1.096245 2.096453 3.369923 4.000082 16 C 1.504007 2.510319 3.772564 4.396603 4.137366 17 H 2.177856 3.450007 4.626896 5.049951 4.530873 18 H 2.164648 2.799332 3.943658 4.488346 4.219144 19 H 2.163995 2.837374 4.203648 5.088721 5.042682 20 H 1.083577 2.116558 2.950810 3.431583 3.266108 6 7 8 9 10 6 C 0.000000 7 H 1.093135 0.000000 8 C 1.511799 2.166514 0.000000 9 H 2.181027 2.506250 1.098369 0.000000 10 H 2.173522 3.085407 1.093904 1.779636 0.000000 11 H 2.153738 2.540451 1.104795 1.769357 1.766404 12 H 2.171092 2.442405 3.302926 4.222246 3.679038 13 H 3.439019 4.227758 4.239761 5.216012 3.973738 14 H 4.139565 5.037594 4.780884 5.456908 4.268019 15 H 4.024450 4.678382 4.704115 4.933170 4.446030 16 C 3.320300 3.439144 3.938675 3.660660 4.235600 17 H 3.440969 3.311012 3.872439 3.346730 4.367647 18 H 3.630566 3.587006 4.576919 4.443920 4.952211 19 H 4.288908 4.510888 4.725082 4.364817 4.845518 20 H 2.371609 3.048527 2.265119 2.134944 2.196980 11 12 13 14 15 11 H 0.000000 12 H 3.402824 0.000000 13 H 4.611851 2.371241 0.000000 14 H 5.556330 4.137159 2.327492 0.000000 15 H 5.736998 4.898624 4.105253 2.358936 0.000000 16 C 4.959375 4.949059 5.406261 4.587097 2.681640 17 H 4.795719 5.268424 6.094381 5.530734 3.750671 18 H 5.528229 4.865115 5.391280 4.671381 2.809630 19 H 5.791484 5.919937 6.071864 4.853007 2.647112 20 H 3.367049 4.298069 4.508552 3.902982 2.900047 16 17 18 19 20 16 C 0.000000 17 H 1.095560 0.000000 18 H 1.095004 1.767701 0.000000 19 H 1.108289 1.765535 1.768461 0.000000 20 H 2.189244 2.495564 3.085968 2.656404 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4016933 1.9191295 1.2708818 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.3681044500 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.48D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.004898 -0.000096 0.008662 Rot= 0.999999 0.000195 -0.000085 -0.001633 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 Symmetry not 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) = -311.974508011 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020566338 -0.002625165 -0.005315902 2 6 -0.005204486 0.000560590 -0.000603021 3 6 0.002395616 0.000113967 0.004345671 4 6 0.003574891 0.000965360 0.001490714 5 6 0.004671689 -0.000214238 0.001124239 6 6 -0.024215120 0.003425026 0.006872826 7 1 0.001185967 -0.000902969 -0.000046810 8 6 0.003063561 0.003286414 -0.004240443 9 1 0.000598103 -0.000581674 0.001048276 10 1 0.000236875 0.000457885 0.000676380 11 1 -0.001981720 0.000232001 0.001511550 12 1 -0.002005834 -0.001039696 -0.000944971 13 1 0.000575569 0.000175260 -0.001678036 14 1 -0.000970263 0.001136388 -0.000351774 15 1 0.000507739 -0.000620508 -0.000783083 16 6 -0.008159874 -0.001521903 -0.000925866 17 1 0.001901922 0.000586745 -0.000354269 18 1 0.000398556 -0.000178629 0.000344117 19 1 0.003263481 -0.001721023 -0.000723332 20 1 -0.000403009 -0.001533834 -0.001446266 ------------------------------------------------------------------- Cartesian Forces: Max 0.024215120 RMS 0.004743050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021280355 RMS 0.002913901 Search for a local minimum. Step number 10 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.28D-04 DEPred=-7.89D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 9.9615D-01 9.6854D-01 Trust test= 1.18D+00 RLast= 3.23D-01 DXMaxT set to 9.69D-01 ITU= 1 1 1 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00376 0.00412 0.00643 0.01636 Eigenvalues --- 0.01998 0.02173 0.02645 0.02952 0.03554 Eigenvalues --- 0.04082 0.06644 0.06670 0.06898 0.07075 Eigenvalues --- 0.08565 0.12408 0.13306 0.13900 0.14530 Eigenvalues --- 0.15131 0.15318 0.15644 0.15753 0.16047 Eigenvalues --- 0.16201 0.16376 0.16653 0.19342 0.20164 Eigenvalues --- 0.21851 0.24298 0.28367 0.29808 0.31711 Eigenvalues --- 0.32695 0.33035 0.33288 0.34012 0.34060 Eigenvalues --- 0.34188 0.34364 0.34465 0.34861 0.34988 Eigenvalues --- 0.35050 0.35102 0.36314 0.43823 0.51805 Eigenvalues --- 0.53514 0.55903 1.373391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.05550415D-03 EMin= 1.56376572D-03 Quartic linear search produced a step of 0.31719. Iteration 1 RMS(Cart)= 0.10037575 RMS(Int)= 0.00330886 Iteration 2 RMS(Cart)= 0.00488131 RMS(Int)= 0.00034743 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00034737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034737 Iteration 1 RMS(Cart)= 0.00003976 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70173 0.00036 -0.00667 -0.01840 -0.02503 2.67671 R2 4.34826 -0.02128 0.00000 0.00000 -0.00000 4.34826 R3 2.84216 0.00385 0.00229 0.02337 0.02566 2.86782 R4 2.04766 -0.00007 -0.00132 -0.00684 -0.00816 2.03950 R5 2.59025 0.00549 0.00536 0.02746 0.03271 2.62297 R6 2.07160 -0.00094 -0.00050 -0.00517 -0.00566 2.06594 R7 2.68833 0.00475 -0.00098 0.01575 0.01460 2.70293 R8 2.05868 0.00004 0.00010 0.00020 0.00030 2.05898 R9 2.59290 0.00334 0.00393 0.01487 0.01871 2.61161 R10 2.06141 -0.00069 -0.00020 -0.00311 -0.00331 2.05809 R11 2.69320 0.00349 -0.00769 -0.00872 -0.01637 2.67683 R12 2.06831 -0.00064 -0.00066 -0.00475 -0.00540 2.06290 R13 2.06573 0.00064 0.00027 0.00154 0.00181 2.06754 R14 2.85689 0.00331 0.00190 0.02145 0.02335 2.88024 R15 2.07562 -0.00114 -0.00045 -0.00521 -0.00566 2.06995 R16 2.06718 0.00072 0.00011 0.00231 0.00241 2.06959 R17 2.08776 -0.00250 -0.00151 -0.01422 -0.01573 2.07203 R18 2.07031 -0.00014 -0.00005 -0.00115 -0.00120 2.06911 R19 2.06926 0.00034 0.00012 0.00046 0.00058 2.06983 R20 2.09436 -0.00373 -0.00186 -0.01949 -0.02135 2.07301 A1 2.05335 0.00415 0.00501 0.02853 0.03264 2.08599 A2 1.99018 0.00020 0.00288 0.03285 0.03520 2.02538 A3 2.00007 -0.00275 -0.00203 -0.01845 -0.02195 1.97813 A4 2.21290 -0.00315 0.00220 -0.00029 0.00097 2.21387 A5 2.04017 0.00119 -0.00048 -0.00181 -0.00280 2.03737 A6 2.02351 0.00189 -0.00233 -0.00425 -0.00707 2.01645 A7 2.18185 -0.00260 -0.00087 0.00410 0.00250 2.18434 A8 2.04697 0.00033 -0.00109 -0.00427 -0.00535 2.04162 A9 1.99980 0.00239 0.00107 0.01276 0.01389 2.01369 A10 2.18397 -0.00223 -0.00323 -0.01558 -0.01937 2.16459 A11 1.99708 0.00228 0.00081 0.01515 0.01620 2.01327 A12 2.05640 -0.00012 0.00112 0.00634 0.00766 2.06406 A13 2.18989 -0.00005 -0.00054 -0.00966 -0.01077 2.17912 A14 2.02333 0.00189 0.00138 0.02458 0.02574 2.04907 A15 2.06675 -0.00187 -0.00165 -0.01657 -0.01838 2.04836 A16 2.00481 0.00058 0.00046 0.00022 0.00072 2.00553 A17 2.09532 -0.00387 0.00089 -0.03184 -0.03097 2.06435 A18 1.94667 0.00217 0.00063 0.01951 0.02006 1.96673 A19 1.96155 -0.00087 -0.00067 -0.00779 -0.00848 1.95307 A20 1.95575 -0.00036 0.00149 -0.00325 -0.00176 1.95399 A21 1.91667 -0.00002 -0.00150 -0.00412 -0.00564 1.91103 A22 1.89437 0.00066 0.00059 0.00721 0.00780 1.90217 A23 1.86495 0.00045 -0.00007 0.00558 0.00547 1.87042 A24 1.86590 0.00023 0.00015 0.00338 0.00353 1.86943 A25 1.96996 -0.00271 -0.00280 -0.03662 -0.03957 1.93039 A26 1.95174 -0.00003 0.00024 -0.00387 -0.00382 1.94793 A27 1.93662 -0.00000 0.00128 0.00804 0.00932 1.94594 A28 1.87798 0.00113 0.00032 0.00984 0.00986 1.88784 A29 1.85829 0.00142 0.00043 0.01541 0.01588 1.87416 A30 1.86340 0.00044 0.00071 0.01051 0.01118 1.87459 D1 2.63578 -0.00108 0.03274 -0.12878 -0.09685 2.53893 D2 -0.37687 -0.00054 0.03942 -0.06671 -0.02805 -0.40492 D3 -1.23157 -0.00023 0.03909 -0.08159 -0.04174 -1.27331 D4 2.03897 0.00031 0.04577 -0.01952 0.02706 2.06603 D5 -3.10279 0.00128 0.00383 0.05117 0.05453 -3.04826 D6 -0.98227 0.00076 0.00238 0.03451 0.03666 -0.94561 D7 1.09622 0.00129 0.00428 0.05064 0.05462 1.15084 D8 0.76853 -0.00079 -0.00465 -0.01705 -0.02150 0.74703 D9 2.88906 -0.00130 -0.00610 -0.03371 -0.03937 2.84969 D10 -1.31564 -0.00077 -0.00420 -0.01758 -0.02141 -1.33705 D11 -0.45558 0.00039 -0.01199 0.03691 0.02483 -0.43075 D12 3.05495 -0.00053 -0.00925 -0.00660 -0.01581 3.03914 D13 2.55814 -0.00018 -0.01851 -0.02448 -0.04299 2.51515 D14 -0.21451 -0.00110 -0.01577 -0.06799 -0.08363 -0.29815 D15 0.08803 -0.00070 -0.01129 0.03209 0.02066 0.10870 D16 -2.72451 -0.00056 -0.00692 0.00964 0.00257 -2.72194 D17 2.86944 -0.00015 -0.01434 0.07144 0.05719 2.92663 D18 0.05690 -0.00001 -0.00997 0.04900 0.03910 0.09600 D19 0.48952 0.00014 0.00706 0.02855 0.03531 0.52483 D20 -2.56418 0.00061 0.02252 0.05181 0.07455 -2.48963 D21 -2.99122 0.00038 0.00248 0.05299 0.05513 -2.93609 D22 0.23826 0.00084 0.01794 0.07625 0.09438 0.33264 D23 -2.61758 -0.00061 0.01084 -0.11412 -0.10342 -2.72100 D24 1.26825 -0.00011 0.00796 -0.10673 -0.09908 1.16917 D25 0.43413 -0.00091 -0.00491 -0.13603 -0.14063 0.29350 D26 -1.96322 -0.00041 -0.00779 -0.12864 -0.13629 -2.09951 D27 -2.92428 -0.00043 0.01570 0.01736 0.03302 -2.89126 D28 -0.78550 -0.00048 0.01708 0.01861 0.03565 -0.74985 D29 1.28546 -0.00043 0.01723 0.01808 0.03525 1.32071 D30 0.93911 0.00057 0.01297 0.03112 0.04415 0.98326 D31 3.07789 0.00052 0.01436 0.03237 0.04678 3.12467 D32 -1.13433 0.00056 0.01451 0.03183 0.04638 -1.08795 Item Value Threshold Converged? Maximum Force 0.005832 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.307526 0.001800 NO RMS Displacement 0.100288 0.001200 NO Predicted change in Energy=-1.233548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376263 -0.146415 -0.021024 2 6 0 -0.007552 0.365222 1.247290 3 6 0 1.281575 0.553471 1.726144 4 6 0 2.438392 -0.159130 1.279139 5 6 0 2.438527 -1.046228 0.219427 6 6 0 1.584532 -0.961289 -0.907514 7 1 0 1.412320 -1.908336 -1.427598 8 6 0 1.766890 0.210462 -1.865009 9 1 0 0.914256 0.319905 -2.543890 10 1 0 1.921414 1.154607 -1.331967 11 1 0 2.654945 0.041204 -2.485460 12 1 0 3.061554 -1.937957 0.310753 13 1 0 3.261113 -0.206233 1.991209 14 1 0 1.382964 1.050381 2.690484 15 1 0 -0.804657 0.461924 1.989224 16 6 0 -1.624297 -1.000315 -0.148799 17 1 0 -1.719302 -1.394010 -1.166069 18 1 0 -1.606022 -1.847692 0.544973 19 1 0 -2.531175 -0.421107 0.064461 20 1 0 -0.221517 0.513019 -0.861261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416453 0.000000 3 C 2.508159 1.388015 0.000000 4 C 3.100462 2.501719 1.430328 0.000000 5 C 2.964882 3.005328 2.483500 1.382004 0.000000 6 C 2.301000 2.989572 3.053266 2.480723 1.416516 7 H 2.877820 3.786836 4.002959 3.382155 2.123446 8 C 2.849692 3.585944 3.639995 3.236229 2.524924 9 H 2.871889 3.901900 4.292163 4.143430 3.438843 10 H 2.947973 3.316112 3.181635 2.968341 2.741880 11 H 3.911121 4.596444 4.459392 3.776141 2.923313 12 H 3.890794 3.949828 3.373258 2.119040 1.091642 13 H 4.157302 3.400609 2.136815 1.089097 2.126370 14 H 3.446661 2.117967 1.089564 2.137460 3.408241 15 H 2.143523 1.093249 2.104745 3.377468 3.990607 16 C 1.517584 2.535276 3.791274 4.387715 4.079736 17 H 2.161337 3.442279 4.600309 4.978995 4.396373 18 H 2.174167 2.818749 3.936872 4.443819 4.136025 19 H 2.174031 2.895872 4.271774 5.122564 5.011260 20 H 1.079257 2.124526 2.992588 3.479685 3.267257 6 7 8 9 10 6 C 0.000000 7 H 1.094095 0.000000 8 C 1.524155 2.192340 0.000000 9 H 2.183679 2.541503 1.095373 0.000000 10 H 2.184185 3.106436 1.095181 1.783214 0.000000 11 H 2.154226 2.542419 1.096472 1.763827 1.763032 12 H 2.149336 2.396396 3.320511 4.225850 3.682716 13 H 3.432729 4.243045 4.156531 5.133388 3.832776 14 H 4.127109 5.070845 4.648158 5.305841 4.059667 15 H 4.015576 4.712514 4.640171 4.850149 4.352192 16 C 3.297539 3.417730 3.988923 3.731447 4.314585 17 H 3.342069 3.184335 3.900818 3.430966 4.447222 18 H 3.615946 3.606259 4.628233 4.537769 4.997950 19 H 4.263282 4.470933 4.753429 4.384471 4.925285 20 H 2.331852 2.975419 2.247846 2.039243 2.285903 11 12 13 14 15 11 H 0.000000 12 H 3.449814 0.000000 13 H 4.524294 2.421286 0.000000 14 H 5.424645 4.172642 2.365482 0.000000 15 H 5.671741 4.850183 4.120306 2.371441 0.000000 16 C 4.985646 4.800788 5.392350 4.616330 2.716817 17 H 4.789016 5.033236 6.015293 5.520154 3.773186 18 H 5.559433 4.674320 5.336196 4.683598 2.839432 19 H 5.797557 5.800009 6.108120 4.937789 2.732274 20 H 3.336864 4.261390 4.558795 3.934210 2.909970 16 17 18 19 20 16 C 0.000000 17 H 1.094924 0.000000 18 H 1.095309 1.773788 0.000000 19 H 1.096990 1.766318 1.766902 0.000000 20 H 2.183019 2.443978 3.076898 2.657832 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4259626 1.8915428 1.3005398 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.6610612248 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.55D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.006761 0.006652 -0.005862 Rot= 0.999999 0.000480 -0.001061 0.000846 Ang= 0.16 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 Symmetry not 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) = -311.974816346 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010111582 -0.009463011 -0.011524198 2 6 0.007009388 -0.000679474 0.005858319 3 6 0.001706542 -0.001015310 -0.003737723 4 6 -0.005870859 0.002608349 -0.000181407 5 6 0.000944896 -0.000966137 0.004257933 6 6 -0.015084508 0.009411450 0.004231581 7 1 -0.000600542 0.001041948 -0.000274795 8 6 -0.001738455 -0.001510336 0.001769141 9 1 -0.000403582 0.000598476 -0.001069789 10 1 -0.000873726 -0.001044556 0.000406521 11 1 0.001603132 -0.000501593 -0.001275643 12 1 0.001649060 -0.000080222 0.001224971 13 1 -0.000033688 -0.000170392 0.000174501 14 1 -0.000312689 -0.000714478 0.000067722 15 1 -0.000402782 -0.000305400 0.001330644 16 6 0.003709434 0.000617077 0.000005736 17 1 -0.000464895 -0.000337500 0.000185870 18 1 -0.000029468 0.000131785 -0.000175513 19 1 -0.002164743 0.001508578 0.000488074 20 1 0.001245903 0.000870747 -0.001761943 ------------------------------------------------------------------- Cartesian Forces: Max 0.015084508 RMS 0.003816401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016763670 RMS 0.002465493 Search for a local minimum. Step number 11 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -3.08D-04 DEPred=-1.23D-03 R= 2.50D-01 Trust test= 2.50D-01 RLast= 3.72D-01 DXMaxT set to 9.69D-01 ITU= 0 1 1 1 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00397 0.00432 0.00705 0.01722 Eigenvalues --- 0.02143 0.02236 0.02627 0.02919 0.03515 Eigenvalues --- 0.04011 0.06719 0.06856 0.06951 0.07146 Eigenvalues --- 0.08581 0.12353 0.13390 0.13938 0.14722 Eigenvalues --- 0.15200 0.15428 0.15627 0.15789 0.16052 Eigenvalues --- 0.16194 0.16362 0.16866 0.19296 0.20248 Eigenvalues --- 0.22058 0.25581 0.28832 0.29820 0.31651 Eigenvalues --- 0.32877 0.33250 0.33677 0.34023 0.34063 Eigenvalues --- 0.34196 0.34390 0.34532 0.34974 0.35003 Eigenvalues --- 0.35069 0.35102 0.38574 0.44890 0.52204 Eigenvalues --- 0.53485 0.56359 1.359641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.89630118D-04 EMin= 1.38487601D-03 Quartic linear search produced a step of -0.41777. Iteration 1 RMS(Cart)= 0.09054966 RMS(Int)= 0.00254871 Iteration 2 RMS(Cart)= 0.00464196 RMS(Int)= 0.00023697 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00023690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023690 Iteration 1 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67671 0.00642 0.01046 -0.01513 -0.00461 2.67210 R2 4.34826 -0.01676 0.00000 0.00000 0.00000 4.34826 R3 2.86782 -0.00199 -0.01072 0.00545 -0.00526 2.86255 R4 2.03950 0.00208 0.00341 -0.00303 0.00038 2.03988 R5 2.62297 -0.00446 -0.01367 0.01768 0.00385 2.62682 R6 2.06594 0.00117 0.00237 -0.00031 0.00206 2.06800 R7 2.70293 -0.00755 -0.00610 -0.01813 -0.02451 2.67842 R8 2.05898 -0.00030 -0.00013 -0.00025 -0.00037 2.05861 R9 2.61161 -0.00280 -0.00782 0.01450 0.00654 2.61815 R10 2.05809 0.00010 0.00138 -0.00078 0.00060 2.05870 R11 2.67683 0.00395 0.00684 -0.01077 -0.00387 2.67296 R12 2.06290 0.00111 0.00226 -0.00048 0.00178 2.06468 R13 2.06754 -0.00068 -0.00076 0.00009 -0.00067 2.06687 R14 2.88024 -0.00195 -0.00975 0.00579 -0.00396 2.87627 R15 2.06995 0.00104 0.00237 0.00005 0.00242 2.07237 R16 2.06959 -0.00083 -0.00101 -0.00037 -0.00138 2.06822 R17 2.07203 0.00210 0.00657 -0.00275 0.00382 2.07586 R18 2.06911 -0.00001 0.00050 -0.00040 0.00010 2.06921 R19 2.06983 -0.00021 -0.00024 0.00009 -0.00015 2.06969 R20 2.07301 0.00268 0.00892 -0.00395 0.00497 2.07798 A1 2.08599 -0.00201 -0.01364 0.01585 0.00255 2.08854 A2 2.02538 0.00090 -0.01470 0.01510 0.00059 2.02596 A3 1.97813 0.00067 0.00917 -0.00758 0.00215 1.98028 A4 2.21387 0.00225 -0.00041 0.00356 0.00294 2.21681 A5 2.03737 -0.00054 0.00117 0.00305 0.00469 2.04207 A6 2.01645 -0.00153 0.00295 -0.00999 -0.00656 2.00988 A7 2.18434 -0.00029 -0.00104 -0.00691 -0.00907 2.17528 A8 2.04162 0.00007 0.00223 -0.00527 -0.00290 2.03872 A9 2.01369 0.00010 -0.00580 0.00295 -0.00275 2.01094 A10 2.16459 -0.00064 0.00809 -0.01456 -0.00759 2.15700 A11 2.01327 0.00041 -0.00677 0.00466 -0.00199 2.01129 A12 2.06406 0.00011 -0.00320 -0.00028 -0.00340 2.06067 A13 2.17912 -0.00187 0.00450 -0.00733 -0.00316 2.17596 A14 2.04907 -0.00070 -0.01075 0.00093 -0.00954 2.03953 A15 2.04836 0.00257 0.00768 0.00362 0.01153 2.05990 A16 2.00553 0.00002 -0.00030 0.00339 0.00307 2.00860 A17 2.06435 0.00190 0.01294 0.00182 0.01474 2.07909 A18 1.96673 -0.00143 -0.00838 -0.00168 -0.01007 1.95666 A19 1.95307 0.00129 0.00354 0.00608 0.00964 1.96271 A20 1.95399 -0.00155 0.00074 -0.00522 -0.00448 1.94951 A21 1.91103 -0.00000 0.00235 -0.00664 -0.00428 1.90676 A22 1.90217 -0.00009 -0.00326 0.00220 -0.00105 1.90112 A23 1.87042 -0.00042 -0.00228 -0.00040 -0.00266 1.86776 A24 1.86943 0.00080 -0.00147 0.00409 0.00261 1.87204 A25 1.93039 0.00091 0.01653 -0.01027 0.00632 1.93671 A26 1.94793 -0.00007 0.00159 0.00026 0.00193 1.94986 A27 1.94594 -0.00031 -0.00389 0.00165 -0.00225 1.94369 A28 1.88784 -0.00037 -0.00412 0.00028 -0.00372 1.88412 A29 1.87416 -0.00025 -0.00663 0.00401 -0.00264 1.87152 A30 1.87459 0.00005 -0.00467 0.00459 -0.00007 1.87452 D1 2.53893 0.00180 0.04046 0.12498 0.16574 2.70467 D2 -0.40492 0.00085 0.01172 0.14749 0.15954 -0.24539 D3 -1.27331 0.00143 0.01744 0.15749 0.17460 -1.09871 D4 2.06603 0.00048 -0.01130 0.18000 0.16839 2.23442 D5 -3.04826 -0.00010 -0.02278 0.04291 0.02032 -3.02794 D6 -0.94561 0.00001 -0.01532 0.03645 0.02123 -0.92438 D7 1.15084 -0.00019 -0.02282 0.04361 0.02092 1.17176 D8 0.74703 0.00015 0.00898 0.00336 0.01225 0.75929 D9 2.84969 0.00025 0.01645 -0.00310 0.01316 2.86285 D10 -1.33705 0.00005 0.00895 0.00406 0.01286 -1.32420 D11 -0.43075 -0.00103 -0.01037 -0.06801 -0.07821 -0.50896 D12 3.03914 -0.00062 0.00661 -0.03479 -0.02814 3.01100 D13 2.51515 -0.00000 0.01796 -0.08903 -0.07102 2.44413 D14 -0.29815 0.00041 0.03494 -0.05580 -0.02095 -0.31910 D15 0.10870 -0.00059 -0.00863 -0.03838 -0.04703 0.06167 D16 -2.72194 -0.00017 -0.00107 -0.00130 -0.00240 -2.72435 D17 2.92663 -0.00100 -0.02389 -0.07247 -0.09639 2.83024 D18 0.09600 -0.00058 -0.01633 -0.03539 -0.05177 0.04423 D19 0.52483 -0.00012 -0.01475 0.08038 0.06559 0.59042 D20 -2.48963 -0.00032 -0.03115 0.10668 0.07535 -2.41428 D21 -2.93609 -0.00050 -0.02303 0.04301 0.01999 -2.91609 D22 0.33264 -0.00071 -0.03943 0.06932 0.02976 0.36239 D23 -2.72100 0.00001 0.04321 -0.05653 -0.01315 -2.73415 D24 1.16917 0.00002 0.04139 -0.06034 -0.01877 1.15040 D25 0.29350 0.00000 0.05875 -0.08300 -0.02442 0.26908 D26 -2.09951 0.00001 0.05694 -0.08681 -0.03005 -2.12956 D27 -2.89126 0.00025 -0.01379 -0.00019 -0.01399 -2.90525 D28 -0.74985 -0.00005 -0.01489 0.00333 -0.01157 -0.76142 D29 1.32071 -0.00003 -0.01473 0.00084 -0.01387 1.30684 D30 0.98326 -0.00028 -0.01845 -0.00593 -0.02438 0.95888 D31 3.12467 -0.00059 -0.01954 -0.00241 -0.02196 3.10271 D32 -1.08795 -0.00056 -0.01938 -0.00490 -0.02427 -1.11222 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.386467 0.001800 NO RMS Displacement 0.089869 0.001200 NO Predicted change in Energy=-6.778001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361632 -0.167395 -0.007063 2 6 0 0.006341 0.280162 1.282790 3 6 0 1.291039 0.549592 1.740181 4 6 0 2.464939 -0.088166 1.266754 5 6 0 2.472014 -1.012195 0.234460 6 6 0 1.606097 -0.976505 -0.883410 7 1 0 1.452479 -1.937886 -1.381829 8 6 0 1.725165 0.170933 -1.876318 9 1 0 0.867112 0.226614 -2.556970 10 1 0 1.839449 1.134279 -1.369632 11 1 0 2.618854 0.021235 -2.497288 12 1 0 3.108437 -1.890938 0.362953 13 1 0 3.305755 -0.087053 1.959467 14 1 0 1.376087 1.006172 2.725586 15 1 0 -0.767595 0.257414 2.056147 16 6 0 -1.652443 -0.937933 -0.193322 17 1 0 -1.740758 -1.312399 -1.218481 18 1 0 -1.714377 -1.795064 0.485664 19 1 0 -2.529379 -0.302707 -0.001904 20 1 0 -0.139887 0.503324 -0.823272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414012 0.000000 3 C 2.509632 1.390053 0.000000 4 C 3.101353 2.486087 1.417360 0.000000 5 C 2.966744 2.974681 2.470035 1.385464 0.000000 6 C 2.301000 2.971675 3.051469 2.479912 1.414468 7 H 2.883682 3.756494 3.995066 3.385488 2.123381 8 C 2.821933 3.598090 3.662091 3.239336 2.532382 9 H 2.857811 3.935423 4.330073 4.156081 3.449991 10 H 2.897535 3.335437 3.211471 2.972565 2.753289 11 H 3.888457 4.602310 4.471956 3.768776 2.924378 12 H 3.892158 3.896508 3.340042 2.116822 1.092582 13 H 4.162142 3.388049 2.124261 1.089415 2.127595 14 H 3.444459 2.117772 1.089368 2.123998 3.388299 15 H 2.145251 1.094338 2.103134 3.345421 3.927533 16 C 1.514799 2.532632 3.822990 4.450479 4.147247 17 H 2.163459 3.441650 4.627362 5.036172 4.466387 18 H 2.173017 2.811199 4.012947 4.581516 4.266364 19 H 2.171972 2.901731 4.284491 5.157396 5.056992 20 H 1.079460 2.122894 2.936150 3.391635 3.199628 6 7 8 9 10 6 C 0.000000 7 H 1.093743 0.000000 8 C 1.522057 2.183116 0.000000 9 H 2.189611 2.531536 1.096651 0.000000 10 H 2.178594 3.096465 1.094453 1.782994 0.000000 11 H 2.150759 2.538274 1.098495 1.764749 1.765771 12 H 2.155605 2.405964 3.343514 4.246588 3.710002 13 H 3.429565 4.245524 4.156690 5.142332 3.837266 14 H 4.124169 5.054124 4.690096 5.363969 4.123339 15 H 3.974665 4.644109 4.656781 4.894289 4.393351 16 C 3.331035 3.471743 3.933230 3.645704 4.227420 17 H 3.380316 3.258018 3.826963 3.310755 4.339005 18 H 3.683742 3.679254 4.612435 4.473130 4.965164 19 H 4.281730 4.520309 4.673211 4.283071 4.798152 20 H 2.289535 2.967680 2.167443 2.023938 2.148111 11 12 13 14 15 11 H 0.000000 12 H 3.475208 0.000000 13 H 4.510679 2.416981 0.000000 14 H 5.458295 4.120233 2.346423 0.000000 15 H 5.679576 4.744043 4.089032 2.367310 0.000000 16 C 4.946942 4.887089 5.471950 4.633743 2.696651 17 H 4.734991 5.133258 6.088360 5.535897 3.759594 18 H 5.565414 4.825328 5.503738 4.734464 2.752359 19 H 5.730286 5.868608 6.159730 4.940145 2.766441 20 H 3.262727 4.206094 4.468180 3.891713 2.957287 16 17 18 19 20 16 C 0.000000 17 H 1.094976 0.000000 18 H 1.095231 1.771375 0.000000 19 H 1.099622 1.766765 1.768920 0.000000 20 H 2.182175 2.452719 3.078136 2.652170 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4523410 1.8951492 1.2827705 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.9567720302 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.57D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.006188 -0.004012 0.006890 Rot= 0.999999 0.000571 -0.000628 -0.001261 Ang= 0.17 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 Symmetry not 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) = -311.975183500 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007417435 -0.000577873 -0.001836774 2 6 -0.000808110 -0.001315608 -0.000648747 3 6 0.001092489 -0.001792702 -0.000347044 4 6 -0.001848242 0.000768129 0.002469283 5 6 -0.000777243 -0.000408487 -0.002848385 6 6 -0.007160250 0.002942109 0.002671387 7 1 -0.000017121 0.000146778 0.000097525 8 6 0.000562218 -0.000654436 0.000579772 9 1 -0.000111710 -0.000083216 -0.000026818 10 1 0.000059365 -0.000099250 -0.000073496 11 1 0.000582718 0.000017018 -0.000493691 12 1 0.000414818 0.000092450 0.000320565 13 1 0.000342888 0.000076531 -0.000150845 14 1 0.000006669 0.000816272 -0.000394300 15 1 -0.000314324 0.000709330 -0.000083608 16 6 0.002256515 -0.001330160 0.000149812 17 1 -0.000215419 -0.000277698 -0.000017676 18 1 -0.000234650 -0.000019186 0.000035050 19 1 -0.000260316 0.000630331 -0.000061618 20 1 -0.000987729 0.000359667 0.000659608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007417435 RMS 0.001657183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007394717 RMS 0.001121330 Search for a local minimum. Step number 12 out of a maximum of 92 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -3.67D-04 DEPred=-6.78D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 1.6289D+00 1.1904D+00 Trust test= 5.42D-01 RLast= 3.97D-01 DXMaxT set to 1.19D+00 ITU= 1 0 1 1 1 -1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00375 0.00509 0.00815 0.01726 Eigenvalues --- 0.02138 0.02281 0.02522 0.02961 0.03493 Eigenvalues --- 0.03830 0.06690 0.06832 0.06931 0.07171 Eigenvalues --- 0.08689 0.12220 0.13453 0.13862 0.14750 Eigenvalues --- 0.15210 0.15369 0.15617 0.15695 0.16053 Eigenvalues --- 0.16210 0.16355 0.16828 0.19142 0.20275 Eigenvalues --- 0.22102 0.25388 0.28832 0.29767 0.31610 Eigenvalues --- 0.32832 0.33238 0.33709 0.34017 0.34060 Eigenvalues --- 0.34142 0.34366 0.34532 0.34961 0.35004 Eigenvalues --- 0.35045 0.35088 0.36700 0.45460 0.52203 Eigenvalues --- 0.53448 0.56544 1.390181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.77698456D-04 EMin= 2.97944850D-03 Quartic linear search produced a step of -0.29858. Iteration 1 RMS(Cart)= 0.03055090 RMS(Int)= 0.00041959 Iteration 2 RMS(Cart)= 0.00058746 RMS(Int)= 0.00005784 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005784 Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67210 -0.00246 0.00138 0.01186 0.01322 2.68532 R2 4.34826 -0.00739 -0.00000 0.00000 -0.00000 4.34826 R3 2.86255 -0.00082 0.00157 -0.00230 -0.00072 2.86183 R4 2.03988 -0.00048 -0.00011 0.00279 0.00268 2.04256 R5 2.62682 -0.00097 -0.00115 -0.00658 -0.00768 2.61914 R6 2.06800 0.00015 -0.00061 0.00130 0.00068 2.06868 R7 2.67842 -0.00135 0.00732 -0.00086 0.00654 2.68496 R8 2.05861 -0.00001 0.00011 -0.00041 -0.00030 2.05831 R9 2.61815 0.00236 -0.00195 -0.00377 -0.00567 2.61247 R10 2.05870 0.00017 -0.00018 0.00000 -0.00018 2.05852 R11 2.67296 -0.00011 0.00116 0.01218 0.01332 2.68627 R12 2.06468 0.00021 -0.00053 0.00136 0.00083 2.06551 R13 2.06687 -0.00017 0.00020 -0.00031 -0.00011 2.06676 R14 2.87627 -0.00052 0.00118 -0.00242 -0.00124 2.87503 R15 2.07237 0.00010 -0.00072 0.00064 -0.00008 2.07229 R16 2.06822 -0.00012 0.00041 -0.00046 -0.00004 2.06817 R17 2.07586 0.00075 -0.00114 0.00232 0.00118 2.07703 R18 2.06921 0.00013 -0.00003 0.00014 0.00011 2.06932 R19 2.06969 0.00005 0.00004 -0.00006 -0.00002 2.06967 R20 2.07798 0.00056 -0.00149 0.00239 0.00090 2.07889 A1 2.08854 0.00037 -0.00076 -0.00438 -0.00516 2.08338 A2 2.02596 -0.00032 -0.00017 -0.00025 -0.00044 2.02552 A3 1.98028 0.00016 -0.00064 0.00017 -0.00049 1.97979 A4 2.21681 -0.00253 -0.00088 0.00126 0.00047 2.21728 A5 2.04207 0.00132 -0.00140 -0.00056 -0.00208 2.03998 A6 2.00988 0.00116 0.00196 0.00256 0.00440 2.01429 A7 2.17528 -0.00162 0.00271 0.00317 0.00610 2.18137 A8 2.03872 0.00067 0.00087 -0.00037 0.00034 2.03906 A9 2.01094 0.00086 0.00082 0.00239 0.00305 2.01400 A10 2.15700 0.00035 0.00227 0.00539 0.00788 2.16489 A11 2.01129 -0.00014 0.00059 0.00150 0.00194 2.01322 A12 2.06067 -0.00020 0.00101 -0.00237 -0.00150 2.05916 A13 2.17596 0.00156 0.00094 0.00095 0.00198 2.17794 A14 2.03953 -0.00133 0.00285 -0.00180 0.00095 2.04049 A15 2.05990 -0.00021 -0.00344 0.00235 -0.00118 2.05872 A16 2.00860 0.00049 -0.00092 -0.00092 -0.00185 2.00675 A17 2.07909 -0.00097 -0.00440 -0.00273 -0.00714 2.07195 A18 1.95666 -0.00007 0.00301 -0.00109 0.00190 1.95856 A19 1.96271 -0.00018 -0.00288 0.00033 -0.00255 1.96016 A20 1.94951 0.00003 0.00134 -0.00342 -0.00209 1.94742 A21 1.90676 0.00022 0.00128 0.00203 0.00331 1.91007 A22 1.90112 0.00007 0.00031 -0.00048 -0.00017 1.90095 A23 1.86776 -0.00003 0.00079 0.00015 0.00095 1.86870 A24 1.87204 -0.00011 -0.00078 0.00161 0.00083 1.87287 A25 1.93671 0.00047 -0.00189 0.00144 -0.00045 1.93627 A26 1.94986 0.00033 -0.00058 0.00040 -0.00018 1.94968 A27 1.94369 -0.00062 0.00067 -0.00287 -0.00220 1.94149 A28 1.88412 -0.00026 0.00111 0.00020 0.00131 1.88543 A29 1.87152 -0.00003 0.00079 0.00044 0.00123 1.87275 A30 1.87452 0.00010 0.00002 0.00044 0.00046 1.87498 D1 2.70467 -0.00144 -0.04949 -0.00970 -0.05920 2.64547 D2 -0.24539 -0.00129 -0.04764 -0.03133 -0.07896 -0.32435 D3 -1.09871 -0.00107 -0.05213 -0.01647 -0.06861 -1.16732 D4 2.23442 -0.00092 -0.05028 -0.03810 -0.08837 2.14605 D5 -3.02794 0.00013 -0.00607 0.02019 0.01413 -3.01382 D6 -0.92438 0.00035 -0.00634 0.02171 0.01537 -0.90901 D7 1.17176 0.00027 -0.00625 0.02057 0.01432 1.18608 D8 0.75929 -0.00006 -0.00366 0.02688 0.02322 0.78251 D9 2.86285 0.00016 -0.00393 0.02840 0.02447 2.88732 D10 -1.32420 0.00008 -0.00384 0.02726 0.02342 -1.30077 D11 -0.50896 -0.00039 0.02335 0.00920 0.03250 -0.47646 D12 3.01100 -0.00035 0.00840 -0.00746 0.00091 3.01192 D13 2.44413 -0.00052 0.02121 0.03019 0.05140 2.49553 D14 -0.31910 -0.00048 0.00626 0.01353 0.01982 -0.29928 D15 0.06167 0.00036 0.01404 -0.01074 0.00332 0.06499 D16 -2.72435 0.00039 0.00072 -0.02449 -0.02379 -2.74813 D17 2.83024 0.00029 0.02878 0.00515 0.03397 2.86421 D18 0.04423 0.00032 0.01546 -0.00860 0.00686 0.05109 D19 0.59042 0.00072 -0.01958 -0.01593 -0.03547 0.55495 D20 -2.41428 0.00055 -0.02250 -0.02918 -0.05165 -2.46593 D21 -2.91609 0.00071 -0.00597 -0.00104 -0.00699 -2.92308 D22 0.36239 0.00054 -0.00888 -0.01429 -0.02317 0.33922 D23 -2.73415 0.00030 0.00393 0.04071 0.04462 -2.68953 D24 1.15040 0.00103 0.00561 0.04737 0.05295 1.20335 D25 0.26908 0.00039 0.00729 0.05380 0.06111 0.33019 D26 -2.12956 0.00112 0.00897 0.06046 0.06945 -2.06011 D27 -2.90525 -0.00021 0.00418 -0.01987 -0.01569 -2.92094 D28 -0.76142 -0.00024 0.00345 -0.02281 -0.01935 -0.78077 D29 1.30684 -0.00021 0.00414 -0.02161 -0.01747 1.28937 D30 0.95888 0.00026 0.00728 -0.01350 -0.00622 0.95265 D31 3.10271 0.00024 0.00656 -0.01644 -0.00988 3.09283 D32 -1.11222 0.00027 0.00725 -0.01524 -0.00800 -1.12022 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.120969 0.001800 NO RMS Displacement 0.030538 0.001200 NO Predicted change in Energy=-2.036601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369924 -0.151408 -0.008717 2 6 0 -0.001189 0.298040 1.287931 3 6 0 1.281801 0.533237 1.756532 4 6 0 2.454293 -0.112245 1.279720 5 6 0 2.470221 -1.010457 0.228930 6 6 0 1.593620 -0.966128 -0.889243 7 1 0 1.421384 -1.928490 -1.379486 8 6 0 1.741652 0.170674 -1.889456 9 1 0 0.889722 0.233734 -2.577053 10 1 0 1.864391 1.135279 -1.387214 11 1 0 2.638994 0.004425 -2.501991 12 1 0 3.133745 -1.873603 0.325936 13 1 0 3.296842 -0.118382 1.970149 14 1 0 1.369340 0.994324 2.739442 15 1 0 -0.790013 0.321428 2.046598 16 6 0 -1.643680 -0.951798 -0.183007 17 1 0 -1.728074 -1.335386 -1.205180 18 1 0 -1.683500 -1.804369 0.503320 19 1 0 -2.532690 -0.332783 0.008569 20 1 0 -0.179237 0.535391 -0.821269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421008 0.000000 3 C 2.512576 1.385990 0.000000 4 C 3.104481 2.489536 1.420822 0.000000 5 C 2.976721 2.990237 2.475663 1.382461 0.000000 6 C 2.301000 2.980205 3.057034 2.484809 1.421515 7 H 2.871552 3.754499 3.989260 3.381867 2.128343 8 C 2.845991 3.626224 3.692715 3.260610 2.532478 9 H 2.886415 3.966857 4.361581 4.176396 3.452467 10 H 2.923693 3.367159 3.253460 3.002805 2.753749 11 H 3.910791 4.628205 4.500737 3.788016 2.918287 12 H 3.918372 3.933099 3.356960 2.115121 1.093020 13 H 4.166794 3.393499 2.128527 1.089320 2.123899 14 H 3.448205 2.114248 1.089209 2.128945 3.396139 15 H 2.150435 1.094700 2.102716 3.361800 3.963202 16 C 1.514416 2.534468 3.811244 4.431456 4.134890 17 H 2.162845 3.444679 4.617666 5.016273 4.448363 18 H 2.172544 2.804623 3.978436 4.537335 4.237805 19 H 2.170426 2.905719 4.284356 5.151161 5.053407 20 H 1.080877 2.129968 2.963055 3.430608 3.242252 6 7 8 9 10 6 C 0.000000 7 H 1.093683 0.000000 8 C 1.521401 2.183834 0.000000 9 H 2.187200 2.528248 1.096608 0.000000 10 H 2.176512 3.095641 1.094429 1.782830 0.000000 11 H 2.153076 2.545338 1.099119 1.765834 1.766797 12 H 2.161517 2.417366 3.320385 4.231294 3.687751 13 H 3.434496 4.244277 4.171177 5.157059 3.859464 14 H 4.130500 5.050853 4.716324 5.391998 4.158633 15 H 3.994831 4.657302 4.682369 4.920097 4.415799 16 C 3.313470 3.432216 3.953781 3.681721 4.255886 17 H 3.357055 3.209554 3.843884 3.346196 4.363843 18 H 3.658059 3.633273 4.621454 4.501559 4.980279 19 H 4.270085 4.484158 4.703824 4.326579 4.841253 20 H 2.324264 2.990703 2.227971 2.077606 2.203764 11 12 13 14 15 11 H 0.000000 12 H 3.430589 0.000000 13 H 4.521934 2.410568 0.000000 14 H 5.483114 4.142841 2.354822 0.000000 15 H 5.705107 4.814012 4.111163 2.365508 0.000000 16 C 4.963199 4.892089 5.453386 4.626703 2.705733 17 H 4.748483 5.125551 6.067420 5.530060 3.768163 18 H 5.566649 4.821007 5.458750 4.706672 2.774715 19 H 5.758727 5.880759 6.154445 4.944159 2.760159 20 H 3.324030 4.253843 4.505836 3.909907 2.939982 16 17 18 19 20 16 C 0.000000 17 H 1.095035 0.000000 18 H 1.095221 1.772259 0.000000 19 H 1.100099 1.767995 1.769595 0.000000 20 H 2.182591 2.458880 3.080880 2.642177 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4269740 1.8981761 1.2784422 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.3539419163 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.003179 0.000817 0.002883 Rot= 0.999999 -0.001053 0.000358 0.000508 Ang= -0.14 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 Symmetry not 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) = -311.975324277 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012679135 -0.004484766 -0.004220921 2 6 0.000216669 -0.000515527 -0.000187512 3 6 -0.000619657 0.000016036 -0.001339024 4 6 -0.000577650 0.000253139 -0.000225103 5 6 -0.000716480 0.000354864 -0.000887514 6 6 -0.012261295 0.004487527 0.005748060 7 1 0.000483791 0.000100523 -0.000288072 8 6 -0.000514626 -0.000295534 0.000991011 9 1 -0.000263950 0.000030600 0.000019600 10 1 0.000043395 0.000012354 -0.000088970 11 1 0.000300107 0.000050233 -0.000233703 12 1 0.000092912 0.000032830 0.000327867 13 1 -0.000012964 -0.000409490 0.000306912 14 1 0.000055359 -0.000030802 0.000056265 15 1 -0.000093983 0.000051278 -0.000088655 16 6 0.001741638 -0.000357604 0.000202880 17 1 -0.000303553 -0.000153762 0.000040952 18 1 -0.000137082 0.000046709 -0.000062349 19 1 -0.000414481 0.000364534 -0.000096640 20 1 0.000302715 0.000446859 0.000024917 ------------------------------------------------------------------- Cartesian Forces: Max 0.012679135 RMS 0.002623146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014403467 RMS 0.001704478 Search for a local minimum. Step number 13 out of a maximum of 92 on scan point 16 out of 21 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 12 13 DE= -1.41D-04 DEPred=-2.04D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.0019D+00 6.7219D-01 Trust test= 6.91D-01 RLast= 2.24D-01 DXMaxT set to 1.19D+00 ITU= 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00331 0.00411 0.00557 0.00918 0.01732 Eigenvalues --- 0.02180 0.02321 0.02644 0.02964 0.03504 Eigenvalues --- 0.04080 0.06716 0.06849 0.06949 0.07148 Eigenvalues --- 0.09194 0.12678 0.13375 0.13836 0.14738 Eigenvalues --- 0.15249 0.15428 0.15623 0.15778 0.16106 Eigenvalues --- 0.16190 0.16354 0.16666 0.19154 0.20274 Eigenvalues --- 0.22086 0.25945 0.28693 0.29794 0.31650 Eigenvalues --- 0.33079 0.33214 0.33430 0.34019 0.34060 Eigenvalues --- 0.34155 0.34363 0.34543 0.34964 0.34993 Eigenvalues --- 0.35048 0.35094 0.37989 0.43956 0.52092 Eigenvalues --- 0.56090 0.57465 1.362811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-9.69511658D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87043 0.12957 Iteration 1 RMS(Cart)= 0.01748481 RMS(Int)= 0.00011905 Iteration 2 RMS(Cart)= 0.00016842 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000633 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68532 -0.00199 -0.00171 -0.00173 -0.00345 2.68187 R2 4.34826 -0.01440 0.00000 0.00000 0.00000 4.34826 R3 2.86183 -0.00070 0.00009 -0.00263 -0.00254 2.85929 R4 2.04256 0.00032 -0.00035 0.00097 0.00062 2.04318 R5 2.61914 -0.00204 0.00100 -0.00245 -0.00146 2.61768 R6 2.06868 0.00001 -0.00009 0.00030 0.00021 2.06889 R7 2.68496 -0.00077 -0.00085 -0.00230 -0.00316 2.68181 R8 2.05831 0.00004 0.00004 0.00004 0.00008 2.05838 R9 2.61247 0.00015 0.00074 0.00015 0.00088 2.61335 R10 2.05852 0.00019 0.00002 0.00049 0.00052 2.05903 R11 2.68627 -0.00057 -0.00173 -0.00291 -0.00463 2.68164 R12 2.06551 0.00006 -0.00011 0.00045 0.00034 2.06585 R13 2.06676 -0.00004 0.00001 -0.00044 -0.00042 2.06634 R14 2.87503 -0.00065 0.00016 -0.00237 -0.00221 2.87282 R15 2.07229 0.00019 0.00001 0.00067 0.00068 2.07297 R16 2.06817 -0.00003 0.00001 -0.00035 -0.00034 2.06783 R17 2.07703 0.00037 -0.00015 0.00189 0.00174 2.07877 R18 2.06932 0.00004 -0.00001 0.00021 0.00020 2.06951 R19 2.06967 -0.00007 0.00000 -0.00019 -0.00019 2.06948 R20 2.07889 0.00052 -0.00012 0.00251 0.00239 2.08128 A1 2.08338 0.00016 0.00067 -0.00261 -0.00194 2.08144 A2 2.02552 -0.00044 0.00006 -0.00116 -0.00109 2.02442 A3 1.97979 0.00042 0.00006 0.00343 0.00349 1.98328 A4 2.21728 -0.00256 -0.00006 -0.00276 -0.00283 2.21446 A5 2.03998 0.00119 0.00027 0.00093 0.00121 2.04119 A6 2.01429 0.00136 -0.00057 0.00216 0.00161 2.01589 A7 2.18137 -0.00148 -0.00079 -0.00125 -0.00205 2.17932 A8 2.03906 0.00089 -0.00004 0.00033 0.00030 2.03936 A9 2.01400 0.00055 -0.00040 -0.00000 -0.00037 2.01362 A10 2.16489 0.00000 -0.00102 0.00130 0.00026 2.16515 A11 2.01322 0.00026 -0.00025 0.00035 0.00012 2.01334 A12 2.05916 -0.00028 0.00019 -0.00248 -0.00227 2.05690 A13 2.17794 0.00052 -0.00026 -0.00087 -0.00113 2.17681 A14 2.04049 -0.00052 -0.00012 -0.00247 -0.00258 2.03791 A15 2.05872 -0.00002 0.00015 0.00341 0.00357 2.06229 A16 2.00675 -0.00017 0.00024 0.00162 0.00186 2.00861 A17 2.07195 0.00037 0.00093 0.00118 0.00210 2.07405 A18 1.95856 -0.00004 -0.00025 0.00010 -0.00015 1.95841 A19 1.96016 -0.00019 0.00033 -0.00168 -0.00135 1.95881 A20 1.94742 0.00010 0.00027 0.00061 0.00088 1.94830 A21 1.91007 0.00018 -0.00043 0.00228 0.00185 1.91192 A22 1.90095 -0.00003 0.00002 -0.00085 -0.00082 1.90013 A23 1.86870 0.00006 -0.00012 -0.00003 -0.00015 1.86855 A24 1.87287 -0.00012 -0.00011 -0.00031 -0.00042 1.87245 A25 1.93627 0.00046 0.00006 0.00365 0.00370 1.93997 A26 1.94968 0.00015 0.00002 0.00097 0.00099 1.95067 A27 1.94149 -0.00018 0.00028 -0.00111 -0.00082 1.94067 A28 1.88543 -0.00022 -0.00017 -0.00103 -0.00120 1.88423 A29 1.87275 -0.00023 -0.00016 -0.00222 -0.00238 1.87037 A30 1.87498 -0.00001 -0.00006 -0.00052 -0.00057 1.87441 D1 2.64547 -0.00029 0.00767 -0.01087 -0.00320 2.64227 D2 -0.32435 -0.00036 0.01023 -0.01356 -0.00333 -0.32767 D3 -1.16732 0.00007 0.00889 -0.01007 -0.00118 -1.16850 D4 2.14605 0.00000 0.01145 -0.01275 -0.00131 2.14475 D5 -3.01382 0.00002 -0.00183 0.01671 0.01488 -2.99894 D6 -0.90901 0.00016 -0.00199 0.01857 0.01658 -0.89243 D7 1.18608 0.00013 -0.00186 0.01782 0.01596 1.20205 D8 0.78251 -0.00003 -0.00301 0.01751 0.01450 0.79701 D9 2.88732 0.00010 -0.00317 0.01937 0.01620 2.90352 D10 -1.30077 0.00008 -0.00303 0.01862 0.01558 -1.28519 D11 -0.47646 -0.00024 -0.00421 -0.00559 -0.00979 -0.48625 D12 3.01192 -0.00027 -0.00012 -0.00242 -0.00254 3.00938 D13 2.49553 -0.00018 -0.00666 -0.00303 -0.00969 2.48584 D14 -0.29928 -0.00021 -0.00257 0.00013 -0.00244 -0.30172 D15 0.06499 -0.00054 -0.00043 0.01429 0.01385 0.07884 D16 -2.74813 -0.00042 0.00308 0.01768 0.02077 -2.72737 D17 2.86421 -0.00045 -0.00440 0.01123 0.00682 2.87103 D18 0.05109 -0.00032 -0.00089 0.01462 0.01373 0.06482 D19 0.55495 -0.00086 0.00460 0.00037 0.00496 0.55991 D20 -2.46593 -0.00066 0.00669 -0.00056 0.00613 -2.45980 D21 -2.92308 -0.00089 0.00091 -0.00259 -0.00169 -2.92477 D22 0.33922 -0.00070 0.00300 -0.00352 -0.00052 0.33870 D23 -2.68953 -0.00041 -0.00578 -0.01641 -0.02219 -2.71172 D24 1.20335 -0.00059 -0.00686 -0.02019 -0.02705 1.17630 D25 0.33019 -0.00064 -0.00792 -0.01585 -0.02377 0.30642 D26 -2.06011 -0.00082 -0.00900 -0.01963 -0.02863 -2.08874 D27 -2.92094 0.00017 0.00203 0.02013 0.02216 -2.89878 D28 -0.78077 0.00006 0.00251 0.01825 0.02075 -0.76002 D29 1.28937 0.00009 0.00226 0.01971 0.02197 1.31134 D30 0.95265 0.00005 0.00081 0.01585 0.01665 0.96931 D31 3.09283 -0.00005 0.00128 0.01396 0.01524 3.10807 D32 -1.12022 -0.00002 0.00104 0.01543 0.01646 -1.10376 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.054740 0.001800 NO RMS Displacement 0.017447 0.001200 NO Predicted change in Energy=-4.886687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367113 -0.154467 -0.012389 2 6 0 0.000422 0.303200 1.279720 3 6 0 1.283863 0.540844 1.743542 4 6 0 2.450621 -0.117360 1.275105 5 6 0 2.462597 -1.020532 0.227909 6 6 0 1.596107 -0.968068 -0.894670 7 1 0 1.429975 -1.924909 -1.397171 8 6 0 1.741114 0.180731 -1.879728 9 1 0 0.882007 0.257208 -2.557539 10 1 0 1.873167 1.138014 -1.366359 11 1 0 2.631897 0.019418 -2.504682 12 1 0 3.113790 -1.891847 0.336734 13 1 0 3.288120 -0.134722 1.971890 14 1 0 1.374148 1.010848 2.722016 15 1 0 -0.787970 0.331918 2.038816 16 6 0 -1.637685 -0.959168 -0.178184 17 1 0 -1.719331 -1.364354 -1.192327 18 1 0 -1.682031 -1.797558 0.524973 19 1 0 -2.529095 -0.336128 -0.004357 20 1 0 -0.176904 0.528414 -0.828785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419185 0.000000 3 C 2.508480 1.385217 0.000000 4 C 3.098168 2.486035 1.419152 0.000000 5 C 2.969018 2.986784 2.474763 1.382925 0.000000 6 C 2.301000 2.981662 3.055237 2.482302 1.419063 7 H 2.877779 3.764816 3.995668 3.383786 2.127226 8 C 2.836183 3.609310 3.669720 3.247342 2.530949 9 H 2.864885 3.937494 4.329115 4.158126 3.448130 10 H 2.919349 3.347510 3.221083 2.981065 2.747442 11 H 3.903309 4.618104 4.487369 3.786602 2.928687 12 H 3.906029 3.924349 3.353465 2.114033 1.093200 13 H 4.159144 3.388191 2.127341 1.089594 2.123115 14 H 3.444839 2.113790 1.089250 2.127251 3.395850 15 H 2.149682 1.094812 2.103171 3.357615 3.959128 16 C 1.513072 2.530307 3.805064 4.419835 4.120800 17 H 2.164388 3.442282 4.611755 5.003171 4.429877 18 H 2.171984 2.795259 3.968572 4.523779 4.227287 19 H 2.169616 2.907929 4.285193 5.146111 5.043743 20 H 1.081207 2.127900 2.958186 3.427429 3.237716 6 7 8 9 10 6 C 0.000000 7 H 1.093459 0.000000 8 C 1.520233 2.182519 0.000000 9 H 2.185492 2.531473 1.096969 0.000000 10 H 2.175968 3.094974 1.094247 1.782450 0.000000 11 H 2.154095 2.540001 1.100038 1.766764 1.767118 12 H 2.161732 2.417179 3.330544 4.239824 3.690492 13 H 3.431404 4.243588 4.162655 5.143803 3.842636 14 H 4.128655 5.058605 4.690395 5.355733 4.120680 15 H 3.997390 4.671034 4.666274 4.890898 4.396210 16 C 3.312227 3.439349 3.951064 3.672839 4.258640 17 H 3.352279 3.205357 3.851557 3.355626 4.381573 18 H 3.667374 3.659978 4.627542 4.505356 4.983388 19 H 4.267236 4.487582 4.692424 4.301906 4.838187 20 H 2.321071 2.987293 2.214534 2.045345 2.205310 11 12 13 14 15 11 H 0.000000 12 H 3.458150 0.000000 13 H 4.527039 2.406577 0.000000 14 H 5.466556 4.140236 2.353361 0.000000 15 H 5.695306 4.802701 4.103260 2.366952 0.000000 16 C 4.959793 4.869450 5.437470 4.622041 2.702594 17 H 4.750819 5.096600 6.049697 5.525693 3.766306 18 H 5.575857 4.800440 5.437002 4.696208 2.761474 19 H 5.745770 5.863340 6.147040 4.948006 2.766290 20 H 3.310146 4.247913 4.504434 3.904701 2.938562 16 17 18 19 20 16 C 0.000000 17 H 1.095138 0.000000 18 H 1.095123 1.771490 0.000000 19 H 1.101366 1.767551 1.770165 0.000000 20 H 2.184047 2.468565 3.083539 2.638165 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4342922 1.9002585 1.2865168 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.7739983550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.55D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000420 -0.000935 -0.003283 Rot= 1.000000 0.000132 -0.000069 -0.000039 Ang= 0.02 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 Symmetry not 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) = -311.975367266 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011467559 -0.004220787 -0.004391525 2 6 -0.000586891 -0.000220959 -0.000645960 3 6 0.000278607 0.000313765 0.000102219 4 6 0.000060439 -0.000110539 0.000152077 5 6 -0.000036459 -0.000092578 -0.000692630 6 6 -0.011376462 0.004529615 0.005528379 7 1 0.000052568 -0.000027188 -0.000039302 8 6 -0.000031401 -0.000104185 -0.000217529 9 1 0.000166175 0.000051154 -0.000163098 10 1 -0.000029506 0.000016633 0.000027410 11 1 -0.000106717 0.000003378 0.000133560 12 1 -0.000044782 0.000094748 -0.000010171 13 1 -0.000012727 0.000080118 0.000081059 14 1 0.000016342 -0.000059920 0.000120283 15 1 0.000075862 -0.000081563 -0.000070284 16 6 0.000046432 0.000018622 0.000000048 17 1 -0.000040809 -0.000023962 -0.000001793 18 1 -0.000007038 0.000045811 0.000011208 19 1 0.000084745 -0.000098574 -0.000172182 20 1 0.000024064 -0.000113589 0.000248231 ------------------------------------------------------------------- Cartesian Forces: Max 0.011467559 RMS 0.002418595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012899255 RMS 0.001457749 Search for a local minimum. Step number 14 out of a maximum of 92 on scan point 16 out of 21 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= -4.30D-05 DEPred=-4.89D-05 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 2.0019D+00 2.6113D-01 Trust test= 8.80D-01 RLast= 8.70D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00247 0.00432 0.00566 0.01161 0.01729 Eigenvalues --- 0.02182 0.02355 0.02701 0.02972 0.03509 Eigenvalues --- 0.04163 0.06757 0.06855 0.06943 0.07137 Eigenvalues --- 0.09148 0.12553 0.13394 0.13821 0.14696 Eigenvalues --- 0.15201 0.15454 0.15617 0.15745 0.16091 Eigenvalues --- 0.16323 0.16447 0.16742 0.19506 0.20165 Eigenvalues --- 0.22097 0.26147 0.28945 0.29859 0.31644 Eigenvalues --- 0.33103 0.33262 0.33723 0.34022 0.34061 Eigenvalues --- 0.34207 0.34363 0.34536 0.34964 0.35040 Eigenvalues --- 0.35060 0.35115 0.38555 0.43619 0.52378 Eigenvalues --- 0.54552 0.58261 1.246721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-2.24942780D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13416 -0.08662 -0.04754 Iteration 1 RMS(Cart)= 0.01031025 RMS(Int)= 0.00007995 Iteration 2 RMS(Cart)= 0.00008691 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68187 -0.00079 0.00017 -0.00248 -0.00232 2.67955 R2 4.34826 -0.01290 0.00000 0.00000 0.00000 4.34826 R3 2.85929 -0.00002 -0.00038 -0.00003 -0.00041 2.85889 R4 2.04318 -0.00025 0.00021 -0.00036 -0.00015 2.04303 R5 2.61768 -0.00001 -0.00056 0.00105 0.00049 2.61817 R6 2.06889 -0.00011 0.00006 -0.00032 -0.00026 2.06863 R7 2.68181 -0.00019 -0.00011 -0.00028 -0.00040 2.68141 R8 2.05838 0.00008 -0.00000 0.00020 0.00019 2.05858 R9 2.61335 0.00034 -0.00015 0.00104 0.00088 2.61423 R10 2.05903 0.00004 0.00006 0.00009 0.00015 2.05918 R11 2.68164 -0.00006 0.00001 -0.00118 -0.00117 2.68047 R12 2.06585 -0.00010 0.00008 -0.00020 -0.00012 2.06573 R13 2.06634 0.00003 -0.00006 0.00024 0.00017 2.06651 R14 2.87282 0.00012 -0.00036 0.00048 0.00013 2.87295 R15 2.07297 -0.00003 0.00009 0.00012 0.00020 2.07317 R16 2.06783 0.00002 -0.00005 0.00006 0.00001 2.06784 R17 2.07877 -0.00016 0.00029 -0.00039 -0.00010 2.07866 R18 2.06951 0.00001 0.00003 0.00004 0.00007 2.06958 R19 2.06948 -0.00003 -0.00003 -0.00007 -0.00010 2.06939 R20 2.08128 -0.00015 0.00036 -0.00030 0.00006 2.08134 A1 2.08144 0.00046 -0.00050 0.00244 0.00193 2.08337 A2 2.02442 -0.00024 -0.00017 -0.00010 -0.00027 2.02415 A3 1.98328 -0.00010 0.00045 -0.00051 -0.00007 1.98321 A4 2.21446 -0.00120 -0.00036 -0.00045 -0.00081 2.21364 A5 2.04119 0.00057 0.00006 -0.00005 0.00001 2.04121 A6 2.01589 0.00061 0.00042 0.00008 0.00051 2.01640 A7 2.17932 -0.00140 0.00001 0.00002 0.00002 2.17933 A8 2.03936 0.00073 0.00006 -0.00026 -0.00020 2.03916 A9 2.01362 0.00062 0.00009 -0.00036 -0.00026 2.01336 A10 2.16515 -0.00083 0.00041 -0.00041 -0.00001 2.16514 A11 2.01334 0.00034 0.00011 -0.00004 0.00007 2.01341 A12 2.05690 0.00044 -0.00038 -0.00028 -0.00066 2.05624 A13 2.17681 0.00011 -0.00006 -0.00008 -0.00015 2.17666 A14 2.03791 -0.00007 -0.00030 -0.00047 -0.00077 2.03714 A15 2.06229 -0.00006 0.00042 0.00025 0.00067 2.06296 A16 2.00861 -0.00004 0.00016 -0.00093 -0.00077 2.00783 A17 2.07405 -0.00003 -0.00006 0.00037 0.00031 2.07436 A18 1.95841 -0.00005 0.00007 -0.00079 -0.00072 1.95769 A19 1.95881 0.00030 -0.00030 0.00161 0.00131 1.96013 A20 1.94830 -0.00005 0.00002 -0.00031 -0.00030 1.94801 A21 1.91192 -0.00013 0.00041 -0.00083 -0.00042 1.91150 A22 1.90013 -0.00005 -0.00012 0.00026 0.00014 1.90026 A23 1.86855 -0.00011 0.00002 -0.00075 -0.00072 1.86783 A24 1.87245 0.00003 -0.00002 -0.00007 -0.00009 1.87236 A25 1.93997 0.00004 0.00048 -0.00073 -0.00025 1.93972 A26 1.95067 -0.00002 0.00012 0.00034 0.00047 1.95113 A27 1.94067 0.00007 -0.00021 0.00056 0.00035 1.94102 A28 1.88423 -0.00001 -0.00010 -0.00005 -0.00015 1.88408 A29 1.87037 -0.00010 -0.00026 -0.00082 -0.00108 1.86929 A30 1.87441 0.00001 -0.00006 0.00068 0.00062 1.87503 D1 2.64227 -0.00012 -0.00324 0.00877 0.00552 2.64779 D2 -0.32767 -0.00001 -0.00420 0.01181 0.00761 -0.32007 D3 -1.16850 0.00003 -0.00342 0.01128 0.00786 -1.16064 D4 2.14475 0.00013 -0.00438 0.01432 0.00994 2.15469 D5 -2.99894 0.00008 0.00267 0.02080 0.02347 -2.97547 D6 -0.89243 0.00008 0.00296 0.02047 0.02342 -0.86900 D7 1.20205 0.00014 0.00282 0.02194 0.02477 1.22681 D8 0.79701 -0.00000 0.00305 0.01823 0.02128 0.81829 D9 2.90352 0.00000 0.00334 0.01790 0.02123 2.92475 D10 -1.28519 0.00005 0.00320 0.01937 0.02258 -1.26261 D11 -0.48625 0.00004 0.00023 -0.00287 -0.00264 -0.48889 D12 3.00938 0.00007 -0.00030 -0.00080 -0.00109 3.00828 D13 2.48584 -0.00007 0.00114 -0.00588 -0.00474 2.48110 D14 -0.30172 -0.00004 0.00062 -0.00381 -0.00319 -0.30491 D15 0.07884 -0.00020 0.00202 -0.00603 -0.00401 0.07482 D16 -2.72737 -0.00015 0.00166 -0.00353 -0.00187 -2.72924 D17 2.87103 -0.00020 0.00253 -0.00806 -0.00553 2.86549 D18 0.06482 -0.00015 0.00217 -0.00556 -0.00339 0.06143 D19 0.55991 -0.00020 -0.00102 0.00259 0.00157 0.56148 D20 -2.45980 -0.00002 -0.00163 0.00554 0.00390 -2.45590 D21 -2.92477 -0.00028 -0.00056 0.00007 -0.00049 -2.92526 D22 0.33870 -0.00009 -0.00117 0.00302 0.00184 0.34055 D23 -2.71172 0.00007 -0.00086 0.00348 0.00262 -2.70910 D24 1.17630 0.00024 -0.00111 0.00559 0.00448 1.18078 D25 0.30642 -0.00012 -0.00028 0.00045 0.00017 0.30659 D26 -2.08874 0.00005 -0.00054 0.00257 0.00203 -2.08672 D27 -2.89878 -0.00020 0.00223 -0.01281 -0.01059 -2.90937 D28 -0.76002 -0.00008 0.00186 -0.01154 -0.00967 -0.76969 D29 1.31134 -0.00017 0.00212 -0.01235 -0.01023 1.30110 D30 0.96931 -0.00004 0.00194 -0.01068 -0.00874 0.96056 D31 3.10807 0.00008 0.00158 -0.00940 -0.00783 3.10025 D32 -1.10376 -0.00000 0.00183 -0.01022 -0.00839 -1.11215 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.048105 0.001800 NO RMS Displacement 0.010310 0.001200 NO Predicted change in Energy=-1.122183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366633 -0.152340 -0.008329 2 6 0 0.000897 0.298704 1.284764 3 6 0 1.284800 0.538516 1.746961 4 6 0 2.452375 -0.114549 1.274023 5 6 0 2.464177 -1.017798 0.226275 6 6 0 1.594677 -0.967633 -0.893292 7 1 0 1.428419 -1.925749 -1.393515 8 6 0 1.736969 0.178534 -1.881912 9 1 0 0.881161 0.248104 -2.564795 10 1 0 1.861274 1.138257 -1.371158 11 1 0 2.631599 0.020155 -2.502003 12 1 0 3.116842 -1.887967 0.334839 13 1 0 3.292005 -0.130323 1.968400 14 1 0 1.375475 1.004073 2.727636 15 1 0 -0.785755 0.317793 2.045766 16 6 0 -1.637291 -0.955108 -0.180748 17 1 0 -1.705697 -1.374286 -1.190212 18 1 0 -1.694891 -1.783408 0.533243 19 1 0 -2.529203 -0.326785 -0.029813 20 1 0 -0.173502 0.533297 -0.821618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417959 0.000000 3 C 2.507102 1.385476 0.000000 4 C 3.097202 2.486089 1.418941 0.000000 5 C 2.969436 2.986859 2.474981 1.383392 0.000000 6 C 2.301000 2.981220 3.055396 2.482067 1.418443 7 H 2.878530 3.762870 3.994474 3.383001 2.126239 8 C 2.836359 3.613339 3.674610 3.249251 2.530711 9 H 2.872780 3.949245 4.340335 4.163744 3.449424 10 H 2.913162 3.349593 3.227177 2.985951 2.750247 11 H 3.903532 4.619285 4.487345 3.782677 2.923847 12 H 3.907015 3.923391 3.352355 2.113905 1.093138 13 H 4.158554 3.388630 2.127264 1.089672 2.123183 14 H 3.443507 2.113975 1.089352 2.126974 3.395591 15 H 2.148486 1.094673 2.103616 3.356783 3.956818 16 C 1.512857 2.530500 3.805994 4.421342 4.122092 17 H 2.164045 3.440475 4.607480 4.994893 4.418300 18 H 2.172085 2.788489 3.967745 4.531408 4.240075 19 H 2.169700 2.919033 4.295613 5.153751 5.047467 20 H 1.081127 2.126568 2.953687 3.421497 3.234397 6 7 8 9 10 6 C 0.000000 7 H 1.093550 0.000000 8 C 1.520301 2.182142 0.000000 9 H 2.186560 2.529234 1.097077 0.000000 10 H 2.175822 3.094511 1.094253 1.782629 0.000000 11 H 2.153806 2.542230 1.099982 1.766335 1.767022 12 H 2.161552 2.416487 3.329934 4.238980 3.693901 13 H 3.430931 4.242520 4.163944 5.148323 3.848237 14 H 4.128776 5.056733 4.696820 5.368954 4.129663 15 H 3.994601 4.665265 4.670137 4.903136 4.399464 16 C 3.309606 3.436790 3.945217 3.670695 4.247259 17 H 3.338562 3.188750 3.839486 3.348651 4.366795 18 H 3.677193 3.672563 4.632478 4.512308 4.980881 19 H 4.261768 4.480975 4.678230 4.288031 4.818904 20 H 2.320427 2.990004 2.213589 2.057260 2.192779 11 12 13 14 15 11 H 0.000000 12 H 3.453124 0.000000 13 H 4.521424 2.405933 0.000000 14 H 5.467638 4.137841 2.352951 0.000000 15 H 5.696411 4.798219 4.103038 2.367877 0.000000 16 C 4.956086 4.872149 5.440318 4.623186 2.702361 17 H 4.741034 5.083948 6.041630 5.522658 3.765764 18 H 5.584270 4.816956 5.446237 4.691754 2.743957 19 H 5.732885 5.869249 6.157752 4.961977 2.786238 20 H 3.309925 4.245736 4.498258 3.901046 2.939929 16 17 18 19 20 16 C 0.000000 17 H 1.095174 0.000000 18 H 1.095071 1.771382 0.000000 19 H 1.101398 1.766903 1.770554 0.000000 20 H 2.183745 2.474340 3.085027 2.629833 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334506 1.9024718 1.2854717 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.7903516382 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000089 0.000604 0.001995 Rot= 1.000000 -0.000207 -0.000227 0.000005 Ang= -0.04 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 Symmetry not 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) = -311.975383261 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011243631 -0.004280590 -0.004821765 2 6 -0.000538510 -0.000300073 -0.000318496 3 6 0.000389176 0.000311894 0.000257992 4 6 0.000115741 -0.000175311 0.000176493 5 6 -0.000122047 0.000191824 -0.000322657 6 6 -0.011140400 0.004215623 0.004994871 7 1 0.000061816 -0.000018947 -0.000067232 8 6 -0.000027124 0.000013886 -0.000190760 9 1 0.000059974 0.000000569 0.000072971 10 1 0.000057004 0.000063272 -0.000040195 11 1 -0.000083282 0.000002382 0.000110688 12 1 -0.000059893 0.000032732 -0.000021135 13 1 -0.000062064 0.000120711 0.000072099 14 1 0.000044251 -0.000040004 0.000042181 15 1 0.000061765 0.000025173 0.000025984 16 6 -0.000132747 0.000077118 0.000008974 17 1 -0.000006092 -0.000022827 -0.000013427 18 1 0.000021494 0.000031262 0.000021435 19 1 0.000116297 -0.000109959 -0.000134390 20 1 0.000001007 -0.000138735 0.000146370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011243631 RMS 0.002366719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012663707 RMS 0.001424631 Search for a local minimum. Step number 15 out of a maximum of 92 on scan point 16 out of 21 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= -1.60D-05 DEPred=-1.12D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 2.0019D+00 1.9136D-01 Trust test= 1.43D+00 RLast= 6.38D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00105 0.00503 0.00626 0.01095 0.01725 Eigenvalues --- 0.02198 0.02361 0.02680 0.02977 0.03527 Eigenvalues --- 0.04161 0.06752 0.06844 0.06907 0.07138 Eigenvalues --- 0.09263 0.12626 0.13384 0.13907 0.14637 Eigenvalues --- 0.15434 0.15484 0.15611 0.15836 0.16088 Eigenvalues --- 0.16333 0.16499 0.17464 0.19580 0.20034 Eigenvalues --- 0.22110 0.26054 0.28902 0.29824 0.31707 Eigenvalues --- 0.33201 0.33264 0.34002 0.34052 0.34073 Eigenvalues --- 0.34178 0.34359 0.34738 0.34968 0.35022 Eigenvalues --- 0.35073 0.35094 0.41076 0.44058 0.52011 Eigenvalues --- 0.53148 0.59111 1.164311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-2.72679864D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.94758 -1.37441 -0.55666 -0.01652 Iteration 1 RMS(Cart)= 0.02348981 RMS(Int)= 0.00049180 Iteration 2 RMS(Cart)= 0.00052734 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000965 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67955 -0.00020 -0.00627 0.00220 -0.00406 2.67549 R2 4.34826 -0.01266 0.00000 0.00000 -0.00000 4.34826 R3 2.85889 0.00003 -0.00226 0.00140 -0.00085 2.85803 R4 2.04303 -0.00020 0.00011 -0.00086 -0.00075 2.04228 R5 2.61817 0.00014 -0.00001 0.00237 0.00235 2.62052 R6 2.06863 -0.00003 -0.00038 0.00011 -0.00027 2.06837 R7 2.68141 -0.00029 -0.00248 -0.00015 -0.00264 2.67877 R8 2.05858 0.00002 0.00042 -0.00017 0.00025 2.05883 R9 2.61423 0.00024 0.00213 0.00063 0.00275 2.61699 R10 2.05918 -0.00000 0.00058 -0.00039 0.00019 2.05938 R11 2.68047 0.00015 -0.00472 0.00234 -0.00237 2.67810 R12 2.06573 -0.00006 -0.00002 -0.00005 -0.00006 2.06567 R13 2.06651 0.00004 0.00009 0.00014 0.00023 2.06674 R14 2.87295 0.00009 -0.00103 0.00090 -0.00014 2.87281 R15 2.07317 -0.00009 0.00079 -0.00068 0.00010 2.07328 R16 2.06784 0.00004 -0.00018 0.00022 0.00005 2.06789 R17 2.07866 -0.00013 0.00081 -0.00095 -0.00014 2.07852 R18 2.06958 0.00002 0.00025 0.00004 0.00028 2.06986 R19 2.06939 -0.00001 -0.00029 0.00012 -0.00018 2.06921 R20 2.08134 -0.00017 0.00151 -0.00167 -0.00017 2.08117 A1 2.08337 0.00027 0.00256 0.00147 0.00402 2.08739 A2 2.02415 -0.00008 -0.00117 0.00161 0.00043 2.02458 A3 1.98321 -0.00010 0.00185 -0.00235 -0.00051 1.98270 A4 2.21364 -0.00102 -0.00320 0.00137 -0.00185 2.21180 A5 2.04121 0.00056 0.00069 0.00058 0.00127 2.04248 A6 2.01640 0.00044 0.00198 -0.00155 0.00043 2.01683 A7 2.17933 -0.00133 -0.00104 -0.00004 -0.00113 2.17820 A8 2.03916 0.00071 -0.00021 0.00060 0.00040 2.03956 A9 2.01336 0.00058 -0.00068 0.00039 -0.00028 2.01308 A10 2.16514 -0.00087 0.00026 -0.00066 -0.00045 2.16469 A11 2.01341 0.00032 0.00024 -0.00046 -0.00021 2.01320 A12 2.05624 0.00053 -0.00260 0.00235 -0.00024 2.05600 A13 2.17666 0.00009 -0.00090 0.00164 0.00071 2.17736 A14 2.03714 -0.00002 -0.00296 0.00061 -0.00235 2.03478 A15 2.06296 -0.00009 0.00334 -0.00233 0.00101 2.06397 A16 2.00783 0.00002 -0.00047 0.00041 -0.00006 2.00777 A17 2.07436 0.00000 0.00169 -0.00103 0.00065 2.07501 A18 1.95769 -0.00005 -0.00146 0.00011 -0.00135 1.95633 A19 1.96013 -0.00001 0.00174 -0.00113 0.00061 1.96074 A20 1.94801 0.00011 -0.00011 0.00065 0.00055 1.94855 A21 1.91150 -0.00008 0.00030 -0.00107 -0.00077 1.91073 A22 1.90026 -0.00002 -0.00021 0.00036 0.00015 1.90041 A23 1.86783 0.00004 -0.00148 0.00113 -0.00034 1.86749 A24 1.87236 -0.00004 -0.00040 0.00012 -0.00028 1.87209 A25 1.93972 0.00000 0.00162 -0.00225 -0.00063 1.93909 A26 1.95113 -0.00005 0.00147 -0.00085 0.00062 1.95176 A27 1.94102 0.00007 0.00017 0.00067 0.00084 1.94186 A28 1.88408 0.00002 -0.00096 0.00053 -0.00043 1.88365 A29 1.86929 -0.00006 -0.00344 0.00105 -0.00239 1.86690 A30 1.87503 0.00002 0.00089 0.00102 0.00190 1.87693 D1 2.64779 -0.00004 0.00794 0.00696 0.01490 2.66269 D2 -0.32007 0.00001 0.01160 0.00425 0.01585 -0.30422 D3 -1.16064 0.00004 0.01350 0.00718 0.02068 -1.13996 D4 2.15469 0.00009 0.01716 0.00446 0.02163 2.17632 D5 -2.97547 0.00008 0.05447 0.00370 0.05817 -2.91731 D6 -0.86900 0.00007 0.05538 0.00223 0.05761 -0.81139 D7 1.22681 0.00011 0.05762 0.00341 0.06104 1.28785 D8 0.81829 -0.00000 0.05014 0.00210 0.05224 0.87052 D9 2.92475 -0.00001 0.05104 0.00064 0.05168 2.97644 D10 -1.26261 0.00003 0.05329 0.00182 0.05511 -1.20751 D11 -0.48889 0.00007 -0.01022 0.00065 -0.00957 -0.49846 D12 3.00828 0.00006 -0.00357 -0.00261 -0.00617 3.00211 D13 2.48110 0.00004 -0.01394 0.00351 -0.01043 2.47067 D14 -0.30491 0.00002 -0.00729 0.00025 -0.00703 -0.31194 D15 0.07482 -0.00013 0.00018 -0.00717 -0.00700 0.06782 D16 -2.72924 -0.00016 0.00786 -0.01180 -0.00395 -2.73319 D17 2.86549 -0.00009 -0.00631 -0.00392 -0.01023 2.85526 D18 0.06143 -0.00011 0.00138 -0.00855 -0.00717 0.05426 D19 0.56148 -0.00022 0.00532 0.00002 0.00533 0.56681 D20 -2.45590 -0.00006 0.01026 0.00105 0.01130 -2.44460 D21 -2.92526 -0.00024 -0.00203 0.00424 0.00221 -2.92305 D22 0.34055 -0.00008 0.00291 0.00527 0.00818 0.34872 D23 -2.70910 0.00005 -0.00687 0.00923 0.00236 -2.70674 D24 1.18078 0.00011 -0.00590 0.00983 0.00393 1.18471 D25 0.30659 -0.00011 -0.01229 0.00838 -0.00392 0.30267 D26 -2.08672 -0.00005 -0.01132 0.00898 -0.00235 -2.08906 D27 -2.90937 -0.00002 -0.00818 0.01157 0.00339 -2.90598 D28 -0.76969 0.00002 -0.00726 0.01170 0.00444 -0.76525 D29 1.30110 -0.00001 -0.00763 0.01157 0.00394 1.30504 D30 0.96056 0.00001 -0.00758 0.01202 0.00443 0.96499 D31 3.10025 0.00006 -0.00667 0.01215 0.00548 3.10573 D32 -1.11215 0.00002 -0.00703 0.01201 0.00498 -1.10717 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.122590 0.001800 NO RMS Displacement 0.023473 0.001200 NO Predicted change in Energy=-1.393023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364953 -0.149410 -0.000713 2 6 0 0.002007 0.286800 1.295272 3 6 0 1.287023 0.534346 1.754025 4 6 0 2.455643 -0.107454 1.272515 5 6 0 2.466858 -1.011955 0.223916 6 6 0 1.592919 -0.967350 -0.890831 7 1 0 1.427728 -1.927297 -1.388153 8 6 0 1.727411 0.175503 -1.884255 9 1 0 0.866739 0.243047 -2.561289 10 1 0 1.856285 1.137126 -1.378176 11 1 0 2.617225 0.014349 -2.510401 12 1 0 3.120733 -1.880928 0.334420 13 1 0 3.299896 -0.117594 1.961531 14 1 0 1.378565 0.992566 2.738214 15 1 0 -0.780526 0.285690 2.060544 16 6 0 -1.635748 -0.947703 -0.188271 17 1 0 -1.672242 -1.402792 -1.183910 18 1 0 -1.726011 -1.749299 0.552183 19 1 0 -2.526978 -0.307521 -0.094685 20 1 0 -0.164876 0.541358 -0.807424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415809 0.000000 3 C 2.505125 1.386722 0.000000 4 C 3.094936 2.485212 1.417544 0.000000 5 C 2.968770 2.984972 2.474730 1.384849 0.000000 6 C 2.301000 2.980427 3.056784 2.482696 1.417188 7 H 2.880900 3.759745 3.994092 3.383430 2.125185 8 C 2.833953 3.619226 3.682362 3.252012 2.530064 9 H 2.868386 3.952562 4.345507 4.164796 3.448591 10 H 2.913156 3.362845 3.240076 2.989042 2.749191 11 H 3.901120 4.625661 4.497240 3.788324 2.924449 12 H 3.906466 3.917746 3.348331 2.113664 1.093104 13 H 4.157226 3.388732 2.125968 1.089775 2.124415 14 H 3.441756 2.115443 1.089483 2.125656 3.394728 15 H 2.147275 1.094532 2.104885 3.353855 3.950011 16 C 1.512405 2.531233 3.809405 4.424860 4.123760 17 H 2.163314 3.435721 4.597957 4.975074 4.389405 18 H 2.172054 2.771990 3.967093 4.549809 4.269847 19 H 2.169835 2.946348 4.321235 5.170665 5.053329 20 H 1.080728 2.124613 2.944330 3.407964 3.225286 6 7 8 9 10 6 C 0.000000 7 H 1.093671 0.000000 8 C 1.520227 2.181214 0.000000 9 H 2.186968 2.530089 1.097130 0.000000 10 H 2.176164 3.094261 1.094278 1.782789 0.000000 11 H 2.153124 2.538569 1.099908 1.766095 1.766802 12 H 2.161036 2.415714 3.330581 4.239916 3.693300 13 H 3.431009 4.242691 4.165175 5.148419 3.848633 14 H 4.130035 5.055189 4.707070 5.376661 4.146539 15 H 3.989232 4.654806 4.675824 4.906796 4.416165 16 C 3.304280 3.432813 3.930495 3.648499 4.237532 17 H 3.307080 3.150656 3.813022 3.324512 4.351945 18 H 3.702571 3.707110 4.644052 4.515031 4.989047 19 H 4.247679 4.465024 4.640658 4.231380 4.790340 20 H 2.317973 2.994644 2.207752 2.056518 2.183070 11 12 13 14 15 11 H 0.000000 12 H 3.455228 0.000000 13 H 4.525663 2.406021 0.000000 14 H 5.480798 4.131627 2.351000 0.000000 15 H 5.701919 4.784721 4.101498 2.370777 0.000000 16 C 4.940203 4.875266 5.447137 4.627638 2.703669 17 H 4.708226 5.050400 6.022266 5.516178 3.764653 18 H 5.599426 4.853419 5.468863 4.683476 2.703752 19 H 5.692285 5.878468 6.181954 4.996880 2.836725 20 H 3.304233 4.238691 4.483968 3.893244 2.944423 16 17 18 19 20 16 C 0.000000 17 H 1.095325 0.000000 18 H 1.094978 1.771152 0.000000 19 H 1.101310 1.765391 1.771641 0.000000 20 H 2.182685 2.488696 3.087520 2.609237 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4324239 1.9076557 1.2839485 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.8603017600 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000142 0.000431 0.003986 Rot= 1.000000 -0.000512 -0.000371 -0.000150 Ang= -0.07 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 Symmetry not 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) = -311.975399372 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010487768 -0.004223234 -0.004654559 2 6 -0.000500977 -0.000170835 -0.000044791 3 6 0.000060503 0.000280079 0.000405328 4 6 0.000423107 -0.000340671 -0.000032073 5 6 -0.000218235 0.000408063 0.000093910 6 6 -0.010005935 0.003894934 0.004435647 7 1 0.000047994 -0.000040807 -0.000029526 8 6 -0.000066406 0.000099784 -0.000332273 9 1 0.000060924 0.000010933 0.000092178 10 1 0.000048764 0.000054811 -0.000020083 11 1 -0.000044676 0.000006300 0.000082541 12 1 -0.000092050 -0.000050574 -0.000061589 13 1 -0.000082787 0.000073206 0.000005620 14 1 0.000021617 -0.000005455 -0.000056100 15 1 0.000059964 0.000090919 0.000080833 16 6 -0.000422849 0.000136578 0.000004736 17 1 0.000057201 -0.000016634 -0.000016660 18 1 0.000037713 0.000001901 0.000029128 19 1 0.000107145 -0.000110100 -0.000024844 20 1 0.000021217 -0.000099197 0.000042575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010487768 RMS 0.002183084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011514060 RMS 0.001295219 Search for a local minimum. Step number 16 out of a maximum of 92 on scan point 16 out of 21 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 16 DE= -1.61D-05 DEPred=-1.39D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.0019D+00 4.3703D-01 Trust test= 1.16D+00 RLast= 1.46D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00086 0.00494 0.00642 0.01111 0.01726 Eigenvalues --- 0.02211 0.02360 0.02684 0.02985 0.03539 Eigenvalues --- 0.04188 0.06742 0.06830 0.06923 0.07153 Eigenvalues --- 0.09242 0.12625 0.13461 0.13890 0.14703 Eigenvalues --- 0.15426 0.15447 0.15635 0.15902 0.16098 Eigenvalues --- 0.16357 0.16514 0.17343 0.19708 0.20118 Eigenvalues --- 0.22122 0.26605 0.28952 0.29864 0.31727 Eigenvalues --- 0.33213 0.33270 0.33961 0.34037 0.34061 Eigenvalues --- 0.34164 0.34360 0.34679 0.34973 0.35019 Eigenvalues --- 0.35077 0.35106 0.41622 0.45217 0.51246 Eigenvalues --- 0.55521 0.60918 1.120511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-5.29348145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24208 -0.13353 -0.00082 -0.11201 0.00428 Iteration 1 RMS(Cart)= 0.00713230 RMS(Int)= 0.00005197 Iteration 2 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67549 0.00009 -0.00166 0.00050 -0.00116 2.67433 R2 4.34826 -0.01151 -0.00000 0.00000 0.00000 4.34826 R3 2.85803 0.00018 -0.00052 0.00069 0.00017 2.85820 R4 2.04228 -0.00009 -0.00014 -0.00022 -0.00036 2.04192 R5 2.62052 0.00005 0.00050 0.00074 0.00124 2.62176 R6 2.06837 0.00001 -0.00007 0.00002 -0.00005 2.06832 R7 2.67877 -0.00004 -0.00105 0.00075 -0.00030 2.67847 R8 2.05883 -0.00005 0.00009 -0.00016 -0.00006 2.05876 R9 2.61699 -0.00005 0.00088 -0.00009 0.00079 2.61777 R10 2.05938 -0.00006 0.00012 -0.00022 -0.00010 2.05928 R11 2.67810 0.00027 -0.00126 0.00031 -0.00094 2.67715 R12 2.06567 -0.00002 0.00000 0.00001 0.00002 2.06569 R13 2.06674 0.00004 0.00003 0.00010 0.00012 2.06686 R14 2.87281 0.00024 -0.00025 0.00068 0.00042 2.87324 R15 2.07328 -0.00010 0.00012 -0.00029 -0.00017 2.07310 R16 2.06789 0.00004 -0.00002 0.00010 0.00008 2.06796 R17 2.07852 -0.00008 0.00014 -0.00030 -0.00016 2.07836 R18 2.06986 0.00002 0.00010 0.00003 0.00012 2.06999 R19 2.06921 0.00001 -0.00007 0.00008 0.00001 2.06922 R20 2.08117 -0.00015 0.00022 -0.00055 -0.00033 2.08085 A1 2.08739 -0.00005 0.00100 0.00020 0.00120 2.08859 A2 2.02458 0.00006 -0.00004 -0.00012 -0.00017 2.02441 A3 1.98270 -0.00002 0.00025 -0.00039 -0.00014 1.98256 A4 2.21180 -0.00083 -0.00084 0.00022 -0.00063 2.21117 A5 2.04248 0.00051 0.00045 0.00053 0.00098 2.04346 A6 2.01683 0.00031 0.00031 -0.00061 -0.00029 2.01654 A7 2.17820 -0.00121 -0.00052 -0.00036 -0.00089 2.17731 A8 2.03956 0.00056 0.00011 0.00010 0.00021 2.03977 A9 2.01308 0.00062 -0.00015 0.00049 0.00034 2.01342 A10 2.16469 -0.00089 -0.00012 -0.00050 -0.00062 2.16407 A11 2.01320 0.00033 -0.00004 -0.00049 -0.00053 2.01267 A12 2.05600 0.00054 -0.00037 0.00115 0.00078 2.05678 A13 2.17736 0.00011 0.00002 0.00113 0.00115 2.17851 A14 2.03478 0.00005 -0.00094 0.00009 -0.00085 2.03394 A15 2.06397 -0.00017 0.00071 -0.00138 -0.00068 2.06328 A16 2.00777 -0.00004 0.00011 -0.00075 -0.00064 2.00713 A17 2.07501 0.00009 0.00045 0.00059 0.00103 2.07604 A18 1.95633 -0.00005 -0.00043 -0.00023 -0.00066 1.95567 A19 1.96074 -0.00001 0.00016 0.00035 0.00050 1.96124 A20 1.94855 0.00007 0.00020 0.00016 0.00036 1.94892 A21 1.91073 -0.00005 -0.00005 -0.00072 -0.00077 1.90996 A22 1.90041 -0.00002 -0.00004 0.00012 0.00008 1.90049 A23 1.86749 0.00004 -0.00018 0.00026 0.00008 1.86757 A24 1.87209 -0.00003 -0.00013 -0.00018 -0.00030 1.87178 A25 1.93909 -0.00007 0.00022 -0.00063 -0.00041 1.93868 A26 1.95176 -0.00007 0.00031 -0.00041 -0.00011 1.95165 A27 1.94186 0.00007 0.00016 0.00034 0.00051 1.94237 A28 1.88365 0.00004 -0.00025 0.00006 -0.00020 1.88345 A29 1.86690 0.00002 -0.00096 0.00054 -0.00042 1.86648 A30 1.87693 0.00001 0.00046 0.00016 0.00062 1.87755 D1 2.66269 0.00004 0.00411 0.00100 0.00512 2.66781 D2 -0.30422 0.00014 0.00464 0.00003 0.00467 -0.29955 D3 -1.13996 0.00002 0.00602 0.00039 0.00641 -1.13355 D4 2.17632 0.00012 0.00655 -0.00059 0.00596 2.18228 D5 -2.91731 0.00004 0.01817 0.00011 0.01828 -2.89902 D6 -0.81139 -0.00000 0.01821 -0.00054 0.01767 -0.79372 D7 1.28785 0.00001 0.01912 -0.00038 0.01874 1.30659 D8 0.87052 0.00003 0.01642 0.00062 0.01704 0.88757 D9 2.97644 -0.00001 0.01646 -0.00002 0.01643 2.99287 D10 -1.20751 0.00001 0.01737 0.00014 0.01750 -1.19000 D11 -0.49846 0.00026 -0.00380 0.00007 -0.00373 -0.50219 D12 3.00211 0.00021 -0.00189 -0.00079 -0.00268 2.99943 D13 2.47067 0.00018 -0.00430 0.00113 -0.00317 2.46749 D14 -0.31194 0.00014 -0.00240 0.00027 -0.00213 -0.31407 D15 0.06782 0.00011 -0.00065 0.00082 0.00017 0.06799 D16 -2.73319 0.00004 0.00118 0.00009 0.00127 -2.73192 D17 2.85526 0.00015 -0.00249 0.00161 -0.00088 2.85438 D18 0.05426 0.00008 -0.00065 0.00087 0.00022 0.05448 D19 0.56681 -0.00005 0.00215 -0.00039 0.00176 0.56857 D20 -2.44460 0.00003 0.00404 0.00121 0.00525 -2.43935 D21 -2.92305 -0.00002 0.00033 0.00006 0.00039 -2.92266 D22 0.34872 0.00005 0.00222 0.00165 0.00388 0.35260 D23 -2.70674 0.00003 -0.00173 0.00048 -0.00124 -2.70799 D24 1.18471 0.00006 -0.00170 0.00112 -0.00058 1.18412 D25 0.30267 -0.00003 -0.00375 -0.00104 -0.00479 0.29788 D26 -2.08906 -0.00000 -0.00373 -0.00040 -0.00413 -2.09320 D27 -2.90598 0.00000 0.00213 -0.00052 0.00160 -2.90438 D28 -0.76525 0.00002 0.00234 -0.00000 0.00234 -0.76290 D29 1.30504 -0.00001 0.00228 -0.00059 0.00170 1.30674 D30 0.96499 0.00002 0.00194 0.00032 0.00226 0.96726 D31 3.10573 0.00005 0.00216 0.00084 0.00301 3.10873 D32 -1.10717 0.00001 0.00210 0.00025 0.00236 -1.10481 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.037810 0.001800 NO RMS Displacement 0.007130 0.001200 NO Predicted change in Energy=-2.566928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364253 -0.149578 0.001799 2 6 0 0.002477 0.283227 1.298322 3 6 0 1.288043 0.533771 1.755879 4 6 0 2.456737 -0.105996 1.272317 5 6 0 2.466778 -1.010398 0.223073 6 6 0 1.592772 -0.966604 -0.891019 7 1 0 1.429186 -1.926965 -1.388219 8 6 0 1.724814 0.175898 -1.885517 9 1 0 0.863022 0.243169 -2.561005 10 1 0 1.855153 1.137981 -1.380600 11 1 0 2.613431 0.013957 -2.513006 12 1 0 3.118347 -1.880943 0.334922 13 1 0 3.301448 -0.115633 1.960696 14 1 0 1.379891 0.991244 2.740349 15 1 0 -0.778529 0.277339 2.065094 16 6 0 -1.635539 -0.946299 -0.189800 17 1 0 -1.662112 -1.413607 -1.180152 18 1 0 -1.736141 -1.738602 0.559282 19 1 0 -2.525852 -0.302713 -0.114693 20 1 0 -0.161977 0.542237 -0.803207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415197 0.000000 3 C 2.504764 1.387375 0.000000 4 C 3.094204 2.485068 1.417384 0.000000 5 C 2.967273 2.983690 2.474544 1.385265 0.000000 6 C 2.301000 2.980659 3.057785 2.483365 1.416688 7 H 2.882304 3.760046 3.995058 3.383820 2.124371 8 C 2.834096 3.621435 3.684916 3.253781 2.530605 9 H 2.868523 3.954308 4.347480 4.166078 3.448849 10 H 2.914549 3.367438 3.244100 2.991213 2.749798 11 H 3.900973 4.627721 4.500026 3.790463 2.925224 12 H 3.903472 3.914130 3.346636 2.113498 1.093114 13 H 4.156416 3.388368 2.125435 1.089723 2.125232 14 H 3.441391 2.116129 1.089449 2.125712 3.394787 15 H 2.147340 1.094506 2.105253 3.352966 3.947573 16 C 1.512496 2.531668 3.810985 4.426129 4.123540 17 H 2.163149 3.434084 4.595212 4.968839 4.379424 18 H 2.172063 2.767086 3.967519 4.555660 4.278767 19 H 2.170145 2.955061 4.329497 5.175779 5.053836 20 H 1.080537 2.123807 2.941352 3.403773 3.220914 6 7 8 9 10 6 C 0.000000 7 H 1.093737 0.000000 8 C 1.520452 2.180994 0.000000 9 H 2.187451 2.530899 1.097040 0.000000 10 H 2.176652 3.094414 1.094318 1.782798 0.000000 11 H 2.152693 2.536682 1.099821 1.766005 1.766567 12 H 2.160167 2.413419 3.332097 4.240841 3.694939 13 H 3.431618 4.242820 4.167028 5.149801 3.850660 14 H 4.131019 5.056031 4.709819 5.378767 4.150859 15 H 3.988617 4.653851 4.678070 4.908834 4.421515 16 C 3.303652 3.433723 3.927691 3.644209 4.236409 17 H 3.298133 3.140534 3.807274 3.320838 4.349934 18 H 3.712278 3.721227 4.649791 4.518767 4.993522 19 H 4.243406 4.461209 4.629584 4.215080 4.782397 20 H 2.315914 2.995163 2.205806 2.056677 2.181079 11 12 13 14 15 11 H 0.000000 12 H 3.457785 0.000000 13 H 4.528153 2.406862 0.000000 14 H 5.484018 4.130105 2.350621 0.000000 15 H 5.703837 4.778840 4.100187 2.371583 0.000000 16 C 4.936914 4.873225 5.448714 4.629543 2.704867 17 H 4.700500 5.036530 6.015529 5.514292 3.764524 18 H 5.606174 4.861753 5.474969 4.681749 2.692306 19 H 5.680177 5.877920 6.188672 5.008036 2.853257 20 H 3.302330 4.234107 4.479651 3.890470 2.945753 16 17 18 19 20 16 C 0.000000 17 H 1.095390 0.000000 18 H 1.094983 1.771082 0.000000 19 H 1.101136 1.765031 1.771910 0.000000 20 H 2.182520 2.493555 3.088138 2.603055 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4310452 1.9089251 1.2834477 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.8563875851 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000060 -0.000015 0.001245 Rot= 1.000000 -0.000202 -0.000147 -0.000091 Ang= -0.03 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 Symmetry not 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) = -311.975402475 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010009642 -0.004086106 -0.004479570 2 6 -0.000328201 -0.000049791 0.000001679 3 6 0.000023611 0.000100120 0.000225954 4 6 0.000120425 -0.000153060 0.000017891 5 6 -0.000161033 0.000261481 0.000147274 6 6 -0.009529440 0.003840714 0.004242678 7 1 -0.000021677 -0.000016301 0.000004408 8 6 0.000002618 0.000067303 -0.000176130 9 1 0.000006079 -0.000007498 0.000077393 10 1 0.000018120 0.000027822 0.000002996 11 1 -0.000023998 0.000005529 0.000031449 12 1 -0.000027483 -0.000028058 -0.000072515 13 1 -0.000003546 0.000035838 -0.000046370 14 1 0.000027991 -0.000015805 -0.000035765 15 1 0.000042809 0.000054934 0.000046920 16 6 -0.000309277 0.000094564 0.000019470 17 1 0.000049665 -0.000006240 -0.000005305 18 1 0.000030297 -0.000000312 0.000014998 19 1 0.000053125 -0.000054179 0.000002586 20 1 0.000020275 -0.000070954 -0.000020041 ------------------------------------------------------------------- Cartesian Forces: Max 0.010009642 RMS 0.002085779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011061542 RMS 0.001240386 Search for a local minimum. Step number 17 out of a maximum of 92 on scan point 16 out of 21 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 16 17 DE= -3.10D-06 DEPred=-2.57D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 2.0019D+00 1.3951D-01 Trust test= 1.21D+00 RLast= 4.65D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00078 0.00493 0.00664 0.01166 0.01753 Eigenvalues --- 0.02220 0.02358 0.02741 0.02980 0.03546 Eigenvalues --- 0.04293 0.06764 0.06810 0.06932 0.07132 Eigenvalues --- 0.09030 0.12777 0.13374 0.13848 0.14760 Eigenvalues --- 0.15274 0.15448 0.15621 0.15904 0.16113 Eigenvalues --- 0.16412 0.16466 0.16829 0.19662 0.20017 Eigenvalues --- 0.22116 0.26680 0.28635 0.29569 0.31713 Eigenvalues --- 0.33222 0.33316 0.33838 0.34024 0.34061 Eigenvalues --- 0.34165 0.34372 0.34576 0.34969 0.35039 Eigenvalues --- 0.35052 0.35109 0.42190 0.43712 0.49949 Eigenvalues --- 0.55159 0.57860 1.068601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-2.47286792D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10397 0.11437 -0.44827 0.19218 0.04234 RFO-DIIS coefs: -0.00459 Iteration 1 RMS(Cart)= 0.00401306 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67433 0.00010 -0.00028 -0.00010 -0.00038 2.67395 R2 4.34826 -0.01106 -0.00000 0.00000 -0.00000 4.34826 R3 2.85820 0.00013 0.00002 0.00036 0.00038 2.85858 R4 2.04192 -0.00003 -0.00018 0.00003 -0.00015 2.04177 R5 2.62176 -0.00007 0.00055 0.00017 0.00072 2.62248 R6 2.06832 0.00000 -0.00001 -0.00006 -0.00007 2.06825 R7 2.67847 -0.00020 -0.00037 0.00040 0.00003 2.67850 R8 2.05876 -0.00004 -0.00000 -0.00009 -0.00009 2.05867 R9 2.61777 -0.00012 0.00042 -0.00023 0.00019 2.61796 R10 2.05928 -0.00003 -0.00002 -0.00008 -0.00010 2.05918 R11 2.67715 0.00017 -0.00011 -0.00024 -0.00035 2.67680 R12 2.06569 -0.00000 0.00001 0.00005 0.00005 2.06574 R13 2.06686 0.00002 0.00004 -0.00000 0.00003 2.06690 R14 2.87324 0.00011 0.00006 0.00018 0.00024 2.87348 R15 2.07310 -0.00005 -0.00007 -0.00011 -0.00018 2.07293 R16 2.06796 0.00003 0.00003 0.00006 0.00009 2.06805 R17 2.07836 -0.00004 -0.00008 -0.00004 -0.00012 2.07824 R18 2.06999 0.00001 0.00005 0.00003 0.00008 2.07006 R19 2.06922 0.00001 -0.00001 0.00005 0.00004 2.06926 R20 2.08085 -0.00007 -0.00017 -0.00014 -0.00031 2.08054 A1 2.08859 -0.00014 0.00061 -0.00042 0.00019 2.08878 A2 2.02441 0.00011 0.00018 -0.00025 -0.00007 2.02434 A3 1.98256 -0.00000 -0.00024 0.00008 -0.00016 1.98240 A4 2.21117 -0.00069 -0.00017 -0.00044 -0.00061 2.21056 A5 2.04346 0.00039 0.00032 0.00050 0.00082 2.04428 A6 2.01654 0.00028 -0.00009 -0.00010 -0.00020 2.01635 A7 2.17731 -0.00104 -0.00024 -0.00016 -0.00040 2.17691 A8 2.03977 0.00050 0.00015 0.00023 0.00038 2.04015 A9 2.01342 0.00052 0.00006 0.00009 0.00015 2.01357 A10 2.16407 -0.00085 -0.00013 0.00014 0.00000 2.16407 A11 2.01267 0.00042 -0.00011 -0.00008 -0.00019 2.01248 A12 2.05678 0.00041 0.00026 0.00012 0.00038 2.05716 A13 2.17851 -0.00014 0.00036 0.00079 0.00114 2.17966 A14 2.03394 0.00015 -0.00032 0.00007 -0.00025 2.03369 A15 2.06328 -0.00002 -0.00015 -0.00083 -0.00098 2.06230 A16 2.00713 -0.00001 0.00002 -0.00007 -0.00005 2.00708 A17 2.07604 0.00005 0.00007 0.00064 0.00070 2.07675 A18 1.95567 -0.00001 -0.00018 0.00007 -0.00011 1.95555 A19 1.96124 -0.00006 -0.00008 0.00008 0.00001 1.96125 A20 1.94892 0.00002 0.00018 -0.00015 0.00003 1.94895 A21 1.90996 0.00000 -0.00021 -0.00006 -0.00027 1.90970 A22 1.90049 0.00001 0.00004 -0.00002 0.00002 1.90051 A23 1.86757 0.00004 0.00011 0.00018 0.00029 1.86785 A24 1.87178 -0.00001 -0.00005 -0.00002 -0.00008 1.87171 A25 1.93868 -0.00006 -0.00026 -0.00009 -0.00035 1.93833 A26 1.95165 -0.00005 -0.00002 -0.00024 -0.00026 1.95139 A27 1.94237 0.00004 0.00018 0.00017 0.00035 1.94272 A28 1.88345 0.00003 -0.00003 -0.00012 -0.00014 1.88331 A29 1.86648 0.00003 -0.00022 0.00027 0.00005 1.86653 A30 1.87755 0.00001 0.00036 0.00001 0.00037 1.87792 D1 2.66781 0.00005 0.00236 0.00057 0.00293 2.67074 D2 -0.29955 0.00014 0.00196 0.00090 0.00286 -0.29669 D3 -1.13355 0.00000 0.00310 -0.00029 0.00281 -1.13074 D4 2.18228 0.00010 0.00270 0.00004 0.00273 2.18501 D5 -2.89902 0.00002 0.00871 -0.00018 0.00853 -2.89049 D6 -0.79372 -0.00001 0.00847 -0.00054 0.00793 -0.78579 D7 1.30659 -0.00000 0.00904 -0.00057 0.00847 1.31506 D8 0.88757 0.00002 0.00784 0.00078 0.00862 0.89619 D9 2.99287 -0.00001 0.00761 0.00041 0.00802 3.00089 D10 -1.19000 -0.00000 0.00818 0.00038 0.00856 -1.18144 D11 -0.50219 0.00024 -0.00135 0.00112 -0.00023 -0.50242 D12 2.99943 0.00018 -0.00128 0.00057 -0.00070 2.99872 D13 2.46749 0.00016 -0.00092 0.00085 -0.00006 2.46743 D14 -0.31407 0.00010 -0.00084 0.00030 -0.00054 -0.31461 D15 0.06799 0.00004 -0.00110 0.00005 -0.00105 0.06694 D16 -2.73192 -0.00003 -0.00119 -0.00055 -0.00175 -2.73366 D17 2.85438 0.00010 -0.00115 0.00062 -0.00053 2.85385 D18 0.05448 0.00004 -0.00125 0.00002 -0.00123 0.05325 D19 0.56857 -0.00010 0.00064 -0.00026 0.00038 0.56895 D20 -2.43935 -0.00004 0.00165 -0.00041 0.00124 -2.43812 D21 -2.92266 -0.00004 0.00067 0.00032 0.00099 -2.92167 D22 0.35260 0.00002 0.00168 0.00017 0.00185 0.35445 D23 -2.70799 0.00005 0.00083 0.00009 0.00091 -2.70707 D24 1.18412 0.00002 0.00103 -0.00075 0.00028 1.18440 D25 0.29788 0.00000 -0.00021 0.00031 0.00009 0.29797 D26 -2.09320 -0.00003 -0.00001 -0.00053 -0.00054 -2.09374 D27 -2.90438 0.00004 0.00243 0.00046 0.00290 -2.90148 D28 -0.76290 0.00002 0.00257 0.00039 0.00296 -0.75995 D29 1.30674 0.00003 0.00248 0.00023 0.00271 1.30945 D30 0.96726 0.00001 0.00256 -0.00029 0.00227 0.96952 D31 3.10873 -0.00001 0.00269 -0.00036 0.00232 3.11106 D32 -1.10481 -0.00001 0.00260 -0.00052 0.00208 -1.10273 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019871 0.001800 NO RMS Displacement 0.004012 0.001200 NO Predicted change in Energy=-1.156214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363289 -0.149798 0.003034 2 6 0 0.002371 0.281234 1.300228 3 6 0 1.288099 0.532718 1.757969 4 6 0 2.457143 -0.105241 1.272822 5 6 0 2.467304 -1.009017 0.222907 6 6 0 1.593246 -0.966706 -0.890965 7 1 0 1.430443 -1.927574 -1.387481 8 6 0 1.722861 0.175392 -1.886444 9 1 0 0.859369 0.242492 -2.559622 10 1 0 1.854775 1.137743 -1.382350 11 1 0 2.609894 0.012850 -2.515901 12 1 0 3.119293 -1.879339 0.334313 13 1 0 3.302615 -0.113536 1.960198 14 1 0 1.380030 0.989250 2.742813 15 1 0 -0.778258 0.273263 2.067310 16 6 0 -1.635442 -0.944883 -0.191166 17 1 0 -1.656971 -1.418037 -1.178906 18 1 0 -1.741708 -1.732687 0.561897 19 1 0 -2.524784 -0.299236 -0.125208 20 1 0 -0.159293 0.542596 -0.800934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414994 0.000000 3 C 2.504537 1.387756 0.000000 4 C 3.093409 2.485159 1.417399 0.000000 5 C 2.966287 2.983499 2.474649 1.385365 0.000000 6 C 2.301000 2.981537 3.059123 2.484031 1.416502 7 H 2.882967 3.760586 3.995891 3.384113 2.124188 8 C 2.833355 3.623005 3.687606 3.255592 2.531083 9 H 2.866355 3.954034 4.348520 4.166704 3.448797 10 H 2.914937 3.370642 3.247888 2.992957 2.749659 11 H 3.900167 4.629692 4.503706 3.793639 2.926707 12 H 3.902491 3.913601 3.346354 2.113449 1.093143 13 H 4.155798 3.388659 2.125280 1.089669 2.125514 14 H 3.441363 2.116667 1.089400 2.125784 3.394873 15 H 2.147653 1.094469 2.105432 3.352953 3.947118 16 C 1.512695 2.531808 3.811761 4.426907 4.124087 17 H 2.163106 3.433227 4.593921 4.965917 4.375159 18 H 2.172074 2.764566 3.967666 4.558985 4.284203 19 H 2.170446 2.958940 4.333195 5.178003 5.054297 20 H 1.080458 2.123518 2.939902 3.400867 3.217883 6 7 8 9 10 6 C 0.000000 7 H 1.093755 0.000000 8 C 1.520581 2.181041 0.000000 9 H 2.187499 2.531646 1.096946 0.000000 10 H 2.176824 3.094552 1.094364 1.782772 0.000000 11 H 2.152562 2.535682 1.099756 1.766065 1.766501 12 H 2.159404 2.412284 3.332221 4.240788 3.694418 13 H 3.432050 4.242960 4.168423 5.150241 3.851567 14 H 4.132259 5.056652 4.712740 5.380014 4.155045 15 H 3.989103 4.653776 4.679460 4.908286 4.424968 16 C 3.303728 3.434604 3.925198 3.639165 4.235311 17 H 3.294012 3.136121 3.803011 3.315976 4.348075 18 H 3.717452 3.728351 4.651707 4.517833 4.995413 19 H 4.241470 4.459668 4.622738 4.203847 4.777640 20 H 2.314625 2.995503 2.203560 2.054438 2.179154 11 12 13 14 15 11 H 0.000000 12 H 3.458842 0.000000 13 H 4.531147 2.407316 0.000000 14 H 5.488168 4.129736 2.350523 0.000000 15 H 5.705543 4.777853 4.100563 2.372161 0.000000 16 C 4.934017 4.874099 5.450129 4.630569 2.705431 17 H 4.694798 5.031434 6.012752 5.513464 3.764379 18 H 5.608581 4.868535 5.479241 4.680874 2.686697 19 H 5.672541 5.879072 6.192090 5.013313 2.860987 20 H 3.300021 4.231275 4.476513 3.889365 2.946606 16 17 18 19 20 16 C 0.000000 17 H 1.095431 0.000000 18 H 1.095003 1.771039 0.000000 19 H 1.100972 1.764963 1.772034 0.000000 20 H 2.182527 2.495994 3.088407 2.600160 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4298225 1.9099297 1.2828757 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.8434704993 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000012 -0.000131 0.000775 Rot= 1.000000 -0.000118 -0.000037 -0.000040 Ang= -0.01 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) = -311.975403802 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009663338 -0.003992544 -0.004367424 2 6 -0.000065995 -0.000021966 0.000068134 3 6 -0.000033410 -0.000010405 0.000002154 4 6 -0.000053802 0.000050081 0.000058111 5 6 -0.000071668 0.000094260 0.000083175 6 6 -0.009436947 0.003921936 0.004209997 7 1 -0.000012861 -0.000008826 0.000008371 8 6 0.000061917 0.000019294 -0.000052300 9 1 -0.000010687 -0.000010541 0.000012226 10 1 0.000003767 0.000000737 0.000004902 11 1 -0.000002113 0.000004968 -0.000005405 12 1 -0.000003614 -0.000013974 -0.000025020 13 1 0.000027496 -0.000030565 -0.000037584 14 1 0.000017750 -0.000007752 -0.000013718 15 1 0.000009494 0.000020949 0.000016685 16 6 -0.000114207 0.000028639 0.000024024 17 1 0.000022787 0.000004708 0.000001779 18 1 0.000015437 0.000003962 -0.000000117 19 1 0.000000834 0.000000980 0.000009383 20 1 -0.000017516 -0.000053941 0.000002629 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663338 RMS 0.002043806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010822492 RMS 0.001212105 Search for a local minimum. Step number 18 out of a maximum of 92 on scan point 16 out of 21 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 16 17 18 DE= -1.33D-06 DEPred=-1.16D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 2.0019D+00 6.7848D-02 Trust test= 1.15D+00 RLast= 2.26D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00083 0.00485 0.00637 0.01148 0.01761 Eigenvalues --- 0.02200 0.02392 0.02810 0.02965 0.03541 Eigenvalues --- 0.04162 0.06757 0.06799 0.06908 0.07139 Eigenvalues --- 0.09418 0.12791 0.13116 0.13938 0.14539 Eigenvalues --- 0.15014 0.15456 0.15572 0.16001 0.16110 Eigenvalues --- 0.16297 0.16503 0.16590 0.19475 0.20030 Eigenvalues --- 0.22058 0.24382 0.28832 0.29504 0.31724 Eigenvalues --- 0.33222 0.33397 0.33805 0.34025 0.34062 Eigenvalues --- 0.34168 0.34371 0.34583 0.34977 0.35029 Eigenvalues --- 0.35058 0.35115 0.42225 0.42777 0.48227 Eigenvalues --- 0.55391 0.57842 1.037771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-8.04587320D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25318 -0.16505 -0.10852 -0.09422 0.08173 RFO-DIIS coefs: 0.03002 0.00286 Iteration 1 RMS(Cart)= 0.00080984 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67395 0.00007 0.00022 -0.00011 0.00012 2.67407 R2 4.34826 -0.01082 -0.00000 0.00000 -0.00000 4.34826 R3 2.85858 0.00004 0.00026 -0.00003 0.00023 2.85881 R4 2.04177 -0.00004 -0.00006 -0.00008 -0.00014 2.04163 R5 2.62248 -0.00025 0.00026 -0.00024 0.00002 2.62250 R6 2.06825 0.00000 0.00000 -0.00001 -0.00001 2.06824 R7 2.67850 -0.00034 0.00017 -0.00015 0.00002 2.67851 R8 2.05867 -0.00001 -0.00006 -0.00001 -0.00007 2.05860 R9 2.61796 -0.00013 -0.00005 -0.00008 -0.00013 2.61783 R10 2.05918 -0.00000 -0.00007 0.00004 -0.00003 2.05914 R11 2.67680 0.00014 0.00012 -0.00008 0.00004 2.67684 R12 2.06574 0.00001 0.00002 0.00004 0.00006 2.06580 R13 2.06690 0.00001 0.00001 0.00002 0.00003 2.06693 R14 2.87348 0.00004 0.00016 -0.00007 0.00009 2.87357 R15 2.07293 0.00000 -0.00011 0.00005 -0.00006 2.07287 R16 2.06805 0.00000 0.00004 0.00000 0.00004 2.06809 R17 2.07824 0.00000 -0.00009 0.00005 -0.00004 2.07820 R18 2.07006 -0.00000 0.00001 -0.00001 0.00000 2.07007 R19 2.06926 -0.00001 0.00003 -0.00002 0.00001 2.06927 R20 2.08054 0.00000 -0.00019 0.00010 -0.00009 2.08044 A1 2.08878 -0.00012 -0.00007 -0.00045 -0.00052 2.08826 A2 2.02434 0.00009 0.00003 -0.00001 0.00002 2.02436 A3 1.98240 -0.00000 -0.00015 -0.00004 -0.00019 1.98221 A4 2.21056 -0.00056 0.00001 -0.00015 -0.00014 2.21042 A5 2.04428 0.00028 0.00023 -0.00001 0.00023 2.04450 A6 2.01635 0.00026 -0.00021 0.00018 -0.00002 2.01632 A7 2.17691 -0.00096 -0.00011 -0.00018 -0.00028 2.17663 A8 2.04015 0.00045 0.00012 0.00004 0.00016 2.04031 A9 2.01357 0.00047 0.00011 0.00001 0.00012 2.01369 A10 2.16407 -0.00086 -0.00007 0.00006 -0.00001 2.16406 A11 2.01248 0.00046 -0.00011 0.00023 0.00012 2.01259 A12 2.05716 0.00036 0.00032 -0.00045 -0.00013 2.05703 A13 2.17966 -0.00027 0.00043 0.00026 0.00069 2.18035 A14 2.03369 0.00016 0.00008 -0.00011 -0.00003 2.03366 A15 2.06230 0.00010 -0.00052 -0.00010 -0.00062 2.06168 A16 2.00708 0.00002 -0.00004 -0.00014 -0.00018 2.00690 A17 2.07675 -0.00003 0.00017 0.00011 0.00029 2.07703 A18 1.95555 -0.00000 0.00002 -0.00001 0.00001 1.95556 A19 1.96125 -0.00003 -0.00006 -0.00008 -0.00015 1.96110 A20 1.94895 -0.00000 0.00004 0.00003 0.00007 1.94902 A21 1.90970 0.00002 -0.00014 0.00003 -0.00011 1.90959 A22 1.90051 0.00001 0.00002 0.00003 0.00006 1.90057 A23 1.86785 0.00001 0.00017 -0.00004 0.00014 1.86799 A24 1.87171 -0.00000 -0.00002 0.00003 0.00001 1.87172 A25 1.93833 -0.00003 -0.00020 0.00011 -0.00010 1.93823 A26 1.95139 -0.00002 -0.00017 -0.00001 -0.00018 1.95121 A27 1.94272 0.00001 0.00011 -0.00012 -0.00001 1.94271 A28 1.88331 0.00001 0.00001 -0.00002 -0.00001 1.88330 A29 1.86653 0.00002 0.00022 0.00002 0.00024 1.86677 A30 1.87792 0.00001 0.00006 0.00002 0.00008 1.87800 D1 2.67074 0.00002 0.00053 0.00064 0.00118 2.67192 D2 -0.29669 0.00011 0.00028 0.00044 0.00071 -0.29598 D3 -1.13074 -0.00003 0.00019 -0.00014 0.00005 -1.13069 D4 2.18501 0.00006 -0.00007 -0.00035 -0.00042 2.18460 D5 -2.89049 -0.00000 -0.00063 -0.00038 -0.00101 -2.89150 D6 -0.78579 -0.00001 -0.00088 -0.00033 -0.00121 -0.78701 D7 1.31506 -0.00001 -0.00085 -0.00039 -0.00124 1.31382 D8 0.89619 0.00001 -0.00036 0.00037 0.00001 0.89620 D9 3.00089 0.00000 -0.00061 0.00042 -0.00019 3.00070 D10 -1.18144 0.00000 -0.00058 0.00036 -0.00022 -1.18166 D11 -0.50242 0.00016 0.00034 -0.00019 0.00015 -0.50227 D12 2.99872 0.00016 -0.00008 0.00022 0.00013 2.99886 D13 2.46743 0.00008 0.00063 0.00000 0.00063 2.46806 D14 -0.31461 0.00007 0.00021 0.00041 0.00062 -0.31400 D15 0.06694 0.00004 -0.00011 0.00002 -0.00010 0.06684 D16 -2.73366 0.00004 -0.00065 0.00064 -0.00001 -2.73367 D17 2.85385 0.00005 0.00031 -0.00038 -0.00007 2.85378 D18 0.05325 0.00005 -0.00023 0.00025 0.00002 0.05327 D19 0.56895 -0.00004 -0.00010 0.00043 0.00033 0.56928 D20 -2.43812 0.00001 0.00004 -0.00001 0.00004 -2.43808 D21 -2.92167 -0.00003 0.00037 -0.00008 0.00029 -2.92139 D22 0.35445 0.00002 0.00051 -0.00053 -0.00001 0.35444 D23 -2.70707 0.00005 0.00038 -0.00007 0.00030 -2.70677 D24 1.18440 0.00007 0.00016 -0.00001 0.00015 1.18456 D25 0.29797 0.00000 0.00027 0.00038 0.00065 0.29862 D26 -2.09374 0.00002 0.00006 0.00044 0.00050 -2.09324 D27 -2.90148 0.00000 0.00134 -0.00005 0.00128 -2.90020 D28 -0.75995 -0.00001 0.00135 -0.00005 0.00129 -0.75865 D29 1.30945 0.00000 0.00126 0.00002 0.00128 1.31073 D30 0.96952 0.00001 0.00116 0.00006 0.00121 0.97074 D31 3.11106 0.00000 0.00117 0.00006 0.00123 3.11229 D32 -1.10273 0.00001 0.00108 0.00013 0.00121 -1.10152 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002412 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-3.407114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362945 -0.150292 0.003164 2 6 0 0.002147 0.280660 1.300610 3 6 0 1.287704 0.532580 1.758623 4 6 0 2.456892 -0.104903 1.273175 5 6 0 2.467193 -1.008335 0.223057 6 6 0 1.593665 -0.966533 -0.891280 7 1 0 1.431352 -1.927697 -1.387417 8 6 0 1.723167 0.175207 -1.887257 9 1 0 0.859246 0.242328 -2.559834 10 1 0 1.855830 1.137721 -1.383627 11 1 0 2.609749 0.011970 -2.517131 12 1 0 3.119443 -1.878534 0.334188 13 1 0 3.302466 -0.113283 1.960397 14 1 0 1.379453 0.988828 2.743578 15 1 0 -0.778658 0.272697 2.067508 16 6 0 -1.635717 -0.944614 -0.191036 17 1 0 -1.657733 -1.417240 -1.179021 18 1 0 -1.741930 -1.732801 0.561644 19 1 0 -2.524633 -0.298547 -0.124258 20 1 0 -0.158995 0.542270 -0.800571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415055 0.000000 3 C 2.504514 1.387766 0.000000 4 C 3.092971 2.484992 1.417408 0.000000 5 C 2.965514 2.983134 2.474587 1.385296 0.000000 6 C 2.301000 2.982081 3.059892 2.484438 1.416525 7 H 2.883120 3.760978 3.996394 3.384237 2.124104 8 C 2.833991 3.624297 3.689145 3.256555 2.531358 9 H 2.866506 3.954633 4.349356 4.167134 3.448787 10 H 2.916355 3.372806 3.250031 2.993991 2.749682 11 H 3.900657 4.631083 4.505653 3.795187 2.927452 12 H 3.901720 3.913263 3.346304 2.113395 1.093172 13 H 4.155402 3.388600 2.125351 1.089651 2.125359 14 H 3.441426 2.116750 1.089365 2.125843 3.394830 15 H 2.147849 1.094465 2.105422 3.352959 3.946974 16 C 1.512816 2.531582 3.811780 4.427017 4.124246 17 H 2.163144 3.433167 4.594251 4.966451 4.375847 18 H 2.172057 2.764399 3.967794 4.559214 4.284415 19 H 2.170510 2.958099 4.332427 5.177442 5.053984 20 H 1.080383 2.123528 2.939814 3.400312 3.216995 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 C 1.520629 2.181101 0.000000 9 H 2.187416 2.531970 1.096916 0.000000 10 H 2.176930 3.094670 1.094384 1.782800 0.000000 11 H 2.152507 2.535189 1.099733 1.766111 1.766505 12 H 2.159054 2.411637 3.332005 4.240508 3.693968 13 H 3.432214 4.242761 4.169155 5.150560 3.852305 14 H 4.132979 5.057067 4.714314 5.380898 4.157273 15 H 3.989742 4.654287 4.680684 4.908763 4.427090 16 C 3.304502 3.435795 3.925974 3.639351 4.236661 17 H 3.295075 3.137903 3.803679 3.316020 4.349116 18 H 3.718111 3.729147 4.652366 4.517839 4.996784 19 H 4.242041 4.460887 4.623464 4.204190 4.778843 20 H 2.314418 2.995718 2.204123 2.054698 2.180375 11 12 13 14 15 11 H 0.000000 12 H 3.458875 0.000000 13 H 4.532527 2.407107 0.000000 14 H 5.490258 4.129708 2.350744 0.000000 15 H 5.706855 4.777802 4.100735 2.372206 0.000000 16 C 4.934547 4.874383 5.450268 4.630487 2.705073 17 H 4.695166 5.032296 6.013303 5.513660 3.764121 18 H 5.608938 4.868872 5.479532 4.680933 2.686549 19 H 5.673107 5.878956 6.191542 5.012355 2.859823 20 H 3.300566 4.230381 4.475981 3.889374 2.946614 16 17 18 19 20 16 C 0.000000 17 H 1.095433 0.000000 18 H 1.095009 1.771040 0.000000 19 H 1.100924 1.765082 1.772052 0.000000 20 H 2.182446 2.495820 3.088246 2.600119 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4289855 1.9100962 1.2824937 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.8263734868 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000060 -0.000095 0.000075 Rot= 1.000000 -0.000014 0.000014 -0.000034 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) = -311.975404208 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009529547 -0.003957331 -0.004285140 2 6 -0.000000864 0.000019091 0.000041376 3 6 -0.000051418 -0.000047840 -0.000050496 4 6 -0.000076048 0.000077260 0.000068345 5 6 0.000015732 -0.000002256 -0.000011978 6 6 -0.009462222 0.003941771 0.004276626 7 1 -0.000012447 0.000006326 0.000005757 8 6 0.000028942 -0.000004827 0.000020232 9 1 -0.000014433 -0.000000040 -0.000013416 10 1 -0.000010562 -0.000013403 0.000009523 11 1 0.000002426 0.000005276 -0.000013467 12 1 0.000004991 0.000001625 0.000002156 13 1 0.000030319 -0.000029316 -0.000022684 14 1 0.000018137 0.000003669 0.000001566 15 1 0.000000085 0.000003461 -0.000002552 16 6 0.000000970 -0.000019862 0.000005898 17 1 0.000000557 0.000005704 0.000002502 18 1 0.000000474 0.000003602 -0.000005344 19 1 -0.000013143 0.000013164 0.000002460 20 1 0.000008957 -0.000006074 -0.000031366 ------------------------------------------------------------------- Cartesian Forces: Max 0.009529547 RMS 0.002034000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010841434 RMS 0.001213437 Search for a local minimum. Step number 19 out of a maximum of 92 on scan point 16 out of 21 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 16 17 18 19 DE= -4.06D-07 DEPred=-3.41D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.38D-03 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00084 0.00503 0.00633 0.01164 0.01758 Eigenvalues --- 0.02204 0.02422 0.02766 0.02919 0.03564 Eigenvalues --- 0.04018 0.06736 0.06836 0.06934 0.07138 Eigenvalues --- 0.09039 0.12515 0.13095 0.13965 0.14606 Eigenvalues --- 0.14948 0.15469 0.15564 0.15954 0.16074 Eigenvalues --- 0.16315 0.16555 0.17314 0.19715 0.21578 Eigenvalues --- 0.21931 0.22497 0.28779 0.29687 0.31720 Eigenvalues --- 0.33222 0.33370 0.34025 0.34062 0.34156 Eigenvalues --- 0.34332 0.34357 0.34896 0.34986 0.35027 Eigenvalues --- 0.35077 0.35284 0.42222 0.42928 0.48178 Eigenvalues --- 0.52351 0.57718 1.023041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.83053743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13236 0.06799 -0.26687 0.01893 0.08584 RFO-DIIS coefs: -0.04048 0.00275 -0.00051 Iteration 1 RMS(Cart)= 0.00055997 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67407 0.00004 0.00013 -0.00001 0.00013 2.67420 R2 4.34826 -0.01084 -0.00000 0.00000 0.00000 4.34826 R3 2.85881 0.00001 0.00012 -0.00006 0.00007 2.85888 R4 2.04163 0.00002 0.00001 0.00004 0.00005 2.04168 R5 2.62250 -0.00025 -0.00003 -0.00010 -0.00013 2.62237 R6 2.06824 -0.00000 -0.00001 -0.00000 -0.00001 2.06822 R7 2.67851 -0.00032 0.00015 -0.00014 0.00001 2.67852 R8 2.05860 0.00000 -0.00003 0.00003 0.00000 2.05861 R9 2.61783 -0.00010 -0.00013 0.00008 -0.00005 2.61778 R10 2.05914 0.00001 -0.00002 0.00004 0.00002 2.05916 R11 2.67684 0.00010 0.00008 0.00007 0.00015 2.67700 R12 2.06580 0.00000 0.00002 0.00000 0.00002 2.06581 R13 2.06693 -0.00001 -0.00000 -0.00002 -0.00002 2.06691 R14 2.87357 -0.00001 0.00005 -0.00010 -0.00005 2.87352 R15 2.07287 0.00002 -0.00003 0.00006 0.00003 2.07290 R16 2.06809 -0.00001 0.00002 -0.00003 -0.00001 2.06807 R17 2.07820 0.00001 -0.00002 0.00003 0.00001 2.07821 R18 2.07007 -0.00000 -0.00000 -0.00001 -0.00002 2.07005 R19 2.06927 -0.00001 0.00001 -0.00002 -0.00001 2.06926 R20 2.08044 0.00002 -0.00005 0.00007 0.00003 2.08047 A1 2.08826 -0.00003 -0.00023 0.00003 -0.00020 2.08806 A2 2.02436 0.00003 -0.00003 0.00006 0.00003 2.02439 A3 1.98221 -0.00001 -0.00003 -0.00009 -0.00012 1.98209 A4 2.21042 -0.00056 -0.00004 -0.00013 -0.00017 2.21025 A5 2.04450 0.00026 0.00006 0.00001 0.00008 2.04458 A6 2.01632 0.00028 -0.00003 0.00013 0.00010 2.01642 A7 2.17663 -0.00090 0.00000 0.00008 0.00008 2.17672 A8 2.04031 0.00045 0.00006 0.00007 0.00013 2.04044 A9 2.01369 0.00043 0.00003 -0.00012 -0.00009 2.01360 A10 2.16406 -0.00085 0.00006 0.00009 0.00015 2.16421 A11 2.01259 0.00048 0.00003 0.00017 0.00019 2.01279 A12 2.05703 0.00034 -0.00000 -0.00029 -0.00029 2.05674 A13 2.18035 -0.00039 0.00021 -0.00005 0.00016 2.18050 A14 2.03366 0.00019 0.00009 -0.00010 -0.00001 2.03365 A15 2.06168 0.00019 -0.00026 0.00014 -0.00013 2.06155 A16 2.00690 0.00001 -0.00002 0.00006 0.00004 2.00694 A17 2.07703 -0.00001 0.00008 -0.00001 0.00007 2.07710 A18 1.95556 0.00001 0.00006 0.00003 0.00009 1.95566 A19 1.96110 -0.00000 -0.00003 -0.00001 -0.00004 1.96106 A20 1.94902 -0.00002 -0.00005 -0.00007 -0.00012 1.94890 A21 1.90959 0.00002 0.00000 0.00012 0.00012 1.90970 A22 1.90057 0.00001 0.00001 -0.00001 -0.00000 1.90056 A23 1.86799 -0.00001 0.00006 -0.00005 0.00001 1.86800 A24 1.87172 0.00001 0.00002 0.00003 0.00005 1.87177 A25 1.93823 -0.00000 -0.00004 0.00005 0.00001 1.93824 A26 1.95121 0.00000 -0.00008 0.00007 -0.00001 1.95120 A27 1.94271 -0.00001 0.00001 -0.00007 -0.00006 1.94264 A28 1.88330 0.00000 0.00000 0.00003 0.00003 1.88333 A29 1.86677 0.00000 0.00015 -0.00009 0.00006 1.86683 A30 1.87800 0.00000 -0.00002 0.00001 -0.00001 1.87799 D1 2.67192 -0.00002 -0.00012 0.00014 0.00002 2.67194 D2 -0.29598 0.00005 -0.00014 0.00007 -0.00007 -0.29605 D3 -1.13069 -0.00003 -0.00057 0.00010 -0.00047 -1.13116 D4 2.18460 0.00005 -0.00060 0.00003 -0.00056 2.18403 D5 -2.89150 -0.00000 -0.00154 -0.00008 -0.00162 -2.89312 D6 -0.78701 0.00000 -0.00162 0.00003 -0.00159 -0.78859 D7 1.31382 0.00000 -0.00170 0.00004 -0.00166 1.31217 D8 0.89620 -0.00001 -0.00110 -0.00010 -0.00120 0.89500 D9 3.00070 -0.00000 -0.00118 0.00002 -0.00117 2.99953 D10 -1.18166 -0.00000 -0.00126 0.00002 -0.00123 -1.18289 D11 -0.50227 0.00012 0.00062 0.00001 0.00062 -0.50164 D12 2.99886 0.00009 0.00031 -0.00008 0.00023 2.99909 D13 2.46806 0.00005 0.00065 0.00007 0.00071 2.46878 D14 -0.31400 0.00002 0.00034 -0.00003 0.00032 -0.31368 D15 0.06684 -0.00004 -0.00008 -0.00003 -0.00011 0.06673 D16 -2.73367 -0.00003 -0.00038 0.00015 -0.00023 -2.73390 D17 2.85378 -0.00001 0.00022 0.00009 0.00031 2.85409 D18 0.05327 0.00000 -0.00007 0.00027 0.00020 0.05346 D19 0.56928 -0.00013 -0.00022 -0.00010 -0.00032 0.56896 D20 -2.43808 -0.00004 -0.00052 0.00005 -0.00047 -2.43855 D21 -2.92139 -0.00012 0.00009 -0.00019 -0.00011 -2.92149 D22 0.35444 -0.00003 -0.00022 -0.00005 -0.00026 0.35417 D23 -2.70677 0.00005 0.00037 0.00023 0.00060 -2.70617 D24 1.18456 0.00004 0.00019 0.00011 0.00030 1.18485 D25 0.29862 -0.00004 0.00070 0.00007 0.00077 0.29939 D26 -2.09324 -0.00004 0.00052 -0.00005 0.00047 -2.09277 D27 -2.90020 0.00001 0.00002 0.00008 0.00010 -2.90010 D28 -0.75865 -0.00000 -0.00003 0.00001 -0.00002 -0.75867 D29 1.31073 0.00000 -0.00004 0.00008 0.00005 1.31077 D30 0.97074 0.00000 -0.00012 -0.00004 -0.00016 0.97057 D31 3.11229 -0.00001 -0.00017 -0.00011 -0.00029 3.11200 D32 -1.10152 -0.00000 -0.00018 -0.00004 -0.00022 -1.10174 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-7.965299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362735 -0.150453 0.003148 2 6 0 0.002003 0.280754 1.300685 3 6 0 1.287471 0.532419 1.758875 4 6 0 2.456728 -0.104936 1.273407 5 6 0 2.467365 -1.008148 0.223137 6 6 0 1.593881 -0.966625 -0.891346 7 1 0 1.431551 -1.927896 -1.387250 8 6 0 1.723163 0.174987 -1.887458 9 1 0 0.859182 0.241838 -2.560013 10 1 0 1.855546 1.137540 -1.383845 11 1 0 2.609771 0.011956 -2.517360 12 1 0 3.120049 -1.878059 0.334052 13 1 0 3.302391 -0.113449 1.960532 14 1 0 1.379291 0.988695 2.743812 15 1 0 -0.779045 0.273274 2.067329 16 6 0 -1.635720 -0.944510 -0.191029 17 1 0 -1.658419 -1.416134 -1.179468 18 1 0 -1.741503 -1.733422 0.560943 19 1 0 -2.524518 -0.298393 -0.122969 20 1 0 -0.158753 0.542045 -0.800668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415123 0.000000 3 C 2.504410 1.387697 0.000000 4 C 3.092734 2.484991 1.417414 0.000000 5 C 2.965384 2.983352 2.474669 1.385270 0.000000 6 C 2.301000 2.982453 3.060177 2.484586 1.416605 7 H 2.883050 3.761215 3.996499 3.384268 2.124192 8 C 2.833951 3.624615 3.689625 3.256923 2.531453 9 H 2.866490 3.954903 4.349788 4.167435 3.448861 10 H 2.916067 3.372892 3.250471 2.994354 2.749670 11 H 3.900658 4.631433 4.506167 3.795656 2.927664 12 H 3.901783 3.913703 3.346471 2.113374 1.093181 13 H 4.155222 3.388710 2.125491 1.089660 2.125158 14 H 3.441446 2.116771 1.089367 2.125792 3.394862 15 H 2.147953 1.094457 2.105420 3.353146 3.947438 16 C 1.512852 2.531525 3.811626 4.426917 4.124426 17 H 2.163176 3.433306 4.594452 4.966918 4.376739 18 H 2.172079 2.764767 3.967841 4.559026 4.284239 19 H 2.170507 2.957281 4.331610 5.176882 5.053953 20 H 1.080409 2.123629 2.939884 3.400164 3.216795 6 7 8 9 10 6 C 0.000000 7 H 1.093761 0.000000 8 C 1.520602 2.181138 0.000000 9 H 2.187376 2.531941 1.096933 0.000000 10 H 2.176817 3.094621 1.094377 1.782805 0.000000 11 H 2.152574 2.535424 1.099740 1.766134 1.766536 12 H 2.159052 2.411719 3.331876 4.240412 3.693775 13 H 3.432219 4.242630 4.169435 5.150808 3.852686 14 H 4.133243 5.057164 4.714768 5.381344 4.157706 15 H 3.990223 4.654675 4.680924 4.908877 4.427034 16 C 3.304732 3.436007 3.925970 3.639236 4.236352 17 H 3.295835 3.138947 3.803685 3.315583 4.348675 18 H 3.717782 3.728478 4.651946 4.517253 4.996337 19 H 4.242422 4.461409 4.623885 4.204813 4.778773 20 H 2.314310 2.995622 2.203963 2.054655 2.179933 11 12 13 14 15 11 H 0.000000 12 H 3.458770 0.000000 13 H 4.532876 2.406769 0.000000 14 H 5.490722 4.129826 2.350864 0.000000 15 H 5.707165 4.778642 4.101107 2.372314 0.000000 16 C 4.934656 4.874891 5.450213 4.630428 2.705009 17 H 4.695407 5.033674 6.013836 5.513893 3.764185 18 H 5.608554 4.868993 5.479419 4.681260 2.687444 19 H 5.673654 5.879231 6.190966 5.011463 2.858476 20 H 3.300416 4.230252 4.475870 3.889526 2.946593 16 17 18 19 20 16 C 0.000000 17 H 1.095425 0.000000 18 H 1.095004 1.771046 0.000000 19 H 1.100937 1.765124 1.772049 0.000000 20 H 2.182415 2.495387 3.088176 2.600473 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287052 1.9101836 1.2823783 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.8207339533 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000010 -0.000058 0.000008 Rot= 1.000000 0.000004 0.000013 -0.000004 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) = -311.975404297 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009505770 -0.003946307 -0.004311868 2 6 0.000022044 0.000003644 0.000013776 3 6 -0.000026953 -0.000016494 -0.000030055 4 6 -0.000035688 0.000042891 0.000030484 5 6 0.000005351 -0.000009669 -0.000031372 6 6 -0.009509724 0.003951325 0.004333545 7 1 0.000001740 0.000002954 -0.000001001 8 6 0.000021176 -0.000004075 0.000016998 9 1 -0.000004698 -0.000000316 -0.000008970 10 1 -0.000003632 -0.000004150 0.000002742 11 1 0.000001198 0.000002903 -0.000006954 12 1 0.000001665 0.000003654 0.000007284 13 1 0.000011781 -0.000013216 -0.000008399 14 1 0.000004880 0.000000025 0.000003777 15 1 -0.000002418 -0.000001487 -0.000004620 16 6 0.000020116 -0.000017478 0.000001005 17 1 -0.000002706 0.000002464 -0.000000033 18 1 -0.000002828 0.000000599 -0.000002834 19 1 -0.000007066 0.000006977 0.000001046 20 1 -0.000000008 -0.000004243 -0.000004550 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509724 RMS 0.002038638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010869993 RMS 0.001216489 Search for a local minimum. Step number 20 out of a maximum of 92 on scan point 16 out of 21 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 16 17 18 19 20 DE= -8.95D-08 DEPred=-7.97D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.03D-03 DXMaxT set to 1.19D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00085 0.00505 0.00650 0.01137 0.01785 Eigenvalues --- 0.02214 0.02440 0.02837 0.02867 0.03527 Eigenvalues --- 0.04169 0.06758 0.06815 0.06947 0.07153 Eigenvalues --- 0.10145 0.12124 0.13194 0.13878 0.14442 Eigenvalues --- 0.14955 0.15464 0.15508 0.15673 0.16074 Eigenvalues --- 0.16349 0.16471 0.16962 0.19947 0.20820 Eigenvalues --- 0.22025 0.23052 0.28761 0.29646 0.31890 Eigenvalues --- 0.33233 0.33409 0.34007 0.34060 0.34111 Eigenvalues --- 0.34301 0.34360 0.34702 0.34961 0.35037 Eigenvalues --- 0.35072 0.35109 0.41943 0.43325 0.46423 Eigenvalues --- 0.50858 0.57669 0.951791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.42685824D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.06758 0.06234 -0.18487 0.02871 0.03119 RFO-DIIS coefs: 0.00140 -0.00538 -0.00097 0.00000 Iteration 1 RMS(Cart)= 0.00025713 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67420 0.00005 0.00004 -0.00002 0.00002 2.67421 R2 4.34826 -0.01087 -0.00000 0.00000 0.00000 4.34826 R3 2.85888 -0.00000 -0.00000 0.00001 0.00001 2.85888 R4 2.04168 0.00000 -0.00000 0.00001 0.00001 2.04169 R5 2.62237 -0.00022 -0.00006 -0.00002 -0.00009 2.62228 R6 2.06822 -0.00000 0.00000 -0.00001 -0.00001 2.06822 R7 2.67852 -0.00031 -0.00001 -0.00002 -0.00003 2.67850 R8 2.05861 0.00000 0.00000 0.00001 0.00001 2.05862 R9 2.61778 -0.00012 -0.00003 0.00005 0.00002 2.61780 R10 2.05916 0.00000 0.00001 0.00000 0.00001 2.05917 R11 2.67700 0.00007 0.00004 -0.00002 0.00001 2.67701 R12 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R13 2.06691 -0.00000 -0.00000 -0.00001 -0.00001 2.06690 R14 2.87352 -0.00001 -0.00002 -0.00001 -0.00002 2.87350 R15 2.07290 0.00001 0.00001 0.00002 0.00003 2.07293 R16 2.06807 -0.00000 -0.00000 -0.00001 -0.00001 2.06806 R17 2.07821 0.00000 0.00001 0.00000 0.00001 2.07822 R18 2.07005 -0.00000 -0.00001 0.00000 -0.00001 2.07005 R19 2.06926 -0.00000 -0.00000 -0.00001 -0.00001 2.06925 R20 2.08047 0.00001 0.00002 0.00002 0.00003 2.08050 A1 2.08806 0.00000 -0.00009 0.00005 -0.00005 2.08801 A2 2.02439 0.00000 0.00001 0.00002 0.00004 2.02443 A3 1.98209 -0.00000 -0.00002 -0.00004 -0.00006 1.98203 A4 2.21025 -0.00052 0.00000 -0.00006 -0.00006 2.21020 A5 2.04458 0.00024 -0.00003 0.00001 -0.00002 2.04456 A6 2.01642 0.00026 0.00003 0.00004 0.00007 2.01649 A7 2.17672 -0.00091 0.00001 -0.00000 0.00001 2.17672 A8 2.04044 0.00044 0.00000 0.00005 0.00005 2.04049 A9 2.01360 0.00044 -0.00001 -0.00003 -0.00004 2.01356 A10 2.16421 -0.00087 0.00002 0.00003 0.00005 2.16426 A11 2.01279 0.00046 0.00005 0.00006 0.00011 2.01290 A12 2.05674 0.00038 -0.00008 -0.00010 -0.00018 2.05656 A13 2.18050 -0.00040 0.00001 0.00001 0.00001 2.18052 A14 2.03365 0.00019 0.00001 -0.00006 -0.00004 2.03361 A15 2.06155 0.00020 -0.00001 0.00005 0.00004 2.06159 A16 2.00694 0.00001 -0.00000 0.00005 0.00004 2.00698 A17 2.07710 -0.00003 -0.00002 -0.00006 -0.00008 2.07702 A18 1.95566 0.00001 0.00002 0.00002 0.00004 1.95570 A19 1.96106 0.00000 -0.00003 0.00002 -0.00001 1.96105 A20 1.94890 -0.00001 -0.00001 -0.00003 -0.00004 1.94886 A21 1.90970 0.00001 0.00002 0.00003 0.00006 1.90976 A22 1.90056 0.00000 0.00000 -0.00001 -0.00000 1.90056 A23 1.86800 -0.00001 -0.00001 -0.00003 -0.00003 1.86796 A24 1.87177 0.00000 0.00001 0.00001 0.00002 1.87179 A25 1.93824 0.00000 0.00002 -0.00000 0.00002 1.93826 A26 1.95120 0.00001 -0.00000 0.00004 0.00004 1.95124 A27 1.94264 -0.00001 -0.00003 -0.00002 -0.00005 1.94259 A28 1.88333 -0.00000 0.00001 0.00001 0.00002 1.88335 A29 1.86683 -0.00000 0.00002 -0.00003 -0.00001 1.86682 A30 1.87799 -0.00000 -0.00001 -0.00001 -0.00002 1.87797 D1 2.67194 -0.00003 -0.00004 0.00001 -0.00002 2.67192 D2 -0.29605 0.00003 -0.00007 0.00005 -0.00002 -0.29607 D3 -1.13116 -0.00003 -0.00020 0.00005 -0.00015 -1.13131 D4 2.18403 0.00003 -0.00023 0.00009 -0.00014 2.18389 D5 -2.89312 -0.00000 -0.00074 -0.00003 -0.00076 -2.89389 D6 -0.78859 0.00000 -0.00071 0.00002 -0.00070 -0.78929 D7 1.31217 0.00000 -0.00075 0.00002 -0.00073 1.31144 D8 0.89500 -0.00001 -0.00059 -0.00008 -0.00067 0.89433 D9 2.99953 -0.00000 -0.00057 -0.00004 -0.00061 2.99893 D10 -1.18289 -0.00000 -0.00061 -0.00003 -0.00064 -1.18353 D11 -0.50164 0.00009 0.00010 0.00005 0.00015 -0.50149 D12 2.99909 0.00007 0.00010 0.00001 0.00012 2.99920 D13 2.46878 0.00002 0.00013 0.00002 0.00014 2.46892 D14 -0.31368 0.00001 0.00013 -0.00002 0.00011 -0.31358 D15 0.06673 -0.00005 -0.00001 -0.00010 -0.00012 0.06661 D16 -2.73390 -0.00003 0.00003 -0.00006 -0.00003 -2.73393 D17 2.85409 -0.00003 -0.00001 -0.00005 -0.00006 2.85403 D18 0.05346 -0.00002 0.00003 -0.00001 0.00003 0.05349 D19 0.56896 -0.00012 -0.00000 0.00007 0.00007 0.56903 D20 -2.43855 -0.00003 -0.00015 0.00011 -0.00004 -2.43859 D21 -2.92149 -0.00013 -0.00003 0.00006 0.00003 -2.92147 D22 0.35417 -0.00004 -0.00017 0.00009 -0.00008 0.35409 D23 -2.70617 0.00005 0.00007 -0.00002 0.00005 -2.70612 D24 1.18485 0.00005 0.00006 -0.00004 0.00002 1.18487 D25 0.29939 -0.00005 0.00022 -0.00007 0.00015 0.29954 D26 -2.09277 -0.00004 0.00021 -0.00009 0.00012 -2.09265 D27 -2.90010 -0.00000 -0.00006 0.00001 -0.00005 -2.90015 D28 -0.75867 -0.00001 -0.00008 -0.00001 -0.00008 -0.75875 D29 1.31077 -0.00000 -0.00005 0.00000 -0.00004 1.31073 D30 0.97057 0.00000 -0.00005 -0.00002 -0.00008 0.97050 D31 3.11200 0.00000 -0.00007 -0.00004 -0.00011 3.11189 D32 -1.10174 0.00000 -0.00005 -0.00003 -0.00007 -1.10182 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.464840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4151 -DE/DX = 0.0 ! ! R2 R(1,6) 2.301 -DE/DX = -0.0109 ! ! R3 R(1,16) 1.5129 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0804 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3877 -DE/DX = -0.0002 ! ! R6 R(2,15) 1.0945 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4174 -DE/DX = -0.0003 ! ! R8 R(3,14) 1.0894 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3853 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4166 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0932 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5206 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0969 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0944 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0997 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0954 -DE/DX = 0.0 ! ! R19 R(16,18) 1.095 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,16) 119.6368 -DE/DX = 0.0 ! ! A2 A(2,1,20) 115.9892 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.5654 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.6383 -DE/DX = -0.0005 ! ! A5 A(1,2,15) 117.1458 -DE/DX = 0.0002 ! ! A6 A(3,2,15) 115.5325 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 124.7166 -DE/DX = -0.0009 ! ! A8 A(2,3,14) 116.9084 -DE/DX = 0.0004 ! ! A9 A(4,3,14) 115.3709 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 124.0 -DE/DX = -0.0009 ! ! A11 A(3,4,13) 115.3243 -DE/DX = 0.0005 ! ! A12 A(5,4,13) 117.8423 -DE/DX = 0.0004 ! ! A13 A(4,5,6) 124.9337 -DE/DX = -0.0004 ! ! A14 A(4,5,12) 116.5197 -DE/DX = 0.0002 ! ! A15 A(6,5,12) 118.1181 -DE/DX = 0.0002 ! ! A16 A(5,6,7) 114.9893 -DE/DX = 0.0 ! ! A17 A(5,6,8) 119.0092 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.051 -DE/DX = 0.0 ! ! A19 A(6,8,9) 112.3605 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.6637 -DE/DX = 0.0 ! ! A21 A(6,8,11) 109.418 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.8943 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.0282 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.2442 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.0531 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7957 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.3052 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.9067 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.9614 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.6007 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 153.0908 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -16.9626 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -64.8107 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 125.136 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -165.7638 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -45.183 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 75.1817 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 51.2799 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 171.8606 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -67.7747 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -28.742 -DE/DX = 0.0001 ! ! D12 D(1,2,3,14) 171.8349 -DE/DX = 0.0001 ! ! D13 D(15,2,3,4) 141.4504 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -17.9726 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 3.8232 -DE/DX = -0.0001 ! ! D16 D(2,3,4,13) -156.641 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 163.5274 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 3.0632 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.5993 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) -139.7188 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -167.3893 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) 20.2927 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -155.0521 -DE/DX = 0.0 ! ! D24 D(4,5,6,8) 67.8871 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 17.1537 -DE/DX = 0.0 ! ! D26 D(12,5,6,8) -119.907 -DE/DX = 0.0 ! ! D27 D(5,6,8,9) -166.1633 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -43.4686 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 75.1017 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 55.6098 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 178.3045 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -63.1252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02262622 RMS(Int)= 0.00168968 Iteration 2 RMS(Cart)= 0.00010759 RMS(Int)= 0.00168867 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00168867 Iteration 1 RMS(Cart)= 0.00059280 RMS(Int)= 0.00004421 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00004477 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384528 -0.147515 0.008613 2 6 0 -0.007650 0.277292 1.304458 3 6 0 1.280855 0.526418 1.757783 4 6 0 2.454606 -0.104304 1.270633 5 6 0 2.481128 -1.005104 0.217603 6 6 0 1.618349 -0.972607 -0.905121 7 1 0 1.471314 -1.935348 -1.402933 8 6 0 1.744990 0.170833 -1.899454 9 1 0 0.886983 0.228603 -2.580469 10 1 0 1.861874 1.134500 -1.394147 11 1 0 2.639472 0.017832 -2.520691 12 1 0 3.141826 -1.868393 0.332733 13 1 0 3.297381 -0.109399 1.961340 14 1 0 1.373669 0.978434 2.744596 15 1 0 -0.783476 0.267406 2.076354 16 6 0 -1.660669 -0.938392 -0.177697 17 1 0 -1.693365 -1.405069 -1.168199 18 1 0 -1.760963 -1.730808 0.571330 19 1 0 -2.547630 -0.291022 -0.098238 20 1 0 -0.186468 0.548124 -0.793980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414818 0.000000 3 C 2.507445 1.388457 0.000000 4 C 3.107288 2.491879 1.418737 0.000000 5 C 2.998519 3.003299 2.481606 1.386007 0.000000 6 C 2.351000 3.014690 3.074416 2.487404 1.416317 7 H 2.938190 3.796455 4.010822 3.386376 2.123962 8 C 2.876962 3.653509 3.703680 3.260170 2.531138 9 H 2.908875 3.986903 4.366264 4.171242 3.448556 10 H 2.942383 3.392992 3.262209 2.997836 2.749385 11 H 3.945794 4.659005 4.517724 3.797792 2.927409 12 H 3.937213 3.932863 3.350985 2.112803 1.093181 13 H 4.167858 3.391792 2.124164 1.089666 2.123482 14 H 3.441601 2.115098 1.089373 2.124456 3.398026 15 H 2.146363 1.094454 2.104766 3.357459 3.966343 16 C 1.512857 2.531233 3.813701 4.441717 4.161153 17 H 2.163189 3.433075 4.597608 4.984532 4.416652 18 H 2.172105 2.764787 3.969307 4.572260 4.318230 19 H 2.170489 2.956693 4.332473 5.189512 5.089015 20 H 1.080415 2.123386 2.943638 3.415196 3.248367 6 7 8 9 10 6 C 0.000000 7 H 1.093758 0.000000 8 C 1.520589 2.181153 0.000000 9 H 2.187372 2.531940 1.096948 0.000000 10 H 2.176775 3.094605 1.094372 1.782813 0.000000 11 H 2.152609 2.535525 1.099746 1.766130 1.766552 12 H 2.157707 2.409903 3.330503 4.238922 3.692933 13 H 3.432328 4.241102 4.170633 5.152892 3.855808 14 H 4.145704 5.069680 4.728351 5.399577 4.170359 15 H 4.024374 4.694853 4.712698 4.947519 4.449057 16 C 3.358909 3.507769 3.974083 3.691303 4.264380 17 H 3.350177 3.217374 3.852335 3.364757 4.374950 18 H 3.764907 3.793042 4.691771 4.559029 5.019764 19 H 4.297790 4.534088 4.678063 4.269432 4.811987 20 H 2.362697 3.047409 2.257200 2.108538 2.213536 11 12 13 14 15 11 H 0.000000 12 H 3.457200 0.000000 13 H 4.531846 2.402211 0.000000 14 H 5.499842 4.128908 2.344683 0.000000 15 H 5.736870 4.796858 4.099830 2.367568 0.000000 16 C 4.989508 4.918272 5.463055 4.628307 2.702622 17 H 4.756822 5.083950 6.031610 5.513415 3.761941 18 H 5.655277 4.910519 5.490714 4.678567 2.685785 19 H 5.733209 5.919776 6.199920 5.006976 2.855335 20 H 3.353904 4.264573 4.490137 3.891107 2.945173 16 17 18 19 20 16 C 0.000000 17 H 1.095422 0.000000 18 H 1.094999 1.771055 0.000000 19 H 1.100955 1.765130 1.772047 0.000000 20 H 2.182385 2.495144 3.088144 2.600636 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4189085 1.8820509 1.2653745 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.5737768508 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000670 -0.000750 -0.002134 Rot= 1.000000 -0.000022 0.000052 0.000096 Ang= -0.01 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) = -311.974263200 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007960152 -0.002144308 -0.001743100 2 6 -0.000541979 -0.001420448 -0.002390527 3 6 0.002649442 -0.000538567 -0.000465859 4 6 -0.001589669 0.001774330 0.001498517 5 6 -0.002575333 -0.000378885 -0.001640584 6 6 -0.005835579 0.003940392 0.004335840 7 1 -0.000112258 -0.000011431 0.000080499 8 6 -0.002495516 0.000525726 0.001176927 9 1 -0.000110198 0.000185982 0.000086150 10 1 -0.000008901 0.000045433 -0.000077923 11 1 -0.000044754 -0.000258798 0.000097621 12 1 -0.000423944 -0.000418553 0.000407979 13 1 0.000120469 0.000197886 -0.000025794 14 1 0.000098534 0.000138079 -0.000002940 15 1 0.000095271 -0.000680326 0.000282159 16 6 0.000304964 0.000068109 -0.000005619 17 1 0.000021784 0.000012155 0.000022233 18 1 0.000000109 0.000055565 0.000001516 19 1 -0.000114154 0.000048037 -0.000057186 20 1 0.002601560 -0.001140378 -0.001579909 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960152 RMS 0.001789842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012568795 RMS 0.001642975 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00085 0.00504 0.00650 0.01137 0.01785 Eigenvalues --- 0.02213 0.02439 0.02836 0.02865 0.03527 Eigenvalues --- 0.04169 0.06758 0.06815 0.06948 0.07152 Eigenvalues --- 0.10145 0.12125 0.13194 0.13883 0.14445 Eigenvalues --- 0.14957 0.15465 0.15508 0.15674 0.16074 Eigenvalues --- 0.16349 0.16471 0.16963 0.19947 0.20819 Eigenvalues --- 0.22026 0.23053 0.28761 0.29646 0.31891 Eigenvalues --- 0.33233 0.33408 0.34007 0.34060 0.34111 Eigenvalues --- 0.34301 0.34360 0.34702 0.34961 0.35037 Eigenvalues --- 0.35072 0.35109 0.41943 0.43319 0.46421 Eigenvalues --- 0.50858 0.57671 0.951791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.49525768D-03 EMin= 8.46771626D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07286648 RMS(Int)= 0.00314096 Iteration 2 RMS(Cart)= 0.00368768 RMS(Int)= 0.00019092 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00019079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019079 Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67362 -0.00181 0.00000 -0.03511 -0.03507 2.63855 R2 4.44275 -0.01257 0.00000 0.00000 0.00000 4.44275 R3 2.85888 -0.00027 0.00000 -0.00006 -0.00006 2.85882 R4 2.04169 0.00092 0.00000 -0.00649 -0.00649 2.03520 R5 2.62380 0.00068 0.00000 0.02262 0.02252 2.64633 R6 2.06822 0.00014 0.00000 -0.00009 -0.00009 2.06813 R7 2.68102 -0.00285 0.00000 -0.02471 -0.02488 2.65615 R8 2.05862 0.00006 0.00000 0.00004 0.00004 2.05865 R9 2.61917 0.00081 0.00000 0.02014 0.02005 2.63922 R10 2.05917 0.00008 0.00000 -0.00021 -0.00021 2.05896 R11 2.67645 -0.00192 0.00000 -0.03142 -0.03138 2.64507 R12 2.06581 0.00012 0.00000 0.00016 0.00016 2.06598 R13 2.06690 -0.00001 0.00000 -0.00004 -0.00004 2.06686 R14 2.87350 -0.00069 0.00000 0.00180 0.00180 2.87529 R15 2.07293 0.00004 0.00000 -0.00091 -0.00091 2.07202 R16 2.06806 0.00000 0.00000 0.00014 0.00014 2.06821 R17 2.07822 -0.00006 0.00000 -0.00146 -0.00146 2.07676 R18 2.07005 -0.00003 0.00000 0.00041 0.00041 2.07046 R19 2.06925 -0.00004 0.00000 0.00003 0.00003 2.06928 R20 2.08050 0.00012 0.00000 -0.00238 -0.00238 2.07812 A1 2.08801 -0.00008 0.00000 0.01971 0.01908 2.10709 A2 2.02443 0.00058 0.00000 0.01666 0.01604 2.04047 A3 1.98203 0.00019 0.00000 0.00069 -0.00010 1.98194 A4 2.21444 -0.00063 0.00000 -0.00187 -0.00221 2.21223 A5 2.04253 0.00022 0.00000 0.00904 0.00909 2.05162 A6 2.01439 0.00042 0.00000 -0.01022 -0.01014 2.00425 A7 2.18449 -0.00062 0.00000 -0.01344 -0.01404 2.17044 A8 2.03675 0.00044 0.00000 -0.00129 -0.00114 2.03561 A9 2.00978 0.00042 0.00000 0.00733 0.00746 2.01724 A10 2.17201 -0.00080 0.00000 -0.01723 -0.01782 2.15419 A11 2.00898 0.00064 0.00000 0.00380 0.00397 2.01295 A12 2.05302 0.00036 0.00000 0.00647 0.00660 2.05962 A13 2.18425 -0.00056 0.00000 0.00001 -0.00043 2.18382 A14 2.03175 0.00037 0.00000 -0.00762 -0.00770 2.02404 A15 2.05983 0.00018 0.00000 0.00329 0.00317 2.06301 A16 2.00698 -0.00113 0.00000 0.00470 0.00447 2.01145 A17 2.07702 0.00258 0.00000 0.01732 0.01712 2.09414 A18 1.95570 0.00003 0.00000 0.00165 0.00141 1.95711 A19 1.96105 0.00012 0.00000 0.00496 0.00495 1.96600 A20 1.94886 0.00016 0.00000 0.00295 0.00294 1.95180 A21 1.90976 -0.00040 0.00000 -0.00820 -0.00819 1.90157 A22 1.90056 -0.00015 0.00000 0.00194 0.00192 1.90248 A23 1.86796 0.00015 0.00000 -0.00170 -0.00169 1.86627 A24 1.87179 0.00013 0.00000 -0.00039 -0.00039 1.87139 A25 1.93826 -0.00004 0.00000 -0.00555 -0.00555 1.93270 A26 1.95124 -0.00002 0.00000 0.00073 0.00072 1.95196 A27 1.94259 0.00006 0.00000 0.00372 0.00371 1.94631 A28 1.88335 0.00003 0.00000 -0.00096 -0.00096 1.88239 A29 1.86682 -0.00003 0.00000 -0.00215 -0.00215 1.86467 A30 1.87797 -0.00000 0.00000 0.00423 0.00422 1.88219 D1 2.67219 0.00093 0.00000 0.09408 0.09379 2.76598 D2 -0.29634 0.00078 0.00000 0.11712 0.11697 -0.17937 D3 -1.13103 0.00208 0.00000 0.15128 0.15143 -0.97960 D4 2.18362 0.00193 0.00000 0.17433 0.17462 2.35824 D5 -2.89389 0.00066 0.00000 0.11405 0.11402 -2.77987 D6 -0.78929 0.00066 0.00000 0.10949 0.10946 -0.67983 D7 1.31144 0.00068 0.00000 0.11797 0.11795 1.42939 D8 0.89433 -0.00061 0.00000 0.05269 0.05271 0.94704 D9 2.99893 -0.00061 0.00000 0.04813 0.04816 3.04708 D10 -1.18353 -0.00059 0.00000 0.05661 0.05665 -1.12688 D11 -0.50223 0.00099 0.00000 -0.07078 -0.07074 -0.57297 D12 2.99861 0.00009 0.00000 -0.04786 -0.04791 2.95070 D13 2.46871 0.00112 0.00000 -0.09187 -0.09176 2.37696 D14 -0.31364 0.00022 0.00000 -0.06895 -0.06892 -0.38256 D15 0.06706 -0.00028 0.00000 0.00322 0.00323 0.07028 D16 -2.73357 -0.00104 0.00000 0.02487 0.02485 -2.70872 D17 2.85429 0.00061 0.00000 -0.02088 -0.02090 2.83340 D18 0.05367 -0.00015 0.00000 0.00077 0.00072 0.05439 D19 0.57015 -0.00132 0.00000 0.06874 0.06873 0.63888 D20 -2.43831 -0.00125 0.00000 0.10745 0.10738 -2.33093 D21 -2.92026 -0.00050 0.00000 0.04596 0.04593 -2.87432 D22 0.35447 -0.00042 0.00000 0.08468 0.08458 0.43905 D23 -2.70655 -0.00048 0.00000 -0.06945 -0.06933 -2.77587 D24 1.18445 -0.00235 0.00000 -0.10065 -0.10062 1.08383 D25 0.29996 -0.00055 0.00000 -0.10949 -0.10952 0.19044 D26 -2.09223 -0.00242 0.00000 -0.14069 -0.14081 -2.23303 D27 -2.90015 0.00075 0.00000 0.04307 0.04308 -2.85707 D28 -0.75875 0.00076 0.00000 0.05146 0.05148 -0.70727 D29 1.31073 0.00076 0.00000 0.04751 0.04753 1.35826 D30 0.97050 -0.00057 0.00000 0.01176 0.01173 0.98223 D31 3.11189 -0.00056 0.00000 0.02015 0.02014 3.13202 D32 -1.10182 -0.00056 0.00000 0.01620 0.01619 -1.08563 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.280355 0.001800 NO RMS Displacement 0.072467 0.001200 NO Predicted change in Energy=-9.189889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371728 -0.169247 0.024633 2 6 0 0.008450 0.234316 1.306096 3 6 0 1.304423 0.543623 1.737181 4 6 0 2.470330 -0.073105 1.251441 5 6 0 2.470188 -1.013500 0.218874 6 6 0 1.631643 -0.979366 -0.901332 7 1 0 1.500474 -1.935916 -1.415205 8 6 0 1.709303 0.188044 -1.874064 9 1 0 0.834192 0.248285 -2.531935 10 1 0 1.830863 1.143485 -1.354284 11 1 0 2.587623 0.055601 -2.521179 12 1 0 3.064991 -1.914367 0.391735 13 1 0 3.322868 -0.058156 1.929732 14 1 0 1.394247 1.015211 2.715091 15 1 0 -0.732584 0.142911 2.106245 16 6 0 -1.665802 -0.920843 -0.196982 17 1 0 -1.639428 -1.467140 -1.146347 18 1 0 -1.858311 -1.644803 0.601691 19 1 0 -2.525806 -0.237279 -0.246596 20 1 0 -0.108238 0.483728 -0.790282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396261 0.000000 3 C 2.500097 1.400375 0.000000 4 C 3.097029 2.481602 1.405573 0.000000 5 C 2.971023 2.966353 2.467569 1.396616 0.000000 6 C 2.351000 2.996751 3.064036 2.481760 1.399709 7 H 2.949474 3.787020 4.015481 3.394361 2.112205 8 C 2.839612 3.606724 3.651226 3.227404 2.530423 9 H 2.857379 3.925878 4.305077 4.134509 3.440281 10 H 2.911372 3.350433 3.192825 2.945982 2.745205 11 H 3.910176 4.618669 4.474192 3.776636 2.943579 12 H 3.871853 3.846471 3.309311 2.117301 1.093267 13 H 4.158339 3.385237 2.115026 1.089552 2.137003 14 H 3.429311 2.124971 1.089391 2.117701 3.391817 15 H 2.135596 1.094407 2.108595 3.322049 3.893226 16 C 1.512824 2.529180 3.835085 4.463650 4.157877 17 H 2.159348 3.409535 4.585210 4.958107 4.354143 18 H 2.172601 2.740816 4.010166 4.650757 4.391014 19 H 2.172152 3.009270 4.383586 5.218471 5.077316 20 H 1.076982 2.114385 2.896078 3.335822 3.147757 6 7 8 9 10 6 C 0.000000 7 H 1.093736 0.000000 8 C 1.521540 2.182973 0.000000 9 H 2.191329 2.541998 1.096468 0.000000 10 H 2.179760 3.097674 1.094448 1.783703 0.000000 11 H 2.146849 2.524127 1.098975 1.764019 1.765735 12 H 2.144932 2.390232 3.375184 4.266307 3.731235 13 H 3.424003 4.246847 4.139211 5.117996 3.801944 14 H 4.136812 5.077380 4.673736 5.332271 4.094741 15 H 3.986803 4.659258 4.669873 4.896795 4.421275 16 C 3.372341 3.541151 3.928558 3.615084 4.222259 17 H 3.316303 3.186067 3.805681 3.313809 4.347588 18 H 3.857677 3.928620 4.713445 4.544554 5.020996 19 H 4.273612 4.523488 4.556940 4.092448 4.702558 20 H 2.275998 2.972064 2.136696 1.994232 2.124498 11 12 13 14 15 11 H 0.000000 12 H 3.548763 0.000000 13 H 4.512664 2.424347 0.000000 14 H 5.455595 4.095339 2.342751 0.000000 15 H 5.696003 4.646883 4.064268 2.378027 0.000000 16 C 4.944387 4.869711 5.491263 4.646760 2.703206 17 H 4.698603 4.969635 6.005987 5.502359 3.740854 18 H 5.692981 4.935145 5.579047 4.703326 2.593621 19 H 5.604165 5.871721 6.243034 5.070221 2.982625 20 H 3.232177 4.149387 4.411871 3.850660 2.982589 16 17 18 19 20 16 C 0.000000 17 H 1.095641 0.000000 18 H 1.095015 1.770625 0.000000 19 H 1.099694 1.762888 1.773771 0.000000 20 H 2.179640 2.505436 3.087231 2.580713 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4554355 1.8882653 1.2781049 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.9616176715 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.60D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.003051 -0.002430 0.003230 Rot= 0.999999 -0.000494 -0.001327 -0.000952 Ang= -0.20 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 Symmetry not 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) = -311.975197985 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003199365 0.002453747 0.000993790 2 6 -0.001707242 -0.000615000 -0.001113676 3 6 0.002651512 -0.001388930 0.000852862 4 6 -0.001721627 0.001987630 0.003275563 5 6 -0.001328238 -0.002106925 -0.002312368 6 6 0.004639607 0.000560272 -0.001748025 7 1 -0.000591303 0.000086269 0.000302550 8 6 -0.000222896 -0.000567587 0.000727739 9 1 -0.000086794 0.000145473 -0.000336260 10 1 -0.000060335 -0.000157415 -0.000118972 11 1 0.000216690 -0.000187564 -0.000233870 12 1 -0.000107848 -0.000079464 0.000085459 13 1 0.000705818 0.000599094 -0.000579482 14 1 0.000395125 0.000502252 -0.000145946 15 1 -0.000135218 -0.000095334 -0.000198995 16 6 0.001303375 -0.000761806 0.000286065 17 1 -0.000275764 -0.000315474 -0.000004782 18 1 -0.000207670 0.000045626 0.000034236 19 1 -0.000242121 0.000384826 -0.000093998 20 1 -0.000025706 -0.000489690 0.000328109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639607 RMS 0.001238864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855733 RMS 0.000659361 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.35D-04 DEPred=-9.19D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 2.0019D+00 1.4396D+00 Trust test= 1.02D+00 RLast= 4.80D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00536 0.00644 0.01139 0.01798 Eigenvalues --- 0.02227 0.02454 0.02868 0.02977 0.03376 Eigenvalues --- 0.04101 0.06713 0.06794 0.06970 0.07201 Eigenvalues --- 0.10302 0.12215 0.13250 0.13885 0.14447 Eigenvalues --- 0.14950 0.15440 0.15484 0.15659 0.16049 Eigenvalues --- 0.16352 0.16536 0.16939 0.19926 0.20835 Eigenvalues --- 0.22049 0.22900 0.28762 0.29648 0.31896 Eigenvalues --- 0.33229 0.33387 0.34007 0.34060 0.34105 Eigenvalues --- 0.34300 0.34360 0.34693 0.34955 0.35037 Eigenvalues --- 0.35071 0.35109 0.41384 0.43288 0.46993 Eigenvalues --- 0.50967 0.58742 0.951571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13318384D-04 EMin= 8.74120497D-04 Quartic linear search produced a step of 0.14326. Iteration 1 RMS(Cart)= 0.04527269 RMS(Int)= 0.00213851 Iteration 2 RMS(Cart)= 0.00223416 RMS(Int)= 0.00005711 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00005700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005700 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63855 -0.00042 -0.00502 -0.00509 -0.01011 2.62844 R2 4.44275 0.00286 0.00000 0.00000 0.00000 4.44275 R3 2.85882 -0.00021 -0.00001 -0.00048 -0.00049 2.85834 R4 2.03520 -0.00055 -0.00093 -0.00223 -0.00316 2.03204 R5 2.64633 0.00226 0.00323 0.00742 0.01062 2.65695 R6 2.06813 -0.00005 -0.00001 -0.00021 -0.00022 2.06790 R7 2.65615 -0.00144 -0.00356 -0.00671 -0.01031 2.64583 R8 2.05865 0.00012 0.00001 0.00015 0.00015 2.05880 R9 2.63922 0.00275 0.00287 0.00824 0.01109 2.65031 R10 2.05896 0.00020 -0.00003 0.00033 0.00030 2.05925 R11 2.64507 -0.00063 -0.00450 -0.00499 -0.00948 2.63559 R12 2.06598 0.00002 0.00002 0.00020 0.00023 2.06620 R13 2.06686 -0.00015 -0.00001 -0.00013 -0.00014 2.06673 R14 2.87529 -0.00062 0.00026 -0.00144 -0.00118 2.87412 R15 2.07202 0.00028 -0.00013 0.00048 0.00035 2.07237 R16 2.06821 -0.00020 0.00002 -0.00034 -0.00032 2.06788 R17 2.07676 0.00033 -0.00021 0.00030 0.00009 2.07685 R18 2.07046 0.00015 0.00006 0.00082 0.00088 2.07134 R19 2.06928 0.00003 0.00000 -0.00014 -0.00014 2.06914 R20 2.07812 0.00043 -0.00034 0.00043 0.00009 2.07821 A1 2.10709 -0.00055 0.00273 0.00118 0.00370 2.11079 A2 2.04047 0.00037 0.00230 0.00698 0.00909 2.04956 A3 1.98194 0.00032 -0.00001 0.00186 0.00159 1.98353 A4 2.21223 0.00046 -0.00032 -0.00145 -0.00186 2.21037 A5 2.05162 -0.00051 0.00130 -0.00012 0.00119 2.05281 A6 2.00425 0.00000 -0.00145 0.00069 -0.00075 2.00351 A7 2.17044 -0.00017 -0.00201 -0.00406 -0.00622 2.16422 A8 2.03561 0.00032 -0.00016 0.00283 0.00271 2.03832 A9 2.01724 -0.00011 0.00107 0.00416 0.00528 2.02253 A10 2.15419 -0.00022 -0.00255 -0.00250 -0.00521 2.14898 A11 2.01295 0.00018 0.00057 0.00540 0.00601 2.01897 A12 2.05962 0.00014 0.00095 0.00041 0.00139 2.06101 A13 2.18382 0.00023 -0.00006 0.00225 0.00207 2.18589 A14 2.02404 -0.00024 -0.00110 -0.00379 -0.00491 2.01913 A15 2.06301 0.00007 0.00045 0.00040 0.00082 2.06382 A16 2.01145 -0.00003 0.00064 0.00090 0.00147 2.01293 A17 2.09414 0.00051 0.00245 0.00405 0.00644 2.10059 A18 1.95711 -0.00033 0.00020 -0.00015 -0.00001 1.95710 A19 1.96600 0.00035 0.00071 0.00238 0.00309 1.96909 A20 1.95180 0.00003 0.00042 0.00017 0.00059 1.95239 A21 1.90157 -0.00023 -0.00117 -0.00256 -0.00373 1.89784 A22 1.90248 -0.00012 0.00027 0.00043 0.00069 1.90317 A23 1.86627 -0.00014 -0.00024 -0.00125 -0.00149 1.86479 A24 1.87139 0.00009 -0.00006 0.00067 0.00061 1.87201 A25 1.93270 0.00056 -0.00080 0.00120 0.00041 1.93311 A26 1.95196 0.00016 0.00010 0.00054 0.00064 1.95260 A27 1.94631 -0.00036 0.00053 -0.00094 -0.00041 1.94590 A28 1.88239 -0.00026 -0.00014 -0.00075 -0.00089 1.88150 A29 1.86467 -0.00010 -0.00031 -0.00216 -0.00247 1.86220 A30 1.88219 -0.00003 0.00060 0.00201 0.00261 1.88480 D1 2.76598 -0.00053 0.01344 0.00522 0.01857 2.78454 D2 -0.17937 -0.00023 0.01676 0.01081 0.02751 -0.15186 D3 -0.97960 -0.00016 0.02169 0.02364 0.04540 -0.93420 D4 2.35824 0.00015 0.02502 0.02924 0.05434 2.41258 D5 -2.77987 0.00027 0.01633 0.10742 0.12374 -2.65613 D6 -0.67983 0.00043 0.01568 0.10765 0.12332 -0.55651 D7 1.42939 0.00026 0.01690 0.10995 0.12684 1.55622 D8 0.94704 -0.00012 0.00755 0.08791 0.09547 1.04252 D9 3.04708 0.00004 0.00690 0.08814 0.09505 -3.14105 D10 -1.12688 -0.00013 0.00812 0.09044 0.09857 -1.02832 D11 -0.57297 0.00034 -0.01014 -0.00949 -0.01962 -0.59259 D12 2.95070 0.00026 -0.00686 -0.01950 -0.02636 2.92434 D13 2.37696 -0.00001 -0.01315 -0.01503 -0.02815 2.34880 D14 -0.38256 -0.00009 -0.00987 -0.02503 -0.03490 -0.41746 D15 0.07028 0.00059 0.00046 -0.00962 -0.00916 0.06112 D16 -2.70872 0.00026 0.00356 -0.02005 -0.01650 -2.72522 D17 2.83340 0.00076 -0.00299 0.00005 -0.00295 2.83045 D18 0.05439 0.00042 0.00010 -0.01038 -0.01028 0.04411 D19 0.63888 0.00110 0.00985 0.01688 0.02673 0.66560 D20 -2.33093 0.00071 0.01538 0.02476 0.04012 -2.29081 D21 -2.87432 0.00145 0.00658 0.02850 0.03508 -2.83925 D22 0.43905 0.00106 0.01212 0.03638 0.04847 0.48753 D23 -2.77587 0.00039 -0.00993 0.00286 -0.00704 -2.78291 D24 1.08383 0.00032 -0.01441 -0.00372 -0.01813 1.06571 D25 0.19044 0.00076 -0.01569 -0.00555 -0.02125 0.16919 D26 -2.23303 0.00069 -0.02017 -0.01213 -0.03234 -2.26538 D27 -2.85707 0.00000 0.00617 0.00906 0.01523 -2.84184 D28 -0.70727 0.00013 0.00738 0.01154 0.01892 -0.68835 D29 1.35826 0.00012 0.00681 0.01084 0.01765 1.37591 D30 0.98223 -0.00017 0.00168 0.00234 0.00401 0.98624 D31 3.13202 -0.00004 0.00288 0.00482 0.00770 3.13973 D32 -1.08563 -0.00005 0.00232 0.00411 0.00643 -1.07920 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.230219 0.001800 NO RMS Displacement 0.045234 0.001200 NO Predicted change in Energy=-1.583330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369313 -0.166445 0.034769 2 6 0 0.011332 0.213668 1.317447 3 6 0 1.310634 0.538021 1.745738 4 6 0 2.472283 -0.065281 1.248826 5 6 0 2.461781 -1.012250 0.214367 6 6 0 1.629435 -0.973191 -0.904043 7 1 0 1.493135 -1.928092 -1.419492 8 6 0 1.699272 0.196514 -1.873632 9 1 0 0.817774 0.264337 -2.522482 10 1 0 1.833772 1.149699 -1.353254 11 1 0 2.568929 0.058516 -2.531278 12 1 0 3.035936 -1.923937 0.400561 13 1 0 3.338926 -0.035981 1.908780 14 1 0 1.401609 1.012665 2.722153 15 1 0 -0.718042 0.083031 2.122689 16 6 0 -1.661492 -0.915852 -0.202966 17 1 0 -1.587595 -1.543249 -1.098709 18 1 0 -1.917517 -1.565396 0.640502 19 1 0 -2.502377 -0.226672 -0.368423 20 1 0 -0.090785 0.481379 -0.777040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390913 0.000000 3 C 2.499181 1.405995 0.000000 4 C 3.091736 2.477660 1.400115 0.000000 5 C 2.960192 2.953703 2.464463 1.402486 0.000000 6 C 2.351000 2.993645 3.067041 2.483856 1.394693 7 H 2.947370 3.778057 4.016678 3.398341 2.108682 8 C 2.837742 3.610044 3.656160 3.227355 2.530271 9 H 2.852066 3.924025 4.305289 4.131442 3.438427 10 H 2.917606 3.366020 3.201808 2.941886 2.743329 11 H 3.907489 4.623642 4.483983 3.783365 2.948998 12 H 3.849455 3.815530 3.293540 2.119402 1.093387 13 H 4.156918 3.388935 2.114244 1.089710 2.143250 14 H 3.427608 2.131775 1.089472 2.116365 3.393116 15 H 2.131492 1.094288 2.112968 3.311164 3.866860 16 C 1.512566 2.527016 3.839886 4.463101 4.145461 17 H 2.159762 3.388383 4.563145 4.917105 4.289939 18 H 2.172766 2.709942 4.008350 4.678755 4.434615 19 H 2.171671 3.058560 4.426453 5.233429 5.059609 20 H 1.075309 2.113995 2.886450 3.312444 3.119200 6 7 8 9 10 6 C 0.000000 7 H 1.093664 0.000000 8 C 1.520917 2.182358 0.000000 9 H 2.193083 2.545475 1.096652 0.000000 10 H 2.179496 3.097292 1.094278 1.784156 0.000000 11 H 2.143586 2.517938 1.099020 1.763232 1.766034 12 H 2.141064 2.385969 3.384514 4.272349 3.737420 13 H 3.422382 4.250226 4.129062 5.107101 3.783146 14 H 4.140631 5.080320 4.677172 5.329827 4.100547 15 H 3.973331 4.634756 4.671923 4.895836 4.442040 16 C 3.365264 3.529340 3.914488 3.594407 4.219779 17 H 3.272941 3.121202 3.798786 3.328707 4.361480 18 H 3.913719 4.000959 4.744087 4.564450 5.041723 19 H 4.232736 4.468075 4.483146 3.988040 4.654727 20 H 2.256338 2.954166 2.118482 1.979685 2.117213 11 12 13 14 15 11 H 0.000000 12 H 3.569859 0.000000 13 H 4.507321 2.435345 0.000000 14 H 5.465489 4.084660 2.348282 0.000000 15 H 5.697735 4.591949 4.064346 2.390920 0.000000 16 C 4.926144 4.842140 5.498893 4.653825 2.701210 17 H 4.679166 4.875425 5.965522 5.483341 3.711915 18 H 5.729352 4.972205 5.619415 4.690018 2.520502 19 H 5.520636 5.843369 6.272387 5.131152 3.079838 20 H 3.214069 4.116877 4.386822 3.841075 2.993420 16 17 18 19 20 16 C 0.000000 17 H 1.096104 0.000000 18 H 1.094941 1.770366 0.000000 19 H 1.099742 1.761682 1.775436 0.000000 20 H 2.179206 2.538312 3.087988 2.546386 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4538942 1.8969794 1.2800843 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.2396626237 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001101 0.000344 0.005979 Rot= 0.999999 -0.001460 -0.000623 -0.000340 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 Symmetry not 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) = -311.975388332 A.U. after 13 cycles NFock= 13 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006680438 0.002531702 0.002932080 2 6 -0.001203679 -0.000178894 -0.000607633 3 6 0.001199138 -0.001137987 0.000373158 4 6 -0.000706253 0.001524365 0.002154303 5 6 -0.000847256 -0.001813909 -0.001605591 6 6 0.007876976 -0.000942430 -0.003085474 7 1 -0.000502945 -0.000024138 0.000259197 8 6 0.000042331 -0.000559785 0.000348390 9 1 -0.000053572 0.000099256 -0.000217927 10 1 -0.000076989 -0.000039393 -0.000075417 11 1 0.000186101 -0.000044084 -0.000185448 12 1 -0.000040333 -0.000063045 -0.000027395 13 1 0.000394609 0.000287596 -0.000370076 14 1 0.000409267 0.000369971 -0.000173383 15 1 -0.000146965 0.000175785 -0.000216115 16 6 0.000907617 -0.000183548 0.000088739 17 1 -0.000255366 -0.000281753 0.000059467 18 1 -0.000091332 -0.000028127 0.000056110 19 1 -0.000188269 0.000180452 -0.000066149 20 1 -0.000222642 0.000127966 0.000359169 ------------------------------------------------------------------- Cartesian Forces: Max 0.007876976 RMS 0.001601415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007392124 RMS 0.000937397 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.90D-04 DEPred=-1.58D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 2.4211D+00 9.1905D-01 Trust test= 1.20D+00 RLast= 3.06D-01 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00588 0.00605 0.01192 0.01758 Eigenvalues --- 0.02212 0.02368 0.02505 0.02884 0.03295 Eigenvalues --- 0.04031 0.06682 0.06766 0.06994 0.07216 Eigenvalues --- 0.10298 0.12264 0.13107 0.13870 0.14391 Eigenvalues --- 0.14947 0.15279 0.15458 0.15680 0.16043 Eigenvalues --- 0.16326 0.16449 0.16925 0.19415 0.20889 Eigenvalues --- 0.22036 0.22918 0.28760 0.29602 0.31915 Eigenvalues --- 0.33243 0.33374 0.34012 0.34053 0.34104 Eigenvalues --- 0.34306 0.34359 0.34670 0.34960 0.35037 Eigenvalues --- 0.35071 0.35114 0.40887 0.43258 0.44877 Eigenvalues --- 0.50733 0.53817 0.954731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58913235D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75991 -0.75991 Iteration 1 RMS(Cart)= 0.03894418 RMS(Int)= 0.00150057 Iteration 2 RMS(Cart)= 0.00157177 RMS(Int)= 0.00004407 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00004404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004404 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 -0.00032 -0.00768 0.00150 -0.00618 2.62227 R2 4.44275 0.00739 0.00000 0.00000 -0.00000 4.44275 R3 2.85834 -0.00019 -0.00037 -0.00105 -0.00142 2.85692 R4 2.03204 -0.00025 -0.00240 0.00075 -0.00165 2.03039 R5 2.65695 0.00163 0.00807 0.00078 0.00884 2.66578 R6 2.06790 -0.00008 -0.00017 -0.00001 -0.00018 2.06772 R7 2.64583 -0.00048 -0.00784 0.00015 -0.00771 2.63813 R8 2.05880 0.00004 0.00012 0.00001 0.00013 2.05893 R9 2.65031 0.00178 0.00843 0.00187 0.01029 2.66060 R10 2.05925 0.00010 0.00023 0.00003 0.00025 2.05951 R11 2.63559 -0.00068 -0.00720 -0.00026 -0.00745 2.62813 R12 2.06620 0.00003 0.00017 -0.00012 0.00005 2.06626 R13 2.06673 -0.00004 -0.00010 -0.00004 -0.00015 2.06658 R14 2.87412 -0.00033 -0.00090 -0.00126 -0.00215 2.87196 R15 2.07237 0.00018 0.00026 0.00015 0.00041 2.07278 R16 2.06788 -0.00008 -0.00024 -0.00004 -0.00028 2.06761 R17 2.07685 0.00026 0.00007 0.00041 0.00047 2.07732 R18 2.07134 0.00010 0.00067 0.00003 0.00069 2.07203 R19 2.06914 0.00008 -0.00011 0.00036 0.00025 2.06939 R20 2.07821 0.00027 0.00007 0.00048 0.00055 2.07876 A1 2.11079 -0.00037 0.00281 -0.00157 0.00107 2.11186 A2 2.04956 0.00001 0.00690 -0.00025 0.00647 2.05603 A3 1.98353 0.00035 0.00121 0.00370 0.00469 1.98822 A4 2.21037 0.00076 -0.00141 0.00132 -0.00014 2.21023 A5 2.05281 -0.00058 0.00091 -0.00180 -0.00089 2.05192 A6 2.00351 -0.00020 -0.00057 0.00117 0.00061 2.00412 A7 2.16422 0.00069 -0.00473 0.00152 -0.00330 2.16092 A8 2.03832 -0.00012 0.00206 0.00097 0.00303 2.04135 A9 2.02253 -0.00055 0.00401 0.00050 0.00452 2.02705 A10 2.14898 0.00002 -0.00396 -0.00050 -0.00456 2.14442 A11 2.01897 -0.00005 0.00457 0.00178 0.00635 2.02532 A12 2.06101 0.00009 0.00106 0.00186 0.00291 2.06391 A13 2.18589 -0.00032 0.00158 -0.00366 -0.00215 2.18375 A14 2.01913 0.00011 -0.00373 0.00202 -0.00173 2.01740 A15 2.06382 0.00027 0.00062 0.00163 0.00223 2.06605 A16 2.01293 -0.00003 0.00112 0.00013 0.00119 2.01412 A17 2.10059 0.00029 0.00490 0.00080 0.00564 2.10623 A18 1.95710 -0.00021 -0.00001 0.00166 0.00159 1.95869 A19 1.96909 0.00020 0.00235 0.00042 0.00277 1.97185 A20 1.95239 0.00004 0.00045 -0.00009 0.00036 1.95275 A21 1.89784 -0.00004 -0.00283 0.00081 -0.00203 1.89581 A22 1.90317 -0.00011 0.00053 -0.00085 -0.00033 1.90284 A23 1.86479 -0.00011 -0.00113 -0.00045 -0.00158 1.86320 A24 1.87201 0.00001 0.00047 0.00015 0.00061 1.87262 A25 1.93311 0.00051 0.00031 0.00350 0.00381 1.93692 A26 1.95260 -0.00003 0.00048 -0.00141 -0.00092 1.95168 A27 1.94590 -0.00011 -0.00031 -0.00004 -0.00035 1.94555 A28 1.88150 -0.00024 -0.00067 -0.00117 -0.00185 1.87965 A29 1.86220 -0.00012 -0.00188 0.00036 -0.00152 1.86068 A30 1.88480 -0.00003 0.00198 -0.00130 0.00069 1.88548 D1 2.78454 -0.00042 0.01411 -0.02558 -0.01153 2.77302 D2 -0.15186 -0.00023 0.02091 -0.02988 -0.00902 -0.16088 D3 -0.93420 -0.00034 0.03450 -0.02083 0.01371 -0.92050 D4 2.41258 -0.00014 0.04130 -0.02514 0.01621 2.42879 D5 -2.65613 0.00010 0.09403 0.00910 0.10313 -2.55300 D6 -0.55651 0.00012 0.09371 0.00906 0.10277 -0.45374 D7 1.55622 -0.00001 0.09638 0.00638 0.10276 1.65899 D8 1.04252 0.00011 0.07255 0.00565 0.07820 1.12071 D9 -3.14105 0.00014 0.07223 0.00561 0.07784 -3.06321 D10 -1.02832 -0.00000 0.07490 0.00293 0.07783 -0.95048 D11 -0.59259 0.00027 -0.01491 0.00400 -0.01091 -0.60349 D12 2.92434 0.00033 -0.02003 -0.00537 -0.02540 2.89894 D13 2.34880 0.00003 -0.02139 0.00789 -0.01350 2.33530 D14 -0.41746 0.00009 -0.02652 -0.00148 -0.02800 -0.44545 D15 0.06112 0.00076 -0.00696 0.01396 0.00700 0.06812 D16 -2.72522 0.00056 -0.01254 0.00364 -0.00892 -2.73414 D17 2.83045 0.00078 -0.00224 0.02334 0.02112 2.85157 D18 0.04411 0.00058 -0.00781 0.01302 0.00520 0.04930 D19 0.66560 0.00107 0.02031 -0.00367 0.01664 0.68225 D20 -2.29081 0.00069 0.03049 -0.00382 0.02666 -2.26415 D21 -2.83925 0.00126 0.02665 0.00685 0.03350 -2.80574 D22 0.48753 0.00087 0.03683 0.00671 0.04352 0.53105 D23 -2.78291 0.00032 -0.00535 -0.00300 -0.00832 -2.79123 D24 1.06571 0.00033 -0.01378 -0.00735 -0.02112 1.04459 D25 0.16919 0.00070 -0.01615 -0.00283 -0.01899 0.15020 D26 -2.26538 0.00071 -0.02458 -0.00719 -0.03179 -2.29717 D27 -2.84184 -0.00003 0.01157 -0.00993 0.00164 -2.84019 D28 -0.68835 0.00000 0.01438 -0.01080 0.00359 -0.68476 D29 1.37591 0.00001 0.01341 -0.01016 0.00326 1.37918 D30 0.98624 -0.00008 0.00305 -0.01361 -0.01057 0.97567 D31 3.13973 -0.00004 0.00585 -0.01448 -0.00863 3.13110 D32 -1.07920 -0.00004 0.00489 -0.01383 -0.00895 -1.08815 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.164090 0.001800 NO RMS Displacement 0.038958 0.001200 NO Predicted change in Energy=-8.354461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371548 -0.163884 0.038018 2 6 0 0.012767 0.210169 1.317840 3 6 0 1.317708 0.535484 1.743629 4 6 0 2.471432 -0.073736 1.246948 5 6 0 2.447140 -1.023401 0.207809 6 6 0 1.624880 -0.962987 -0.912199 7 1 0 1.475325 -1.911230 -1.436031 8 6 0 1.702193 0.215898 -1.868221 9 1 0 0.823748 0.296926 -2.520059 10 1 0 1.841265 1.162687 -1.337777 11 1 0 2.572728 0.078509 -2.525253 12 1 0 2.992019 -1.951066 0.403011 13 1 0 3.346993 -0.040452 1.895057 14 1 0 1.413343 1.028194 2.710681 15 1 0 -0.712931 0.072338 2.125070 16 6 0 -1.655370 -0.926626 -0.197796 17 1 0 -1.548665 -1.625029 -1.036304 18 1 0 -1.952027 -1.506361 0.682596 19 1 0 -2.483974 -0.250456 -0.455255 20 1 0 -0.089328 0.476506 -0.777250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387645 0.000000 3 C 2.500361 1.410672 0.000000 4 C 3.090659 2.476017 1.396038 0.000000 5 C 2.951711 2.946190 2.462617 1.407929 0.000000 6 C 2.351000 2.991367 3.064831 2.483814 1.390748 7 H 2.938874 3.771368 4.015157 3.401027 2.105914 8 C 2.842249 3.606269 3.646289 3.221784 2.529962 9 H 2.860915 3.923606 4.298830 4.128268 3.438012 10 H 2.923892 3.361994 3.187877 2.933711 2.744978 11 H 3.911249 4.619535 4.472947 3.776631 2.949509 12 H 3.826332 3.792597 3.283825 2.123112 1.093416 13 H 4.158290 3.393089 2.114860 1.089845 2.150054 14 H 3.427829 2.137939 1.089541 2.115731 3.397374 15 H 2.127940 1.094191 2.117426 3.306449 3.855202 16 C 1.511815 2.524310 3.840064 4.454796 4.123648 17 H 2.162111 3.368682 4.540038 4.876570 4.228030 18 H 2.171552 2.685223 3.998260 4.683791 4.450994 19 H 2.170981 3.096733 4.461566 5.242592 5.035174 20 H 1.074434 2.114418 2.887570 3.310232 3.107046 6 7 8 9 10 6 C 0.000000 7 H 1.093586 0.000000 8 C 1.519777 2.182414 0.000000 9 H 2.194175 2.544724 1.096870 0.000000 10 H 2.178629 3.097181 1.094130 1.784004 0.000000 11 H 2.141278 2.519872 1.099272 1.762573 1.766516 12 H 2.138959 2.384118 3.393800 4.277757 3.748337 13 H 3.420151 4.254304 4.115015 5.096454 3.763772 14 H 4.139421 5.083234 4.659356 5.314415 4.073232 15 H 3.970172 4.626494 4.669026 4.897861 4.438929 16 C 3.357340 3.507695 3.920320 3.610542 4.229804 17 H 3.244240 3.063692 3.827425 3.394670 4.399304 18 H 3.953845 4.049598 4.777674 4.605840 5.059129 19 H 4.195137 4.404105 4.442741 3.937520 4.635030 20 H 2.242512 2.929747 2.113689 1.975687 2.124200 11 12 13 14 15 11 H 0.000000 12 H 3.587437 0.000000 13 H 4.489185 2.450032 0.000000 14 H 5.446199 4.085774 2.355048 0.000000 15 H 5.693953 4.559200 4.067998 2.403672 0.000000 16 C 4.929926 4.796736 5.494450 4.658064 2.698487 17 H 4.701584 4.774489 5.922098 5.463789 3.684264 18 H 5.768493 4.971873 5.630148 4.675769 2.471514 19 H 5.473878 5.797861 6.290330 5.181426 3.146247 20 H 3.209433 4.096440 4.383695 3.837713 2.995946 16 17 18 19 20 16 C 0.000000 17 H 1.096471 0.000000 18 H 1.095074 1.769577 0.000000 19 H 1.100034 1.761213 1.776223 0.000000 20 H 2.181063 2.571619 3.087484 2.523189 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4530603 1.8995762 1.2857725 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4570485734 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.62D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001045 -0.000256 0.002525 Rot= 0.999999 -0.001458 -0.000492 -0.000072 Ang= -0.18 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 Symmetry not 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) = -311.975479971 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008485895 0.002079587 0.003945277 2 6 -0.000335845 0.000546021 -0.000197413 3 6 -0.000219980 -0.000234426 -0.000053353 4 6 0.000083579 0.000755228 0.000175601 5 6 -0.000442132 -0.000940674 0.000082400 6 6 0.009709103 -0.002528154 -0.003864346 7 1 -0.000397533 -0.000056618 0.000137288 8 6 0.000222728 -0.000127182 0.000011095 9 1 -0.000081380 -0.000029156 0.000028816 10 1 -0.000031833 0.000054238 -0.000057541 11 1 0.000049318 0.000041540 -0.000047501 12 1 0.000083592 -0.000023291 -0.000225580 13 1 0.000085826 0.000001161 -0.000149872 14 1 0.000259817 -0.000162546 0.000040024 15 1 0.000089028 -0.000036401 -0.000024610 16 6 -0.000329776 0.000725003 0.000047035 17 1 0.000014056 -0.000079475 0.000092722 18 1 0.000043910 -0.000069939 0.000025099 19 1 -0.000147036 -0.000124752 -0.000078047 20 1 -0.000169546 0.000209838 0.000112909 ------------------------------------------------------------------- Cartesian Forces: Max 0.009709103 RMS 0.001875245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010136032 RMS 0.001184300 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.16D-05 DEPred=-8.35D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.4211D+00 7.3350D-01 Trust test= 1.10D+00 RLast= 2.44D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00086 0.00589 0.00599 0.01226 0.01726 Eigenvalues --- 0.02199 0.02373 0.02568 0.02880 0.03322 Eigenvalues --- 0.03999 0.06697 0.06778 0.06982 0.07222 Eigenvalues --- 0.10271 0.12280 0.13079 0.13918 0.14390 Eigenvalues --- 0.14949 0.15297 0.15486 0.15691 0.16042 Eigenvalues --- 0.16320 0.16446 0.16930 0.19562 0.20916 Eigenvalues --- 0.22046 0.22902 0.28758 0.29552 0.31926 Eigenvalues --- 0.33205 0.33328 0.34003 0.34050 0.34105 Eigenvalues --- 0.34297 0.34378 0.34645 0.34960 0.35038 Eigenvalues --- 0.35077 0.35117 0.40102 0.42561 0.44453 Eigenvalues --- 0.50229 0.53978 0.981471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.15431560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07700 0.06747 -0.14447 Iteration 1 RMS(Cart)= 0.00977763 RMS(Int)= 0.00010354 Iteration 2 RMS(Cart)= 0.00010681 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001307 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62227 0.00028 -0.00194 0.00008 -0.00185 2.62042 R2 4.44275 0.01014 0.00000 0.00000 -0.00000 4.44275 R3 2.85692 0.00011 -0.00018 0.00031 0.00013 2.85705 R4 2.03039 -0.00000 -0.00058 0.00030 -0.00028 2.03011 R5 2.66578 0.00076 0.00221 -0.00024 0.00197 2.66775 R6 2.06772 -0.00007 -0.00005 -0.00011 -0.00015 2.06757 R7 2.63813 0.00023 -0.00208 0.00024 -0.00185 2.63628 R8 2.05893 -0.00002 0.00003 -0.00007 -0.00003 2.05890 R9 2.66060 -0.00002 0.00239 0.00014 0.00253 2.66313 R10 2.05951 -0.00002 0.00006 -0.00009 -0.00002 2.05948 R11 2.62813 -0.00072 -0.00194 -0.00054 -0.00248 2.62565 R12 2.06626 0.00002 0.00004 -0.00003 0.00000 2.06626 R13 2.06658 0.00004 -0.00003 0.00014 0.00011 2.06668 R14 2.87196 0.00000 -0.00034 -0.00018 -0.00052 2.87144 R15 2.07278 0.00005 0.00008 0.00001 0.00009 2.07288 R16 2.06761 0.00002 -0.00007 0.00010 0.00003 2.06763 R17 2.07732 0.00006 0.00005 0.00010 0.00015 2.07747 R18 2.07203 -0.00002 0.00018 -0.00011 0.00007 2.07210 R19 2.06939 0.00004 -0.00000 0.00025 0.00025 2.06964 R20 2.07876 0.00005 0.00006 -0.00007 -0.00001 2.07875 A1 2.11186 -0.00039 0.00062 -0.00109 -0.00053 2.11133 A2 2.05603 0.00012 0.00181 -0.00114 0.00062 2.05665 A3 1.98822 0.00008 0.00059 0.00009 0.00061 1.98883 A4 2.21023 0.00144 -0.00028 0.00032 0.00003 2.21026 A5 2.05192 -0.00073 0.00010 0.00002 0.00013 2.05205 A6 2.00412 -0.00071 -0.00006 -0.00042 -0.00047 2.00365 A7 2.16092 0.00138 -0.00115 0.00059 -0.00058 2.16034 A8 2.04135 -0.00054 0.00063 0.00017 0.00080 2.04215 A9 2.02705 -0.00084 0.00111 -0.00134 -0.00023 2.02682 A10 2.14442 0.00020 -0.00110 -0.00037 -0.00150 2.14292 A11 2.02532 -0.00013 0.00136 0.00021 0.00157 2.02689 A12 2.06391 -0.00006 0.00042 0.00001 0.00044 2.06435 A13 2.18375 -0.00096 0.00013 -0.00175 -0.00164 2.18211 A14 2.01740 0.00061 -0.00084 0.00203 0.00119 2.01858 A15 2.06605 0.00040 0.00029 0.00030 0.00058 2.06663 A16 2.01412 0.00008 0.00030 0.00055 0.00083 2.01495 A17 2.10623 0.00003 0.00137 -0.00051 0.00084 2.10707 A18 1.95869 -0.00005 0.00012 0.00036 0.00046 1.95915 A19 1.97185 -0.00014 0.00066 -0.00103 -0.00037 1.97148 A20 1.95275 0.00012 0.00011 0.00044 0.00055 1.95330 A21 1.89581 0.00008 -0.00070 0.00061 -0.00008 1.89573 A22 1.90284 -0.00003 0.00007 -0.00040 -0.00033 1.90251 A23 1.86320 0.00003 -0.00034 0.00046 0.00013 1.86333 A24 1.87262 -0.00005 0.00014 -0.00002 0.00012 1.87274 A25 1.93692 -0.00003 0.00035 -0.00006 0.00029 1.93721 A26 1.95168 -0.00011 0.00002 -0.00030 -0.00028 1.95140 A27 1.94555 0.00033 -0.00009 0.00126 0.00117 1.94672 A28 1.87965 -0.00007 -0.00027 -0.00122 -0.00149 1.87817 A29 1.86068 -0.00009 -0.00047 0.00019 -0.00028 1.86040 A30 1.88548 -0.00005 0.00043 0.00008 0.00051 1.88599 D1 2.77302 0.00027 0.00179 0.00181 0.00359 2.77660 D2 -0.16088 0.00038 0.00328 0.00229 0.00555 -0.15533 D3 -0.92050 -0.00007 0.00761 -0.00243 0.00520 -0.91530 D4 2.42879 0.00004 0.00910 -0.00195 0.00716 2.43595 D5 -2.55300 -0.00003 0.02582 0.00002 0.02583 -2.52717 D6 -0.45374 -0.00021 0.02573 -0.00178 0.02395 -0.42979 D7 1.65899 -0.00012 0.02624 -0.00100 0.02523 1.68422 D8 1.12071 0.00028 0.01981 0.00444 0.02426 1.14497 D9 -3.06321 0.00010 0.01973 0.00265 0.02238 -3.04083 D10 -0.95048 0.00019 0.02023 0.00342 0.02366 -0.92683 D11 -0.60349 0.00024 -0.00367 0.00094 -0.00274 -0.60623 D12 2.89894 0.00044 -0.00576 0.00309 -0.00267 2.89626 D13 2.33530 0.00012 -0.00511 0.00051 -0.00459 2.33071 D14 -0.44545 0.00032 -0.00720 0.00267 -0.00453 -0.44998 D15 0.06812 0.00052 -0.00078 -0.00050 -0.00129 0.06684 D16 -2.73414 0.00049 -0.00307 -0.00002 -0.00310 -2.73723 D17 2.85157 0.00037 0.00120 -0.00236 -0.00116 2.85041 D18 0.04930 0.00034 -0.00109 -0.00188 -0.00296 0.04634 D19 0.68225 0.00066 0.00514 0.00187 0.00702 0.68927 D20 -2.26415 0.00034 0.00785 -0.00167 0.00617 -2.25798 D21 -2.80574 0.00068 0.00765 0.00141 0.00906 -2.79668 D22 0.53105 0.00036 0.01035 -0.00213 0.00821 0.53926 D23 -2.79123 0.00014 -0.00166 0.00043 -0.00122 -2.79245 D24 1.04459 0.00006 -0.00425 -0.00030 -0.00455 1.04004 D25 0.15020 0.00049 -0.00453 0.00424 -0.00030 0.14991 D26 -2.29717 0.00041 -0.00712 0.00350 -0.00363 -2.30079 D27 -2.84019 0.00008 0.00233 -0.00238 -0.00006 -2.84025 D28 -0.68476 0.00002 0.00301 -0.00337 -0.00035 -0.68511 D29 1.37918 0.00008 0.00280 -0.00274 0.00006 1.37924 D30 0.97567 -0.00005 -0.00023 -0.00318 -0.00342 0.97224 D31 3.13110 -0.00010 0.00045 -0.00416 -0.00372 3.12738 D32 -1.08815 -0.00005 0.00024 -0.00354 -0.00330 -1.09145 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.042243 0.001800 NO RMS Displacement 0.009778 0.001200 NO Predicted change in Energy=-1.061707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372104 -0.165536 0.038733 2 6 0 0.012912 0.206540 1.317859 3 6 0 1.318615 0.534499 1.742735 4 6 0 2.471697 -0.073010 1.245215 5 6 0 2.445068 -1.024961 0.206413 6 6 0 1.625027 -0.960620 -0.913375 7 1 0 1.471441 -1.907618 -1.438407 8 6 0 1.704423 0.219698 -1.867018 9 1 0 0.826418 0.302545 -2.519302 10 1 0 1.843790 1.165711 -1.335238 11 1 0 2.575372 0.082395 -2.523653 12 1 0 2.985819 -1.954864 0.402458 13 1 0 3.349737 -0.036581 1.889771 14 1 0 1.415084 1.027751 2.709408 15 1 0 -0.710399 0.063502 2.126216 16 6 0 -1.656861 -0.927030 -0.196469 17 1 0 -1.543900 -1.643610 -1.018711 18 1 0 -1.965726 -1.488095 0.691948 19 1 0 -2.479870 -0.253476 -0.477609 20 1 0 -0.088846 0.474241 -0.776459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386666 0.000000 3 C 2.500440 1.411714 0.000000 4 C 3.090528 2.475691 1.395059 0.000000 5 C 2.950117 2.944027 2.461930 1.409266 0.000000 6 C 2.351000 2.989914 3.063363 2.482783 1.389437 7 H 2.935209 3.767490 4.013347 3.401195 2.105343 8 C 2.844689 3.606220 3.643935 3.218754 2.529199 9 H 2.863407 3.923623 4.296629 4.125479 3.436834 10 H 2.927491 3.363190 3.185617 2.930432 2.745409 11 H 3.913427 4.619398 4.470560 3.773495 2.948980 12 H 3.822255 3.787849 3.282200 2.125073 1.093418 13 H 4.158734 3.394200 2.114996 1.089832 2.151514 14 H 3.427897 2.139365 1.089523 2.114702 3.396981 15 H 2.127084 1.094111 2.117968 3.304622 3.850632 16 C 1.511884 2.523155 3.840578 4.455647 4.122830 17 H 2.162405 3.362482 4.534726 4.870027 4.218474 18 H 2.171516 2.679284 3.997741 4.690340 4.461540 19 H 2.171870 3.106329 4.469823 5.245827 5.031708 20 H 1.074285 2.113809 2.886332 3.308025 3.103927 6 7 8 9 10 6 C 0.000000 7 H 1.093642 0.000000 8 C 1.519503 2.182536 0.000000 9 H 2.193710 2.543464 1.096919 0.000000 10 H 2.178786 3.097522 1.094145 1.783847 0.000000 11 H 2.141035 2.521225 1.099352 1.762760 1.766668 12 H 2.138151 2.384189 3.394291 4.277334 3.749907 13 H 3.418494 4.255061 4.109282 5.091372 3.756869 14 H 4.137904 5.081726 4.656214 5.311484 4.069641 15 H 3.967638 4.620853 4.669226 4.898958 4.440766 16 C 3.359445 3.505743 3.924786 3.615811 4.234492 17 H 3.243404 3.055835 3.839680 3.414338 4.412360 18 H 3.968476 4.065530 4.789035 4.616773 5.066023 19 H 4.188093 4.390009 4.434259 3.925457 4.630729 20 H 2.239404 2.923342 2.114219 1.976029 2.127309 11 12 13 14 15 11 H 0.000000 12 H 3.589013 0.000000 13 H 4.482422 2.454455 0.000000 14 H 5.442875 4.084754 2.355311 0.000000 15 H 5.693675 4.550513 4.068246 2.405736 0.000000 16 C 4.934220 4.792664 5.496482 4.658555 2.696630 17 H 4.712998 4.757620 5.915192 5.458079 3.674170 18 H 5.781704 4.981915 5.638778 4.672205 2.457728 19 H 5.463934 5.791631 6.295700 5.193196 3.164081 20 H 3.210029 4.091938 4.381047 3.836593 2.996758 16 17 18 19 20 16 C 0.000000 17 H 1.096508 0.000000 18 H 1.095206 1.768751 0.000000 19 H 1.100027 1.761053 1.776652 0.000000 20 H 2.181427 2.580923 3.087015 2.517117 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4551805 1.8983786 1.2861168 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4951184061 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.62D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000204 -0.000363 0.000341 Rot= 1.000000 -0.000311 -0.000092 -0.000088 Ang= -0.04 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 Symmetry not 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) = -311.975493942 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009243079 0.002435367 0.004162108 2 6 -0.000060517 0.000614034 0.000088242 3 6 -0.000415154 -0.000253128 -0.000025860 4 6 0.000355487 0.000314505 -0.000181782 5 6 -0.000122056 -0.000530691 0.000452413 6 6 0.009977261 -0.003088387 -0.004396594 7 1 -0.000274039 -0.000021669 0.000092614 8 6 0.000009260 0.000020740 -0.000048509 9 1 -0.000048791 -0.000006697 0.000014957 10 1 -0.000012695 0.000028406 -0.000026096 11 1 -0.000020624 0.000031512 0.000006435 12 1 0.000029498 -0.000000016 -0.000103401 13 1 0.000026070 -0.000049697 -0.000049535 14 1 0.000170506 -0.000069911 0.000020204 15 1 0.000051968 0.000011860 -0.000007495 16 6 -0.000323228 0.000548066 0.000012640 17 1 0.000032838 -0.000061393 0.000007352 18 1 0.000064985 -0.000001020 0.000020686 19 1 -0.000055389 -0.000111436 -0.000039449 20 1 -0.000142302 0.000189558 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.009977261 RMS 0.001996341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010726245 RMS 0.001230517 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.40D-05 DEPred=-1.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 2.4211D+00 1.9155D-01 Trust test= 1.32D+00 RLast= 6.39D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.00539 0.00606 0.01339 0.01718 Eigenvalues --- 0.02148 0.02400 0.02575 0.02885 0.03298 Eigenvalues --- 0.03783 0.06679 0.06766 0.06914 0.07227 Eigenvalues --- 0.10576 0.12303 0.12872 0.13928 0.14472 Eigenvalues --- 0.14878 0.15255 0.15475 0.15619 0.16051 Eigenvalues --- 0.16309 0.16483 0.16930 0.19541 0.20236 Eigenvalues --- 0.22025 0.23030 0.27608 0.28991 0.30461 Eigenvalues --- 0.32967 0.33306 0.33975 0.34052 0.34116 Eigenvalues --- 0.34280 0.34349 0.34548 0.34961 0.35032 Eigenvalues --- 0.35070 0.35083 0.38675 0.41527 0.44340 Eigenvalues --- 0.48750 0.54236 0.817981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.55552665D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67592 -0.35422 -0.54890 0.22720 Iteration 1 RMS(Cart)= 0.01451227 RMS(Int)= 0.00011238 Iteration 2 RMS(Cart)= 0.00012628 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001036 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62042 0.00049 -0.00094 0.00026 -0.00068 2.61974 R2 4.44275 0.01073 -0.00000 0.00000 0.00000 4.44275 R3 2.85705 0.00005 -0.00026 0.00017 -0.00008 2.85696 R4 2.03011 0.00007 -0.00000 -0.00009 -0.00009 2.03001 R5 2.66775 0.00055 0.00176 0.00032 0.00208 2.66983 R6 2.06757 -0.00004 -0.00011 -0.00002 -0.00013 2.06744 R7 2.63628 0.00049 -0.00139 -0.00000 -0.00139 2.63489 R8 2.05890 0.00000 -0.00002 0.00008 0.00006 2.05896 R9 2.66313 -0.00030 0.00250 0.00002 0.00252 2.66564 R10 2.05948 -0.00001 -0.00000 0.00001 0.00000 2.05949 R11 2.62565 -0.00027 -0.00192 -0.00019 -0.00211 2.62354 R12 2.06626 -0.00000 -0.00003 -0.00019 -0.00022 2.06604 R13 2.06668 0.00001 0.00006 -0.00016 -0.00011 2.06658 R14 2.87144 0.00009 -0.00078 0.00019 -0.00059 2.87086 R15 2.07288 0.00003 0.00012 0.00004 0.00016 2.07303 R16 2.06763 0.00001 0.00000 -0.00006 -0.00006 2.06758 R17 2.07747 -0.00002 0.00024 -0.00019 0.00005 2.07752 R18 2.07210 0.00004 0.00007 0.00011 0.00018 2.07228 R19 2.06964 -0.00000 0.00028 0.00006 0.00034 2.06998 R20 2.07875 -0.00002 0.00015 -0.00027 -0.00012 2.07863 A1 2.11133 -0.00020 -0.00085 -0.00044 -0.00125 2.11009 A2 2.05665 0.00009 0.00044 0.00008 0.00056 2.05721 A3 1.98883 -0.00002 0.00156 -0.00097 0.00065 1.98948 A4 2.21026 0.00127 0.00040 0.00106 0.00146 2.21171 A5 2.05205 -0.00063 -0.00047 -0.00020 -0.00067 2.05138 A6 2.00365 -0.00063 0.00005 -0.00156 -0.00151 2.00214 A7 2.16034 0.00145 -0.00004 0.00088 0.00082 2.16115 A8 2.04215 -0.00063 0.00090 -0.00043 0.00047 2.04262 A9 2.02682 -0.00078 0.00010 -0.00091 -0.00081 2.02601 A10 2.14292 0.00038 -0.00130 -0.00091 -0.00223 2.14069 A11 2.02689 -0.00021 0.00174 0.00016 0.00190 2.02879 A12 2.06435 -0.00014 0.00091 0.00045 0.00136 2.06571 A13 2.18211 -0.00073 -0.00227 -0.00211 -0.00437 2.17773 A14 2.01858 0.00042 0.00136 0.00168 0.00305 2.02163 A15 2.06663 0.00033 0.00092 0.00071 0.00164 2.06827 A16 2.01495 -0.00001 0.00061 0.00142 0.00203 2.01698 A17 2.10707 0.00018 0.00092 -0.00019 0.00073 2.10780 A18 1.95915 -0.00004 0.00082 0.00055 0.00137 1.96052 A19 1.97148 -0.00007 -0.00006 -0.00032 -0.00038 1.97110 A20 1.95330 0.00005 0.00035 0.00015 0.00050 1.95380 A21 1.89573 0.00005 0.00014 0.00006 0.00020 1.89593 A22 1.90251 -0.00002 -0.00049 -0.00002 -0.00050 1.90201 A23 1.86333 0.00001 -0.00008 0.00012 0.00004 1.86337 A24 1.87274 -0.00003 0.00014 0.00002 0.00015 1.87289 A25 1.93721 -0.00005 0.00133 -0.00078 0.00055 1.93776 A26 1.95140 -0.00013 -0.00063 -0.00016 -0.00079 1.95061 A27 1.94672 0.00023 0.00077 0.00094 0.00170 1.94842 A28 1.87817 0.00001 -0.00140 -0.00041 -0.00181 1.87636 A29 1.86040 -0.00005 -0.00012 0.00018 0.00006 1.86047 A30 1.88599 -0.00001 -0.00003 0.00023 0.00020 1.88619 D1 2.77660 0.00024 -0.00550 0.00076 -0.00473 2.77187 D2 -0.15533 0.00028 -0.00540 0.00515 -0.00024 -0.15557 D3 -0.91530 -0.00004 -0.00239 -0.00219 -0.00459 -0.91989 D4 2.43595 0.00000 -0.00229 0.00220 -0.00010 2.43585 D5 -2.52717 -0.00004 0.02253 -0.00179 0.02074 -2.50643 D6 -0.42979 -0.00015 0.02123 -0.00296 0.01828 -0.41150 D7 1.68422 -0.00009 0.02130 -0.00212 0.01918 1.70340 D8 1.14497 0.00019 0.01986 0.00074 0.02061 1.16558 D9 -3.04083 0.00008 0.01857 -0.00042 0.01815 -3.02268 D10 -0.92683 0.00014 0.01864 0.00041 0.01905 -0.90778 D11 -0.60623 0.00022 -0.00090 0.00228 0.00139 -0.60484 D12 2.89626 0.00028 -0.00399 0.00401 0.00002 2.89628 D13 2.33071 0.00016 -0.00105 -0.00187 -0.00292 2.32779 D14 -0.44998 0.00023 -0.00414 -0.00015 -0.00429 -0.45427 D15 0.06684 0.00039 0.00346 0.00066 0.00412 0.07096 D16 -2.73723 0.00032 -0.00121 0.00156 0.00035 -2.73689 D17 2.85041 0.00034 0.00668 -0.00097 0.00571 2.85613 D18 0.04634 0.00028 0.00200 -0.00007 0.00194 0.04828 D19 0.68927 0.00037 0.00403 0.00234 0.00636 0.69562 D20 -2.25798 0.00014 0.00363 0.00052 0.00416 -2.25382 D21 -2.79668 0.00043 0.00893 0.00136 0.01029 -2.78640 D22 0.53926 0.00020 0.00854 -0.00046 0.00809 0.54735 D23 -2.79245 0.00005 -0.00190 -0.00362 -0.00552 -2.79797 D24 1.04004 -0.00012 -0.00575 -0.00652 -0.01227 1.02777 D25 0.14991 0.00029 -0.00148 -0.00167 -0.00315 0.14676 D26 -2.30079 0.00012 -0.00533 -0.00457 -0.00990 -2.31069 D27 -2.84025 0.00010 -0.00297 -0.00023 -0.00320 -2.84345 D28 -0.68511 0.00007 -0.00338 -0.00038 -0.00376 -0.68887 D29 1.37924 0.00010 -0.00292 -0.00023 -0.00314 1.37610 D30 0.97224 -0.00007 -0.00662 -0.00337 -0.00999 0.96225 D31 3.12738 -0.00011 -0.00704 -0.00352 -0.01056 3.11683 D32 -1.09145 -0.00008 -0.00657 -0.00337 -0.00994 -1.10139 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.050260 0.001800 NO RMS Displacement 0.014519 0.001200 NO Predicted change in Energy=-1.262071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374244 -0.170307 0.035620 2 6 0 0.013281 0.209355 1.311363 3 6 0 1.321012 0.535532 1.735028 4 6 0 2.472161 -0.077803 1.242269 5 6 0 2.441006 -1.032753 0.204538 6 6 0 1.625953 -0.957260 -0.916807 7 1 0 1.465135 -1.899751 -1.447637 8 6 0 1.711261 0.229750 -1.861092 9 1 0 0.836872 0.317357 -2.517737 10 1 0 1.847249 1.172100 -1.322047 11 1 0 2.585929 0.097119 -2.513778 12 1 0 2.971813 -1.967996 0.401704 13 1 0 3.350766 -0.041468 1.886063 14 1 0 1.419340 1.035215 2.698241 15 1 0 -0.708830 0.070965 2.121506 16 6 0 -1.659661 -0.933353 -0.190486 17 1 0 -1.543608 -1.670207 -0.994298 18 1 0 -1.974799 -1.473583 0.708796 19 1 0 -2.479955 -0.265607 -0.492407 20 1 0 -0.092984 0.464178 -0.784323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386305 0.000000 3 C 2.502018 1.412814 0.000000 4 C 3.092989 2.476555 1.394322 0.000000 5 C 2.949234 2.943084 2.460956 1.410598 0.000000 6 C 2.351000 2.987716 3.058374 2.480146 1.388318 7 H 2.928197 3.764078 4.010078 3.401351 2.105633 8 C 2.847260 3.598336 3.630135 3.210048 2.528492 9 H 2.867795 3.918159 4.285791 4.119219 3.436106 10 H 2.929223 3.350397 3.166678 2.920358 2.746705 11 H 3.915810 4.611162 4.454724 3.761838 2.947347 12 H 3.815993 3.784343 3.281852 2.128152 1.093302 13 H 4.161303 3.395879 2.115571 1.089834 2.153564 14 H 3.429253 2.140672 1.089555 2.113551 3.396888 15 H 2.126284 1.094042 2.117887 3.303618 3.848951 16 C 1.511840 2.521918 3.840527 4.456087 4.120850 17 H 2.162832 3.357489 4.529962 4.864605 4.209597 18 H 2.171053 2.673543 3.994004 4.691295 4.466312 19 H 2.172996 3.113744 4.477794 5.250507 5.028927 20 H 1.074237 2.113794 2.889914 3.313727 3.104795 6 7 8 9 10 6 C 0.000000 7 H 1.093586 0.000000 8 C 1.519192 2.183185 0.000000 9 H 2.193234 2.540747 1.097002 0.000000 10 H 2.178845 3.098072 1.094115 1.783570 0.000000 11 H 2.140930 2.525931 1.099379 1.762873 1.766764 12 H 2.138083 2.386377 3.396958 4.278312 3.754486 13 H 3.416100 4.257038 4.099111 5.083491 3.745034 14 H 4.132944 5.079806 4.639128 5.297265 4.045313 15 H 3.967342 4.620457 4.662954 4.896170 4.427651 16 C 3.365022 3.504098 3.937873 3.634976 4.244029 17 H 3.249679 3.051351 3.867213 3.455135 4.436670 18 H 3.984293 4.082274 4.805487 4.639340 5.072673 19 H 4.185329 4.375685 4.436774 3.929777 4.634652 20 H 2.234453 2.907899 2.114163 1.972540 2.134198 11 12 13 14 15 11 H 0.000000 12 H 3.593556 0.000000 13 H 4.467973 2.461390 0.000000 14 H 5.422739 4.086996 2.355692 0.000000 15 H 5.687000 4.545571 4.067971 2.406555 0.000000 16 C 4.948191 4.782440 5.496535 4.658353 2.694076 17 H 4.741870 4.735666 5.907975 5.452817 3.665620 18 H 5.801062 4.980735 5.639021 4.666063 2.446233 19 H 5.466323 5.780946 6.301164 5.203544 3.175328 20 H 3.209722 4.088412 4.387032 3.839460 2.996285 16 17 18 19 20 16 C 0.000000 17 H 1.096602 0.000000 18 H 1.095385 1.767799 0.000000 19 H 1.099964 1.761119 1.776873 0.000000 20 H 2.181792 2.589208 3.086349 2.513053 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4616028 1.8925891 1.2884508 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5497884498 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000252 -0.000976 -0.001614 Rot= 1.000000 -0.000286 -0.000068 -0.000028 Ang= -0.03 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 Symmetry not 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) = -311.975509935 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009787643 0.003074961 0.004439566 2 6 0.000380035 0.000441349 0.000210125 3 6 -0.000501078 -0.000034540 0.000017741 4 6 0.000416697 -0.000270785 -0.000610798 5 6 0.000022223 0.000116740 0.000710996 6 6 0.010074843 -0.003680632 -0.004677971 7 1 -0.000107580 -0.000021174 0.000050945 8 6 -0.000093426 0.000182077 -0.000105004 9 1 0.000004606 -0.000016932 0.000030363 10 1 0.000014792 0.000004619 -0.000002616 11 1 -0.000068308 0.000002045 0.000030000 12 1 0.000039282 0.000031348 -0.000028671 13 1 -0.000056316 -0.000081398 0.000038626 14 1 0.000005942 -0.000061472 0.000026686 15 1 0.000029747 -0.000019685 0.000036165 16 6 -0.000399839 0.000259474 0.000108705 17 1 0.000080343 0.000020044 -0.000068798 18 1 0.000064632 0.000078126 -0.000015568 19 1 0.000017596 -0.000058959 -0.000062138 20 1 -0.000136548 0.000034794 -0.000128355 ------------------------------------------------------------------- Cartesian Forces: Max 0.010074843 RMS 0.002097908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011230781 RMS 0.001273849 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.60D-05 DEPred=-1.26D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 2.4211D+00 1.7286D-01 Trust test= 1.27D+00 RLast= 5.76D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00547 0.00640 0.01364 0.01770 Eigenvalues --- 0.02134 0.02434 0.02609 0.02888 0.03109 Eigenvalues --- 0.03653 0.06661 0.06754 0.07000 0.07222 Eigenvalues --- 0.10555 0.12198 0.13271 0.13838 0.14539 Eigenvalues --- 0.14964 0.15249 0.15489 0.15711 0.16051 Eigenvalues --- 0.16315 0.16589 0.16917 0.19108 0.19625 Eigenvalues --- 0.21975 0.22964 0.25057 0.29024 0.30054 Eigenvalues --- 0.33095 0.33336 0.33953 0.34058 0.34127 Eigenvalues --- 0.34304 0.34342 0.34524 0.34968 0.35018 Eigenvalues --- 0.35059 0.35085 0.37880 0.41652 0.44309 Eigenvalues --- 0.48681 0.55807 0.743451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.32783953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23003 0.60917 -0.75167 -0.28401 0.19647 Iteration 1 RMS(Cart)= 0.00938526 RMS(Int)= 0.00004610 Iteration 2 RMS(Cart)= 0.00005021 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 0.00052 -0.00026 0.00071 0.00044 2.62018 R2 4.44275 0.01123 0.00000 0.00000 -0.00000 4.44275 R3 2.85696 0.00006 0.00006 -0.00005 0.00001 2.85698 R4 2.03001 0.00008 0.00022 -0.00007 0.00015 2.03016 R5 2.66983 0.00017 0.00082 -0.00040 0.00041 2.67024 R6 2.06744 0.00001 -0.00013 0.00012 -0.00001 2.06743 R7 2.63489 0.00057 -0.00052 0.00050 -0.00002 2.63486 R8 2.05896 -0.00000 -0.00003 0.00007 0.00003 2.05899 R9 2.66564 -0.00067 0.00142 -0.00113 0.00029 2.66593 R10 2.05949 -0.00003 -0.00006 0.00001 -0.00004 2.05944 R11 2.62354 -0.00005 -0.00136 0.00086 -0.00049 2.62305 R12 2.06604 -0.00001 -0.00009 -0.00009 -0.00017 2.06587 R13 2.06658 0.00001 0.00008 -0.00016 -0.00008 2.06649 R14 2.87086 0.00015 -0.00053 0.00045 -0.00008 2.87078 R15 2.07303 -0.00002 0.00008 -0.00003 0.00005 2.07308 R16 2.06758 0.00000 0.00005 -0.00010 -0.00005 2.06753 R17 2.07752 -0.00007 0.00016 -0.00021 -0.00004 2.07748 R18 2.07228 0.00005 -0.00001 0.00018 0.00017 2.07245 R19 2.06998 -0.00007 0.00034 -0.00024 0.00010 2.07008 R20 2.07863 -0.00003 -0.00001 -0.00013 -0.00013 2.07850 A1 2.11009 -0.00008 -0.00136 0.00044 -0.00087 2.10922 A2 2.05721 0.00019 -0.00057 0.00058 0.00007 2.05728 A3 1.98948 -0.00020 0.00076 -0.00170 -0.00087 1.98861 A4 2.21171 0.00117 0.00071 0.00100 0.00171 2.21343 A5 2.05138 -0.00056 -0.00036 -0.00031 -0.00066 2.05072 A6 2.00214 -0.00058 -0.00054 -0.00097 -0.00151 2.00064 A7 2.16115 0.00131 0.00063 0.00061 0.00122 2.16238 A8 2.04262 -0.00067 0.00051 -0.00082 -0.00030 2.04232 A9 2.02601 -0.00059 -0.00102 0.00015 -0.00086 2.02515 A10 2.14069 0.00062 -0.00115 -0.00013 -0.00129 2.13940 A11 2.02879 -0.00033 0.00113 -0.00043 0.00071 2.02950 A12 2.06571 -0.00026 0.00066 0.00020 0.00087 2.06658 A13 2.17773 -0.00023 -0.00298 0.00002 -0.00296 2.17478 A14 2.02163 0.00012 0.00251 -0.00019 0.00233 2.02397 A15 2.06827 0.00013 0.00090 0.00007 0.00098 2.06925 A16 2.01698 -0.00007 0.00098 0.00028 0.00127 2.01825 A17 2.10780 0.00019 0.00010 0.00001 0.00011 2.10792 A18 1.96052 -0.00001 0.00084 0.00009 0.00093 1.96146 A19 1.97110 -0.00004 -0.00076 0.00034 -0.00042 1.97069 A20 1.95380 0.00002 0.00049 -0.00024 0.00025 1.95405 A21 1.89593 0.00001 0.00053 -0.00026 0.00027 1.89620 A22 1.90201 0.00001 -0.00056 0.00032 -0.00023 1.90178 A23 1.86337 0.00001 0.00027 -0.00021 0.00006 1.86343 A24 1.87289 -0.00000 0.00007 0.00003 0.00009 1.87298 A25 1.93776 -0.00014 0.00062 -0.00095 -0.00033 1.93743 A26 1.95061 -0.00007 -0.00062 0.00034 -0.00028 1.95033 A27 1.94842 0.00009 0.00142 -0.00044 0.00098 1.94941 A28 1.87636 0.00010 -0.00165 0.00093 -0.00072 1.87564 A29 1.86047 -0.00001 0.00013 -0.00026 -0.00013 1.86034 A30 1.88619 0.00003 0.00002 0.00042 0.00044 1.88663 D1 2.77187 0.00029 -0.00273 0.00033 -0.00239 2.76949 D2 -0.15557 0.00024 -0.00159 0.00206 0.00048 -0.15509 D3 -0.91989 0.00006 -0.00441 -0.00153 -0.00596 -0.92585 D4 2.43585 0.00000 -0.00327 0.00019 -0.00309 2.43276 D5 -2.50643 -0.00005 0.01117 -0.00077 0.01040 -2.49602 D6 -0.41150 -0.00006 0.00907 -0.00000 0.00908 -0.40243 D7 1.70340 -0.00000 0.00966 0.00048 0.01014 1.71354 D8 1.16558 0.00006 0.01319 0.00039 0.01357 1.17915 D9 -3.02268 0.00005 0.01109 0.00115 0.01224 -3.01044 D10 -0.90778 0.00011 0.01168 0.00163 0.01331 -0.89447 D11 -0.60484 0.00010 0.00092 0.00205 0.00298 -0.60187 D12 2.89628 0.00010 0.00072 0.00224 0.00296 2.89924 D13 2.32779 0.00015 -0.00018 0.00043 0.00025 2.32804 D14 -0.45427 0.00014 -0.00038 0.00062 0.00023 -0.45404 D15 0.07096 0.00019 0.00228 0.00088 0.00316 0.07412 D16 -2.73689 0.00015 -0.00006 0.00207 0.00201 -2.73487 D17 2.85613 0.00018 0.00277 0.00051 0.00327 2.85940 D18 0.04828 0.00013 0.00043 0.00170 0.00213 0.05041 D19 0.69562 0.00011 0.00356 -0.00202 0.00153 0.69715 D20 -2.25382 -0.00002 0.00059 -0.00143 -0.00085 -2.25467 D21 -2.78640 0.00015 0.00601 -0.00335 0.00265 -2.78374 D22 0.54735 0.00002 0.00304 -0.00276 0.00028 0.54763 D23 -2.79797 -0.00002 -0.00164 -0.00079 -0.00243 -2.80039 D24 1.02777 -0.00018 -0.00493 -0.00139 -0.00631 1.02146 D25 0.14676 0.00012 0.00154 -0.00142 0.00012 0.14688 D26 -2.31069 -0.00004 -0.00175 -0.00202 -0.00376 -2.31445 D27 -2.84345 0.00008 -0.00363 0.00094 -0.00269 -2.84614 D28 -0.68887 0.00007 -0.00457 0.00145 -0.00312 -0.69200 D29 1.37610 0.00009 -0.00385 0.00117 -0.00268 1.37341 D30 0.96225 -0.00006 -0.00688 0.00029 -0.00660 0.95565 D31 3.11683 -0.00006 -0.00782 0.00079 -0.00703 3.10980 D32 -1.10139 -0.00005 -0.00710 0.00051 -0.00659 -1.10798 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.030787 0.001800 NO RMS Displacement 0.009387 0.001200 NO Predicted change in Energy=-6.235148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375732 -0.175094 0.032879 2 6 0 0.013889 0.211458 1.306169 3 6 0 1.322446 0.535740 1.729463 4 6 0 2.473192 -0.081364 1.240518 5 6 0 2.440376 -1.037192 0.203437 6 6 0 1.627524 -0.955227 -0.918729 7 1 0 1.462652 -1.894907 -1.453193 8 6 0 1.715750 0.236213 -1.857080 9 1 0 0.843607 0.326059 -2.516446 10 1 0 1.848736 1.176262 -1.313337 11 1 0 2.592878 0.107377 -2.507180 12 1 0 2.967317 -1.974693 0.399734 13 1 0 3.350804 -0.046327 1.885699 14 1 0 1.421243 1.038572 2.691008 15 1 0 -0.707894 0.078388 2.117488 16 6 0 -1.662954 -0.937196 -0.186076 17 1 0 -1.546304 -1.686499 -0.978332 18 1 0 -1.982038 -1.463675 0.720007 19 1 0 -2.480636 -0.272228 -0.500684 20 1 0 -0.097159 0.455815 -0.790834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386539 0.000000 3 C 2.503495 1.413032 0.000000 4 C 3.095730 2.477545 1.394310 0.000000 5 C 2.950045 2.943294 2.460210 1.410752 0.000000 6 C 2.351000 2.985824 3.054337 2.478132 1.388057 7 H 2.923324 3.761617 4.007119 3.400913 2.106192 8 C 2.848757 3.592087 3.620455 3.204635 2.528314 9 H 2.870017 3.913304 4.277966 4.115376 3.435969 10 H 2.930310 3.340557 3.153709 2.914403 2.747730 11 H 3.917185 4.604742 4.443718 3.754356 2.946309 12 H 3.814330 3.784656 3.282690 2.129736 1.093210 13 H 4.163723 3.396662 2.115998 1.089811 2.154227 14 H 3.430415 2.140688 1.089573 2.113001 3.396385 15 H 2.126070 1.094036 2.117077 3.303620 3.849637 16 C 1.511848 2.521508 3.840761 4.458176 4.122989 17 H 2.162668 3.354904 4.527717 4.863754 4.208538 18 H 2.170899 2.670838 3.992026 4.693697 4.472859 19 H 2.173649 3.117904 4.482165 5.254392 5.029644 20 H 1.074314 2.114110 2.893711 3.319888 3.107527 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 C 1.519150 2.183772 0.000000 9 H 2.192925 2.538979 1.097028 0.000000 10 H 2.178967 3.098500 1.094090 1.783424 0.000000 11 H 2.141077 2.529316 1.099355 1.762911 1.766784 12 H 2.138387 2.388247 3.398196 4.278751 3.756908 13 H 3.414763 4.258000 4.094096 5.079723 3.739621 14 H 4.128921 5.077540 4.627701 5.287619 4.029452 15 H 3.967512 4.621139 4.657912 4.893039 4.417266 16 C 3.371106 3.506025 3.947757 3.648189 4.250810 17 H 3.257529 3.053316 3.887160 3.482507 4.453529 18 H 3.996612 4.095686 4.817119 4.654250 5.077261 19 H 4.185479 4.369197 4.439368 3.933426 4.637024 20 H 2.232024 2.897865 2.114650 1.969674 2.139757 11 12 13 14 15 11 H 0.000000 12 H 3.595186 0.000000 13 H 4.460433 2.464497 0.000000 14 H 5.409345 4.089015 2.355575 0.000000 15 H 5.681855 4.546757 4.067223 2.405016 0.000000 16 C 4.958907 4.781108 5.497606 4.657633 2.692575 17 H 4.763212 4.728097 5.905463 5.449440 3.660855 18 H 5.814877 4.985963 5.639761 4.661373 2.440154 19 H 5.469065 5.778351 6.304883 5.208623 3.181253 20 H 3.209915 4.088500 4.393679 3.842964 2.995627 16 17 18 19 20 16 C 0.000000 17 H 1.096691 0.000000 18 H 1.095437 1.767448 0.000000 19 H 1.099893 1.761048 1.777142 0.000000 20 H 2.181267 2.593199 3.085425 2.509023 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669408 1.8872563 1.2893710 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5546252667 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000514 -0.001006 -0.001232 Rot= 1.000000 -0.000166 -0.000041 -0.000049 Ang= -0.02 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 Symmetry not 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) = -311.975517787 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009920375 0.003672690 0.004549255 2 6 0.000528045 0.000197207 0.000212118 3 6 -0.000362169 0.000071736 0.000063913 4 6 0.000301790 -0.000508614 -0.000658770 5 6 0.000045678 0.000419621 0.000637486 6 6 0.009906099 -0.003942337 -0.004761990 7 1 0.000024578 -0.000016266 0.000011961 8 6 -0.000145428 0.000212517 -0.000071835 9 1 0.000035609 -0.000016666 0.000027471 10 1 0.000021382 -0.000009517 0.000011641 11 1 -0.000072236 -0.000022003 0.000031738 12 1 0.000031992 0.000037638 0.000025347 13 1 -0.000073476 -0.000062252 0.000069214 14 1 -0.000081610 -0.000035294 0.000020439 15 1 -0.000010334 -0.000023937 0.000026881 16 6 -0.000303969 -0.000017648 0.000124928 17 1 0.000066148 0.000037605 -0.000081087 18 1 0.000040086 0.000094645 -0.000027811 19 1 0.000055356 -0.000004714 -0.000049647 20 1 -0.000087166 -0.000084411 -0.000161252 ------------------------------------------------------------------- Cartesian Forces: Max 0.009920375 RMS 0.002125662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011278737 RMS 0.001271215 Search for a local minimum. Step number 7 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.85D-06 DEPred=-6.24D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 2.4211D+00 1.0246D-01 Trust test= 1.26D+00 RLast= 3.42D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00524 0.00625 0.01229 0.01783 Eigenvalues --- 0.02107 0.02393 0.02531 0.02901 0.03068 Eigenvalues --- 0.03669 0.06686 0.06747 0.07069 0.07221 Eigenvalues --- 0.09964 0.12194 0.13312 0.13830 0.14433 Eigenvalues --- 0.15009 0.15205 0.15538 0.15967 0.16049 Eigenvalues --- 0.16338 0.16427 0.16912 0.19438 0.20257 Eigenvalues --- 0.21904 0.23176 0.24514 0.29082 0.30032 Eigenvalues --- 0.33190 0.33393 0.33956 0.34059 0.34119 Eigenvalues --- 0.34328 0.34383 0.34516 0.34970 0.35008 Eigenvalues --- 0.35061 0.35085 0.38232 0.41740 0.44359 Eigenvalues --- 0.47888 0.56111 0.661061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.39248102D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30034 -2.00000 0.68386 0.06243 -0.04992 RFO-DIIS coefs: 0.00330 Iteration 1 RMS(Cart)= 0.00678844 RMS(Int)= 0.00002542 Iteration 2 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 0.00036 0.00083 0.00028 0.00111 2.62129 R2 4.44275 0.01128 -0.00000 0.00000 -0.00000 4.44275 R3 2.85698 0.00007 0.00001 0.00031 0.00032 2.85730 R4 2.03016 0.00005 0.00019 -0.00008 0.00011 2.03027 R5 2.67024 -0.00002 -0.00057 -0.00035 -0.00092 2.66932 R6 2.06743 0.00003 0.00007 0.00007 0.00014 2.06757 R7 2.63486 0.00050 0.00065 0.00017 0.00082 2.63568 R8 2.05899 -0.00001 0.00001 -0.00002 -0.00001 2.05898 R9 2.66593 -0.00063 -0.00098 -0.00077 -0.00174 2.66419 R10 2.05944 -0.00002 -0.00005 -0.00003 -0.00007 2.05937 R11 2.62305 0.00005 0.00056 -0.00001 0.00055 2.62360 R12 2.06587 -0.00001 -0.00007 -0.00003 -0.00010 2.06577 R13 2.06649 0.00000 -0.00004 -0.00004 -0.00009 2.06641 R14 2.87078 0.00012 0.00022 0.00020 0.00042 2.87120 R15 2.07308 -0.00005 -0.00003 -0.00007 -0.00010 2.07298 R16 2.06753 -0.00000 -0.00003 -0.00003 -0.00006 2.06747 R17 2.07748 -0.00007 -0.00007 -0.00006 -0.00014 2.07735 R18 2.07245 0.00004 0.00012 0.00006 0.00018 2.07263 R19 2.07008 -0.00008 -0.00010 -0.00010 -0.00020 2.06988 R20 2.07850 -0.00003 -0.00007 -0.00004 -0.00011 2.07839 A1 2.10922 -0.00005 -0.00021 -0.00059 -0.00081 2.10841 A2 2.05728 0.00023 -0.00004 0.00104 0.00099 2.05827 A3 1.98861 -0.00021 -0.00138 -0.00067 -0.00206 1.98655 A4 2.21343 0.00093 0.00121 0.00117 0.00239 2.21581 A5 2.05072 -0.00046 -0.00044 -0.00081 -0.00124 2.04948 A6 2.00064 -0.00044 -0.00086 -0.00052 -0.00138 1.99925 A7 2.16238 0.00109 0.00090 -0.00002 0.00088 2.16326 A8 2.04232 -0.00061 -0.00060 -0.00054 -0.00114 2.04118 A9 2.02515 -0.00043 -0.00035 0.00022 -0.00013 2.02502 A10 2.13940 0.00084 -0.00029 -0.00019 -0.00047 2.13893 A11 2.02950 -0.00044 -0.00016 -0.00025 -0.00041 2.02909 A12 2.06658 -0.00036 0.00030 0.00031 0.00060 2.06717 A13 2.17478 0.00023 -0.00086 -0.00015 -0.00101 2.17377 A14 2.02397 -0.00014 0.00082 0.00031 0.00112 2.02508 A15 2.06925 -0.00007 0.00022 0.00009 0.00031 2.06956 A16 2.01825 -0.00009 0.00027 0.00025 0.00052 2.01877 A17 2.10792 0.00014 -0.00013 -0.00045 -0.00058 2.10733 A18 1.96146 0.00002 0.00032 0.00026 0.00058 1.96204 A19 1.97069 -0.00001 -0.00015 -0.00001 -0.00016 1.97053 A20 1.95405 -0.00001 -0.00002 -0.00003 -0.00005 1.95400 A21 1.89620 -0.00003 0.00013 -0.00013 0.00000 1.89620 A22 1.90178 0.00002 0.00004 0.00012 0.00016 1.90194 A23 1.86343 0.00000 -0.00002 -0.00008 -0.00011 1.86332 A24 1.87298 0.00002 0.00004 0.00013 0.00017 1.87314 A25 1.93743 -0.00011 -0.00065 -0.00017 -0.00081 1.93662 A26 1.95033 -0.00002 0.00015 0.00002 0.00017 1.95050 A27 1.94941 -0.00003 0.00005 -0.00021 -0.00015 1.94926 A28 1.87564 0.00011 0.00027 0.00020 0.00047 1.87611 A29 1.86034 0.00001 -0.00027 -0.00006 -0.00033 1.86000 A30 1.88663 0.00005 0.00045 0.00023 0.00068 1.88731 D1 2.76949 0.00022 -0.00045 -0.00153 -0.00198 2.76751 D2 -0.15509 0.00011 0.00020 -0.00059 -0.00039 -0.15548 D3 -0.92585 0.00010 -0.00413 -0.00218 -0.00631 -0.93217 D4 2.43276 -0.00001 -0.00349 -0.00123 -0.00472 2.42803 D5 -2.49602 -0.00002 0.00301 0.00320 0.00621 -2.48981 D6 -0.40243 0.00003 0.00302 0.00336 0.00638 -0.39605 D7 1.71354 0.00005 0.00374 0.00352 0.00727 1.72081 D8 1.17915 -0.00003 0.00618 0.00332 0.00949 1.18865 D9 -3.01044 0.00002 0.00619 0.00347 0.00966 -3.00078 D10 -0.89447 0.00004 0.00691 0.00364 0.01055 -0.88392 D11 -0.60187 -0.00000 0.00250 0.00152 0.00402 -0.59785 D12 2.89924 -0.00004 0.00277 0.00257 0.00535 2.90459 D13 2.32804 0.00009 0.00191 0.00055 0.00246 2.33050 D14 -0.45404 0.00005 0.00218 0.00161 0.00379 -0.45024 D15 0.07412 0.00006 0.00160 0.00077 0.00237 0.07648 D16 -2.73487 0.00002 0.00206 0.00116 0.00322 -2.73165 D17 2.85940 0.00006 0.00127 -0.00042 0.00085 2.86025 D18 0.05041 0.00002 0.00174 -0.00003 0.00171 0.05212 D19 0.69715 -0.00001 -0.00188 -0.00028 -0.00216 0.69499 D20 -2.25467 -0.00011 -0.00300 -0.00185 -0.00484 -2.25951 D21 -2.78374 0.00003 -0.00244 -0.00078 -0.00323 -2.78697 D22 0.54763 -0.00007 -0.00355 -0.00235 -0.00590 0.54172 D23 -2.80039 -0.00009 0.00036 -0.00224 -0.00188 -2.80228 D24 1.02146 -0.00021 -0.00048 -0.00244 -0.00292 1.01853 D25 0.14688 0.00001 0.00155 -0.00062 0.00093 0.14782 D26 -2.31445 -0.00011 0.00071 -0.00082 -0.00011 -2.31456 D27 -2.84614 0.00004 -0.00123 -0.00038 -0.00162 -2.84776 D28 -0.69200 0.00006 -0.00132 -0.00025 -0.00157 -0.69356 D29 1.37341 0.00006 -0.00120 -0.00019 -0.00139 1.37202 D30 0.95565 -0.00004 -0.00204 -0.00059 -0.00262 0.95303 D31 3.10980 -0.00002 -0.00212 -0.00045 -0.00257 3.10723 D32 -1.10798 -0.00001 -0.00200 -0.00039 -0.00239 -1.11038 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.021841 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-3.249172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376539 -0.178841 0.030227 2 6 0 0.015152 0.213469 1.301759 3 6 0 1.323504 0.535430 1.725833 4 6 0 2.474475 -0.084413 1.239657 5 6 0 2.441591 -1.039087 0.202771 6 6 0 1.629179 -0.954468 -0.919877 7 1 0 1.464212 -1.892592 -1.456945 8 6 0 1.717687 0.240291 -1.854332 9 1 0 0.846801 0.330843 -2.515174 10 1 0 1.848178 1.178718 -1.307252 11 1 0 2.596202 0.114722 -2.503075 12 1 0 2.969175 -1.976601 0.396979 13 1 0 3.349891 -0.052190 1.887893 14 1 0 1.421211 1.038333 2.687445 15 1 0 -0.707314 0.085882 2.113452 16 6 0 -1.665946 -0.939314 -0.182624 17 1 0 -1.549542 -1.697272 -0.966774 18 1 0 -1.988316 -1.454908 0.728416 19 1 0 -2.480625 -0.275290 -0.506681 20 1 0 -0.101277 0.448773 -0.797185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387127 0.000000 3 C 2.505077 1.412545 0.000000 4 C 3.098374 2.478076 1.394743 0.000000 5 C 2.951551 2.943515 2.459459 1.409829 0.000000 6 C 2.351000 2.984095 3.051723 2.476915 1.388349 7 H 2.921812 3.761078 4.005641 3.400265 2.106750 8 C 2.848336 3.586119 3.613872 3.201708 2.528343 9 H 2.869740 3.908246 4.272615 4.113455 3.436173 10 H 2.929366 3.331460 3.144632 2.911099 2.747902 11 H 3.916758 4.598731 4.436262 3.750002 2.945637 12 H 3.815790 3.786989 3.283959 2.129603 1.093158 13 H 4.165723 3.396265 2.116083 1.089772 2.153744 14 H 3.431359 2.139516 1.089567 2.113294 3.395652 15 H 2.125869 1.094113 2.115789 3.303982 3.851216 16 C 1.512017 2.521585 3.841079 4.460586 4.126784 17 H 2.162308 3.353422 4.526531 4.864398 4.210723 18 H 2.171092 2.669473 3.990543 4.696395 4.480323 19 H 2.173649 3.120615 4.484727 5.257295 5.031394 20 H 1.074374 2.115298 2.898815 3.326787 3.111240 6 7 8 9 10 6 C 0.000000 7 H 1.093495 0.000000 8 C 1.519372 2.184344 0.000000 9 H 2.192969 2.538643 1.096974 0.000000 10 H 2.179106 3.098835 1.094060 1.783458 0.000000 11 H 2.141219 2.530830 1.099284 1.762742 1.766810 12 H 2.138797 2.389352 3.398417 4.278949 3.757270 13 H 3.414459 4.258028 4.093151 5.079289 3.738881 14 H 4.126412 5.076232 4.620877 5.281830 4.019902 15 H 3.967696 4.623594 4.652718 4.888707 4.407500 16 C 3.376629 3.511484 3.954118 3.656226 4.254400 17 H 3.264693 3.059597 3.900858 3.500464 4.464498 18 H 4.006692 4.109419 4.824805 4.663440 5.079234 19 H 4.185989 4.368113 4.439348 3.933600 4.636118 20 H 2.231281 2.892755 2.114155 1.965768 2.143213 11 12 13 14 15 11 H 0.000000 12 H 3.594865 0.000000 13 H 4.458308 2.463966 0.000000 14 H 5.401403 4.090508 2.355490 0.000000 15 H 5.676828 4.551559 4.065816 2.401510 0.000000 16 C 4.966024 4.785003 5.498423 4.656063 2.691091 17 H 4.778152 4.728282 5.904224 5.446303 3.657428 18 H 5.824438 4.995871 5.639899 4.656062 2.435842 19 H 5.469175 5.780258 6.307034 5.210793 3.184364 20 H 3.209057 4.090983 4.401269 3.848142 2.995126 16 17 18 19 20 16 C 0.000000 17 H 1.096787 0.000000 18 H 1.095333 1.767748 0.000000 19 H 1.099837 1.760861 1.777451 0.000000 20 H 2.180060 2.594560 3.084214 2.503988 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4711445 1.8830856 1.2896464 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5477004358 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000669 -0.000738 -0.000858 Rot= 1.000000 -0.000089 -0.000052 -0.000031 Ang= -0.01 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 Symmetry not 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) = -311.975523665 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009825756 0.003953985 0.004565752 2 6 0.000298650 -0.000032730 0.000125458 3 6 -0.000142815 0.000065111 0.000069584 4 6 0.000076314 -0.000302068 -0.000270014 5 6 0.000077752 0.000247007 0.000242177 6 6 0.009639300 -0.003814860 -0.004706297 7 1 0.000054911 -0.000008859 0.000001365 8 6 -0.000062227 0.000071812 -0.000004377 9 1 0.000025339 -0.000009256 0.000008725 10 1 0.000006452 -0.000011436 0.000005757 11 1 -0.000025574 -0.000014667 0.000007931 12 1 0.000014797 0.000019014 0.000028996 13 1 -0.000023880 -0.000027158 0.000031645 14 1 -0.000045367 0.000010019 -0.000005102 15 1 -0.000028809 -0.000002197 -0.000012655 16 6 -0.000092634 -0.000093172 0.000027986 17 1 0.000017679 0.000009872 -0.000016339 18 1 0.000000245 0.000029447 -0.000004224 19 1 0.000037566 0.000010375 -0.000006684 20 1 -0.000001943 -0.000100239 -0.000089683 ------------------------------------------------------------------- Cartesian Forces: Max 0.009825756 RMS 0.002094180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011115605 RMS 0.001246123 Search for a local minimum. Step number 8 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.88D-06 DEPred=-3.25D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 2.4211D+00 8.0479D-02 Trust test= 1.81D+00 RLast= 2.68D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00497 0.00594 0.01133 0.01753 Eigenvalues --- 0.02134 0.02350 0.02588 0.02886 0.03296 Eigenvalues --- 0.03817 0.06723 0.06771 0.07046 0.07220 Eigenvalues --- 0.09017 0.12126 0.12966 0.13890 0.14380 Eigenvalues --- 0.14928 0.15138 0.15523 0.15641 0.16046 Eigenvalues --- 0.16305 0.16436 0.16926 0.19617 0.20823 Eigenvalues --- 0.21746 0.22913 0.25743 0.29104 0.30466 Eigenvalues --- 0.33175 0.33319 0.33997 0.34053 0.34091 Eigenvalues --- 0.34316 0.34377 0.34547 0.34950 0.35007 Eigenvalues --- 0.35062 0.35089 0.38795 0.41469 0.43310 Eigenvalues --- 0.44554 0.52333 0.641721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.31279041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70284 -0.81719 -0.06034 0.21643 0.06076 RFO-DIIS coefs: -0.15545 0.05295 Iteration 1 RMS(Cart)= 0.00414680 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62129 0.00008 0.00067 -0.00001 0.00066 2.62195 R2 4.44275 0.01112 -0.00000 0.00000 0.00000 4.44275 R3 2.85730 0.00005 0.00012 0.00016 0.00028 2.85758 R4 2.03027 0.00001 0.00006 -0.00008 -0.00001 2.03026 R5 2.66932 0.00005 -0.00063 -0.00009 -0.00072 2.66860 R6 2.06757 0.00001 0.00011 -0.00002 0.00009 2.06767 R7 2.63568 0.00039 0.00050 0.00005 0.00055 2.63623 R8 2.05898 -0.00000 -0.00002 -0.00001 -0.00003 2.05895 R9 2.66419 -0.00016 -0.00113 -0.00015 -0.00128 2.66291 R10 2.05937 -0.00000 -0.00004 0.00002 -0.00002 2.05935 R11 2.62360 0.00006 0.00045 0.00026 0.00070 2.62430 R12 2.06577 -0.00000 -0.00002 0.00000 -0.00001 2.06575 R13 2.06641 -0.00000 -0.00004 -0.00000 -0.00004 2.06636 R14 2.87120 0.00001 0.00023 -0.00007 0.00016 2.87135 R15 2.07298 -0.00003 -0.00008 -0.00000 -0.00008 2.07290 R16 2.06747 -0.00001 -0.00004 -0.00002 -0.00005 2.06742 R17 2.07735 -0.00002 -0.00005 0.00000 -0.00005 2.07730 R18 2.07263 0.00001 0.00010 -0.00006 0.00004 2.07267 R19 2.06988 -0.00002 -0.00017 0.00007 -0.00010 2.06978 R20 2.07839 -0.00002 0.00001 -0.00006 -0.00005 2.07834 A1 2.10841 -0.00006 -0.00036 -0.00024 -0.00059 2.10783 A2 2.05827 0.00014 0.00080 0.00063 0.00144 2.05971 A3 1.98655 -0.00007 -0.00104 0.00015 -0.00088 1.98567 A4 2.21581 0.00064 0.00131 0.00033 0.00165 2.21746 A5 2.04948 -0.00034 -0.00083 -0.00033 -0.00116 2.04832 A6 1.99925 -0.00028 -0.00045 0.00000 -0.00045 1.99881 A7 2.16326 0.00092 0.00030 -0.00008 0.00021 2.16347 A8 2.04118 -0.00049 -0.00065 -0.00006 -0.00071 2.04047 A9 2.02502 -0.00039 0.00032 0.00002 0.00035 2.02537 A10 2.13893 0.00096 -0.00005 0.00012 0.00007 2.13899 A11 2.02909 -0.00048 -0.00031 -0.00001 -0.00032 2.02877 A12 2.06717 -0.00043 0.00033 -0.00004 0.00028 2.06745 A13 2.17377 0.00045 -0.00000 -0.00015 -0.00015 2.17362 A14 2.02508 -0.00025 0.00012 0.00006 0.00018 2.02527 A15 2.06956 -0.00018 0.00003 0.00007 0.00010 2.06967 A16 2.01877 -0.00005 -0.00006 -0.00016 -0.00021 2.01856 A17 2.10733 0.00005 -0.00028 -0.00017 -0.00044 2.10689 A18 1.96204 0.00002 0.00025 0.00000 0.00025 1.96229 A19 1.97053 0.00000 0.00011 -0.00010 0.00001 1.97053 A20 1.95400 -0.00001 -0.00012 0.00005 -0.00008 1.95393 A21 1.89620 -0.00002 -0.00008 0.00001 -0.00007 1.89613 A22 1.90194 0.00001 0.00014 0.00001 0.00015 1.90209 A23 1.86332 -0.00000 -0.00017 0.00002 -0.00015 1.86317 A24 1.87314 0.00001 0.00012 0.00003 0.00014 1.87328 A25 1.93662 -0.00002 -0.00025 -0.00007 -0.00032 1.93630 A26 1.95050 0.00001 0.00015 -0.00004 0.00011 1.95061 A27 1.94926 -0.00005 -0.00048 0.00016 -0.00033 1.94893 A28 1.87611 0.00003 0.00053 -0.00023 0.00030 1.87641 A29 1.86000 0.00002 -0.00027 0.00023 -0.00004 1.85996 A30 1.88731 0.00002 0.00035 -0.00004 0.00031 1.88762 D1 2.76751 0.00008 -0.00231 -0.00026 -0.00256 2.76494 D2 -0.15548 -0.00002 -0.00244 -0.00029 -0.00273 -0.15820 D3 -0.93217 0.00009 -0.00373 0.00086 -0.00288 -0.93505 D4 2.42803 -0.00002 -0.00386 0.00083 -0.00304 2.42499 D5 -2.48981 0.00003 0.00465 0.00087 0.00552 -2.48429 D6 -0.39605 0.00005 0.00525 0.00050 0.00575 -0.39030 D7 1.72081 0.00005 0.00547 0.00053 0.00599 1.72680 D8 1.18865 -0.00004 0.00549 -0.00036 0.00513 1.19378 D9 -3.00078 -0.00002 0.00610 -0.00073 0.00537 -2.99541 D10 -0.88392 -0.00002 0.00631 -0.00070 0.00561 -0.87831 D11 -0.59785 -0.00007 0.00205 -0.00006 0.00198 -0.59587 D12 2.90459 -0.00008 0.00210 0.00032 0.00241 2.90700 D13 2.33050 0.00002 0.00213 -0.00007 0.00206 2.33256 D14 -0.45024 0.00001 0.00218 0.00031 0.00248 -0.44776 D15 0.07648 0.00006 0.00173 0.00040 0.00213 0.07861 D16 -2.73165 0.00003 0.00180 0.00017 0.00198 -2.72968 D17 2.86025 0.00005 0.00150 0.00001 0.00151 2.86176 D18 0.05212 0.00002 0.00157 -0.00022 0.00135 0.05347 D19 0.69499 0.00007 -0.00222 -0.00060 -0.00282 0.69217 D20 -2.25951 -0.00004 -0.00317 -0.00053 -0.00370 -2.26320 D21 -2.78697 0.00010 -0.00241 -0.00036 -0.00277 -2.78974 D22 0.54172 -0.00001 -0.00336 -0.00029 -0.00365 0.53807 D23 -2.80228 -0.00009 -0.00061 -0.00022 -0.00083 -2.80311 D24 1.01853 -0.00011 -0.00058 0.00027 -0.00031 1.01822 D25 0.14782 0.00001 0.00036 -0.00028 0.00007 0.14789 D26 -2.31456 -0.00001 0.00039 0.00020 0.00059 -2.31397 D27 -2.84776 -0.00001 -0.00091 -0.00052 -0.00143 -2.84919 D28 -0.69356 0.00001 -0.00074 -0.00055 -0.00129 -0.69485 D29 1.37202 0.00001 -0.00072 -0.00049 -0.00120 1.37082 D30 0.95303 -0.00000 -0.00078 0.00001 -0.00077 0.95226 D31 3.10723 0.00001 -0.00061 -0.00002 -0.00063 3.10660 D32 -1.11038 0.00001 -0.00059 0.00004 -0.00055 -1.11092 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014321 0.001800 NO RMS Displacement 0.004146 0.001200 NO Predicted change in Energy=-9.934378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377117 -0.179969 0.028735 2 6 0 0.015990 0.214929 1.299412 3 6 0 1.324116 0.535043 1.724314 4 6 0 2.474957 -0.086871 1.239637 5 6 0 2.442187 -1.039900 0.202153 6 6 0 1.629611 -0.953773 -0.920723 7 1 0 1.465369 -1.891148 -1.459272 8 6 0 1.718478 0.242671 -1.853121 9 1 0 0.848480 0.333632 -2.515004 10 1 0 1.847600 1.180209 -1.304251 11 1 0 2.597861 0.118699 -2.500952 12 1 0 2.970388 -1.977372 0.394836 13 1 0 3.349011 -0.056924 1.889801 14 1 0 1.421017 1.038034 2.685942 15 1 0 -0.707527 0.091085 2.110816 16 6 0 -1.667176 -0.940640 -0.180477 17 1 0 -1.550220 -1.704123 -0.959196 18 1 0 -1.991477 -1.449316 0.733697 19 1 0 -2.480367 -0.277870 -0.510691 20 1 0 -0.103486 0.445086 -0.801143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387479 0.000000 3 C 2.506077 1.412164 0.000000 4 C 3.099883 2.478139 1.395035 0.000000 5 C 2.952631 2.943638 2.459167 1.409153 0.000000 6 C 2.351000 2.983058 3.050593 2.476547 1.388722 7 H 2.921824 3.761197 4.005194 3.399823 2.106924 8 C 2.848074 3.582973 3.610961 3.200939 2.528418 9 H 2.869928 3.906008 4.270669 4.113342 3.436486 10 H 2.928532 3.326503 3.140459 2.910402 2.748031 11 H 3.916505 4.595442 4.432679 3.748249 2.945058 12 H 3.817130 3.788524 3.284807 2.129117 1.093150 13 H 4.166861 3.395805 2.116131 1.089761 2.153305 14 H 3.431845 2.138707 1.089549 2.113763 3.395556 15 H 2.125489 1.094162 2.115196 3.304364 3.852638 16 C 1.512165 2.521599 3.841054 4.461267 4.128331 17 H 2.162227 3.352176 4.525140 4.863375 4.210610 18 H 2.171261 2.668271 3.989005 4.696942 4.484143 19 H 2.173529 3.122679 4.486665 5.258837 5.031935 20 H 1.074367 2.116501 2.902425 3.331085 3.113236 6 7 8 9 10 6 C 0.000000 7 H 1.093473 0.000000 8 C 1.519454 2.184575 0.000000 9 H 2.193014 2.538655 1.096932 0.000000 10 H 2.179103 3.098930 1.094032 1.783495 0.000000 11 H 2.141221 2.531229 1.099258 1.762591 1.766858 12 H 2.139190 2.389609 3.398409 4.279066 3.757375 13 H 3.414632 4.257789 4.093636 5.080108 3.739880 14 H 4.125389 5.075911 4.617811 5.279566 4.015449 15 H 3.967892 4.625609 4.649868 4.886533 4.401994 16 C 3.378896 3.514487 3.957349 3.660916 4.256115 17 H 3.267389 3.062488 3.908132 3.510946 4.470303 18 H 4.011851 4.117538 4.828894 4.668867 5.079975 19 H 4.185319 4.367071 4.438849 3.933500 4.635410 20 H 2.230410 2.890057 2.113571 1.963665 2.144821 11 12 13 14 15 11 H 0.000000 12 H 3.594145 0.000000 13 H 4.458002 2.463005 0.000000 14 H 5.397593 4.091747 2.355830 0.000000 15 H 5.674042 4.555235 4.065249 2.399621 0.000000 16 C 4.969641 4.786731 5.498102 4.654937 2.689871 17 H 4.786049 4.726940 5.901907 5.443776 3.654843 18 H 5.829550 5.001377 5.638807 4.652235 2.432657 19 H 5.468711 5.780919 6.308155 5.212568 3.186125 20 H 3.208294 4.092355 4.406010 3.851682 2.994944 16 17 18 19 20 16 C 0.000000 17 H 1.096808 0.000000 18 H 1.095280 1.767915 0.000000 19 H 1.099812 1.760831 1.777584 0.000000 20 H 2.179584 2.595596 3.083668 2.501318 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727751 1.8811911 1.2898284 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5415417267 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000295 -0.000184 -0.000307 Rot= 1.000000 -0.000087 -0.000044 0.000008 Ang= -0.01 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) = -311.975525143 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009685238 0.003853920 0.004552949 2 6 0.000065022 -0.000063117 0.000027389 3 6 -0.000029329 0.000050861 0.000034558 4 6 -0.000022548 -0.000055649 -0.000037284 5 6 0.000015086 0.000058435 -0.000002467 6 6 0.009600372 -0.003748213 -0.004559669 7 1 0.000027239 0.000000441 -0.000009661 8 6 0.000016673 -0.000003861 0.000016896 9 1 0.000002419 -0.000004360 0.000001703 10 1 -0.000000953 -0.000000100 -0.000001441 11 1 -0.000003352 0.000001662 -0.000000529 12 1 0.000002456 0.000006334 -0.000001921 13 1 0.000003977 -0.000009905 0.000000329 14 1 0.000004264 -0.000000307 -0.000000002 15 1 -0.000007427 -0.000001861 -0.000013048 16 6 -0.000008000 -0.000017621 -0.000007050 17 1 -0.000000664 -0.000004821 0.000006848 18 1 -0.000008724 -0.000006897 0.000006109 19 1 0.000010098 -0.000003805 0.000003645 20 1 0.000018630 -0.000051135 -0.000017354 ------------------------------------------------------------------- Cartesian Forces: Max 0.009685238 RMS 0.002067288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011005427 RMS 0.001232413 Search for a local minimum. Step number 9 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.48D-06 DEPred=-9.93D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.4211D+00 5.3091D-02 Trust test= 1.49D+00 RLast= 1.77D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00500 0.00592 0.01118 0.01729 Eigenvalues --- 0.02129 0.02379 0.02638 0.02849 0.03235 Eigenvalues --- 0.03689 0.06684 0.06771 0.07043 0.07218 Eigenvalues --- 0.08693 0.12089 0.12741 0.13872 0.14507 Eigenvalues --- 0.14662 0.15073 0.15347 0.15582 0.16047 Eigenvalues --- 0.16309 0.16489 0.16947 0.19576 0.19738 Eigenvalues --- 0.21605 0.22485 0.25292 0.29034 0.30182 Eigenvalues --- 0.33048 0.33319 0.33964 0.34060 0.34146 Eigenvalues --- 0.34336 0.34345 0.34566 0.34959 0.35014 Eigenvalues --- 0.35060 0.35086 0.38291 0.40187 0.43832 Eigenvalues --- 0.44855 0.51955 0.649221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.58751324D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.56851 -0.66536 -0.13578 0.32698 0.03354 RFO-DIIS coefs: -0.13455 0.00667 0.00000 Iteration 1 RMS(Cart)= 0.00172231 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62195 -0.00005 -0.00009 0.00007 -0.00002 2.62193 R2 4.44275 0.01101 0.00000 0.00000 -0.00000 4.44275 R3 2.85758 0.00002 0.00014 -0.00003 0.00011 2.85769 R4 2.03026 -0.00001 -0.00009 -0.00003 -0.00012 2.03014 R5 2.66860 0.00015 -0.00003 0.00003 0.00000 2.66861 R6 2.06767 -0.00000 0.00001 -0.00002 -0.00001 2.06766 R7 2.63623 0.00032 -0.00008 0.00006 -0.00002 2.63621 R8 2.05895 0.00000 -0.00002 0.00001 -0.00001 2.05894 R9 2.66291 0.00012 -0.00013 0.00002 -0.00012 2.66279 R10 2.05935 0.00000 0.00000 0.00001 0.00001 2.05936 R11 2.62430 -0.00007 -0.00000 -0.00008 -0.00008 2.62422 R12 2.06575 -0.00000 0.00002 -0.00003 -0.00001 2.06575 R13 2.06636 0.00000 0.00001 -0.00000 0.00001 2.06637 R14 2.87135 -0.00002 -0.00004 0.00003 -0.00001 2.87135 R15 2.07290 -0.00000 -0.00002 0.00002 -0.00000 2.07290 R16 2.06742 -0.00000 -0.00001 0.00000 -0.00001 2.06741 R17 2.07730 -0.00000 0.00002 -0.00003 -0.00001 2.07728 R18 2.07267 -0.00000 -0.00001 0.00002 0.00001 2.07267 R19 2.06978 0.00001 0.00000 0.00003 0.00003 2.06981 R20 2.07834 -0.00001 -0.00000 -0.00005 -0.00005 2.07829 A1 2.10783 -0.00003 -0.00025 0.00007 -0.00018 2.10765 A2 2.05971 0.00005 0.00079 -0.00001 0.00079 2.06049 A3 1.98567 -0.00000 0.00001 0.00000 0.00001 1.98568 A4 2.21746 0.00051 0.00045 -0.00006 0.00038 2.21784 A5 2.04832 -0.00025 -0.00042 0.00008 -0.00034 2.04798 A6 1.99881 -0.00023 0.00002 0.00000 0.00002 1.99883 A7 2.16347 0.00088 -0.00022 -0.00003 -0.00026 2.16322 A8 2.04047 -0.00042 -0.00010 0.00016 0.00007 2.04054 A9 2.02537 -0.00043 0.00027 -0.00014 0.00013 2.02550 A10 2.13899 0.00096 0.00001 0.00006 0.00007 2.13906 A11 2.02877 -0.00048 0.00003 0.00001 0.00004 2.02881 A12 2.06745 -0.00045 0.00006 -0.00010 -0.00003 2.06742 A13 2.17362 0.00045 0.00009 -0.00000 0.00009 2.17370 A14 2.02527 -0.00022 -0.00010 0.00004 -0.00005 2.02522 A15 2.06967 -0.00020 0.00002 -0.00006 -0.00004 2.06963 A16 2.01856 0.00000 -0.00018 0.00007 -0.00011 2.01845 A17 2.10689 -0.00002 -0.00008 -0.00011 -0.00020 2.10669 A18 1.96229 0.00001 0.00004 -0.00008 -0.00004 1.96225 A19 1.97053 -0.00001 0.00001 -0.00001 0.00000 1.97054 A20 1.95393 0.00000 0.00002 0.00001 0.00003 1.95396 A21 1.89613 0.00000 -0.00008 0.00006 -0.00002 1.89611 A22 1.90209 0.00000 0.00004 -0.00003 0.00001 1.90210 A23 1.86317 -0.00000 -0.00006 0.00001 -0.00005 1.86312 A24 1.87328 -0.00000 0.00007 -0.00004 0.00002 1.87331 A25 1.93630 0.00000 0.00004 -0.00006 -0.00002 1.93628 A26 1.95061 0.00001 0.00001 -0.00002 -0.00001 1.95060 A27 1.94893 -0.00001 -0.00009 0.00011 0.00002 1.94896 A28 1.87641 -0.00001 -0.00006 -0.00004 -0.00010 1.87631 A29 1.85996 0.00000 0.00002 0.00000 0.00002 1.85999 A30 1.88762 -0.00000 0.00008 0.00001 0.00009 1.88771 D1 2.76494 0.00004 -0.00062 0.00019 -0.00044 2.76451 D2 -0.15820 -0.00005 -0.00088 0.00006 -0.00082 -0.15902 D3 -0.93505 0.00006 0.00050 0.00030 0.00080 -0.93425 D4 2.42499 -0.00002 0.00025 0.00018 0.00042 2.42541 D5 -2.48429 0.00002 0.00469 0.00010 0.00479 -2.47951 D6 -0.39030 0.00002 0.00464 -0.00001 0.00463 -0.38567 D7 1.72680 0.00002 0.00469 0.00006 0.00475 1.73156 D8 1.19378 -0.00001 0.00337 -0.00001 0.00336 1.19714 D9 -2.99541 -0.00001 0.00332 -0.00011 0.00321 -2.99220 D10 -0.87831 -0.00002 0.00337 -0.00004 0.00333 -0.87498 D11 -0.59587 -0.00011 -0.00010 -0.00012 -0.00022 -0.59609 D12 2.90700 -0.00008 -0.00000 -0.00006 -0.00007 2.90693 D13 2.33256 -0.00003 0.00010 0.00001 0.00011 2.33267 D14 -0.44776 0.00000 0.00019 0.00007 0.00026 -0.44750 D15 0.07861 0.00006 0.00042 0.00005 0.00047 0.07908 D16 -2.72968 0.00005 0.00004 0.00018 0.00022 -2.72945 D17 2.86176 0.00003 0.00026 0.00004 0.00031 2.86206 D18 0.05347 0.00002 -0.00012 0.00018 0.00006 0.05353 D19 0.69217 0.00015 -0.00036 -0.00009 -0.00045 0.69171 D20 -2.26320 0.00003 -0.00043 0.00001 -0.00043 -2.26363 D21 -2.78974 0.00016 0.00003 -0.00021 -0.00019 -2.78993 D22 0.53807 0.00004 -0.00004 -0.00012 -0.00016 0.53792 D23 -2.80311 -0.00008 -0.00035 -0.00022 -0.00057 -2.80367 D24 1.01822 -0.00006 -0.00002 -0.00000 -0.00003 1.01820 D25 0.14789 0.00004 -0.00029 -0.00031 -0.00059 0.14730 D26 -2.31397 0.00006 0.00004 -0.00009 -0.00005 -2.31402 D27 -2.84919 -0.00001 -0.00035 -0.00014 -0.00050 -2.84968 D28 -0.69485 -0.00001 -0.00028 -0.00018 -0.00046 -0.69531 D29 1.37082 -0.00001 -0.00024 -0.00019 -0.00042 1.37039 D30 0.95226 0.00001 0.00004 0.00001 0.00005 0.95231 D31 3.10660 0.00001 0.00011 -0.00003 0.00009 3.10668 D32 -1.11092 0.00001 0.00015 -0.00003 0.00012 -1.11080 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006946 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-8.521045D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377285 -0.179812 0.028592 2 6 0 0.016226 0.214888 1.299191 3 6 0 1.324332 0.534866 1.724263 4 6 0 2.474957 -0.087403 1.239560 5 6 0 2.442015 -1.040003 0.201772 6 6 0 1.629421 -0.953497 -0.921009 7 1 0 1.465627 -1.890656 -1.460080 8 6 0 1.718497 0.243361 -1.852850 9 1 0 0.848779 0.334461 -2.515080 10 1 0 1.847252 1.180692 -1.303552 11 1 0 2.598145 0.119764 -2.500381 12 1 0 2.970141 -1.977583 0.394123 13 1 0 3.349011 -0.057919 1.889755 14 1 0 1.421241 1.037746 2.685939 15 1 0 -0.707457 0.091257 2.110472 16 6 0 -1.667331 -0.940785 -0.180027 17 1 0 -1.549240 -1.707373 -0.955521 18 1 0 -1.993459 -1.445849 0.735518 19 1 0 -2.479627 -0.279005 -0.514318 20 1 0 -0.103549 0.444332 -0.801855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387466 0.000000 3 C 2.506305 1.412166 0.000000 4 C 3.100043 2.477961 1.395025 0.000000 5 C 2.952690 2.943388 2.459147 1.409090 0.000000 6 C 2.351000 2.982752 3.050535 2.476511 1.388679 7 H 2.922235 3.761337 4.005391 3.399783 2.106821 8 C 2.848017 3.582443 3.610551 3.200724 2.528235 9 H 2.870188 3.905906 4.270637 4.113362 3.436399 10 H 2.928164 3.325613 3.139777 2.910240 2.747951 11 H 3.916457 4.594790 4.431989 3.747699 2.944668 12 H 3.817179 3.788362 3.284868 2.129025 1.093147 13 H 4.167021 3.395679 2.116153 1.089767 2.153234 14 H 3.432002 2.138745 1.089542 2.113834 3.395602 15 H 2.125257 1.094157 2.115210 3.304265 3.852540 16 C 1.512223 2.521513 3.841082 4.461170 4.128237 17 H 2.162267 3.351044 4.523969 4.861774 4.208899 18 H 2.171316 2.667322 3.988557 4.697465 4.485870 19 H 2.173575 3.124424 4.488177 5.259344 5.031348 20 H 1.074304 2.116928 2.903156 3.331488 3.112944 6 7 8 9 10 6 C 0.000000 7 H 1.093478 0.000000 8 C 1.519451 2.184546 0.000000 9 H 2.193011 2.538636 1.096931 0.000000 10 H 2.179117 3.098923 1.094027 1.783495 0.000000 11 H 2.141199 2.531129 1.099251 1.762553 1.766864 12 H 2.139124 2.389390 3.398248 4.278923 3.757350 13 H 3.414592 4.257634 4.093462 5.080126 3.739872 14 H 4.125344 5.076119 4.617360 5.279481 4.014718 15 H 3.967668 4.625918 4.649334 4.886384 4.401019 16 C 3.379022 3.515141 3.957824 3.661904 4.256203 17 H 3.267018 3.062286 3.910073 3.514514 4.471935 18 H 4.013945 4.121138 4.830290 4.670569 5.080117 19 H 4.183851 4.365423 4.437204 3.931625 4.634165 20 H 2.229643 2.889247 2.113015 1.963197 2.144656 11 12 13 14 15 11 H 0.000000 12 H 3.593800 0.000000 13 H 4.457427 2.462837 0.000000 14 H 5.396824 4.091909 2.355990 0.000000 15 H 5.673428 4.555292 4.065206 2.399658 0.000000 16 C 4.970221 4.786517 5.497920 4.654849 2.689397 17 H 4.788092 4.724336 5.899928 5.442395 3.652942 18 H 5.831382 5.003660 5.639201 4.651082 2.430432 19 H 5.466922 5.780173 6.308840 5.214619 3.188605 20 H 3.207723 4.091895 4.406494 3.852510 2.995166 16 17 18 19 20 16 C 0.000000 17 H 1.096811 0.000000 18 H 1.095295 1.767862 0.000000 19 H 1.099786 1.760828 1.777632 0.000000 20 H 2.179595 2.596819 3.083514 2.500328 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4730112 1.8810546 1.2899295 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5473011284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.63D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000036 0.000073 0.000079 Rot= 1.000000 -0.000055 -0.000026 0.000009 Ang= -0.01 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) = -311.975525313 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009714905 0.003748559 0.004604084 2 6 -0.000000261 -0.000006770 -0.000008645 3 6 -0.000011569 0.000006267 0.000004079 4 6 -0.000005973 0.000002470 0.000002968 5 6 0.000019071 -0.000001186 0.000006460 6 6 0.009681403 -0.003745502 -0.004600049 7 1 0.000000584 0.000003164 -0.000003579 8 6 0.000013953 -0.000001413 -0.000000532 9 1 -0.000002122 -0.000000609 0.000000644 10 1 0.000000261 0.000001422 -0.000001426 11 1 -0.000000322 0.000003423 -0.000001387 12 1 0.000001409 0.000000959 -0.000000327 13 1 0.000003716 -0.000003103 -0.000004010 14 1 0.000003950 -0.000002642 0.000000848 15 1 -0.000000071 0.000000584 -0.000003287 16 6 0.000006685 0.000008771 -0.000000224 17 1 -0.000001169 -0.000003993 0.000000142 18 1 -0.000002713 -0.000003858 0.000001258 19 1 -0.000000065 -0.000003474 0.000002243 20 1 0.000008139 -0.000003069 0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.009714905 RMS 0.002075848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011062085 RMS 0.001238658 Search for a local minimum. Step number 10 out of a maximum of 92 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.70D-07 DEPred=-8.52D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.02D-02 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00490 0.00598 0.01122 0.01757 Eigenvalues --- 0.02077 0.02381 0.02391 0.02668 0.02960 Eigenvalues --- 0.03588 0.06673 0.06752 0.07060 0.07218 Eigenvalues --- 0.08729 0.12176 0.12820 0.13573 0.14117 Eigenvalues --- 0.14561 0.14951 0.15399 0.15595 0.16043 Eigenvalues --- 0.16311 0.16384 0.16876 0.19214 0.19980 Eigenvalues --- 0.21310 0.22258 0.24601 0.29069 0.29847 Eigenvalues --- 0.33111 0.33327 0.33918 0.34052 0.34106 Eigenvalues --- 0.34323 0.34341 0.34522 0.34993 0.35007 Eigenvalues --- 0.35058 0.35081 0.38193 0.40469 0.44097 Eigenvalues --- 0.45079 0.52209 0.641431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.31544190D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.05177 -0.00868 -0.07099 0.05011 -0.04330 RFO-DIIS coefs: 0.02110 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009955 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62193 -0.00008 0.00002 -0.00003 -0.00001 2.62192 R2 4.44275 0.01106 0.00000 0.00000 -0.00000 4.44275 R3 2.85769 -0.00000 0.00001 -0.00002 -0.00001 2.85768 R4 2.03014 -0.00000 -0.00000 0.00001 0.00000 2.03014 R5 2.66861 0.00018 -0.00004 0.00001 -0.00003 2.66857 R6 2.06766 -0.00000 0.00000 -0.00001 -0.00001 2.06765 R7 2.63621 0.00031 0.00003 0.00001 0.00004 2.63625 R8 2.05894 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R9 2.66279 0.00016 -0.00006 0.00003 -0.00003 2.66276 R10 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R11 2.62422 -0.00004 0.00004 0.00005 0.00009 2.62432 R12 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R13 2.06637 -0.00000 0.00000 -0.00000 -0.00000 2.06637 R14 2.87135 0.00000 0.00001 0.00001 0.00001 2.87136 R15 2.07290 0.00000 -0.00000 0.00001 0.00001 2.07290 R16 2.06741 0.00000 -0.00000 0.00000 0.00000 2.06741 R17 2.07728 0.00000 -0.00000 0.00000 -0.00000 2.07728 R18 2.07267 0.00000 -0.00000 0.00001 0.00001 2.07268 R19 2.06981 0.00000 -0.00000 0.00001 0.00001 2.06982 R20 2.07829 -0.00000 -0.00000 -0.00000 -0.00001 2.07829 A1 2.10765 -0.00000 -0.00000 -0.00002 -0.00002 2.10763 A2 2.06049 -0.00000 0.00006 -0.00003 0.00003 2.06052 A3 1.98568 0.00001 -0.00001 0.00006 0.00005 1.98572 A4 2.21784 0.00050 0.00003 -0.00000 0.00003 2.21787 A5 2.04798 -0.00024 -0.00003 -0.00001 -0.00004 2.04794 A6 1.99883 -0.00025 0.00002 0.00001 0.00002 1.99886 A7 2.16322 0.00093 -0.00002 0.00002 0.00000 2.16322 A8 2.04054 -0.00045 -0.00001 0.00002 0.00001 2.04055 A9 2.02550 -0.00046 0.00002 -0.00004 -0.00002 2.02548 A10 2.13906 0.00093 0.00004 0.00001 0.00005 2.13911 A11 2.02881 -0.00047 -0.00002 0.00004 0.00001 2.02882 A12 2.06742 -0.00043 -0.00002 -0.00003 -0.00005 2.06738 A13 2.17370 0.00041 0.00005 -0.00006 -0.00001 2.17370 A14 2.02522 -0.00020 -0.00004 0.00003 -0.00001 2.02521 A15 2.06963 -0.00018 -0.00002 0.00003 0.00001 2.06964 A16 2.01845 0.00001 -0.00004 0.00005 0.00001 2.01846 A17 2.10669 -0.00001 -0.00003 -0.00004 -0.00006 2.10663 A18 1.96225 -0.00000 -0.00002 -0.00002 -0.00003 1.96222 A19 1.97054 -0.00000 0.00000 -0.00002 -0.00002 1.97051 A20 1.95396 0.00000 -0.00001 0.00002 0.00001 1.95397 A21 1.89611 0.00000 -0.00000 0.00003 0.00003 1.89614 A22 1.90210 -0.00000 0.00001 -0.00002 -0.00001 1.90209 A23 1.86312 -0.00000 -0.00001 0.00000 -0.00000 1.86312 A24 1.87331 -0.00000 0.00000 -0.00001 -0.00001 1.87330 A25 1.93628 0.00000 -0.00001 0.00002 0.00001 1.93629 A26 1.95060 0.00000 0.00001 -0.00001 0.00000 1.95060 A27 1.94896 0.00000 -0.00002 0.00004 0.00002 1.94897 A28 1.87631 -0.00000 0.00002 -0.00004 -0.00002 1.87628 A29 1.85999 -0.00000 0.00000 0.00000 0.00001 1.85999 A30 1.88771 -0.00000 0.00000 -0.00002 -0.00001 1.88769 D1 2.76451 0.00004 -0.00003 -0.00006 -0.00009 2.76442 D2 -0.15902 -0.00004 -0.00013 -0.00003 -0.00016 -0.15918 D3 -0.93425 0.00004 0.00006 -0.00003 0.00003 -0.93421 D4 2.42541 -0.00003 -0.00004 0.00000 -0.00004 2.42537 D5 -2.47951 0.00000 0.00011 0.00004 0.00015 -2.47936 D6 -0.38567 0.00000 0.00013 -0.00000 0.00012 -0.38555 D7 1.73156 0.00000 0.00012 -0.00000 0.00012 1.73168 D8 1.19714 -0.00000 -0.00000 0.00003 0.00003 1.19717 D9 -2.99220 -0.00000 0.00002 -0.00001 0.00001 -2.99220 D10 -0.87498 -0.00000 0.00001 -0.00001 0.00001 -0.87497 D11 -0.59609 -0.00010 -0.00000 0.00008 0.00008 -0.59601 D12 2.90693 -0.00007 0.00002 0.00008 0.00010 2.90703 D13 2.33267 -0.00003 0.00009 0.00005 0.00015 2.33281 D14 -0.44750 0.00000 0.00011 0.00006 0.00017 -0.44733 D15 0.07908 0.00007 0.00003 -0.00005 -0.00002 0.07906 D16 -2.72945 0.00007 0.00004 -0.00011 -0.00006 -2.72951 D17 2.86206 0.00004 0.00001 -0.00004 -0.00003 2.86203 D18 0.05353 0.00003 0.00002 -0.00009 -0.00007 0.05346 D19 0.69171 0.00017 -0.00018 0.00004 -0.00014 0.69157 D20 -2.26363 0.00005 -0.00015 -0.00001 -0.00016 -2.26379 D21 -2.78993 0.00018 -0.00020 0.00011 -0.00009 -2.79002 D22 0.53792 0.00005 -0.00017 0.00006 -0.00011 0.53781 D23 -2.80367 -0.00006 0.00005 0.00003 0.00008 -2.80359 D24 1.01820 -0.00005 0.00019 0.00004 0.00023 1.01843 D25 0.14730 0.00006 0.00002 0.00008 0.00010 0.14739 D26 -2.31402 0.00007 0.00015 0.00009 0.00024 -2.31377 D27 -2.84968 -0.00000 -0.00003 0.00004 0.00001 -2.84967 D28 -0.69531 -0.00000 -0.00003 0.00002 -0.00001 -0.69532 D29 1.37039 -0.00000 -0.00003 0.00004 0.00001 1.37040 D30 0.95231 0.00000 0.00011 0.00003 0.00014 0.95245 D31 3.10668 0.00000 0.00012 0.00001 0.00012 3.10680 D32 -1.11080 0.00000 0.00011 0.00002 0.00014 -1.11067 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.872015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3875 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.351 -DE/DX = 0.0111 ! ! R3 R(1,16) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4122 -DE/DX = 0.0002 ! ! R6 R(2,15) 1.0942 -DE/DX = 0.0 ! ! R7 R(3,4) 1.395 -DE/DX = 0.0003 ! ! R8 R(3,14) 1.0895 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4091 -DE/DX = 0.0002 ! ! R10 R(4,13) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3887 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5195 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0969 -DE/DX = 0.0 ! ! R16 R(8,10) 1.094 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0993 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0968 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0953 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.7596 -DE/DX = 0.0 ! ! A2 A(2,1,20) 118.0576 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.771 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.0729 -DE/DX = 0.0005 ! ! A5 A(1,2,15) 117.3408 -DE/DX = -0.0002 ! ! A6 A(3,2,15) 114.5247 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.9432 -DE/DX = 0.0009 ! ! A8 A(2,3,14) 116.9141 -DE/DX = -0.0004 ! ! A9 A(4,3,14) 116.0525 -DE/DX = -0.0005 ! ! A10 A(3,4,5) 122.5591 -DE/DX = 0.0009 ! ! A11 A(3,4,13) 116.2424 -DE/DX = -0.0005 ! ! A12 A(5,4,13) 118.4545 -DE/DX = -0.0004 ! ! A13 A(4,5,6) 124.5441 -DE/DX = 0.0004 ! ! A14 A(4,5,12) 116.0364 -DE/DX = -0.0002 ! ! A15 A(6,5,12) 118.581 -DE/DX = -0.0002 ! ! A16 A(5,6,7) 115.6489 -DE/DX = 0.0 ! ! A17 A(5,6,8) 120.7046 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.4286 -DE/DX = 0.0 ! ! A19 A(6,8,9) 112.9034 -DE/DX = 0.0 ! ! A20 A(6,8,10) 111.9534 -DE/DX = 0.0 ! ! A21 A(6,8,11) 108.6391 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.9821 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.7491 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.3326 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.9407 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.761 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.6669 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.5044 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.5694 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.1576 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 158.3945 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -9.1111 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -53.5284 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 138.966 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -142.0654 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -22.0972 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 99.2108 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 68.5911 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -171.4407 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -50.1327 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.1534 -DE/DX = -0.0001 ! ! D12 D(1,2,3,14) 166.5549 -DE/DX = -0.0001 ! ! D13 D(15,2,3,4) 133.6519 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -25.6397 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 4.531 -DE/DX = 0.0001 ! ! D16 D(2,3,4,13) -156.3861 -DE/DX = 0.0001 ! ! D17 D(14,3,4,5) 163.9842 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 3.0672 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 39.6322 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -129.6964 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -159.8511 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 30.8203 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -160.6387 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 58.3384 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 8.4394 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -132.5835 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) -163.2748 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -39.8382 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 78.5177 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 54.5632 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 177.9998 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -63.6442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02252179 RMS(Int)= 0.00172575 Iteration 2 RMS(Cart)= 0.00010568 RMS(Int)= 0.00172474 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00172474 Iteration 1 RMS(Cart)= 0.00061564 RMS(Int)= 0.00004711 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00004773 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398752 -0.177294 0.034112 2 6 0 0.006438 0.211379 1.302566 3 6 0 1.317448 0.528675 1.723421 4 6 0 2.472776 -0.086929 1.237329 5 6 0 2.456816 -1.037057 0.195938 6 6 0 1.654516 -0.958685 -0.934557 7 1 0 1.506468 -1.897164 -1.475881 8 6 0 1.739637 0.239806 -1.864679 9 1 0 0.875527 0.321864 -2.535383 10 1 0 1.852669 1.178075 -1.313524 11 1 0 2.626919 0.126388 -2.503600 12 1 0 2.993220 -1.969345 0.391083 13 1 0 3.343498 -0.053644 1.891799 14 1 0 1.414884 1.027253 2.687280 15 1 0 -0.712102 0.085426 2.118048 16 6 0 -1.692040 -0.934932 -0.166364 17 1 0 -1.582154 -1.698688 -0.945853 18 1 0 -2.011258 -1.442991 0.749963 19 1 0 -2.505893 -0.270276 -0.491013 20 1 0 -0.130922 0.449626 -0.796170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387162 0.000000 3 C 2.509482 1.412992 0.000000 4 C 3.114734 2.485170 1.396436 0.000000 5 C 2.986578 2.964384 2.466349 1.409785 0.000000 6 C 2.401000 3.014951 3.064425 2.479233 1.388469 7 H 2.977901 3.796816 4.019447 3.401796 2.106639 8 C 2.889997 3.610571 3.624382 3.204169 2.528016 9 H 2.911228 3.936670 4.286662 4.117241 3.436169 10 H 2.953311 3.344697 3.151383 2.914038 2.747777 11 H 3.960667 4.621801 4.443451 3.750176 2.944494 12 H 3.852836 3.808836 3.289900 2.128494 1.093148 13 H 4.179799 3.399030 2.114787 1.089768 2.151569 14 H 3.432129 2.137009 1.089541 2.112557 3.399086 15 H 2.123675 1.094154 2.114538 3.308900 3.872533 16 C 1.512217 2.521231 3.843234 4.476065 4.165897 17 H 2.162270 3.350726 4.527015 4.879192 4.249085 18 H 2.171315 2.667097 3.989408 4.709883 4.520555 19 H 2.173579 3.124215 4.489986 5.273322 5.068366 20 H 1.074304 2.116677 2.907295 3.346977 3.144979 6 7 8 9 10 6 C 0.000000 7 H 1.093478 0.000000 8 C 1.519458 2.184530 0.000000 9 H 2.193006 2.538644 1.096934 0.000000 10 H 2.179134 3.098921 1.094028 1.783492 0.000000 11 H 2.141226 2.531082 1.099251 1.762553 1.766859 12 H 2.137962 2.387718 3.397099 4.277670 3.756700 13 H 3.414681 4.256115 4.095071 5.082502 3.743501 14 H 4.137521 5.088469 4.630968 5.297612 4.027510 15 H 4.001180 4.665731 4.679419 4.922488 4.421268 16 C 3.433675 3.587643 4.005083 3.712706 4.283193 17 H 3.320206 3.140049 3.954276 3.556604 4.495438 18 H 4.063258 4.187488 4.872102 4.716115 5.104694 19 H 4.240241 4.440244 4.491287 3.995507 4.665973 20 H 2.278219 2.941170 2.164423 2.013486 2.175529 11 12 13 14 15 11 H 0.000000 12 H 3.592417 0.000000 13 H 4.457065 2.458608 0.000000 14 H 5.406092 4.091854 2.349613 0.000000 15 H 5.701786 4.575358 4.064285 2.394813 0.000000 16 C 5.024189 4.830364 5.510839 4.652572 2.686996 17 H 4.844974 4.774380 5.917811 5.441751 3.650691 18 H 5.878887 5.044863 5.648671 4.646908 2.428070 19 H 5.527531 5.822815 6.319817 5.211297 3.186128 20 H 3.259676 4.125682 4.421544 3.854555 2.993840 16 17 18 19 20 16 C 0.000000 17 H 1.096814 0.000000 18 H 1.095299 1.767853 0.000000 19 H 1.099782 1.760833 1.777624 0.000000 20 H 2.179621 2.596870 3.083536 2.500373 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4632003 1.8533866 1.2726853 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.3013828585 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000511 -0.000742 -0.001977 Rot= 1.000000 -0.000041 0.000052 0.000086 Ang= -0.01 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) = -311.976446314 A.U. after 11 cycles NFock= 11 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010265069 0.004993365 0.006658834 2 6 -0.000437397 -0.001640644 -0.002187884 3 6 0.002792592 -0.000618012 -0.000478570 4 6 -0.001709434 0.001805103 0.001647988 5 6 -0.002803704 -0.000444016 -0.001363805 6 6 0.012178570 -0.003221245 -0.004266631 7 1 -0.000074367 -0.000019631 0.000076757 8 6 -0.002446492 0.000373243 0.001167326 9 1 -0.000170481 0.000155698 0.000163189 10 1 -0.000013108 0.000054306 -0.000066385 11 1 -0.000075926 -0.000226894 0.000068359 12 1 -0.000407246 -0.000272901 0.000336408 13 1 0.000162339 0.000247714 -0.000087739 14 1 0.000087498 0.000193152 -0.000030103 15 1 0.000149316 -0.000573370 0.000192900 16 6 0.000249837 0.000205180 0.000088720 17 1 0.000059462 0.000005024 -0.000022547 18 1 0.000024332 0.000041183 0.000009118 19 1 -0.000050284 0.000015970 -0.000107412 20 1 0.002749564 -0.001073222 -0.001798523 ------------------------------------------------------------------- Cartesian Forces: Max 0.012178570 RMS 0.002604638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007982248 RMS 0.001249342 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00075 0.00490 0.00597 0.01122 0.01757 Eigenvalues --- 0.02076 0.02380 0.02390 0.02667 0.02959 Eigenvalues --- 0.03587 0.06673 0.06752 0.07060 0.07218 Eigenvalues --- 0.08730 0.12177 0.12820 0.13576 0.14121 Eigenvalues --- 0.14563 0.14954 0.15400 0.15595 0.16043 Eigenvalues --- 0.16311 0.16384 0.16877 0.19214 0.19981 Eigenvalues --- 0.21312 0.22259 0.24602 0.29070 0.29846 Eigenvalues --- 0.33111 0.33327 0.33918 0.34052 0.34106 Eigenvalues --- 0.34323 0.34341 0.34522 0.34993 0.35007 Eigenvalues --- 0.35058 0.35081 0.38193 0.40468 0.44098 Eigenvalues --- 0.45079 0.52204 0.641421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35804798D-03 EMin= 7.47260846D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06516763 RMS(Int)= 0.00250310 Iteration 2 RMS(Cart)= 0.00301971 RMS(Int)= 0.00021102 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00021098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021098 Iteration 1 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62136 -0.00180 0.00000 -0.03146 -0.03142 2.58994 R2 4.53723 0.00798 0.00000 0.00000 0.00000 4.53723 R3 2.85768 -0.00037 0.00000 -0.00233 -0.00233 2.85535 R4 2.03014 0.00145 0.00000 -0.00440 -0.00440 2.02575 R5 2.67017 0.00090 0.00000 0.02527 0.02517 2.69533 R6 2.06765 0.00011 0.00000 -0.00023 -0.00023 2.06743 R7 2.63888 -0.00258 0.00000 -0.02828 -0.02845 2.61043 R8 2.05893 0.00007 0.00000 0.00041 0.00041 2.05935 R9 2.66411 0.00118 0.00000 0.02595 0.02586 2.68997 R10 2.05936 0.00008 0.00000 0.00021 0.00021 2.05957 R11 2.62383 -0.00180 0.00000 -0.03056 -0.03054 2.59329 R12 2.06575 0.00009 0.00000 0.00005 0.00005 2.06580 R13 2.06637 -0.00001 0.00000 -0.00053 -0.00053 2.06585 R14 2.87136 -0.00069 0.00000 -0.00198 -0.00198 2.86938 R15 2.07290 0.00005 0.00000 0.00002 0.00002 2.07292 R16 2.06741 0.00001 0.00000 -0.00024 -0.00024 2.06717 R17 2.07728 -0.00008 0.00000 -0.00059 -0.00059 2.07670 R18 2.07268 0.00002 0.00000 0.00093 0.00093 2.07361 R19 2.06982 -0.00002 0.00000 0.00055 0.00055 2.07037 R20 2.07829 0.00008 0.00000 -0.00098 -0.00098 2.07730 A1 2.10763 0.00007 0.00000 0.01400 0.01326 2.12089 A2 2.06052 0.00032 0.00000 0.01508 0.01435 2.07487 A3 1.98572 0.00019 0.00000 0.00438 0.00354 1.98926 A4 2.22219 0.00014 0.00000 -0.00034 -0.00066 2.22153 A5 2.04592 -0.00017 0.00000 0.00450 0.00458 2.05050 A6 1.99673 0.00010 0.00000 -0.00713 -0.00704 1.98970 A7 2.17118 0.00113 0.00000 -0.01202 -0.01253 2.15865 A8 2.03669 -0.00037 0.00000 0.00345 0.00370 2.04039 A9 2.02159 -0.00042 0.00000 0.00963 0.00988 2.03147 A10 2.14703 0.00108 0.00000 -0.01978 -0.02028 2.12675 A11 2.02476 -0.00025 0.00000 0.01286 0.01313 2.03788 A12 2.06378 -0.00055 0.00000 0.00831 0.00854 2.07232 A13 2.17723 0.00051 0.00000 -0.00572 -0.00602 2.17121 A14 2.02345 -0.00008 0.00000 -0.00360 -0.00358 2.01987 A15 2.06806 -0.00040 0.00000 0.00535 0.00534 2.07341 A16 2.01846 -0.00114 0.00000 0.00638 0.00588 2.02434 A17 2.10663 0.00245 0.00000 0.01956 0.01912 2.12575 A18 1.96222 -0.00002 0.00000 0.00513 0.00464 1.96686 A19 1.97051 -0.00000 0.00000 0.00525 0.00525 1.97576 A20 1.95397 0.00015 0.00000 0.00280 0.00279 1.95676 A21 1.89614 -0.00029 0.00000 -0.00641 -0.00641 1.88973 A22 1.90209 -0.00013 0.00000 0.00044 0.00042 1.90251 A23 1.86312 0.00017 0.00000 -0.00307 -0.00306 1.86006 A24 1.87330 0.00011 0.00000 0.00043 0.00044 1.87373 A25 1.93629 -0.00010 0.00000 0.00044 0.00043 1.93672 A26 1.95060 -0.00003 0.00000 -0.00089 -0.00089 1.94971 A27 1.94897 0.00006 0.00000 0.00269 0.00269 1.95166 A28 1.87628 0.00006 0.00000 -0.00242 -0.00243 1.87386 A29 1.85999 -0.00001 0.00000 -0.00158 -0.00158 1.85842 A30 1.88769 0.00003 0.00000 0.00158 0.00158 1.88928 D1 2.76475 0.00106 0.00000 0.04811 0.04789 2.81263 D2 -0.15952 0.00063 0.00000 0.06634 0.06621 -0.09330 D3 -0.93388 0.00225 0.00000 0.11548 0.11561 -0.81827 D4 2.42504 0.00182 0.00000 0.13372 0.13394 2.55898 D5 -2.47936 0.00062 0.00000 0.10525 0.10524 -2.37412 D6 -0.38555 0.00060 0.00000 0.10187 0.10186 -0.28369 D7 1.73168 0.00066 0.00000 0.10519 0.10518 1.83685 D8 1.19717 -0.00056 0.00000 0.03753 0.03754 1.23471 D9 -2.99220 -0.00058 0.00000 0.03415 0.03416 -2.95804 D10 -0.87497 -0.00052 0.00000 0.03746 0.03748 -0.83750 D11 -0.59694 0.00078 0.00000 -0.05110 -0.05106 -0.64801 D12 2.90638 -0.00019 0.00000 -0.05675 -0.05673 2.84965 D13 2.33251 0.00117 0.00000 -0.06770 -0.06765 2.26486 D14 -0.44735 0.00020 0.00000 -0.07334 -0.07332 -0.52067 D15 0.07962 -0.00031 0.00000 0.01268 0.01263 0.09226 D16 -2.72897 -0.00115 0.00000 0.00594 0.00590 -2.72307 D17 2.86229 0.00066 0.00000 0.01717 0.01716 2.87944 D18 0.05369 -0.00018 0.00000 0.01044 0.01043 0.06412 D19 0.69300 -0.00114 0.00000 0.06872 0.06866 0.76165 D20 -2.26338 -0.00135 0.00000 0.09332 0.09326 -2.17013 D21 -2.78859 -0.00022 0.00000 0.07625 0.07619 -2.71240 D22 0.53822 -0.00043 0.00000 0.10085 0.10079 0.63900 D23 -2.80411 -0.00070 0.00000 -0.06089 -0.06077 -2.86488 D24 1.01790 -0.00257 0.00000 -0.10969 -0.10969 0.90821 D25 0.14792 -0.00045 0.00000 -0.08698 -0.08698 0.06094 D26 -2.31325 -0.00232 0.00000 -0.13578 -0.13590 -2.44915 D27 -2.84967 0.00084 0.00000 0.03470 0.03474 -2.81494 D28 -0.69532 0.00077 0.00000 0.04145 0.04150 -0.65381 D29 1.37040 0.00082 0.00000 0.03956 0.03961 1.41001 D30 0.95245 -0.00054 0.00000 -0.01289 -0.01294 0.93950 D31 3.10680 -0.00061 0.00000 -0.00614 -0.00618 3.10063 D32 -1.11067 -0.00056 0.00000 -0.00803 -0.00807 -1.11874 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.214666 0.001800 NO RMS Displacement 0.064722 0.001200 NO Predicted change in Energy=-7.925853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390676 -0.195930 0.042180 2 6 0 0.019445 0.186655 1.292699 3 6 0 1.340053 0.541915 1.697843 4 6 0 2.479775 -0.077611 1.223041 5 6 0 2.427592 -1.060782 0.194974 6 6 0 1.664128 -0.955500 -0.940487 7 1 0 1.511786 -1.880568 -1.502736 8 6 0 1.724910 0.270204 -1.834653 9 1 0 0.856426 0.364708 -2.498042 10 1 0 1.836298 1.194188 -1.259792 11 1 0 2.606919 0.179685 -2.483912 12 1 0 2.879624 -2.025999 0.437982 13 1 0 3.365241 -0.028447 1.856576 14 1 0 1.438584 1.081885 2.639277 15 1 0 -0.670535 0.016340 2.124463 16 6 0 -1.690498 -0.936346 -0.170709 17 1 0 -1.557784 -1.768493 -0.873560 18 1 0 -2.075333 -1.356825 0.764930 19 1 0 -2.465627 -0.285947 -0.600282 20 1 0 -0.072629 0.378351 -0.805278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370535 0.000000 3 C 2.506204 1.426309 0.000000 4 C 3.106110 2.475462 1.381382 0.000000 5 C 2.951940 2.925795 2.451529 1.423471 0.000000 6 C 2.401000 2.999437 3.050912 2.473221 1.372310 7 H 2.973909 3.783510 4.017664 3.408448 2.095941 8 C 2.866267 3.563133 3.563771 3.168641 2.526791 9 H 2.884841 3.886124 4.227381 4.083794 3.428254 10 H 2.930353 3.291091 3.069091 2.862865 2.747883 11 H 3.937995 4.577975 4.384431 3.718046 2.957591 12 H 3.768378 3.715778 3.248340 2.138320 1.093174 13 H 4.174565 3.399791 2.109952 1.089878 2.169291 14 H 3.424021 2.151433 1.089759 2.105762 3.397614 15 H 2.111701 1.094035 2.121485 3.278085 3.805458 16 C 1.510985 2.515273 3.854995 4.480083 4.136167 17 H 2.161868 3.317067 4.510827 4.853524 4.186388 18 H 2.169818 2.654988 4.017512 4.753447 4.548497 19 H 2.174001 3.159479 4.522160 5.274932 5.017609 20 H 1.071978 2.108727 2.878895 3.291921 3.053312 6 7 8 9 10 6 C 0.000000 7 H 1.093198 0.000000 8 C 1.518412 2.186643 0.000000 9 H 2.195748 2.541928 1.096942 0.000000 10 H 2.180082 3.101363 1.093901 1.783662 0.000000 11 H 2.135336 2.531139 1.098941 1.760301 1.766789 12 H 2.126870 2.378764 3.430857 4.292907 3.786895 13 H 3.402466 4.260355 4.050314 5.040975 3.680251 14 H 4.125109 5.092912 4.555970 5.219704 3.920909 15 H 3.973543 4.638680 4.634350 4.880628 4.373182 16 C 3.441866 3.594506 3.986161 3.687281 4.261874 17 H 3.323576 3.135393 3.981967 3.608033 4.521775 18 H 4.129537 4.275984 4.883328 4.712310 5.089992 19 H 4.197489 4.379162 4.403814 3.880835 4.596989 20 H 2.194029 2.845967 2.074236 1.931005 2.125129 11 12 13 14 15 11 H 0.000000 12 H 3.671086 0.000000 13 H 4.411146 2.497689 0.000000 14 H 5.331608 4.072007 2.357428 0.000000 15 H 5.657341 4.429333 4.044905 2.418429 0.000000 16 C 5.006419 4.737496 5.522198 4.664808 2.686215 17 H 4.871692 4.634333 5.892162 5.426131 3.600136 18 H 5.902484 5.010617 5.705797 4.669913 2.389010 19 H 5.430985 5.716422 6.332573 5.254385 3.276884 20 H 3.168163 4.005295 4.366909 3.826707 3.011964 16 17 18 19 20 16 C 0.000000 17 H 1.097306 0.000000 18 H 1.095591 1.766911 0.000000 19 H 1.099262 1.759773 1.778458 0.000000 20 H 2.179130 2.611376 3.080131 2.491938 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4958023 1.8580098 1.2908063 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.7166245690 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.69D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001893 -0.003026 0.000787 Rot= 0.999999 -0.001184 -0.000926 -0.000477 Ang= -0.18 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 Symmetry not 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) = -311.977063723 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019490750 0.007358514 0.005669195 2 6 0.000521002 0.000074459 0.002271979 3 6 -0.000786200 0.000235572 0.001782115 4 6 0.000735441 -0.001459999 0.000328732 5 6 0.000317907 -0.000262205 0.001649480 6 6 0.018514506 -0.006044105 -0.010889508 7 1 -0.000770078 -0.000010351 0.000290592 8 6 0.000580742 0.000007818 -0.000299137 9 1 0.000033004 -0.000099159 0.000093959 10 1 0.000024133 -0.000095098 -0.000124606 11 1 0.000087006 -0.000016393 -0.000180863 12 1 0.000161296 0.000052984 -0.000368855 13 1 0.000419578 0.000765234 -0.000665619 14 1 -0.000157600 0.000277158 -0.000123390 15 1 -0.000114074 0.000263424 0.000077721 16 6 0.000187042 -0.000485585 0.000515905 17 1 0.000117203 -0.000075629 -0.000084821 18 1 -0.000098198 0.000086153 -0.000028315 19 1 0.000052647 0.000178009 -0.000021916 20 1 -0.000334609 -0.000750803 0.000107353 ------------------------------------------------------------------- Cartesian Forces: Max 0.019490750 RMS 0.004047848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021247627 RMS 0.002454177 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.17D-04 DEPred=-7.93D-04 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.4211D+00 1.2471D+00 Trust test= 7.79D-01 RLast= 4.16D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00514 0.00713 0.01138 0.01783 Eigenvalues --- 0.02073 0.02248 0.02379 0.02807 0.02961 Eigenvalues --- 0.03513 0.06633 0.06737 0.07059 0.07244 Eigenvalues --- 0.08503 0.12391 0.12899 0.13566 0.14137 Eigenvalues --- 0.14623 0.14978 0.15397 0.15600 0.16045 Eigenvalues --- 0.16313 0.16422 0.16862 0.19198 0.19988 Eigenvalues --- 0.21305 0.22189 0.24821 0.29115 0.29870 Eigenvalues --- 0.33124 0.33332 0.33916 0.34052 0.34114 Eigenvalues --- 0.34318 0.34358 0.34546 0.34993 0.35027 Eigenvalues --- 0.35065 0.35082 0.39081 0.41557 0.44134 Eigenvalues --- 0.45854 0.52594 0.641501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70725115D-04 EMin= 7.81495212D-04 Quartic linear search produced a step of -0.11693. Iteration 1 RMS(Cart)= 0.02758329 RMS(Int)= 0.00083745 Iteration 2 RMS(Cart)= 0.00087025 RMS(Int)= 0.00003011 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003010 Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58994 0.00284 0.00367 0.00168 0.00535 2.59528 R2 4.53723 0.02125 -0.00000 0.00000 -0.00000 4.53723 R3 2.85535 -0.00013 0.00027 -0.00121 -0.00094 2.85441 R4 2.02575 -0.00059 0.00051 -0.00184 -0.00133 2.02442 R5 2.69533 0.00098 -0.00294 0.00378 0.00086 2.69619 R6 2.06743 0.00009 0.00003 0.00005 0.00007 2.06750 R7 2.61043 0.00229 0.00333 -0.00129 0.00206 2.61250 R8 2.05935 0.00002 -0.00005 0.00001 -0.00003 2.05931 R9 2.68997 0.00061 -0.00302 0.00436 0.00135 2.69132 R10 2.05957 -0.00001 -0.00002 0.00012 0.00009 2.05966 R11 2.59329 0.00187 0.00357 0.00075 0.00432 2.59761 R12 2.06580 -0.00006 -0.00001 -0.00000 -0.00001 2.06579 R13 2.06585 -0.00003 0.00006 -0.00020 -0.00014 2.06571 R14 2.86938 0.00017 0.00023 -0.00154 -0.00131 2.86807 R15 2.07292 -0.00009 -0.00000 0.00011 0.00010 2.07302 R16 2.06717 -0.00014 0.00003 -0.00042 -0.00039 2.06678 R17 2.07670 0.00018 0.00007 0.00034 0.00041 2.07711 R18 2.07361 0.00013 -0.00011 0.00080 0.00069 2.07430 R19 2.07037 -0.00002 -0.00006 0.00008 0.00002 2.07039 R20 2.07730 0.00008 0.00011 -0.00008 0.00003 2.07734 A1 2.12089 -0.00074 -0.00155 -0.00260 -0.00409 2.11680 A2 2.07487 0.00087 -0.00168 0.01128 0.00967 2.08454 A3 1.98926 -0.00007 -0.00041 0.00075 0.00040 1.98966 A4 2.22153 0.00154 0.00008 0.00328 0.00341 2.22494 A5 2.05050 -0.00071 -0.00054 -0.00225 -0.00280 2.04769 A6 1.98970 -0.00079 0.00082 -0.00046 0.00034 1.99004 A7 2.15865 0.00130 0.00146 -0.00178 -0.00025 2.15840 A8 2.04039 -0.00095 -0.00043 0.00125 0.00074 2.04112 A9 2.03147 -0.00031 -0.00116 0.00500 0.00378 2.03525 A10 2.12675 0.00136 0.00237 -0.00242 -0.00003 2.12672 A11 2.03788 -0.00082 -0.00153 0.00701 0.00536 2.04324 A12 2.07232 -0.00038 -0.00100 0.00219 0.00107 2.07339 A13 2.17121 0.00077 0.00070 -0.00175 -0.00101 2.17020 A14 2.01987 -0.00031 0.00042 0.00154 0.00194 2.02181 A15 2.07341 -0.00034 -0.00062 0.00113 0.00049 2.07389 A16 2.02434 0.00031 -0.00069 0.00217 0.00153 2.02587 A17 2.12575 -0.00011 -0.00224 0.00283 0.00063 2.12639 A18 1.96686 -0.00026 -0.00054 0.00293 0.00243 1.96929 A19 1.97576 -0.00020 -0.00061 -0.00028 -0.00089 1.97487 A20 1.95676 0.00012 -0.00033 0.00059 0.00026 1.95702 A21 1.88973 0.00007 0.00075 0.00000 0.00075 1.89048 A22 1.90251 0.00004 -0.00005 -0.00008 -0.00013 1.90238 A23 1.86006 -0.00000 0.00036 -0.00113 -0.00077 1.85929 A24 1.87373 -0.00003 -0.00005 0.00087 0.00082 1.87456 A25 1.93672 -0.00011 -0.00005 -0.00050 -0.00055 1.93617 A26 1.94971 0.00016 0.00010 0.00014 0.00025 1.94996 A27 1.95166 -0.00027 -0.00031 -0.00028 -0.00060 1.95106 A28 1.87386 0.00006 0.00028 -0.00080 -0.00052 1.87334 A29 1.85842 0.00014 0.00018 -0.00023 -0.00004 1.85838 A30 1.88928 0.00002 -0.00019 0.00167 0.00149 1.89076 D1 2.81263 -0.00013 -0.00560 -0.00483 -0.01042 2.80221 D2 -0.09330 -0.00018 -0.00774 -0.00780 -0.01555 -0.10885 D3 -0.81827 -0.00002 -0.01352 0.01749 0.00398 -0.81429 D4 2.55898 -0.00006 -0.01566 0.01452 -0.00115 2.55783 D5 -2.37412 0.00016 -0.01231 0.08778 0.07547 -2.29866 D6 -0.28369 0.00028 -0.01191 0.08652 0.07460 -0.20908 D7 1.83685 0.00023 -0.01230 0.08859 0.07628 1.91313 D8 1.23471 -0.00021 -0.00439 0.06366 0.05928 1.29399 D9 -2.95804 -0.00009 -0.00399 0.06241 0.05842 -2.89962 D10 -0.83750 -0.00014 -0.00438 0.06447 0.06009 -0.77740 D11 -0.64801 0.00020 0.00597 0.00217 0.00813 -0.63988 D12 2.84965 0.00015 0.00663 -0.01346 -0.00683 2.84282 D13 2.26486 0.00024 0.00791 0.00483 0.01273 2.27759 D14 -0.52067 0.00019 0.00857 -0.01080 -0.00223 -0.52289 D15 0.09226 0.00083 -0.00148 -0.00370 -0.00516 0.08710 D16 -2.72307 0.00039 -0.00069 -0.02741 -0.02812 -2.75119 D17 2.87944 0.00076 -0.00201 0.01117 0.00919 2.88863 D18 0.06412 0.00031 -0.00122 -0.01255 -0.01377 0.05035 D19 0.76165 0.00134 -0.00803 0.01018 0.00218 0.76383 D20 -2.17013 0.00075 -0.01090 0.00496 -0.00593 -2.17606 D21 -2.71240 0.00172 -0.00891 0.03519 0.02628 -2.68612 D22 0.63900 0.00113 -0.01179 0.02996 0.01818 0.65718 D23 -2.86488 0.00053 0.00711 0.00957 0.01666 -2.84822 D24 0.90821 0.00071 0.01283 -0.00488 0.00794 0.91615 D25 0.06094 0.00114 0.01017 0.01497 0.02515 0.08608 D26 -2.44915 0.00132 0.01589 0.00052 0.01643 -2.43273 D27 -2.81494 0.00002 -0.00406 0.00653 0.00247 -2.81247 D28 -0.65381 0.00001 -0.00485 0.00667 0.00182 -0.65199 D29 1.41001 0.00010 -0.00463 0.00810 0.00347 1.41347 D30 0.93950 0.00001 0.00151 -0.00724 -0.00572 0.93378 D31 3.10063 0.00001 0.00072 -0.00710 -0.00638 3.09425 D32 -1.11874 0.00009 0.00094 -0.00568 -0.00473 -1.12347 Item Value Threshold Converged? Maximum Force 0.002971 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.114594 0.001800 NO RMS Displacement 0.027587 0.001200 NO Predicted change in Energy=-9.497861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394435 -0.195253 0.041728 2 6 0 0.018117 0.182460 1.296026 3 6 0 1.339154 0.531053 1.707118 4 6 0 2.479219 -0.085820 1.226540 5 6 0 2.425797 -1.062411 0.191302 6 6 0 1.661298 -0.946723 -0.945215 7 1 0 1.492550 -1.869303 -1.506726 8 6 0 1.731551 0.280235 -1.835783 9 1 0 0.861698 0.384319 -2.496029 10 1 0 1.853035 1.201522 -1.259035 11 1 0 2.610153 0.183049 -2.489053 12 1 0 2.882552 -2.028126 0.423226 13 1 0 3.374349 -0.025187 1.845416 14 1 0 1.436880 1.073045 2.647453 15 1 0 -0.676871 0.016348 2.124517 16 6 0 -1.691979 -0.940102 -0.166011 17 1 0 -1.543135 -1.814308 -0.812919 18 1 0 -2.108068 -1.301707 0.780801 19 1 0 -2.448219 -0.312688 -0.658829 20 1 0 -0.075952 0.371081 -0.810015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373364 0.000000 3 C 2.511249 1.426763 0.000000 4 C 3.110248 2.476656 1.382475 0.000000 5 C 2.954327 2.926951 2.453084 1.424185 0.000000 6 C 2.401000 2.999710 3.053272 2.475211 1.374596 7 H 2.959876 3.773473 4.014229 3.409555 2.098886 8 C 2.875926 3.571224 3.573378 3.173456 2.528586 9 H 2.890326 3.889995 4.232723 4.085942 3.429458 10 H 2.948574 3.306622 3.084099 2.868351 2.748986 11 H 3.946583 4.587535 4.398227 3.727609 2.961328 12 H 3.774071 3.722023 3.252669 2.140221 1.093169 13 H 4.181620 3.407233 2.114367 1.089928 2.170640 14 H 3.428133 2.152298 1.089741 2.109131 3.401590 15 H 2.112476 1.094074 2.122145 3.282941 3.811508 16 C 1.510489 2.514384 3.854955 4.479720 4.135059 17 H 2.161314 3.297308 4.489866 4.829741 4.162479 18 H 2.169564 2.643647 4.012532 4.766578 4.578287 19 H 2.173155 3.185819 4.544645 5.280694 5.004082 20 H 1.071276 2.116563 2.892071 3.299275 3.052259 6 7 8 9 10 6 C 0.000000 7 H 1.093125 0.000000 8 C 1.517719 2.187673 0.000000 9 H 2.194551 2.540769 1.096997 0.000000 10 H 2.179496 3.101816 1.093694 1.783458 0.000000 11 H 2.135450 2.534985 1.099158 1.760015 1.767331 12 H 2.129208 2.383704 3.428769 4.292527 3.784248 13 H 3.401676 4.263659 4.042684 5.032818 3.668355 14 H 4.127601 5.090944 4.562322 5.221168 3.930692 15 H 3.977159 4.631198 4.642640 4.883856 4.387880 16 C 3.442625 3.578010 3.999739 3.701938 4.283501 17 H 3.322438 3.114447 4.019568 3.667430 4.563795 18 H 4.160921 4.303417 4.908332 4.732844 5.110521 19 H 4.167990 4.321069 4.382608 3.849244 4.599334 20 H 2.184702 2.822220 2.080269 1.929250 2.147613 11 12 13 14 15 11 H 0.000000 12 H 3.666724 0.000000 13 H 4.406244 2.505245 0.000000 14 H 5.343441 4.080982 2.367100 0.000000 15 H 5.667217 4.443395 4.061035 2.420334 0.000000 16 C 5.016606 4.738917 5.527259 4.664558 2.681746 17 H 4.903944 4.600052 5.869357 5.402914 3.567947 18 H 5.929423 5.055872 5.728858 4.657306 2.364565 19 H 5.402093 5.703568 6.344777 5.286375 3.315562 20 H 3.173277 4.003727 4.371833 3.838685 3.016359 16 17 18 19 20 16 C 0.000000 17 H 1.097671 0.000000 18 H 1.095601 1.766877 0.000000 19 H 1.099280 1.760052 1.779436 0.000000 20 H 2.178414 2.632216 3.075453 2.473469 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4900893 1.8553680 1.2882294 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4552883732 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.69D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.001001 -0.000903 0.003525 Rot= 0.999999 -0.001426 -0.000075 -0.000021 Ang= -0.16 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 Symmetry not 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) = -311.977151507 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018434690 0.006885949 0.008678214 2 6 0.000147187 -0.000094745 0.000375134 3 6 -0.000234049 0.000064380 0.000110826 4 6 0.000469142 -0.000285565 -0.000410360 5 6 -0.000325810 0.000405107 0.000120141 6 6 0.019005250 -0.007007087 -0.008688949 7 1 -0.000018536 0.000003671 -0.000056814 8 6 0.000047119 0.000120789 -0.000235534 9 1 0.000002956 0.000011019 0.000035996 10 1 0.000001381 0.000025752 0.000031982 11 1 0.000003924 -0.000035858 0.000044348 12 1 -0.000243687 -0.000095083 -0.000142811 13 1 -0.000137591 0.000099196 0.000071830 14 1 -0.000000329 0.000014201 -0.000070573 15 1 -0.000088636 0.000142558 -0.000044870 16 6 -0.000200616 -0.000108277 -0.000004025 17 1 0.000031021 -0.000024528 -0.000029697 18 1 -0.000027992 -0.000029619 -0.000040614 19 1 -0.000013264 -0.000027424 0.000098960 20 1 0.000017219 -0.000064435 0.000156816 ------------------------------------------------------------------- Cartesian Forces: Max 0.019005250 RMS 0.003978478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021138076 RMS 0.002371391 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.78D-05 DEPred=-9.50D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.4211D+00 5.3692D-01 Trust test= 9.24D-01 RLast= 1.79D-01 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00519 0.00679 0.01169 0.01808 Eigenvalues --- 0.02033 0.02196 0.02418 0.02830 0.02938 Eigenvalues --- 0.03496 0.06638 0.06736 0.07068 0.07250 Eigenvalues --- 0.08564 0.12393 0.12929 0.13644 0.14134 Eigenvalues --- 0.14658 0.15036 0.15385 0.15604 0.16054 Eigenvalues --- 0.16295 0.16408 0.16814 0.19163 0.19989 Eigenvalues --- 0.21214 0.21982 0.24790 0.29271 0.29892 Eigenvalues --- 0.33153 0.33339 0.33914 0.34052 0.34118 Eigenvalues --- 0.34316 0.34352 0.34539 0.34986 0.35014 Eigenvalues --- 0.35059 0.35099 0.38343 0.40870 0.44472 Eigenvalues --- 0.45106 0.52836 0.641541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80455254D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70303 0.29697 Iteration 1 RMS(Cart)= 0.01178767 RMS(Int)= 0.00007522 Iteration 2 RMS(Cart)= 0.00008672 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000749 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59528 -0.00000 -0.00159 0.00259 0.00101 2.59629 R2 4.53723 0.02114 0.00000 0.00000 0.00000 4.53723 R3 2.85441 0.00027 0.00028 0.00077 0.00105 2.85546 R4 2.02442 -0.00015 0.00039 -0.00101 -0.00061 2.02381 R5 2.69619 0.00028 -0.00025 0.00052 0.00026 2.69646 R6 2.06750 0.00000 -0.00002 0.00014 0.00012 2.06762 R7 2.61250 0.00083 -0.00061 0.00090 0.00028 2.61278 R8 2.05931 -0.00005 0.00001 -0.00012 -0.00011 2.05920 R9 2.69132 0.00010 -0.00040 0.00052 0.00011 2.69143 R10 2.05966 -0.00007 -0.00003 -0.00017 -0.00020 2.05947 R11 2.59761 -0.00040 -0.00128 -0.00046 -0.00174 2.59587 R12 2.06579 -0.00005 0.00000 -0.00019 -0.00018 2.06561 R13 2.06571 0.00003 0.00004 -0.00017 -0.00013 2.06558 R14 2.86807 0.00017 0.00039 -0.00009 0.00030 2.86837 R15 2.07302 -0.00002 -0.00003 -0.00003 -0.00006 2.07296 R16 2.06678 0.00004 0.00012 -0.00015 -0.00004 2.06675 R17 2.07711 -0.00002 -0.00012 0.00000 -0.00012 2.07699 R18 2.07430 0.00004 -0.00020 0.00020 -0.00000 2.07430 R19 2.07039 -0.00001 -0.00001 -0.00010 -0.00010 2.07028 R20 2.07734 -0.00005 -0.00001 -0.00006 -0.00007 2.07727 A1 2.11680 -0.00002 0.00122 -0.00225 -0.00102 2.11578 A2 2.08454 -0.00008 -0.00287 0.00422 0.00136 2.08590 A3 1.98966 0.00011 -0.00012 0.00069 0.00058 1.99024 A4 2.22494 0.00092 -0.00101 0.00180 0.00077 2.22571 A5 2.04769 -0.00048 0.00083 -0.00133 -0.00049 2.04721 A6 1.99004 -0.00040 -0.00010 0.00013 0.00003 1.99007 A7 2.15840 0.00170 0.00007 -0.00109 -0.00103 2.15737 A8 2.04112 -0.00091 -0.00022 0.00016 -0.00004 2.04109 A9 2.03525 -0.00079 -0.00112 0.00221 0.00111 2.03636 A10 2.12672 0.00169 0.00001 -0.00178 -0.00177 2.12495 A11 2.04324 -0.00115 -0.00159 0.00167 0.00011 2.04335 A12 2.07339 -0.00051 -0.00032 0.00250 0.00222 2.07560 A13 2.17020 0.00089 0.00030 -0.00112 -0.00083 2.16937 A14 2.02181 -0.00023 -0.00058 0.00283 0.00226 2.02407 A15 2.07389 -0.00060 -0.00014 -0.00105 -0.00119 2.07270 A16 2.02587 0.00010 -0.00045 0.00165 0.00119 2.02707 A17 2.12639 -0.00009 -0.00019 0.00038 0.00019 2.12658 A18 1.96929 -0.00003 -0.00072 0.00160 0.00088 1.97016 A19 1.97487 0.00001 0.00027 -0.00031 -0.00004 1.97482 A20 1.95702 -0.00001 -0.00008 -0.00023 -0.00031 1.95671 A21 1.89048 -0.00007 -0.00022 -0.00029 -0.00051 1.88997 A22 1.90238 -0.00000 0.00004 0.00004 0.00008 1.90246 A23 1.85929 0.00004 0.00023 0.00005 0.00028 1.85957 A24 1.87456 0.00003 -0.00024 0.00081 0.00057 1.87512 A25 1.93617 -0.00005 0.00016 -0.00062 -0.00046 1.93571 A26 1.94996 0.00006 -0.00007 0.00031 0.00023 1.95019 A27 1.95106 0.00004 0.00018 -0.00016 0.00002 1.95108 A28 1.87334 -0.00002 0.00015 0.00015 0.00030 1.87364 A29 1.85838 0.00002 0.00001 0.00084 0.00085 1.85922 A30 1.89076 -0.00007 -0.00044 -0.00047 -0.00091 1.88985 D1 2.80221 -0.00002 0.00310 -0.00873 -0.00563 2.79659 D2 -0.10885 -0.00017 0.00462 -0.01200 -0.00738 -0.11623 D3 -0.81429 0.00004 -0.00118 -0.00205 -0.00324 -0.81754 D4 2.55783 -0.00011 0.00034 -0.00533 -0.00500 2.55283 D5 -2.29866 -0.00001 -0.02241 0.00016 -0.02225 -2.32090 D6 -0.20908 -0.00003 -0.02215 0.00013 -0.02202 -0.23110 D7 1.91313 -0.00004 -0.02265 -0.00037 -0.02302 1.89011 D8 1.29399 -0.00002 -0.01760 -0.00713 -0.02474 1.26925 D9 -2.89962 -0.00004 -0.01735 -0.00716 -0.02451 -2.92413 D10 -0.77740 -0.00005 -0.01785 -0.00766 -0.02551 -0.80292 D11 -0.63988 -0.00017 -0.00241 0.00196 -0.00045 -0.64033 D12 2.84282 0.00002 0.00203 -0.00285 -0.00082 2.84200 D13 2.27759 -0.00004 -0.00378 0.00498 0.00120 2.27879 D14 -0.52289 0.00015 0.00066 0.00017 0.00083 -0.52207 D15 0.08710 0.00047 0.00153 0.00374 0.00527 0.09237 D16 -2.75119 0.00048 0.00835 -0.00557 0.00279 -2.74840 D17 2.88863 0.00025 -0.00273 0.00818 0.00544 2.89407 D18 0.05035 0.00026 0.00409 -0.00113 0.00296 0.05330 D19 0.76383 0.00072 -0.00065 0.00541 0.00476 0.76859 D20 -2.17606 0.00041 0.00176 0.00172 0.00347 -2.17259 D21 -2.68612 0.00062 -0.00781 0.01472 0.00691 -2.67920 D22 0.65718 0.00030 -0.00540 0.01103 0.00563 0.66281 D23 -2.84822 -0.00017 -0.00495 -0.00181 -0.00676 -2.85498 D24 0.91615 -0.00011 -0.00236 -0.00864 -0.01100 0.90516 D25 0.08608 0.00019 -0.00747 0.00240 -0.00507 0.08101 D26 -2.43273 0.00026 -0.00488 -0.00443 -0.00931 -2.44204 D27 -2.81247 0.00000 -0.00073 0.00181 0.00107 -2.81139 D28 -0.65199 -0.00000 -0.00054 0.00144 0.00090 -0.65109 D29 1.41347 -0.00002 -0.00103 0.00212 0.00109 1.41456 D30 0.93378 0.00002 0.00170 -0.00485 -0.00315 0.93062 D31 3.09425 0.00002 0.00189 -0.00522 -0.00332 3.09092 D32 -1.12347 0.00000 0.00140 -0.00454 -0.00314 -1.12661 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.044953 0.001800 NO RMS Displacement 0.011789 0.001200 NO Predicted change in Energy=-8.746803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395426 -0.197294 0.038926 2 6 0 0.018267 0.187801 1.291184 3 6 0 1.340016 0.535656 1.701097 4 6 0 2.478131 -0.088591 1.225016 5 6 0 2.419666 -1.067327 0.191996 6 6 0 1.661702 -0.946021 -0.947194 7 1 0 1.490544 -1.866050 -1.512019 8 6 0 1.737925 0.284538 -1.832553 9 1 0 0.871060 0.392839 -2.495987 10 1 0 1.858459 1.203074 -1.251273 11 1 0 2.619156 0.187905 -2.482250 12 1 0 2.866135 -2.037288 0.425764 13 1 0 3.372590 -0.029175 1.844797 14 1 0 1.438313 1.084201 2.637495 15 1 0 -0.678287 0.030522 2.120167 16 6 0 -1.692273 -0.946429 -0.161691 17 1 0 -1.547140 -1.810857 -0.822434 18 1 0 -2.094054 -1.322941 0.785428 19 1 0 -2.458506 -0.316220 -0.635040 20 1 0 -0.078583 0.363140 -0.816915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373896 0.000000 3 C 2.512328 1.426903 0.000000 4 C 3.110620 2.476226 1.382621 0.000000 5 C 2.950446 2.924085 2.452058 1.424245 0.000000 6 C 2.401000 2.999461 3.051605 2.473911 1.373673 7 H 2.957543 3.774102 4.014345 3.409699 2.098783 8 C 2.878504 3.567116 3.564839 3.167942 2.528064 9 H 2.894483 3.887411 4.225616 4.081705 3.428632 10 H 2.950533 3.298663 3.070948 2.860839 2.748218 11 H 3.948723 4.582949 4.388339 3.720236 2.960911 12 H 3.764706 3.716224 3.252008 2.141675 1.093072 13 H 4.181792 3.406618 2.114484 1.089825 2.171999 14 H 3.428905 2.152351 1.089681 2.109919 3.401851 15 H 2.112693 1.094137 2.122340 3.283055 3.810567 16 C 1.511046 2.514612 3.855040 4.477846 4.128892 17 H 2.161474 3.303409 4.495554 4.833327 4.161424 18 H 2.170180 2.645757 4.010695 4.756230 4.559733 19 H 2.173630 3.177858 4.540044 5.280341 5.004469 20 H 1.070953 2.117594 2.895267 3.303078 3.050473 6 7 8 9 10 6 C 0.000000 7 H 1.093058 0.000000 8 C 1.517876 2.188371 0.000000 9 H 2.194634 2.540577 1.096963 0.000000 10 H 2.179401 3.102075 1.093675 1.783466 0.000000 11 H 2.135159 2.536502 1.099096 1.760121 1.767634 12 H 2.127567 2.382557 3.429830 4.292141 3.785210 13 H 3.400435 4.264319 4.036515 5.027739 3.660148 14 H 4.125736 5.091676 4.550886 5.210796 3.913205 15 H 3.979684 4.636117 4.639677 4.882686 4.379106 16 C 3.444729 3.577626 4.009154 3.716618 4.291299 17 H 3.325683 3.115461 4.025254 3.674881 4.567909 18 H 4.153281 4.292152 4.911402 4.743784 5.113830 19 H 4.179736 4.331981 4.405108 3.879677 4.617811 20 H 2.181620 2.813293 2.082643 1.929246 2.155525 11 12 13 14 15 11 H 0.000000 12 H 3.670018 0.000000 13 H 4.397513 2.510512 0.000000 14 H 5.330058 4.083396 2.368418 0.000000 15 H 5.663933 4.439568 4.060664 2.420302 0.000000 16 C 5.025945 4.723787 5.524508 4.664705 2.681320 17 H 4.909996 4.591979 5.873011 5.409750 3.578335 18 H 5.930827 5.024254 5.716668 4.658551 2.370187 19 H 5.426690 5.695541 6.343002 5.277865 3.298572 20 H 3.175192 3.997208 4.375982 3.841074 3.016078 16 17 18 19 20 16 C 0.000000 17 H 1.097670 0.000000 18 H 1.095547 1.767030 0.000000 19 H 1.099243 1.760581 1.778776 0.000000 20 H 2.179055 2.623538 3.077741 2.481661 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4924764 1.8530027 1.2903894 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5027728998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.70D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000069 -0.000244 -0.001919 Rot= 1.000000 0.000224 0.000080 0.000008 Ang= 0.03 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 Symmetry not 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) = -311.977158042 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018752523 0.006667993 0.009467839 2 6 -0.000128251 0.000038426 -0.000189548 3 6 -0.000075391 -0.000006736 -0.000023299 4 6 0.000030131 -0.000063979 -0.000149279 5 6 0.000170100 0.000139883 0.000175533 6 6 0.018781324 -0.006834077 -0.008954993 7 1 -0.000064017 -0.000003765 -0.000004951 8 6 0.000021307 0.000000217 -0.000097862 9 1 -0.000014684 0.000016722 0.000019752 10 1 -0.000003148 0.000008238 -0.000013014 11 1 -0.000003822 0.000001150 0.000000826 12 1 -0.000034966 -0.000041805 -0.000057360 13 1 -0.000060908 0.000022778 0.000047687 14 1 0.000048943 -0.000041404 -0.000003493 15 1 0.000026487 -0.000058196 -0.000051001 16 6 -0.000007749 0.000112823 0.000058863 17 1 0.000010974 0.000036737 -0.000018438 18 1 0.000014101 0.000010179 -0.000017212 19 1 -0.000048204 -0.000019458 -0.000069543 20 1 0.000090295 0.000014273 -0.000120507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018781324 RMS 0.004011751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021291242 RMS 0.002385787 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 18 out of 21 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= -6.54D-06 DEPred=-8.75D-06 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 2.4211D+00 1.9048D-01 Trust test= 7.47D-01 RLast= 6.35D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00088 0.00528 0.00663 0.01493 0.01809 Eigenvalues --- 0.02012 0.02261 0.02410 0.02822 0.02930 Eigenvalues --- 0.03476 0.06638 0.06759 0.07074 0.07259 Eigenvalues --- 0.08739 0.12375 0.12779 0.13390 0.13964 Eigenvalues --- 0.14647 0.14879 0.15219 0.15631 0.15996 Eigenvalues --- 0.16284 0.16523 0.16716 0.18997 0.20174 Eigenvalues --- 0.21199 0.22146 0.24786 0.29188 0.29859 Eigenvalues --- 0.33088 0.33329 0.33893 0.34052 0.34116 Eigenvalues --- 0.34315 0.34349 0.34567 0.34976 0.35036 Eigenvalues --- 0.35076 0.35113 0.38968 0.40477 0.44388 Eigenvalues --- 0.44965 0.52999 0.641491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.60181544D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83254 0.13681 0.03065 Iteration 1 RMS(Cart)= 0.00404872 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59629 -0.00042 -0.00033 -0.00067 -0.00100 2.59529 R2 4.53723 0.02129 -0.00000 0.00000 0.00000 4.53723 R3 2.85546 -0.00004 -0.00015 -0.00000 -0.00015 2.85531 R4 2.02381 0.00013 0.00014 0.00008 0.00022 2.02403 R5 2.69646 0.00038 -0.00007 0.00032 0.00025 2.69670 R6 2.06762 -0.00005 -0.00002 -0.00014 -0.00016 2.06746 R7 2.61278 0.00063 -0.00011 0.00007 -0.00004 2.61274 R8 2.05920 -0.00002 0.00002 -0.00008 -0.00006 2.05914 R9 2.69143 0.00016 -0.00006 0.00021 0.00015 2.69158 R10 2.05947 -0.00002 0.00003 -0.00010 -0.00007 2.05940 R11 2.59587 -0.00002 0.00016 -0.00003 0.00013 2.59599 R12 2.06561 0.00001 0.00003 0.00004 0.00007 2.06568 R13 2.06558 0.00002 0.00003 0.00007 0.00010 2.06568 R14 2.86837 0.00007 -0.00001 0.00014 0.00014 2.86850 R15 2.07296 0.00000 0.00001 0.00001 0.00001 2.07297 R16 2.06675 -0.00000 0.00002 0.00003 0.00005 2.06679 R17 2.07699 -0.00000 0.00001 0.00000 0.00001 2.07700 R18 2.07430 -0.00002 -0.00002 0.00004 0.00002 2.07431 R19 2.07028 -0.00002 0.00002 -0.00007 -0.00006 2.07023 R20 2.07727 0.00005 0.00001 0.00008 0.00009 2.07736 A1 2.11578 0.00009 0.00030 0.00067 0.00097 2.11674 A2 2.08590 -0.00002 -0.00052 -0.00026 -0.00078 2.08511 A3 1.99024 -0.00007 -0.00011 -0.00011 -0.00021 1.99003 A4 2.22571 0.00094 -0.00023 -0.00079 -0.00102 2.22469 A5 2.04721 -0.00049 0.00017 0.00028 0.00044 2.04765 A6 1.99007 -0.00041 -0.00002 0.00064 0.00062 1.99069 A7 2.15737 0.00191 0.00018 0.00018 0.00036 2.15773 A8 2.04109 -0.00090 -0.00002 0.00027 0.00026 2.04134 A9 2.03636 -0.00097 -0.00030 -0.00015 -0.00045 2.03591 A10 2.12495 0.00179 0.00030 -0.00022 0.00008 2.12503 A11 2.04335 -0.00101 -0.00018 -0.00048 -0.00066 2.04269 A12 2.07560 -0.00074 -0.00040 0.00073 0.00033 2.07594 A13 2.16937 0.00068 0.00017 0.00033 0.00050 2.16987 A14 2.02407 -0.00027 -0.00044 0.00039 -0.00005 2.02402 A15 2.07270 -0.00037 0.00018 -0.00113 -0.00095 2.07175 A16 2.02707 0.00000 -0.00025 -0.00010 -0.00035 2.02672 A17 2.12658 0.00009 -0.00005 0.00108 0.00103 2.12761 A18 1.97016 -0.00007 -0.00022 -0.00034 -0.00056 1.96961 A19 1.97482 -0.00001 0.00003 0.00002 0.00005 1.97488 A20 1.95671 0.00002 0.00004 -0.00002 0.00003 1.95674 A21 1.88997 0.00000 0.00006 -0.00016 -0.00010 1.88987 A22 1.90246 -0.00002 -0.00001 -0.00014 -0.00015 1.90231 A23 1.85957 0.00001 -0.00002 0.00022 0.00019 1.85976 A24 1.87512 -0.00001 -0.00012 0.00011 -0.00001 1.87511 A25 1.93571 -0.00005 0.00009 -0.00048 -0.00038 1.93533 A26 1.95019 -0.00000 -0.00005 0.00023 0.00019 1.95038 A27 1.95108 0.00007 0.00002 0.00026 0.00027 1.95135 A28 1.87364 0.00002 -0.00003 0.00011 0.00007 1.87371 A29 1.85922 -0.00004 -0.00014 -0.00023 -0.00037 1.85885 A30 1.88985 -0.00000 0.00011 0.00010 0.00020 1.89005 D1 2.79659 0.00017 0.00126 0.00291 0.00418 2.80076 D2 -0.11623 0.00003 0.00171 0.00210 0.00381 -0.11242 D3 -0.81754 0.00016 0.00042 0.00361 0.00403 -0.81351 D4 2.55283 0.00002 0.00087 0.00279 0.00366 2.55650 D5 -2.32090 -0.00001 0.00141 -0.00032 0.00109 -2.31981 D6 -0.23110 -0.00001 0.00140 -0.00035 0.00105 -0.23005 D7 1.89011 0.00003 0.00152 0.00012 0.00164 1.89175 D8 1.26925 -0.00000 0.00233 -0.00093 0.00140 1.27065 D9 -2.92413 -0.00001 0.00231 -0.00096 0.00135 -2.92277 D10 -0.80292 0.00004 0.00243 -0.00049 0.00194 -0.80097 D11 -0.64033 -0.00015 -0.00017 -0.00056 -0.00073 -0.64106 D12 2.84200 -0.00007 0.00035 -0.00156 -0.00121 2.84079 D13 2.27879 -0.00003 -0.00059 0.00020 -0.00039 2.27840 D14 -0.52207 0.00005 -0.00007 -0.00080 -0.00087 -0.52294 D15 0.09237 0.00017 -0.00072 -0.00093 -0.00166 0.09071 D16 -2.74840 0.00017 0.00039 -0.00121 -0.00081 -2.74921 D17 2.89407 0.00010 -0.00119 0.00014 -0.00105 2.89302 D18 0.05330 0.00010 -0.00007 -0.00014 -0.00021 0.05309 D19 0.76859 0.00035 -0.00086 0.00079 -0.00007 0.76851 D20 -2.17259 0.00016 -0.00040 0.00335 0.00295 -2.16964 D21 -2.67920 0.00032 -0.00196 0.00087 -0.00110 -2.68030 D22 0.66281 0.00013 -0.00150 0.00343 0.00193 0.66474 D23 -2.85498 -0.00005 0.00062 0.00305 0.00367 -2.85131 D24 0.90516 -0.00006 0.00160 0.00207 0.00367 0.90883 D25 0.08101 0.00016 0.00008 0.00059 0.00067 0.08168 D26 -2.44204 0.00015 0.00106 -0.00039 0.00067 -2.44137 D27 -2.81139 0.00003 -0.00026 0.00244 0.00218 -2.80921 D28 -0.65109 0.00002 -0.00021 0.00225 0.00204 -0.64905 D29 1.41456 0.00002 -0.00029 0.00227 0.00198 1.41654 D30 0.93062 0.00000 0.00070 0.00143 0.00213 0.93275 D31 3.09092 -0.00001 0.00075 0.00124 0.00199 3.09292 D32 -1.12661 -0.00001 0.00067 0.00126 0.00193 -1.12468 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.011764 0.001800 NO RMS Displacement 0.004048 0.001200 NO Predicted change in Energy=-1.560196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394625 -0.197418 0.041154 2 6 0 0.017961 0.184955 1.294030 3 6 0 1.339496 0.534454 1.703689 4 6 0 2.478659 -0.086489 1.225858 5 6 0 2.421632 -1.064869 0.192312 6 6 0 1.662122 -0.945638 -0.946147 7 1 0 1.490368 -1.866943 -1.508808 8 6 0 1.736154 0.282704 -1.834887 9 1 0 0.867047 0.390065 -2.495547 10 1 0 1.859309 1.202647 -1.256340 11 1 0 2.615154 0.183770 -2.487262 12 1 0 2.868491 -2.034689 0.426106 13 1 0 3.373118 -0.025351 1.845411 14 1 0 1.437722 1.081752 2.640787 15 1 0 -0.678045 0.024296 2.122715 16 6 0 -1.692058 -0.944244 -0.163641 17 1 0 -1.546161 -1.808101 -0.824977 18 1 0 -2.097029 -1.321247 0.781889 19 1 0 -2.456109 -0.312680 -0.638821 20 1 0 -0.075511 0.364509 -0.813007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373366 0.000000 3 C 2.511341 1.427034 0.000000 4 C 3.109918 2.476564 1.382601 0.000000 5 C 2.950698 2.924633 2.452165 1.424323 0.000000 6 C 2.401000 2.999983 3.052276 2.474364 1.373740 7 H 2.956838 3.772820 4.013677 3.409564 2.098662 8 C 2.879282 3.570976 3.569627 3.171085 2.528907 9 H 2.893407 3.888948 4.228195 4.083289 3.429017 10 H 2.953623 3.306153 3.078710 2.864746 2.748896 11 H 3.949299 4.587329 4.394809 3.725444 2.962545 12 H 3.764528 3.715594 3.251237 2.141741 1.093111 13 H 4.181009 3.406660 2.114021 1.089790 2.172248 14 H 3.428099 2.152608 1.089650 2.109588 3.401631 15 H 2.112435 1.094053 2.122809 3.283505 3.810608 16 C 1.510967 2.514768 3.855359 4.478988 4.130823 17 H 2.161137 3.302868 4.495412 4.834154 4.163010 18 H 2.170220 2.646528 4.012860 4.760111 4.564167 19 H 2.173791 3.178769 4.540001 5.280163 5.004890 20 H 1.071068 2.116739 2.892211 3.299115 3.047870 6 7 8 9 10 6 C 0.000000 7 H 1.093110 0.000000 8 C 1.517947 2.188086 0.000000 9 H 2.194740 2.540919 1.096971 0.000000 10 H 2.179502 3.101973 1.093699 1.783398 0.000000 11 H 2.135151 2.535338 1.099101 1.760257 1.767649 12 H 2.127072 2.381439 3.429954 4.292000 3.785421 13 H 3.401064 4.264621 4.039696 5.029601 3.663394 14 H 4.126350 5.090846 4.556226 5.214022 3.921728 15 H 3.979330 4.633223 4.643032 4.883589 4.386876 16 C 3.444247 3.576126 4.006382 3.710415 4.291309 17 H 3.324395 3.113133 4.020569 3.666921 4.565949 18 H 4.154323 4.291211 4.910546 4.738767 5.116348 19 H 4.177907 4.329814 4.400014 3.871000 4.615233 20 H 2.180270 2.813449 2.081601 1.928732 2.154657 11 12 13 14 15 11 H 0.000000 12 H 3.670620 0.000000 13 H 4.403442 2.511278 0.000000 14 H 5.337566 4.082171 2.367290 0.000000 15 H 5.667670 4.437997 4.060946 2.421380 0.000000 16 C 5.022321 4.726042 5.525999 4.665297 2.682111 17 H 4.903803 4.594094 5.874391 5.409836 3.577735 18 H 5.929341 5.029112 5.721270 4.660940 2.371037 19 H 5.420415 5.696556 6.343016 5.278464 3.301688 20 H 3.174189 3.994834 4.371753 3.838360 3.016166 16 17 18 19 20 16 C 0.000000 17 H 1.097678 0.000000 18 H 1.095518 1.767059 0.000000 19 H 1.099292 1.760381 1.778921 0.000000 20 H 2.178929 2.623582 3.077661 2.481163 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4905577 1.8541357 1.2892479 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4743298871 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.70D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000109 -0.000083 0.001003 Rot= 1.000000 -0.000062 -0.000017 -0.000085 Ang= -0.01 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) = -311.977159475 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018886745 0.006842802 0.009043396 2 6 0.000042573 0.000055533 0.000041509 3 6 -0.000029784 -0.000039269 -0.000021748 4 6 -0.000009969 -0.000003131 -0.000107863 5 6 -0.000027005 0.000069527 0.000093084 6 6 0.018880281 -0.006934481 -0.009067445 7 1 -0.000003993 0.000008619 -0.000015475 8 6 0.000015480 -0.000004776 0.000005884 9 1 0.000006991 0.000003065 0.000002026 10 1 -0.000001020 0.000014882 0.000009827 11 1 -0.000012155 0.000006120 0.000008883 12 1 -0.000001656 -0.000004676 -0.000007309 13 1 -0.000003829 0.000003816 0.000018781 14 1 0.000020566 -0.000017437 0.000011992 15 1 0.000003489 -0.000006784 -0.000007037 16 6 0.000035995 0.000000689 0.000001489 17 1 -0.000016340 0.000003209 -0.000006905 18 1 0.000001861 0.000005526 0.000001946 19 1 0.000000504 -0.000002069 -0.000010543 20 1 -0.000015245 -0.000001164 0.000005508 ------------------------------------------------------------------- Cartesian Forces: Max 0.018886745 RMS 0.004025185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021413491 RMS 0.002398732 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.43D-06 DEPred=-1.56D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 2.4211D+00 3.7557D-02 Trust test= 9.19D-01 RLast= 1.25D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00088 0.00542 0.00662 0.01514 0.01830 Eigenvalues --- 0.02077 0.02260 0.02408 0.02856 0.02985 Eigenvalues --- 0.03489 0.06619 0.06764 0.07062 0.07261 Eigenvalues --- 0.08658 0.12315 0.12561 0.13102 0.13941 Eigenvalues --- 0.14634 0.15040 0.15110 0.15690 0.16035 Eigenvalues --- 0.16298 0.16468 0.16824 0.19212 0.20107 Eigenvalues --- 0.21258 0.22140 0.25270 0.29359 0.29901 Eigenvalues --- 0.33025 0.33323 0.33850 0.34052 0.34143 Eigenvalues --- 0.34334 0.34355 0.34546 0.34967 0.35034 Eigenvalues --- 0.35083 0.35102 0.38997 0.40300 0.44345 Eigenvalues --- 0.45193 0.52556 0.641461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.81071622D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81031 0.13788 0.05564 -0.00383 Iteration 1 RMS(Cart)= 0.00083915 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59529 -0.00010 0.00016 -0.00004 0.00012 2.59540 R2 4.53723 0.02141 -0.00000 0.00000 -0.00000 4.53723 R3 2.85531 -0.00002 -0.00003 -0.00002 -0.00005 2.85527 R4 2.02403 -0.00001 -0.00001 0.00000 -0.00001 2.02401 R5 2.69670 0.00032 -0.00006 -0.00003 -0.00009 2.69662 R6 2.06746 -0.00001 0.00002 -0.00004 -0.00002 2.06744 R7 2.61274 0.00057 0.00000 -0.00002 -0.00002 2.61271 R8 2.05914 0.00000 0.00002 -0.00001 0.00001 2.05915 R9 2.69158 0.00022 -0.00003 -0.00017 -0.00020 2.69138 R10 2.05940 0.00001 0.00002 -0.00001 0.00002 2.05942 R11 2.59599 -0.00011 0.00008 -0.00008 -0.00000 2.59599 R12 2.06568 0.00000 -0.00000 -0.00001 -0.00001 2.06567 R13 2.06568 0.00000 -0.00001 0.00000 -0.00001 2.06567 R14 2.86850 -0.00000 -0.00005 0.00011 0.00006 2.86857 R15 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07296 R16 2.06679 0.00002 -0.00001 0.00004 0.00003 2.06682 R17 2.07700 -0.00002 0.00001 -0.00005 -0.00005 2.07695 R18 2.07431 -0.00000 -0.00000 0.00001 0.00001 2.07432 R19 2.07023 -0.00000 0.00002 -0.00002 -0.00001 2.07022 R20 2.07736 0.00000 -0.00001 0.00002 0.00000 2.07737 A1 2.11674 0.00002 -0.00015 0.00006 -0.00008 2.11666 A2 2.08511 0.00000 0.00012 0.00001 0.00013 2.08524 A3 1.99003 -0.00002 0.00001 -0.00017 -0.00016 1.98987 A4 2.22469 0.00098 0.00017 -0.00010 0.00007 2.22476 A5 2.04765 -0.00046 -0.00007 -0.00005 -0.00012 2.04753 A6 1.99069 -0.00048 -0.00012 0.00007 -0.00004 1.99065 A7 2.15773 0.00184 -0.00002 0.00012 0.00010 2.15783 A8 2.04134 -0.00088 -0.00004 0.00011 0.00006 2.04141 A9 2.03591 -0.00093 0.00004 -0.00025 -0.00021 2.03570 A10 2.12503 0.00183 0.00008 -0.00011 -0.00003 2.12500 A11 2.04269 -0.00097 0.00014 -0.00038 -0.00024 2.04245 A12 2.07594 -0.00083 -0.00017 0.00033 0.00016 2.07609 A13 2.16987 0.00076 -0.00006 -0.00011 -0.00016 2.16971 A14 2.02402 -0.00037 -0.00010 0.00034 0.00024 2.02426 A15 2.07175 -0.00033 0.00024 -0.00022 0.00003 2.07178 A16 2.02672 0.00004 0.00001 0.00031 0.00032 2.02705 A17 2.12761 -0.00007 -0.00020 -0.00016 -0.00037 2.12724 A18 1.96961 0.00002 0.00007 -0.00001 0.00006 1.96967 A19 1.97488 0.00000 -0.00001 0.00003 0.00002 1.97490 A20 1.95674 -0.00000 0.00001 -0.00002 -0.00001 1.95673 A21 1.88987 0.00001 0.00005 -0.00002 0.00002 1.88989 A22 1.90231 -0.00000 0.00002 -0.00006 -0.00004 1.90228 A23 1.85976 -0.00000 -0.00005 0.00005 0.00000 1.85976 A24 1.87511 -0.00000 -0.00002 0.00002 0.00000 1.87511 A25 1.93533 0.00002 0.00009 -0.00001 0.00008 1.93541 A26 1.95038 -0.00001 -0.00005 0.00001 -0.00004 1.95034 A27 1.95135 -0.00000 -0.00005 0.00006 0.00001 1.95136 A28 1.87371 -0.00000 -0.00003 0.00005 0.00002 1.87373 A29 1.85885 -0.00002 0.00003 -0.00017 -0.00014 1.85871 A30 1.89005 0.00000 0.00001 0.00005 0.00007 1.89012 D1 2.80076 0.00007 -0.00054 0.00007 -0.00047 2.80029 D2 -0.11242 -0.00008 -0.00040 0.00049 0.00009 -0.11233 D3 -0.81351 0.00007 -0.00058 -0.00020 -0.00078 -0.81429 D4 2.55650 -0.00008 -0.00044 0.00022 -0.00022 2.55627 D5 -2.31981 -0.00000 0.00123 -0.00008 0.00116 -2.31865 D6 -0.23005 0.00000 0.00123 -0.00001 0.00121 -0.22884 D7 1.89175 0.00000 0.00117 0.00010 0.00128 1.89302 D8 1.27065 -0.00000 0.00124 0.00014 0.00139 1.27204 D9 -2.92277 0.00001 0.00124 0.00021 0.00144 -2.92133 D10 -0.80097 0.00000 0.00118 0.00032 0.00151 -0.79947 D11 -0.64106 -0.00023 0.00019 0.00044 0.00063 -0.64043 D12 2.84079 -0.00013 0.00025 0.00057 0.00081 2.84160 D13 2.27840 -0.00010 0.00006 0.00002 0.00008 2.27848 D14 -0.52294 0.00001 0.00011 0.00014 0.00026 -0.52268 D15 0.09071 0.00014 0.00002 -0.00042 -0.00040 0.09032 D16 -2.74921 0.00016 -0.00010 0.00012 0.00002 -2.74919 D17 2.89302 0.00004 -0.00005 -0.00048 -0.00053 2.89249 D18 0.05309 0.00006 -0.00017 0.00005 -0.00011 0.05298 D19 0.76851 0.00039 -0.00022 0.00074 0.00052 0.76903 D20 -2.16964 0.00012 -0.00076 0.00063 -0.00013 -2.16976 D21 -2.68030 0.00035 -0.00005 0.00008 0.00003 -2.68027 D22 0.66474 0.00008 -0.00059 -0.00003 -0.00062 0.66412 D23 -2.85131 -0.00016 -0.00028 -0.00048 -0.00076 -2.85207 D24 0.90883 -0.00015 -0.00010 -0.00073 -0.00083 0.90800 D25 0.08168 0.00012 0.00023 -0.00031 -0.00007 0.08161 D26 -2.44137 0.00013 0.00042 -0.00056 -0.00014 -2.44151 D27 -2.80921 0.00000 -0.00046 0.00016 -0.00030 -2.80951 D28 -0.64905 -0.00000 -0.00043 0.00009 -0.00034 -0.64939 D29 1.41654 0.00000 -0.00042 0.00009 -0.00033 1.41621 D30 0.93275 -0.00000 -0.00026 -0.00019 -0.00045 0.93230 D31 3.09292 -0.00001 -0.00023 -0.00026 -0.00049 3.09242 D32 -1.12468 -0.00001 -0.00022 -0.00026 -0.00048 -1.12516 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-1.041927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394715 -0.197586 0.040916 2 6 0 0.018013 0.185313 1.293652 3 6 0 1.339611 0.534477 1.703237 4 6 0 2.478670 -0.086617 1.225391 5 6 0 2.421404 -1.065208 0.192205 6 6 0 1.662053 -0.945801 -0.946343 7 1 0 1.490321 -1.866807 -1.509489 8 6 0 1.736371 0.283057 -1.834402 9 1 0 0.867630 0.390642 -2.495493 10 1 0 1.859007 1.202722 -1.255271 11 1 0 2.615744 0.184663 -2.486315 12 1 0 2.868310 -2.035026 0.425890 13 1 0 3.373003 -0.025522 1.845147 14 1 0 1.438101 1.081555 2.640441 15 1 0 -0.677957 0.024857 2.122393 16 6 0 -1.692169 -0.944480 -0.163323 17 1 0 -1.546235 -1.809335 -0.823351 18 1 0 -2.097576 -1.319988 0.782612 19 1 0 -2.455891 -0.313514 -0.639829 20 1 0 -0.075996 0.364082 -0.813554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373428 0.000000 3 C 2.511397 1.426989 0.000000 4 C 3.109926 2.476578 1.382588 0.000000 5 C 2.950624 2.924598 2.452037 1.424217 0.000000 6 C 2.401000 2.999977 3.052124 2.474164 1.373740 7 H 2.956927 3.773127 4.013787 3.409615 2.098865 8 C 2.879125 3.570298 3.568686 3.170173 2.528680 9 H 2.893595 3.888654 4.227622 4.082671 3.428911 10 H 2.953002 3.304752 3.077189 2.863574 2.748632 11 H 3.949161 4.586541 4.393545 3.724130 2.962164 12 H 3.764535 3.715791 3.251288 2.141802 1.093105 13 H 4.180975 3.406545 2.113863 1.089798 2.172258 14 H 3.428257 2.152612 1.089654 2.109449 3.401373 15 H 2.112405 1.094044 2.122731 3.283494 3.810499 16 C 1.510943 2.514742 3.855262 4.478878 4.130672 17 H 2.161179 3.302605 4.495021 4.833732 4.162600 18 H 2.170169 2.646282 4.012586 4.760177 4.564500 19 H 2.173775 3.179211 4.540362 5.280192 5.004531 20 H 1.071060 2.116864 2.892614 3.299507 3.048184 6 7 8 9 10 6 C 0.000000 7 H 1.093104 0.000000 8 C 1.517980 2.188155 0.000000 9 H 2.194779 2.540870 1.096962 0.000000 10 H 2.179536 3.102025 1.093716 1.783382 0.000000 11 H 2.135180 2.535605 1.099077 1.760231 1.767644 12 H 2.127084 2.381773 3.429827 4.291976 3.785234 13 H 3.400982 4.264786 4.038918 5.029039 3.662425 14 H 4.126178 5.090921 4.555302 5.213502 3.920256 15 H 3.979316 4.633615 4.642399 4.883390 4.385449 16 C 3.444405 3.576464 4.006774 3.711352 4.291116 17 H 3.324745 3.113642 4.021919 3.669156 4.566697 18 H 4.155009 4.292522 4.910973 4.739690 5.115816 19 H 4.177464 4.329160 4.399769 3.871062 4.614768 20 H 2.180422 2.813279 2.081675 1.928744 2.154685 11 12 13 14 15 11 H 0.000000 12 H 3.670388 0.000000 13 H 4.402179 2.511395 0.000000 14 H 5.336186 4.082010 2.366845 0.000000 15 H 5.666939 4.438158 4.060749 2.421298 0.000000 16 C 5.022884 4.725931 5.525793 4.665243 2.681927 17 H 4.905461 4.593446 5.873821 5.409378 3.577090 18 H 5.930028 5.029766 5.721175 4.660466 2.370430 19 H 5.420256 5.696181 6.343031 5.279163 3.302334 20 H 3.174238 3.995106 4.372193 3.838924 3.016158 16 17 18 19 20 16 C 0.000000 17 H 1.097684 0.000000 18 H 1.095515 1.767075 0.000000 19 H 1.099295 1.760295 1.778965 0.000000 20 H 2.178795 2.624013 3.077437 2.480568 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4911237 1.8539240 1.2894393 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.4838143409 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.70D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000012 -0.000023 -0.000134 Rot= 1.000000 0.000004 -0.000010 0.000008 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) = -311.977159578 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018880909 0.006861471 0.009055207 2 6 0.000036370 0.000009581 0.000018270 3 6 -0.000036984 -0.000009322 -0.000006398 4 6 -0.000002676 -0.000010749 -0.000020777 5 6 0.000001660 0.000026493 0.000002832 6 6 0.018865959 -0.006868438 -0.009058647 7 1 -0.000005024 0.000001936 0.000004425 8 6 0.000005644 -0.000002932 0.000008423 9 1 -0.000000149 0.000001042 -0.000000659 10 1 0.000000728 -0.000000475 0.000000336 11 1 -0.000000718 0.000003270 -0.000001898 12 1 -0.000000482 -0.000001595 0.000003723 13 1 0.000002403 -0.000009942 0.000001948 14 1 0.000004288 0.000001297 0.000000434 15 1 -0.000002316 0.000000859 -0.000000698 16 6 0.000015714 -0.000001939 -0.000005833 17 1 -0.000005621 0.000000063 0.000000026 18 1 -0.000004667 -0.000001327 0.000000199 19 1 -0.000000745 0.000001323 0.000001153 20 1 0.000007525 -0.000000615 -0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.018880909 RMS 0.004022291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021399166 RMS 0.002397067 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.03D-07 DEPred=-1.04D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.10D-03 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00091 0.00538 0.00663 0.01514 0.01876 Eigenvalues --- 0.02131 0.02267 0.02409 0.02770 0.03082 Eigenvalues --- 0.03564 0.06627 0.06763 0.07049 0.07261 Eigenvalues --- 0.08605 0.12221 0.12624 0.13361 0.13957 Eigenvalues --- 0.14681 0.14951 0.15062 0.15725 0.16026 Eigenvalues --- 0.16281 0.16529 0.16773 0.19256 0.19872 Eigenvalues --- 0.21130 0.22042 0.25018 0.29246 0.29885 Eigenvalues --- 0.32819 0.33276 0.33813 0.34053 0.34140 Eigenvalues --- 0.34345 0.34507 0.34548 0.34969 0.35045 Eigenvalues --- 0.35083 0.35097 0.38229 0.40252 0.44410 Eigenvalues --- 0.45144 0.50424 0.643221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.79293953D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86816 0.08739 0.03389 0.00554 0.00501 Iteration 1 RMS(Cart)= 0.00014952 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59540 -0.00012 -0.00001 0.00006 0.00005 2.59546 R2 4.53723 0.02140 0.00000 0.00000 0.00000 4.53723 R3 2.85527 -0.00000 0.00001 -0.00002 -0.00002 2.85525 R4 2.02401 0.00000 0.00001 0.00001 0.00001 2.02402 R5 2.69662 0.00034 -0.00001 -0.00009 -0.00009 2.69652 R6 2.06744 0.00000 0.00001 -0.00001 0.00000 2.06745 R7 2.61271 0.00062 -0.00001 0.00005 0.00004 2.61276 R8 2.05915 0.00000 0.00000 -0.00000 0.00000 2.05915 R9 2.69138 0.00027 0.00001 -0.00011 -0.00009 2.69129 R10 2.05942 0.00000 0.00000 0.00001 0.00001 2.05943 R11 2.59599 -0.00011 -0.00001 0.00002 0.00002 2.59601 R12 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R13 2.06567 -0.00000 -0.00000 -0.00001 -0.00001 2.06566 R14 2.86857 -0.00000 -0.00001 0.00000 -0.00001 2.86856 R15 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 R16 2.06682 -0.00000 -0.00000 0.00001 0.00000 2.06683 R17 2.07695 0.00000 0.00000 -0.00000 0.00000 2.07695 R18 2.07432 -0.00000 -0.00001 0.00000 -0.00001 2.07432 R19 2.07022 0.00000 0.00000 0.00000 0.00001 2.07023 R20 2.07737 0.00000 -0.00000 0.00001 0.00001 2.07737 A1 2.11666 0.00001 -0.00000 0.00003 0.00003 2.11669 A2 2.08524 -0.00001 -0.00004 0.00001 -0.00004 2.08520 A3 1.98987 -0.00000 0.00002 -0.00002 0.00000 1.98987 A4 2.22476 0.00099 0.00001 -0.00002 -0.00001 2.22475 A5 2.04753 -0.00046 0.00002 -0.00003 -0.00002 2.04751 A6 1.99065 -0.00048 -0.00002 0.00006 0.00004 1.99068 A7 2.15783 0.00183 -0.00002 0.00004 0.00002 2.15785 A8 2.04141 -0.00089 -0.00002 0.00005 0.00002 2.04143 A9 2.03570 -0.00090 0.00002 -0.00006 -0.00004 2.03566 A10 2.12500 0.00182 0.00002 0.00003 0.00005 2.12505 A11 2.04245 -0.00094 0.00003 -0.00007 -0.00003 2.04242 A12 2.07609 -0.00084 -0.00006 0.00001 -0.00006 2.07604 A13 2.16971 0.00076 0.00001 0.00002 0.00003 2.16974 A14 2.02426 -0.00038 -0.00006 0.00004 -0.00003 2.02424 A15 2.07178 -0.00032 0.00005 -0.00005 -0.00000 2.07178 A16 2.02705 0.00000 -0.00005 0.00007 0.00002 2.02707 A17 2.12724 -0.00001 -0.00000 -0.00005 -0.00005 2.12719 A18 1.96967 0.00001 -0.00000 0.00004 0.00004 1.96971 A19 1.97490 -0.00000 -0.00000 -0.00000 -0.00000 1.97489 A20 1.95673 -0.00000 0.00000 -0.00001 -0.00001 1.95672 A21 1.88989 0.00001 0.00000 0.00004 0.00004 1.88993 A22 1.90228 0.00000 0.00001 -0.00002 -0.00001 1.90227 A23 1.85976 -0.00000 -0.00001 -0.00000 -0.00001 1.85975 A24 1.87511 -0.00000 -0.00001 -0.00000 -0.00001 1.87510 A25 1.93541 0.00001 0.00001 0.00004 0.00005 1.93546 A26 1.95034 0.00000 -0.00001 0.00003 0.00002 1.95036 A27 1.95136 -0.00000 -0.00001 -0.00000 -0.00001 1.95134 A28 1.87373 -0.00000 -0.00001 -0.00000 -0.00001 1.87373 A29 1.85871 -0.00000 0.00003 -0.00004 -0.00002 1.85869 A30 1.89012 -0.00000 -0.00002 -0.00002 -0.00003 1.89009 D1 2.80029 0.00008 -0.00001 -0.00006 -0.00007 2.80022 D2 -0.11233 -0.00008 -0.00003 -0.00011 -0.00013 -0.11246 D3 -0.81429 0.00008 -0.00006 -0.00003 -0.00009 -0.81438 D4 2.55627 -0.00008 -0.00007 -0.00007 -0.00015 2.55612 D5 -2.31865 0.00000 -0.00034 -0.00004 -0.00038 -2.31904 D6 -0.22884 0.00000 -0.00035 0.00000 -0.00034 -0.22918 D7 1.89302 0.00000 -0.00038 -0.00000 -0.00038 1.89264 D8 1.27204 -0.00000 -0.00028 -0.00007 -0.00035 1.27168 D9 -2.92133 -0.00000 -0.00028 -0.00003 -0.00032 -2.92165 D10 -0.79947 -0.00000 -0.00032 -0.00004 -0.00036 -0.79982 D11 -0.64043 -0.00023 -0.00009 0.00020 0.00012 -0.64032 D12 2.84160 -0.00014 -0.00001 0.00012 0.00011 2.84171 D13 2.27848 -0.00008 -0.00007 0.00024 0.00017 2.27864 D14 -0.52268 0.00001 0.00001 0.00016 0.00016 -0.52251 D15 0.09032 0.00016 0.00010 -0.00011 -0.00001 0.09030 D16 -2.74919 0.00017 0.00014 0.00001 0.00015 -2.74904 D17 2.89249 0.00006 0.00001 -0.00001 0.00000 2.89249 D18 0.05298 0.00007 0.00006 0.00011 0.00017 0.05315 D19 0.76903 0.00037 -0.00013 0.00001 -0.00012 0.76891 D20 -2.16976 0.00012 -0.00012 0.00002 -0.00010 -2.16986 D21 -2.68027 0.00036 -0.00016 -0.00012 -0.00028 -2.68056 D22 0.66412 0.00010 -0.00015 -0.00011 -0.00027 0.66385 D23 -2.85207 -0.00013 -0.00008 0.00024 0.00016 -2.85190 D24 0.90800 -0.00013 0.00002 0.00011 0.00013 0.90813 D25 0.08161 0.00013 -0.00009 0.00024 0.00014 0.08175 D26 -2.44151 0.00013 0.00001 0.00011 0.00011 -2.44140 D27 -2.80951 0.00000 -0.00008 0.00011 0.00003 -2.80948 D28 -0.64939 0.00000 -0.00007 0.00007 0.00001 -0.64938 D29 1.41621 0.00000 -0.00007 0.00009 0.00002 1.41623 D30 0.93230 -0.00000 0.00003 -0.00002 0.00000 0.93230 D31 3.09242 -0.00000 0.00004 -0.00006 -0.00002 3.09240 D32 -1.12516 -0.00000 0.00003 -0.00004 -0.00001 -1.12517 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.211864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3734 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.401 -DE/DX = 0.0214 ! ! R3 R(1,16) 1.5109 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0711 -DE/DX = 0.0 ! ! R5 R(2,3) 1.427 -DE/DX = 0.0003 ! ! R6 R(2,15) 1.094 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3826 -DE/DX = 0.0006 ! ! R8 R(3,14) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4242 -DE/DX = 0.0003 ! ! R10 R(4,13) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3737 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R14 R(6,8) 1.518 -DE/DX = 0.0 ! ! R15 R(8,9) 1.097 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0937 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0991 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0977 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.2756 -DE/DX = 0.0 ! ! A2 A(2,1,20) 119.4755 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.0112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4693 -DE/DX = 0.001 ! ! A5 A(1,2,15) 117.3148 -DE/DX = -0.0005 ! ! A6 A(3,2,15) 114.0557 -DE/DX = -0.0005 ! ! A7 A(2,3,4) 123.6345 -DE/DX = 0.0018 ! ! A8 A(2,3,14) 116.9639 -DE/DX = -0.0009 ! ! A9 A(4,3,14) 116.6371 -DE/DX = -0.0009 ! ! A10 A(3,4,5) 121.7534 -DE/DX = 0.0018 ! ! A11 A(3,4,13) 117.0238 -DE/DX = -0.0009 ! ! A12 A(5,4,13) 118.9514 -DE/DX = -0.0008 ! ! A13 A(4,5,6) 124.3151 -DE/DX = 0.0008 ! ! A14 A(4,5,12) 115.9818 -DE/DX = -0.0004 ! ! A15 A(6,5,12) 118.7043 -DE/DX = -0.0003 ! ! A16 A(5,6,7) 116.1412 -DE/DX = 0.0 ! ! A17 A(5,6,8) 121.8819 -DE/DX = 0.0 ! ! A18 A(7,6,8) 112.8536 -DE/DX = 0.0 ! ! A19 A(6,8,9) 113.1533 -DE/DX = 0.0 ! ! A20 A(6,8,10) 112.1121 -DE/DX = 0.0 ! ! A21 A(6,8,11) 108.2827 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.9924 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.5564 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.4359 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.8909 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7461 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.8044 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.3571 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.4962 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.2959 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 160.445 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -6.4359 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -46.6554 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 146.4637 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -132.8491 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -13.1115 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 108.4623 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 72.8825 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -167.3799 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -45.8061 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -36.6941 -DE/DX = -0.0002 ! ! D12 D(1,2,3,14) 162.8117 -DE/DX = -0.0001 ! ! D13 D(15,2,3,4) 130.547 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -29.9472 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 5.1748 -DE/DX = 0.0002 ! ! D16 D(2,3,4,13) -157.517 -DE/DX = 0.0002 ! ! D17 D(14,3,4,5) 165.7275 -DE/DX = 0.0001 ! ! D18 D(14,3,4,13) 3.0356 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 44.0622 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -124.3183 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -153.5683 -DE/DX = 0.0004 ! ! D22 D(13,4,5,12) 38.0512 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -163.4113 -DE/DX = -0.0001 ! ! D24 D(4,5,6,8) 52.0244 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 4.6759 -DE/DX = 0.0001 ! ! D26 D(12,5,6,8) -139.8884 -DE/DX = 0.0001 ! ! D27 D(5,6,8,9) -160.9731 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -37.2071 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 81.143 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 53.4168 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 177.1828 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -64.467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02242850 RMS(Int)= 0.00174978 Iteration 2 RMS(Cart)= 0.00010367 RMS(Int)= 0.00174879 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00174879 Iteration 1 RMS(Cart)= 0.00063036 RMS(Int)= 0.00004911 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00004978 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415987 -0.195352 0.046401 2 6 0 0.008147 0.181840 1.296782 3 6 0 1.332579 0.528295 1.702365 4 6 0 2.476487 -0.086120 1.223268 5 6 0 2.436809 -1.062397 0.186175 6 6 0 1.687603 -0.950537 -0.959584 7 1 0 1.531666 -1.872929 -1.525040 8 6 0 1.757102 0.279812 -1.845960 9 1 0 0.893808 0.378335 -2.515546 10 1 0 1.863789 1.200286 -1.264958 11 1 0 2.643918 0.191749 -2.489211 12 1 0 2.892049 -2.027829 0.421945 13 1 0 3.367210 -0.021004 1.847802 14 1 0 1.431355 1.071225 2.641949 15 1 0 -0.682730 0.019148 2.129341 16 6 0 -1.716639 -0.938862 -0.149607 17 1 0 -1.578233 -1.801243 -0.814474 18 1 0 -2.114558 -1.317512 0.798256 19 1 0 -2.483236 -0.304416 -0.616796 20 1 0 -0.103444 0.368993 -0.808595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373177 0.000000 3 C 2.514630 1.427812 0.000000 4 C 3.124636 2.483930 1.384039 0.000000 5 C 2.984920 2.946179 2.459361 1.424869 0.000000 6 C 2.451000 3.032167 3.065771 2.476771 1.373530 7 H 3.012814 3.808657 4.027612 3.411535 2.098691 8 C 2.920466 3.597953 3.582258 3.173575 2.528458 9 H 2.933982 3.918782 4.243323 4.086480 3.428682 10 H 2.977389 3.323123 3.088489 2.867317 2.748432 11 H 3.992767 4.613147 4.404791 3.726625 2.962004 12 H 3.800278 3.736959 3.256561 2.141272 1.093110 13 H 4.193807 3.409995 2.112487 1.089803 2.170518 14 H 3.428376 2.150814 1.089655 2.108176 3.405012 15 H 2.110877 1.094045 2.122030 3.288268 3.831077 16 C 1.510935 2.514539 3.857472 4.493803 4.168830 17 H 2.161205 3.302517 4.498227 4.851267 4.203302 18 H 2.170178 2.646217 4.013374 4.772280 4.599420 19 H 2.173762 3.178870 4.542286 5.294557 5.042434 20 H 1.071068 2.116623 2.896975 3.315364 3.080800 6 7 8 9 10 6 C 0.000000 7 H 1.093100 0.000000 8 C 1.517975 2.188174 0.000000 9 H 2.194773 2.540896 1.096964 0.000000 10 H 2.179526 3.102032 1.093718 1.783378 0.000000 11 H 2.135208 2.535671 1.099077 1.760225 1.767638 12 H 2.125999 2.380208 3.428805 4.290856 3.784665 13 H 3.400959 4.263205 4.040645 5.031500 3.666210 14 H 4.138142 5.103128 4.568782 5.231521 3.932885 15 H 4.012508 4.673115 4.671588 4.918278 4.404669 16 C 3.499295 3.649080 4.053352 3.761265 4.317341 17 H 3.377935 3.190848 4.064383 3.708800 4.589077 18 H 4.204891 4.359030 4.953087 4.786173 5.140370 19 H 4.234486 4.405063 4.453384 3.933933 4.645521 20 H 2.229755 2.865850 2.132067 1.976938 2.183877 11 12 13 14 15 11 H 0.000000 12 H 3.669186 0.000000 13 H 4.402055 2.507228 0.000000 14 H 5.345333 4.082423 2.360332 0.000000 15 H 5.694506 4.459189 4.059913 2.416400 0.000000 16 C 5.076070 4.769961 5.538739 4.662951 2.679619 17 H 4.960173 4.643651 5.891890 5.408840 3.575163 18 H 5.977324 5.070728 5.729944 4.656047 2.368244 19 H 5.480860 5.739584 6.354705 5.275967 3.299663 20 H 3.225505 4.028891 4.387936 3.841223 3.014868 16 17 18 19 20 16 C 0.000000 17 H 1.097681 0.000000 18 H 1.095518 1.767071 0.000000 19 H 1.099299 1.760284 1.778949 0.000000 20 H 2.178796 2.623921 3.077475 2.480660 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4827302 1.8260054 1.2721648 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.2517298220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.74D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000387 -0.000753 -0.001952 Rot= 1.000000 -0.000038 0.000055 0.000075 Ang= -0.01 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) = -311.979048216 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018662976 0.007657172 0.010495864 2 6 -0.000136766 -0.001576384 -0.001741832 3 6 0.002511515 -0.000649301 -0.000508700 4 6 -0.001653589 0.001617618 0.001467802 5 6 -0.002695348 -0.000329614 -0.000896901 6 6 0.020215719 -0.006033748 -0.008598522 7 1 -0.000047602 -0.000025425 0.000072994 8 6 -0.002266572 0.000230254 0.001077367 9 1 -0.000195384 0.000112253 0.000197165 10 1 -0.000000690 0.000050368 -0.000051308 11 1 -0.000074513 -0.000184754 0.000040345 12 1 -0.000337340 -0.000181309 0.000272564 13 1 0.000165472 0.000243893 -0.000106407 14 1 0.000072840 0.000188239 -0.000032038 15 1 0.000136277 -0.000449861 0.000159116 16 6 0.000192389 0.000229060 0.000061174 17 1 0.000065767 0.000009557 -0.000033119 18 1 0.000024868 0.000030470 0.000010760 19 1 -0.000026175 0.000002524 -0.000079331 20 1 0.002712107 -0.000941009 -0.001806992 ------------------------------------------------------------------- Cartesian Forces: Max 0.020215719 RMS 0.004248615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017541386 RMS 0.002127931 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00091 0.00538 0.00662 0.01514 0.01876 Eigenvalues --- 0.02131 0.02267 0.02409 0.02769 0.03081 Eigenvalues --- 0.03564 0.06627 0.06763 0.07049 0.07261 Eigenvalues --- 0.08605 0.12224 0.12625 0.13361 0.13960 Eigenvalues --- 0.14682 0.14955 0.15063 0.15725 0.16026 Eigenvalues --- 0.16281 0.16530 0.16774 0.19256 0.19874 Eigenvalues --- 0.21131 0.22043 0.25019 0.29246 0.29885 Eigenvalues --- 0.32819 0.33276 0.33813 0.34053 0.34140 Eigenvalues --- 0.34345 0.34507 0.34548 0.34969 0.35045 Eigenvalues --- 0.35083 0.35097 0.38229 0.40252 0.44411 Eigenvalues --- 0.45144 0.50420 0.643221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.87693322D-04 EMin= 9.14457991D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04764456 RMS(Int)= 0.00124208 Iteration 2 RMS(Cart)= 0.00168481 RMS(Int)= 0.00018719 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00018719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018719 Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59493 -0.00156 0.00000 -0.01863 -0.01861 2.57632 R2 4.63172 0.01754 0.00000 0.00000 0.00000 4.63172 R3 2.85525 -0.00035 0.00000 -0.00183 -0.00183 2.85342 R4 2.02402 0.00174 0.00000 -0.00373 -0.00373 2.02029 R5 2.69817 0.00074 0.00000 0.01981 0.01975 2.71793 R6 2.06745 0.00010 0.00000 -0.00008 -0.00008 2.06736 R7 2.61546 -0.00224 0.00000 -0.02084 -0.02093 2.59452 R8 2.05915 0.00007 0.00000 0.00021 0.00021 2.05936 R9 2.69261 0.00117 0.00000 0.02123 0.02118 2.71380 R10 2.05943 0.00009 0.00000 0.00003 0.00003 2.05946 R11 2.59560 -0.00139 0.00000 -0.02106 -0.02105 2.57454 R12 2.06568 0.00008 0.00000 0.00001 0.00001 2.06569 R13 2.06566 -0.00001 0.00000 -0.00060 -0.00060 2.06506 R14 2.86856 -0.00069 0.00000 -0.00271 -0.00271 2.86584 R15 2.07296 0.00004 0.00000 0.00002 0.00002 2.07298 R16 2.06683 0.00001 0.00000 -0.00045 -0.00045 2.06638 R17 2.07695 -0.00007 0.00000 -0.00021 -0.00021 2.07675 R18 2.07432 0.00002 0.00000 0.00111 0.00111 2.07543 R19 2.07023 -0.00001 0.00000 0.00016 0.00016 2.07039 R20 2.07737 0.00005 0.00000 -0.00053 -0.00053 2.07685 A1 2.11669 0.00020 0.00000 0.00725 0.00654 2.12323 A2 2.08520 0.00001 0.00000 0.01667 0.01599 2.10119 A3 1.98987 0.00022 0.00000 0.00377 0.00298 1.99286 A4 2.22915 0.00041 0.00000 -0.00005 -0.00019 2.22896 A5 2.04546 -0.00027 0.00000 0.00248 0.00255 2.04801 A6 1.98852 -0.00004 0.00000 -0.00259 -0.00252 1.98600 A7 2.16592 0.00194 0.00000 -0.01155 -0.01186 2.15406 A8 2.03748 -0.00078 0.00000 0.00468 0.00476 2.04224 A9 2.03170 -0.00084 0.00000 0.01243 0.01253 2.04422 A10 2.13306 0.00204 0.00000 -0.01729 -0.01764 2.11542 A11 2.03826 -0.00076 0.00000 0.01442 0.01448 2.05273 A12 2.07237 -0.00101 0.00000 0.00976 0.00979 2.08216 A13 2.17310 0.00107 0.00000 -0.00294 -0.00305 2.17004 A14 2.02256 -0.00034 0.00000 0.00108 0.00112 2.02369 A15 2.07033 -0.00064 0.00000 0.00088 0.00092 2.07124 A16 2.02707 -0.00105 0.00000 0.00659 0.00604 2.03311 A17 2.12719 0.00214 0.00000 0.01715 0.01666 2.14384 A18 1.96971 -0.00005 0.00000 0.00615 0.00561 1.97532 A19 1.97489 -0.00009 0.00000 0.00280 0.00280 1.97769 A20 1.95672 0.00013 0.00000 0.00186 0.00186 1.95858 A21 1.88993 -0.00020 0.00000 -0.00444 -0.00443 1.88550 A22 1.90227 -0.00010 0.00000 0.00027 0.00026 1.90253 A23 1.85975 0.00018 0.00000 -0.00244 -0.00244 1.85731 A24 1.87510 0.00009 0.00000 0.00163 0.00163 1.87673 A25 1.93546 -0.00011 0.00000 -0.00099 -0.00099 1.93447 A26 1.95036 -0.00003 0.00000 0.00033 0.00032 1.95068 A27 1.95134 0.00004 0.00000 0.00075 0.00075 1.95209 A28 1.87373 0.00006 0.00000 -0.00053 -0.00053 1.87320 A29 1.85869 0.00000 0.00000 0.00008 0.00008 1.85878 A30 1.89009 0.00003 0.00000 0.00033 0.00033 1.89042 D1 2.80057 0.00106 0.00000 0.03121 0.03102 2.83159 D2 -0.11281 0.00049 0.00000 0.03240 0.03222 -0.08059 D3 -0.81403 0.00217 0.00000 0.09958 0.09975 -0.71428 D4 2.55577 0.00161 0.00000 0.10076 0.10096 2.65673 D5 -2.31904 0.00051 0.00000 0.06823 0.06818 -2.25085 D6 -0.22918 0.00050 0.00000 0.06710 0.06706 -0.16213 D7 1.89264 0.00055 0.00000 0.06830 0.06825 1.96089 D8 1.27168 -0.00050 0.00000 0.00011 0.00016 1.27184 D9 -2.92165 -0.00050 0.00000 -0.00102 -0.00097 -2.92262 D10 -0.79982 -0.00045 0.00000 0.00018 0.00023 -0.79960 D11 -0.64135 0.00056 0.00000 -0.03239 -0.03236 -0.67372 D12 2.84109 -0.00034 0.00000 -0.05411 -0.05408 2.78701 D13 2.27827 0.00108 0.00000 -0.03299 -0.03299 2.24528 D14 -0.52248 0.00019 0.00000 -0.05471 -0.05470 -0.57717 D15 0.09098 -0.00030 0.00000 0.00367 0.00364 0.09462 D16 -2.74833 -0.00108 0.00000 -0.02398 -0.02404 -2.77237 D17 2.89274 0.00060 0.00000 0.02397 0.02400 2.91674 D18 0.05344 -0.00018 0.00000 -0.00368 -0.00368 0.04975 D19 0.77054 -0.00087 0.00000 0.06363 0.06358 0.83412 D20 -2.16937 -0.00127 0.00000 0.06922 0.06921 -2.10016 D21 -2.67900 -0.00003 0.00000 0.09245 0.09239 -2.58661 D22 0.66428 -0.00043 0.00000 0.09803 0.09801 0.76229 D23 -2.85248 -0.00079 0.00000 -0.03428 -0.03421 -2.88669 D24 0.90755 -0.00251 0.00000 -0.08821 -0.08825 0.81930 D25 0.08233 -0.00035 0.00000 -0.04000 -0.03997 0.04236 D26 -2.44082 -0.00206 0.00000 -0.09394 -0.09401 -2.53483 D27 -2.80948 0.00083 0.00000 0.03987 0.03991 -2.76957 D28 -0.64938 0.00073 0.00000 0.04386 0.04391 -0.60547 D29 1.41623 0.00079 0.00000 0.04414 0.04419 1.46042 D30 0.93230 -0.00049 0.00000 -0.01245 -0.01250 0.91980 D31 3.09240 -0.00059 0.00000 -0.00846 -0.00850 3.08390 D32 -1.12517 -0.00052 0.00000 -0.00818 -0.00823 -1.13340 Item Value Threshold Converged? Maximum Force 0.002744 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.183169 0.001800 NO RMS Displacement 0.047253 0.001200 NO Predicted change in Energy=-5.412940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409655 -0.209392 0.052543 2 6 0 0.016203 0.161512 1.293407 3 6 0 1.347029 0.533945 1.691908 4 6 0 2.478668 -0.081828 1.217309 5 6 0 2.406201 -1.080542 0.187918 6 6 0 1.694991 -0.944403 -0.966096 7 1 0 1.522864 -1.856388 -1.543014 8 6 0 1.753672 0.303560 -1.825770 9 1 0 0.884875 0.417335 -2.485765 10 1 0 1.868466 1.212181 -1.228334 11 1 0 2.632817 0.224616 -2.480446 12 1 0 2.795120 -2.067681 0.450981 13 1 0 3.389087 0.008641 1.809471 14 1 0 1.444824 1.114899 2.608709 15 1 0 -0.660330 -0.023556 2.132986 16 6 0 -1.713783 -0.942674 -0.151270 17 1 0 -1.564412 -1.842930 -0.762355 18 1 0 -2.152628 -1.263192 0.800059 19 1 0 -2.451995 -0.324612 -0.681259 20 1 0 -0.054317 0.301990 -0.816469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363330 0.000000 3 C 2.515155 1.438265 0.000000 4 C 3.116947 2.475628 1.372963 0.000000 5 C 2.950640 2.911510 2.447529 1.436080 0.000000 6 C 2.451000 3.024356 3.061303 2.474964 1.362389 7 H 2.998838 3.793051 4.026081 3.417896 2.092451 8 C 2.910526 3.573267 3.548590 3.151900 2.529125 9 H 2.917465 3.886152 4.204775 4.062278 3.421498 10 H 2.975122 3.300601 3.042978 2.833369 2.748001 11 H 3.982591 4.592670 4.376925 3.713633 2.979087 12 H 3.725933 3.660787 3.225729 2.151979 1.093117 13 H 4.191035 3.415558 2.111816 1.089818 2.186736 14 H 3.424445 2.163313 1.089769 2.106414 3.406528 15 H 2.103715 1.094002 2.129519 3.270347 3.782079 16 C 1.509964 2.509815 3.866042 4.493407 4.136221 17 H 2.160086 3.277543 4.488812 4.833947 4.153315 18 H 2.169615 2.641401 4.033943 4.797772 4.603368 19 H 2.173222 3.198066 4.560880 5.289134 4.992892 20 H 1.069093 2.115723 2.882625 3.271021 2.995720 6 7 8 9 10 6 C 0.000000 7 H 1.092785 0.000000 8 C 1.516540 2.190570 0.000000 9 H 2.195452 2.542759 1.096972 0.000000 10 H 2.179385 3.103962 1.093481 1.783358 0.000000 11 H 2.130582 2.537981 1.098968 1.758542 1.768418 12 H 2.116636 2.374721 3.448332 4.295209 3.799511 13 H 3.388514 4.266178 3.997066 4.988703 3.604033 14 H 4.133103 5.106020 4.518657 5.172408 3.861585 15 H 3.999976 4.651730 4.648243 4.890287 4.384100 16 C 3.504809 3.639740 4.047257 3.748668 4.316941 17 H 3.387118 3.184475 4.092426 3.752058 4.619035 18 H 4.245597 4.398990 4.960732 4.779878 5.139168 19 H 4.202709 4.346085 4.403650 3.865414 4.618160 20 H 2.153128 2.770191 2.070631 1.918837 2.166835 11 12 13 14 15 11 H 0.000000 12 H 3.724813 0.000000 13 H 4.361419 2.551353 0.000000 14 H 5.301267 4.075280 2.375447 0.000000 15 H 5.673638 4.352899 4.062448 2.440096 0.000000 16 C 5.067599 4.685996 5.548764 4.672033 2.678127 17 H 4.984306 4.530808 5.880455 5.400771 3.537016 18 H 5.989638 5.024865 5.774692 4.676344 2.353793 19 H 5.421627 5.643800 6.358697 5.299178 3.349727 20 H 3.161565 3.916767 4.340350 3.826237 3.028617 16 17 18 19 20 16 C 0.000000 17 H 1.098271 0.000000 18 H 1.095602 1.767267 0.000000 19 H 1.099021 1.760588 1.779005 0.000000 20 H 2.178418 2.623737 3.076665 2.481889 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4991571 1.8320472 1.2843905 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.1966479428 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000606 -0.003119 0.002841 Rot= 0.999999 -0.001366 -0.000392 -0.000330 Ang= -0.17 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 Symmetry not 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) = -311.979515940 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024235260 0.008017740 0.010980145 2 6 0.000577635 0.000303956 0.001049679 3 6 -0.001213741 0.000083531 0.000287288 4 6 0.000534008 -0.000694917 -0.000379358 5 6 0.000861895 -0.000130145 0.001245057 6 6 0.023358656 -0.007860390 -0.012606109 7 1 -0.000160752 -0.000025274 0.000060651 8 6 0.000115630 -0.000098557 -0.000149165 9 1 -0.000038573 0.000011581 0.000039607 10 1 -0.000011046 -0.000003686 -0.000017073 11 1 0.000025949 0.000089735 -0.000078535 12 1 0.000038420 0.000045553 0.000021324 13 1 0.000111166 0.000036678 -0.000162607 14 1 -0.000009049 0.000077329 -0.000045566 15 1 -0.000072819 0.000153324 -0.000045085 16 6 0.000122250 -0.000094165 0.000112945 17 1 -0.000052547 0.000070437 -0.000035423 18 1 0.000004489 0.000028970 -0.000015091 19 1 -0.000021336 0.000026907 -0.000070529 20 1 0.000065025 -0.000038605 -0.000192153 ------------------------------------------------------------------- Cartesian Forces: Max 0.024235260 RMS 0.005074622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027050888 RMS 0.003040906 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.68D-04 DEPred=-5.41D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.4211D+00 9.5373D-01 Trust test= 8.64D-01 RLast= 3.18D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00559 0.00758 0.01511 0.01870 Eigenvalues --- 0.02115 0.02224 0.02404 0.02759 0.03107 Eigenvalues --- 0.03544 0.06607 0.06755 0.07055 0.07281 Eigenvalues --- 0.08341 0.12280 0.12689 0.13370 0.13955 Eigenvalues --- 0.14778 0.14995 0.15101 0.15723 0.16030 Eigenvalues --- 0.16283 0.16535 0.16786 0.19243 0.19908 Eigenvalues --- 0.21110 0.22031 0.25123 0.29244 0.29890 Eigenvalues --- 0.32816 0.33277 0.33839 0.34053 0.34144 Eigenvalues --- 0.34357 0.34504 0.34532 0.35012 0.35045 Eigenvalues --- 0.35087 0.35095 0.38635 0.40527 0.44294 Eigenvalues --- 0.45179 0.50658 0.643081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70691158D-05 EMin= 9.33411988D-04 Quartic linear search produced a step of -0.06254. Iteration 1 RMS(Cart)= 0.00390651 RMS(Int)= 0.00001616 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57632 0.00073 0.00116 0.00147 0.00263 2.57895 R2 4.63172 0.02705 -0.00000 0.00000 -0.00000 4.63172 R3 2.85342 -0.00006 0.00011 -0.00038 -0.00027 2.85315 R4 2.02029 0.00016 0.00023 0.00030 0.00053 2.02082 R5 2.71793 0.00011 -0.00124 -0.00110 -0.00233 2.71559 R6 2.06736 -0.00002 0.00001 -0.00015 -0.00015 2.06722 R7 2.59452 0.00183 0.00131 0.00147 0.00278 2.59730 R8 2.05936 0.00000 -0.00001 0.00000 -0.00001 2.05935 R9 2.71380 0.00003 -0.00132 -0.00102 -0.00235 2.71145 R10 2.05946 0.00001 -0.00000 0.00006 0.00006 2.05952 R11 2.57454 0.00127 0.00132 0.00300 0.00432 2.57886 R12 2.06569 -0.00002 -0.00000 -0.00007 -0.00007 2.06562 R13 2.06506 0.00001 0.00004 -0.00002 0.00002 2.06508 R14 2.86584 0.00012 0.00017 -0.00029 -0.00012 2.86572 R15 2.07298 0.00001 -0.00000 0.00005 0.00004 2.07302 R16 2.06638 -0.00001 0.00003 0.00003 0.00006 2.06644 R17 2.07675 0.00006 0.00001 0.00016 0.00017 2.07692 R18 2.07543 -0.00004 -0.00007 -0.00012 -0.00019 2.07524 R19 2.07039 -0.00002 -0.00001 -0.00006 -0.00007 2.07032 R20 2.07685 0.00006 0.00003 0.00024 0.00027 2.07712 A1 2.12323 -0.00002 -0.00041 -0.00025 -0.00062 2.12261 A2 2.10119 0.00010 -0.00100 0.00134 0.00038 2.10158 A3 1.99286 -0.00008 -0.00019 -0.00022 -0.00036 1.99250 A4 2.22896 0.00118 0.00001 0.00035 0.00037 2.22933 A5 2.04801 -0.00061 -0.00016 -0.00079 -0.00096 2.04706 A6 1.98600 -0.00052 0.00016 0.00111 0.00126 1.98726 A7 2.15406 0.00245 0.00074 0.00096 0.00172 2.15577 A8 2.04224 -0.00127 -0.00030 0.00012 -0.00018 2.04206 A9 2.04422 -0.00112 -0.00078 -0.00002 -0.00081 2.04342 A10 2.11542 0.00231 0.00110 0.00032 0.00144 2.11686 A11 2.05273 -0.00110 -0.00091 0.00065 -0.00026 2.05247 A12 2.08216 -0.00113 -0.00061 0.00032 -0.00030 2.08186 A13 2.17004 0.00058 0.00019 -0.00130 -0.00111 2.16894 A14 2.02369 -0.00037 -0.00007 0.00126 0.00118 2.02487 A15 2.07124 -0.00015 -0.00006 0.00028 0.00022 2.07146 A16 2.03311 -0.00005 -0.00038 0.00026 -0.00009 2.03302 A17 2.14384 0.00019 -0.00104 0.00077 -0.00024 2.14360 A18 1.97532 -0.00010 -0.00035 0.00070 0.00038 1.97570 A19 1.97769 -0.00006 -0.00017 -0.00033 -0.00050 1.97719 A20 1.95858 -0.00001 -0.00012 -0.00011 -0.00022 1.95835 A21 1.88550 0.00018 0.00028 0.00115 0.00143 1.88693 A22 1.90253 -0.00002 -0.00002 -0.00058 -0.00059 1.90193 A23 1.85731 -0.00003 0.00015 -0.00011 0.00004 1.85735 A24 1.87673 -0.00006 -0.00010 0.00001 -0.00009 1.87664 A25 1.93447 0.00005 0.00006 0.00032 0.00038 1.93485 A26 1.95068 0.00000 -0.00002 0.00032 0.00030 1.95099 A27 1.95209 -0.00004 -0.00005 -0.00028 -0.00033 1.95176 A28 1.87320 0.00002 0.00003 0.00023 0.00026 1.87346 A29 1.85878 -0.00005 -0.00001 -0.00067 -0.00068 1.85810 A30 1.89042 0.00002 -0.00002 0.00006 0.00004 1.89045 D1 2.83159 0.00018 -0.00194 -0.00061 -0.00254 2.82905 D2 -0.08059 -0.00006 -0.00202 -0.00446 -0.00646 -0.08705 D3 -0.71428 0.00018 -0.00624 0.00191 -0.00434 -0.71862 D4 2.65673 -0.00006 -0.00631 -0.00194 -0.00827 2.64846 D5 -2.25085 -0.00002 -0.00426 -0.00063 -0.00489 -2.25574 D6 -0.16213 0.00004 -0.00419 0.00009 -0.00410 -0.16623 D7 1.96089 0.00004 -0.00427 0.00019 -0.00407 1.95682 D8 1.27184 -0.00006 -0.00001 -0.00334 -0.00335 1.26849 D9 -2.92262 -0.00000 0.00006 -0.00262 -0.00256 -2.92518 D10 -0.79960 -0.00000 -0.00001 -0.00252 -0.00254 -0.80213 D11 -0.67372 -0.00006 0.00202 0.00375 0.00577 -0.66795 D12 2.78701 -0.00006 0.00338 -0.00012 0.00326 2.79027 D13 2.24528 0.00015 0.00206 0.00728 0.00934 2.25462 D14 -0.57717 0.00015 0.00342 0.00341 0.00683 -0.57034 D15 0.09462 0.00039 -0.00023 0.00095 0.00072 0.09534 D16 -2.77237 0.00025 0.00150 -0.00435 -0.00284 -2.77521 D17 2.91674 0.00036 -0.00150 0.00484 0.00334 2.92008 D18 0.04975 0.00022 0.00023 -0.00046 -0.00023 0.04953 D19 0.83412 0.00052 -0.00398 -0.00108 -0.00505 0.82908 D20 -2.10016 0.00018 -0.00433 -0.00242 -0.00675 -2.10691 D21 -2.58661 0.00068 -0.00578 0.00436 -0.00141 -2.58802 D22 0.76229 0.00034 -0.00613 0.00302 -0.00311 0.75918 D23 -2.88669 -0.00000 0.00214 0.00273 0.00486 -2.88183 D24 0.81930 -0.00005 0.00552 -0.00089 0.00463 0.82393 D25 0.04236 0.00033 0.00250 0.00420 0.00670 0.04906 D26 -2.53483 0.00028 0.00588 0.00059 0.00647 -2.52836 D27 -2.76957 0.00008 -0.00250 0.00249 -0.00001 -2.76958 D28 -0.60547 0.00000 -0.00275 0.00137 -0.00138 -0.60684 D29 1.46042 0.00004 -0.00276 0.00207 -0.00070 1.45972 D30 0.91980 0.00003 0.00078 -0.00089 -0.00011 0.91970 D31 3.08390 -0.00005 0.00053 -0.00201 -0.00147 3.08243 D32 -1.13340 -0.00001 0.00051 -0.00132 -0.00080 -1.13420 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.020457 0.001800 NO RMS Displacement 0.003904 0.001200 NO Predicted change in Energy=-1.094152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409971 -0.211777 0.051703 2 6 0 0.015586 0.163135 1.292998 3 6 0 1.345820 0.531930 1.692402 4 6 0 2.478972 -0.084939 1.218582 5 6 0 2.409653 -1.081177 0.188306 6 6 0 1.695830 -0.943861 -0.966657 7 1 0 1.521980 -1.855628 -1.543423 8 6 0 1.754705 0.304384 -1.825794 9 1 0 0.884981 0.418869 -2.484484 10 1 0 1.869775 1.212627 -1.227781 11 1 0 2.633095 0.226575 -2.481771 12 1 0 2.803364 -2.067350 0.447682 13 1 0 3.388991 0.006546 1.811261 14 1 0 1.443919 1.113646 2.608679 15 1 0 -0.665299 -0.012731 2.130934 16 6 0 -1.715030 -0.943690 -0.150020 17 1 0 -1.568050 -1.843786 -0.761737 18 1 0 -2.153037 -1.263699 0.801827 19 1 0 -2.453237 -0.324629 -0.679147 20 1 0 -0.054349 0.297035 -0.819044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364723 0.000000 3 C 2.515510 1.437030 0.000000 4 C 3.118282 2.476964 1.374434 0.000000 5 C 2.953776 2.915512 2.448705 1.434838 0.000000 6 C 2.451000 3.025673 3.061219 2.475142 1.364676 7 H 2.996516 3.793404 4.025174 3.417578 2.094426 8 C 2.911569 3.573702 3.549178 3.153467 2.530876 9 H 2.916653 3.884665 4.203752 4.062921 3.423239 10 H 2.977121 3.300572 3.043902 2.835399 2.749237 11 H 3.983829 4.593937 4.378817 3.716639 2.981519 12 H 3.731685 3.668968 3.229554 2.151620 1.093079 13 H 4.192353 3.416574 2.112985 1.089850 2.185458 14 H 3.425168 2.162087 1.089762 2.107205 3.407065 15 H 2.104284 1.093924 2.129217 3.274758 3.790871 16 C 1.509824 2.510457 3.865329 4.494460 4.140818 17 H 2.160160 3.279874 4.489707 4.836693 4.160081 18 H 2.169679 2.641975 4.032295 4.797777 4.607370 19 H 2.172973 3.197241 4.559689 5.290133 4.997252 20 H 1.069372 2.117438 2.884962 3.273460 2.997587 6 7 8 9 10 6 C 0.000000 7 H 1.092795 0.000000 8 C 1.516475 2.190786 0.000000 9 H 2.195064 2.542578 1.096995 0.000000 10 H 2.179193 3.103994 1.093511 1.783024 0.000000 11 H 2.131656 2.539812 1.099058 1.758660 1.768458 12 H 2.118777 2.377239 3.448695 4.296402 3.799606 13 H 3.389233 4.267004 3.998470 4.989338 3.605332 14 H 4.132774 5.105157 4.518411 5.170632 3.861291 15 H 4.004623 4.656324 4.648943 4.887917 4.382815 16 C 3.507258 3.640252 4.050304 3.750513 4.319965 17 H 3.391868 3.187391 4.097262 3.755640 4.623581 18 H 4.247777 4.399583 4.963237 4.781258 5.141451 19 H 4.204861 4.346640 4.406498 3.867264 4.620886 20 H 2.150520 2.764688 2.070332 1.915953 2.169707 11 12 13 14 15 11 H 0.000000 12 H 3.724618 0.000000 13 H 4.364621 2.550167 0.000000 14 H 5.302236 4.078815 2.375890 0.000000 15 H 5.675713 4.368801 4.066919 2.438394 0.000000 16 C 5.070776 4.694224 5.549829 4.671403 2.677941 17 H 4.989442 4.541139 5.883563 5.401673 3.540519 18 H 5.992494 5.033606 5.774648 4.674888 2.354742 19 H 5.424394 5.651430 6.359515 5.297759 3.345229 20 H 3.161009 3.919367 4.342750 3.828961 3.028462 16 17 18 19 20 16 C 0.000000 17 H 1.098169 0.000000 18 H 1.095567 1.767327 0.000000 19 H 1.099164 1.760175 1.779116 0.000000 20 H 2.178269 2.622536 3.076947 2.482076 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985754 1.8296800 1.2832538 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0809730613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000351 -0.000990 0.000213 Rot= 1.000000 -0.000119 0.000050 -0.000021 Ang= -0.01 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 Symmetry not 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) = -311.979526462 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023531678 0.008165598 0.011269834 2 6 0.000187121 0.000034035 0.000129464 3 6 -0.000194310 0.000007996 -0.000040100 4 6 0.000037249 0.000041331 -0.000040002 5 6 -0.000148945 0.000020320 -0.000323960 6 6 0.023710175 -0.008152186 -0.011021863 7 1 0.000019309 -0.000013893 0.000011390 8 6 0.000042574 0.000021136 -0.000033367 9 1 -0.000008795 0.000004026 -0.000015184 10 1 0.000005461 -0.000012838 -0.000002916 11 1 -0.000007094 0.000003515 0.000001629 12 1 -0.000019385 0.000017203 0.000004768 13 1 0.000000787 -0.000068732 -0.000006064 14 1 -0.000005189 -0.000015096 0.000005394 15 1 -0.000006296 0.000004013 0.000014897 16 6 -0.000042949 0.000031127 0.000033640 17 1 0.000008449 0.000004924 -0.000018468 18 1 0.000004824 0.000018359 -0.000007314 19 1 -0.000006931 0.000000649 -0.000021943 20 1 -0.000044374 -0.000111486 0.000060165 ------------------------------------------------------------------- Cartesian Forces: Max 0.023710175 RMS 0.004996326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026641286 RMS 0.002985730 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-05 DEPred=-1.09D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4211D+00 7.9088D-02 Trust test= 9.62D-01 RLast= 2.64D-02 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00095 0.00558 0.00773 0.01499 0.01893 Eigenvalues --- 0.02106 0.02239 0.02390 0.02786 0.03176 Eigenvalues --- 0.03535 0.06608 0.06752 0.07022 0.07264 Eigenvalues --- 0.07843 0.12387 0.12653 0.13356 0.13932 Eigenvalues --- 0.14720 0.14999 0.15091 0.15722 0.16039 Eigenvalues --- 0.16281 0.16539 0.16750 0.18909 0.19948 Eigenvalues --- 0.20902 0.22046 0.24948 0.29212 0.29997 Eigenvalues --- 0.32799 0.33278 0.33675 0.34055 0.34113 Eigenvalues --- 0.34325 0.34473 0.34558 0.34938 0.35049 Eigenvalues --- 0.35081 0.35175 0.37091 0.42925 0.44216 Eigenvalues --- 0.45696 0.52773 0.643041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.38821691D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80404 0.19596 Iteration 1 RMS(Cart)= 0.00432228 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57895 -0.00004 -0.00052 0.00093 0.00041 2.57937 R2 4.63172 0.02664 0.00000 0.00000 0.00000 4.63172 R3 2.85315 0.00001 0.00005 0.00002 0.00007 2.85322 R4 2.02082 -0.00012 -0.00010 -0.00030 -0.00040 2.02042 R5 2.71559 0.00035 0.00046 -0.00074 -0.00029 2.71531 R6 2.06722 0.00001 0.00003 -0.00000 0.00003 2.06725 R7 2.59730 0.00082 -0.00054 0.00077 0.00023 2.59753 R8 2.05935 -0.00000 0.00000 -0.00004 -0.00004 2.05931 R9 2.71145 0.00030 0.00046 -0.00069 -0.00023 2.71122 R10 2.05952 -0.00001 -0.00001 -0.00001 -0.00003 2.05949 R11 2.57886 -0.00048 -0.00085 0.00006 -0.00079 2.57808 R12 2.06562 -0.00002 0.00001 -0.00009 -0.00007 2.06555 R13 2.06508 0.00000 -0.00000 0.00001 0.00001 2.06509 R14 2.86572 0.00004 0.00002 0.00009 0.00012 2.86584 R15 2.07302 0.00002 -0.00001 0.00007 0.00006 2.07308 R16 2.06644 -0.00001 -0.00001 -0.00003 -0.00004 2.06640 R17 2.07692 -0.00001 -0.00003 0.00001 -0.00003 2.07689 R18 2.07524 0.00001 0.00004 0.00003 0.00007 2.07531 R19 2.07032 -0.00001 0.00001 -0.00003 -0.00002 2.07030 R20 2.07712 0.00002 -0.00005 0.00006 0.00001 2.07712 A1 2.12261 -0.00002 0.00012 -0.00040 -0.00028 2.12233 A2 2.10158 0.00007 -0.00007 0.00117 0.00110 2.10267 A3 1.99250 -0.00005 0.00007 -0.00078 -0.00071 1.99179 A4 2.22933 0.00134 -0.00007 0.00086 0.00078 2.23011 A5 2.04706 -0.00063 0.00019 -0.00061 -0.00042 2.04664 A6 1.98726 -0.00065 -0.00025 0.00002 -0.00023 1.98703 A7 2.15577 0.00231 -0.00034 0.00039 0.00005 2.15583 A8 2.04206 -0.00117 0.00004 -0.00026 -0.00023 2.04184 A9 2.04342 -0.00111 0.00016 -0.00008 0.00008 2.04350 A10 2.11686 0.00223 -0.00028 -0.00009 -0.00037 2.11649 A11 2.05247 -0.00114 0.00005 0.00039 0.00045 2.05292 A12 2.08186 -0.00106 0.00006 -0.00009 -0.00003 2.08183 A13 2.16894 0.00084 0.00022 -0.00075 -0.00054 2.16840 A14 2.02487 -0.00043 -0.00023 0.00063 0.00039 2.02526 A15 2.07146 -0.00034 -0.00004 0.00011 0.00007 2.07153 A16 2.03302 -0.00003 0.00002 -0.00016 -0.00014 2.03288 A17 2.14360 0.00001 0.00005 0.00011 0.00016 2.14376 A18 1.97570 0.00000 -0.00007 0.00022 0.00014 1.97585 A19 1.97719 0.00001 0.00010 -0.00008 0.00002 1.97721 A20 1.95835 -0.00001 0.00004 -0.00007 -0.00003 1.95833 A21 1.88693 0.00000 -0.00028 0.00036 0.00008 1.88701 A22 1.90193 0.00000 0.00012 -0.00018 -0.00007 1.90187 A23 1.85735 -0.00001 -0.00001 -0.00003 -0.00004 1.85731 A24 1.87664 -0.00000 0.00002 0.00002 0.00004 1.87669 A25 1.93485 -0.00002 -0.00008 -0.00007 -0.00014 1.93471 A26 1.95099 -0.00000 -0.00006 0.00014 0.00008 1.95107 A27 1.95176 0.00001 0.00006 -0.00006 0.00001 1.95177 A28 1.87346 0.00002 -0.00005 0.00005 -0.00000 1.87345 A29 1.85810 -0.00001 0.00013 -0.00035 -0.00022 1.85788 A30 1.89045 0.00000 -0.00001 0.00028 0.00027 1.89073 D1 2.82905 0.00016 0.00050 -0.00046 0.00003 2.82909 D2 -0.08705 -0.00003 0.00127 -0.00195 -0.00068 -0.08773 D3 -0.71862 0.00014 0.00085 -0.00066 0.00019 -0.71843 D4 2.64846 -0.00006 0.00162 -0.00214 -0.00052 2.64794 D5 -2.25574 -0.00000 0.00096 0.00647 0.00743 -2.24831 D6 -0.16623 0.00001 0.00080 0.00658 0.00738 -0.15885 D7 1.95682 0.00001 0.00080 0.00700 0.00780 1.96462 D8 1.26849 -0.00001 0.00066 0.00624 0.00690 1.27539 D9 -2.92518 0.00000 0.00050 0.00634 0.00685 -2.91834 D10 -0.80213 0.00001 0.00050 0.00676 0.00726 -0.79487 D11 -0.66795 -0.00025 -0.00113 0.00168 0.00055 -0.66740 D12 2.79027 -0.00008 -0.00064 0.00150 0.00086 2.79114 D13 2.25462 -0.00007 -0.00183 0.00304 0.00121 2.25584 D14 -0.57034 0.00010 -0.00134 0.00287 0.00153 -0.56881 D15 0.09534 0.00030 -0.00014 0.00218 0.00204 0.09738 D16 -2.77521 0.00034 0.00056 0.00130 0.00186 -2.77336 D17 2.92008 0.00013 -0.00065 0.00232 0.00167 2.92175 D18 0.04953 0.00016 0.00004 0.00144 0.00149 0.05101 D19 0.82908 0.00055 0.00099 -0.00144 -0.00045 0.82862 D20 -2.10691 0.00020 0.00132 -0.00137 -0.00005 -2.10696 D21 -2.58802 0.00051 0.00028 -0.00047 -0.00019 -2.58822 D22 0.75918 0.00016 0.00061 -0.00040 0.00021 0.75938 D23 -2.88183 -0.00016 -0.00095 0.00030 -0.00065 -2.88248 D24 0.82393 -0.00014 -0.00091 -0.00010 -0.00101 0.82293 D25 0.04906 0.00019 -0.00131 0.00029 -0.00103 0.04804 D26 -2.52836 0.00021 -0.00127 -0.00011 -0.00138 -2.52974 D27 -2.76958 -0.00002 0.00000 -0.00073 -0.00073 -2.77030 D28 -0.60684 -0.00001 0.00027 -0.00109 -0.00082 -0.60766 D29 1.45972 -0.00002 0.00014 -0.00087 -0.00074 1.45898 D30 0.91970 0.00001 0.00002 -0.00101 -0.00099 0.91871 D31 3.08243 0.00002 0.00029 -0.00137 -0.00108 3.08134 D32 -1.13420 0.00001 0.00016 -0.00116 -0.00100 -1.13520 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.018463 0.001800 NO RMS Displacement 0.004322 0.001200 NO Predicted change in Energy=-8.185657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410420 -0.213771 0.051175 2 6 0 0.016047 0.163126 1.291796 3 6 0 1.346256 0.531680 1.690962 4 6 0 2.479321 -0.086329 1.218069 5 6 0 2.409477 -1.081825 0.187284 6 6 0 1.696443 -0.942451 -0.967429 7 1 0 1.522181 -1.853400 -1.545372 8 6 0 1.756151 0.307015 -1.824837 9 1 0 0.887050 0.422421 -2.484242 10 1 0 1.870539 1.214417 -1.225453 11 1 0 2.635154 0.230186 -2.480085 12 1 0 2.801489 -2.068792 0.446044 13 1 0 3.389049 0.003673 1.811397 14 1 0 1.444263 1.114150 2.606747 15 1 0 -0.665221 -0.010189 2.129971 16 6 0 -1.716293 -0.944938 -0.148240 17 1 0 -1.569062 -1.850416 -0.751967 18 1 0 -2.157730 -1.256191 0.804912 19 1 0 -2.451657 -0.329111 -0.685049 20 1 0 -0.055339 0.292227 -0.821169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364941 0.000000 3 C 2.516050 1.436879 0.000000 4 C 3.119052 2.476970 1.374555 0.000000 5 C 2.953618 2.915194 2.448446 1.434716 0.000000 6 C 2.451000 3.024918 3.059859 2.474317 1.364259 7 H 2.995378 3.792669 4.024104 3.416908 2.093972 8 C 2.912845 3.572403 3.546735 3.152296 2.530680 9 H 2.918305 3.883856 4.201801 4.062174 3.423096 10 H 2.978637 3.298620 3.040803 2.834318 2.749365 11 H 3.984959 4.592527 4.376047 3.714944 2.981133 12 H 3.730065 3.668166 3.229548 2.151737 1.093039 13 H 4.193045 3.416512 2.113362 1.089837 2.185318 14 H 3.425517 2.161791 1.089742 2.107349 3.407014 15 H 2.104225 1.093939 2.128941 3.274982 3.791597 16 C 1.509859 2.510480 3.865523 4.495240 4.141653 17 H 2.160115 3.277788 4.487913 4.835541 4.159531 18 H 2.169759 2.641368 4.032305 4.800158 4.612076 19 H 2.173011 3.199965 4.561856 5.291063 4.995815 20 H 1.069159 2.118108 2.886626 3.275103 2.996717 6 7 8 9 10 6 C 0.000000 7 H 1.092801 0.000000 8 C 1.516536 2.190944 0.000000 9 H 2.195157 2.542484 1.097027 0.000000 10 H 2.179212 3.104062 1.093491 1.782991 0.000000 11 H 2.131756 2.540419 1.099045 1.758647 1.768459 12 H 2.118414 2.376713 3.448782 4.296254 3.800005 13 H 3.388501 4.266359 3.997571 4.988774 3.604752 14 H 4.131335 5.104166 4.515271 5.167895 3.857139 15 H 4.005054 4.657284 4.648028 4.887500 4.380481 16 C 3.509679 3.642114 4.054162 3.755525 4.323028 17 H 3.396226 3.191439 4.106409 3.768162 4.631225 18 H 4.253737 4.407067 4.967661 4.786121 5.143272 19 H 4.202697 4.342235 4.405613 3.866376 4.621244 20 H 2.148153 2.759847 2.071005 1.915948 2.173220 11 12 13 14 15 11 H 0.000000 12 H 3.724943 0.000000 13 H 4.363082 2.550398 0.000000 14 H 5.298629 4.079438 2.376538 0.000000 15 H 5.674758 4.369386 4.066791 2.437494 0.000000 16 C 5.074792 4.693248 5.550185 4.671071 2.677452 17 H 4.999073 4.537030 5.881441 5.399050 3.536797 18 H 5.997688 5.038151 5.776420 4.673272 2.352846 19 H 5.423156 5.648133 6.360569 5.300671 3.349239 20 H 3.161424 3.916849 4.344822 3.830792 3.028637 16 17 18 19 20 16 C 0.000000 17 H 1.098205 0.000000 18 H 1.095557 1.767345 0.000000 19 H 1.099167 1.760063 1.779285 0.000000 20 H 2.177655 2.624322 3.076002 2.479301 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5002385 1.8280179 1.2833125 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0829965007 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000133 -0.000376 -0.000091 Rot= 1.000000 -0.000142 -0.000054 -0.000060 Ang= -0.02 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) = -311.979527175 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023625287 0.008194474 0.011545272 2 6 0.000001920 0.000019518 -0.000128171 3 6 0.000042518 -0.000060107 -0.000029168 4 6 -0.000044120 0.000103325 0.000054358 5 6 -0.000030479 -0.000029106 -0.000046325 6 6 0.023614235 -0.008196314 -0.011405335 7 1 0.000001491 0.000006169 -0.000012896 8 6 -0.000004393 0.000028564 0.000005569 9 1 -0.000003313 -0.000000568 0.000004262 10 1 -0.000001601 -0.000007594 0.000000940 11 1 -0.000009392 -0.000009320 0.000005704 12 1 0.000018050 0.000006479 0.000010148 13 1 -0.000000832 -0.000005667 0.000001067 14 1 -0.000000649 -0.000024667 0.000024552 15 1 0.000000469 -0.000000897 -0.000004208 16 6 -0.000014772 0.000009158 0.000002136 17 1 0.000001647 -0.000007043 -0.000009272 18 1 -0.000000964 -0.000001319 -0.000004443 19 1 -0.000001436 0.000002080 0.000015808 20 1 0.000056908 -0.000027165 -0.000030000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023625287 RMS 0.005022519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026670345 RMS 0.002988479 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 19 out of 21 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= -7.13D-07 DEPred=-8.19D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.87D-02 DXMaxT set to 1.44D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00124 0.00557 0.00760 0.01448 0.01892 Eigenvalues --- 0.02113 0.02246 0.02527 0.02739 0.03155 Eigenvalues --- 0.03538 0.05849 0.06624 0.06779 0.07094 Eigenvalues --- 0.07284 0.12342 0.13048 0.13346 0.13982 Eigenvalues --- 0.14721 0.15009 0.15166 0.15722 0.16022 Eigenvalues --- 0.16278 0.16523 0.16794 0.18914 0.19980 Eigenvalues --- 0.20988 0.22039 0.24696 0.29334 0.29951 Eigenvalues --- 0.32833 0.33279 0.33859 0.34056 0.34118 Eigenvalues --- 0.34387 0.34491 0.34557 0.35042 0.35054 Eigenvalues --- 0.35099 0.35208 0.40858 0.43483 0.44388 Eigenvalues --- 0.45686 0.52053 0.646521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.19225177D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53632 0.54201 -0.07834 Iteration 1 RMS(Cart)= 0.00125609 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57937 -0.00026 0.00002 -0.00014 -0.00012 2.57924 R2 4.63172 0.02667 -0.00000 0.00000 -0.00000 4.63172 R3 2.85322 0.00001 -0.00005 0.00007 0.00002 2.85324 R4 2.02042 0.00003 0.00023 -0.00028 -0.00005 2.02037 R5 2.71531 0.00046 -0.00005 -0.00014 -0.00019 2.71512 R6 2.06725 -0.00000 -0.00002 0.00004 0.00001 2.06726 R7 2.59753 0.00069 0.00011 -0.00017 -0.00006 2.59747 R8 2.05931 0.00001 0.00002 -0.00000 0.00001 2.05933 R9 2.71122 0.00041 -0.00008 0.00001 -0.00007 2.71115 R10 2.05949 -0.00000 0.00002 -0.00002 -0.00000 2.05949 R11 2.57808 -0.00011 0.00070 -0.00076 -0.00005 2.57802 R12 2.06555 0.00000 0.00003 -0.00003 -0.00001 2.06554 R13 2.06509 0.00000 -0.00000 0.00000 -0.00000 2.06509 R14 2.86584 -0.00000 -0.00006 0.00014 0.00007 2.86591 R15 2.07308 0.00000 -0.00002 0.00004 0.00002 2.07310 R16 2.06640 -0.00001 0.00002 -0.00004 -0.00002 2.06638 R17 2.07689 -0.00001 0.00003 -0.00006 -0.00003 2.07686 R18 2.07531 0.00001 -0.00005 0.00007 0.00002 2.07533 R19 2.07030 -0.00000 0.00000 -0.00003 -0.00002 2.07028 R20 2.07712 -0.00001 0.00002 -0.00001 0.00001 2.07713 A1 2.12233 -0.00001 0.00008 -0.00011 -0.00003 2.12230 A2 2.10267 0.00000 -0.00048 0.00077 0.00030 2.10297 A3 1.99179 0.00002 0.00030 -0.00044 -0.00014 1.99165 A4 2.23011 0.00129 -0.00033 0.00061 0.00028 2.23039 A5 2.04664 -0.00061 0.00012 -0.00033 -0.00021 2.04643 A6 1.98703 -0.00062 0.00020 -0.00029 -0.00008 1.98695 A7 2.15583 0.00233 0.00011 0.00009 0.00020 2.15602 A8 2.04184 -0.00115 0.00009 -0.00026 -0.00016 2.04167 A9 2.04350 -0.00115 -0.00010 0.00008 -0.00003 2.04347 A10 2.11649 0.00227 0.00029 -0.00032 -0.00004 2.11645 A11 2.05292 -0.00118 -0.00023 0.00031 0.00009 2.05300 A12 2.08183 -0.00105 -0.00001 -0.00010 -0.00011 2.08172 A13 2.16840 0.00089 0.00016 -0.00012 0.00004 2.16844 A14 2.02526 -0.00046 -0.00009 0.00007 -0.00002 2.02524 A15 2.07153 -0.00036 -0.00001 0.00007 0.00005 2.07158 A16 2.03288 0.00001 0.00006 0.00004 0.00010 2.03298 A17 2.14376 -0.00001 -0.00009 -0.00000 -0.00009 2.14367 A18 1.97585 -0.00000 -0.00004 0.00005 0.00002 1.97586 A19 1.97721 -0.00000 -0.00005 0.00006 0.00001 1.97722 A20 1.95833 -0.00000 -0.00000 -0.00005 -0.00005 1.95827 A21 1.88701 -0.00001 0.00008 -0.00007 0.00001 1.88701 A22 1.90187 0.00000 -0.00002 0.00002 0.00001 1.90188 A23 1.85731 0.00001 0.00002 -0.00004 -0.00002 1.85729 A24 1.87669 0.00001 -0.00003 0.00007 0.00005 1.87673 A25 1.93471 -0.00000 0.00010 -0.00010 -0.00000 1.93470 A26 1.95107 0.00000 -0.00001 0.00005 0.00004 1.95110 A27 1.95177 0.00000 -0.00003 -0.00010 -0.00013 1.95164 A28 1.87345 -0.00000 0.00002 0.00011 0.00013 1.87359 A29 1.85788 0.00000 0.00005 0.00003 0.00008 1.85796 A30 1.89073 -0.00001 -0.00012 0.00001 -0.00012 1.89061 D1 2.82909 0.00012 -0.00021 0.00033 0.00011 2.82920 D2 -0.08773 -0.00008 -0.00019 0.00039 0.00020 -0.08753 D3 -0.71843 0.00013 -0.00043 0.00089 0.00046 -0.71796 D4 2.64794 -0.00006 -0.00041 0.00096 0.00055 2.64849 D5 -2.24831 0.00000 -0.00383 0.00003 -0.00380 -2.25211 D6 -0.15885 0.00000 -0.00374 0.00013 -0.00361 -0.16246 D7 1.96462 -0.00000 -0.00393 0.00011 -0.00382 1.96079 D8 1.27539 -0.00001 -0.00346 -0.00076 -0.00423 1.27116 D9 -2.91834 -0.00001 -0.00338 -0.00066 -0.00403 -2.92237 D10 -0.79487 -0.00002 -0.00357 -0.00068 -0.00424 -0.79912 D11 -0.66740 -0.00027 0.00020 0.00086 0.00105 -0.66635 D12 2.79114 -0.00014 -0.00014 0.00119 0.00104 2.79218 D13 2.25584 -0.00008 0.00017 0.00078 0.00095 2.25679 D14 -0.56881 0.00004 -0.00017 0.00111 0.00094 -0.56787 D15 0.09738 0.00019 -0.00089 0.00040 -0.00049 0.09689 D16 -2.77336 0.00021 -0.00108 0.00086 -0.00022 -2.77358 D17 2.92175 0.00006 -0.00051 0.00001 -0.00050 2.92125 D18 0.05101 0.00008 -0.00071 0.00047 -0.00023 0.05078 D19 0.82862 0.00047 -0.00019 0.00015 -0.00004 0.82859 D20 -2.10696 0.00013 -0.00050 0.00008 -0.00043 -2.10739 D21 -2.58822 0.00045 -0.00002 -0.00026 -0.00028 -2.58850 D22 0.75938 0.00010 -0.00034 -0.00033 -0.00067 0.75872 D23 -2.88248 -0.00019 0.00068 -0.00073 -0.00005 -2.88253 D24 0.82293 -0.00020 0.00083 -0.00093 -0.00010 0.82282 D25 0.04804 0.00016 0.00100 -0.00066 0.00034 0.04838 D26 -2.52974 0.00015 0.00115 -0.00086 0.00029 -2.52945 D27 -2.77030 0.00001 0.00034 0.00012 0.00046 -2.76984 D28 -0.60766 0.00001 0.00027 0.00016 0.00044 -0.60723 D29 1.45898 0.00001 0.00029 0.00018 0.00047 1.45945 D30 0.91871 -0.00000 0.00045 -0.00007 0.00038 0.91909 D31 3.08134 -0.00001 0.00039 -0.00003 0.00036 3.08170 D32 -1.13520 -0.00000 0.00040 -0.00001 0.00039 -1.13481 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005441 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-2.280512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410348 -0.214201 0.050969 2 6 0 0.016032 0.163405 1.291331 3 6 0 1.346107 0.531704 1.690821 4 6 0 2.479331 -0.086084 1.218116 5 6 0 2.409758 -1.081689 0.187468 6 6 0 1.696764 -0.942661 -0.967277 7 1 0 1.522745 -1.853669 -1.545199 8 6 0 1.756199 0.306839 -1.824723 9 1 0 0.886908 0.422229 -2.483896 10 1 0 1.870705 1.214206 -1.225327 11 1 0 2.635002 0.230038 -2.480215 12 1 0 2.802339 -2.068421 0.446252 13 1 0 3.388967 0.003933 1.811581 14 1 0 1.443818 1.113908 2.606815 15 1 0 -0.665589 -0.009164 2.129381 16 6 0 -1.716589 -0.944820 -0.148126 17 1 0 -1.570388 -1.848797 -0.754368 18 1 0 -2.156592 -1.258285 0.804950 19 1 0 -2.452726 -0.327509 -0.682169 20 1 0 -0.054745 0.290521 -0.821870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364876 0.000000 3 C 2.516074 1.436779 0.000000 4 C 3.119118 2.476983 1.374522 0.000000 5 C 2.953670 2.915252 2.448359 1.434680 0.000000 6 C 2.451000 3.024823 3.059771 2.474283 1.364230 7 H 2.995405 3.792713 4.024057 3.416917 2.094010 8 C 2.912667 3.571911 3.546518 3.152170 2.530625 9 H 2.917783 3.883009 4.201323 4.061907 3.423015 10 H 2.978672 3.298115 3.040549 2.834007 2.749128 11 H 3.984771 4.592168 4.376048 3.715080 2.981257 12 H 3.730381 3.668612 3.229585 2.151689 1.093037 13 H 4.193106 3.416545 2.113387 1.089835 2.185216 14 H 3.425516 2.161602 1.089749 2.107310 3.406895 15 H 2.104040 1.093945 2.128801 3.275186 3.791978 16 C 1.509869 2.510414 3.865482 4.495530 4.142232 17 H 2.160130 3.278807 4.489062 4.837156 4.161378 18 H 2.169785 2.641603 4.032087 4.799640 4.611292 19 H 2.172933 3.198511 4.560752 5.290988 4.996879 20 H 1.069133 2.118204 2.886896 3.274892 2.995913 6 7 8 9 10 6 C 0.000000 7 H 1.092800 0.000000 8 C 1.516574 2.190988 0.000000 9 H 2.195206 2.542667 1.097038 0.000000 10 H 2.179203 3.104071 1.093482 1.782998 0.000000 11 H 2.131782 2.540316 1.099028 1.758632 1.768469 12 H 2.118418 2.376838 3.448709 4.296276 3.799706 13 H 3.388457 4.266315 3.997548 4.988626 3.604537 14 H 4.131294 5.104113 4.515249 5.167583 3.857151 15 H 4.005174 4.657633 4.647564 4.886580 4.379896 16 C 3.510269 3.642952 4.054366 3.755374 4.323244 17 H 3.397160 3.192633 4.105923 3.766580 4.630865 18 H 4.253088 4.406268 4.967366 4.785763 5.143380 19 H 4.204517 4.344922 4.407139 3.868007 4.622117 20 H 2.147013 2.758483 2.070144 1.914781 2.173322 11 12 13 14 15 11 H 0.000000 12 H 3.724933 0.000000 13 H 4.363382 2.550080 0.000000 14 H 5.298870 4.079318 2.376562 0.000000 15 H 5.674460 4.370354 4.067013 2.436972 0.000000 16 C 5.074965 4.694302 5.550431 4.670785 2.677142 17 H 4.998540 4.539875 5.883188 5.400057 3.538209 18 H 5.997232 5.037458 5.775788 4.673004 2.353191 19 H 5.424832 5.649763 6.360347 5.298882 3.346642 20 H 3.160460 3.916078 4.344692 3.831388 3.028667 16 17 18 19 20 16 C 0.000000 17 H 1.098216 0.000000 18 H 1.095544 1.767431 0.000000 19 H 1.099169 1.760128 1.779203 0.000000 20 H 2.177550 2.622673 3.076216 2.480280 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5006357 1.8278024 1.2832543 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0873557962 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000041 -0.000046 -0.000130 Rot= 1.000000 0.000037 0.000017 -0.000008 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) = -311.979527422 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023644207 0.008175788 0.011465494 2 6 -0.000028415 -0.000011795 -0.000062144 3 6 0.000064477 -0.000012431 -0.000004411 4 6 -0.000018934 0.000070613 0.000060128 5 6 0.000002341 -0.000035322 -0.000045096 6 6 0.023618841 -0.008181022 -0.011442625 7 1 0.000005495 0.000005663 -0.000010526 8 6 -0.000004261 0.000006217 0.000004607 9 1 0.000005664 0.000002159 -0.000001342 10 1 -0.000003693 -0.000002472 0.000002298 11 1 0.000000542 -0.000009542 0.000003065 12 1 0.000006723 0.000000828 0.000012675 13 1 -0.000006462 -0.000003021 0.000009496 14 1 0.000005032 -0.000008818 0.000008810 15 1 0.000003636 0.000001261 -0.000002336 16 6 -0.000003739 0.000003358 0.000007394 17 1 -0.000003584 0.000004441 0.000001668 18 1 -0.000002431 -0.000002636 -0.000002700 19 1 -0.000005987 -0.000001946 -0.000003015 20 1 0.000008959 -0.000001323 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.023644207 RMS 0.005021760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026722057 RMS 0.002994210 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.47D-07 DEPred=-2.28D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.01D-02 DXMaxT set to 1.44D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00135 0.00551 0.00757 0.01373 0.01930 Eigenvalues --- 0.02106 0.02289 0.02505 0.02602 0.03111 Eigenvalues --- 0.03560 0.05281 0.06622 0.06786 0.07086 Eigenvalues --- 0.07285 0.12302 0.12913 0.13348 0.13968 Eigenvalues --- 0.14713 0.15016 0.15115 0.15726 0.15987 Eigenvalues --- 0.16279 0.16517 0.16850 0.19013 0.20051 Eigenvalues --- 0.20986 0.22039 0.24442 0.29220 0.30093 Eigenvalues --- 0.32861 0.33281 0.33847 0.34053 0.34117 Eigenvalues --- 0.34407 0.34498 0.34557 0.35026 0.35051 Eigenvalues --- 0.35088 0.35232 0.39914 0.43546 0.44694 Eigenvalues --- 0.46180 0.54138 0.644301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.21314826D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31553 -0.12195 -0.19015 -0.00343 Iteration 1 RMS(Cart)= 0.00072516 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57924 -0.00019 0.00005 -0.00015 -0.00010 2.57914 R2 4.63172 0.02672 0.00000 0.00000 0.00000 4.63172 R3 2.85324 0.00001 0.00002 0.00004 0.00006 2.85330 R4 2.02037 0.00000 -0.00009 0.00006 -0.00003 2.02034 R5 2.71512 0.00051 -0.00012 0.00014 0.00002 2.71514 R6 2.06726 -0.00000 0.00001 -0.00001 -0.00000 2.06725 R7 2.59747 0.00072 0.00003 -0.00014 -0.00011 2.59736 R8 2.05933 0.00000 -0.00000 0.00001 0.00001 2.05934 R9 2.71115 0.00043 -0.00007 0.00015 0.00008 2.71123 R10 2.05949 -0.00000 -0.00001 0.00000 -0.00000 2.05949 R11 2.57802 -0.00007 -0.00015 0.00022 0.00007 2.57809 R12 2.06554 0.00000 -0.00002 0.00002 0.00000 2.06554 R13 2.06509 -0.00000 0.00000 -0.00001 -0.00000 2.06509 R14 2.86591 -0.00001 0.00004 -0.00003 0.00001 2.86592 R15 2.07310 -0.00000 0.00002 -0.00002 -0.00000 2.07310 R16 2.06638 -0.00000 -0.00001 -0.00000 -0.00001 2.06637 R17 2.07686 -0.00000 -0.00001 0.00000 -0.00001 2.07685 R18 2.07533 -0.00000 0.00002 -0.00002 -0.00000 2.07532 R19 2.07028 -0.00000 -0.00001 0.00001 -0.00000 2.07028 R20 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 A1 2.12230 -0.00001 -0.00006 -0.00003 -0.00009 2.12221 A2 2.10297 0.00000 0.00031 -0.00007 0.00024 2.10321 A3 1.99165 0.00001 -0.00018 0.00012 -0.00007 1.99158 A4 2.23039 0.00129 0.00024 0.00014 0.00038 2.23077 A5 2.04643 -0.00060 -0.00015 -0.00007 -0.00022 2.04621 A6 1.98695 -0.00063 -0.00007 -0.00011 -0.00017 1.98677 A7 2.15602 0.00231 0.00008 0.00000 0.00008 2.15610 A8 2.04167 -0.00114 -0.00010 -0.00002 -0.00011 2.04156 A9 2.04347 -0.00114 0.00001 -0.00002 -0.00001 2.04346 A10 2.11645 0.00227 -0.00008 -0.00003 -0.00011 2.11634 A11 2.05300 -0.00119 0.00011 -0.00007 0.00005 2.05305 A12 2.08172 -0.00104 -0.00004 0.00008 0.00004 2.08176 A13 2.16844 0.00090 -0.00010 -0.00001 -0.00011 2.16833 A14 2.02524 -0.00047 0.00007 -0.00011 -0.00004 2.02521 A15 2.07158 -0.00037 0.00003 0.00012 0.00015 2.07173 A16 2.03298 0.00001 0.00000 0.00008 0.00008 2.03306 A17 2.14367 -0.00002 0.00000 -0.00013 -0.00013 2.14353 A18 1.97586 -0.00000 0.00003 -0.00005 -0.00002 1.97584 A19 1.97722 0.00001 0.00001 0.00003 0.00004 1.97726 A20 1.95827 -0.00000 -0.00002 0.00002 0.00000 1.95827 A21 1.88701 -0.00002 0.00002 -0.00011 -0.00009 1.88692 A22 1.90188 -0.00000 -0.00001 0.00002 0.00001 1.90188 A23 1.85729 0.00000 -0.00001 -0.00000 -0.00002 1.85728 A24 1.87673 0.00001 0.00002 0.00004 0.00006 1.87680 A25 1.93470 0.00000 -0.00003 -0.00000 -0.00003 1.93468 A26 1.95110 0.00000 0.00003 0.00002 0.00004 1.95115 A27 1.95164 0.00001 -0.00004 0.00006 0.00002 1.95166 A28 1.87359 -0.00000 0.00004 -0.00006 -0.00002 1.87357 A29 1.85796 -0.00001 -0.00002 -0.00000 -0.00002 1.85794 A30 1.89061 -0.00000 0.00002 -0.00002 -0.00000 1.89061 D1 2.82920 0.00011 0.00003 -0.00025 -0.00022 2.82898 D2 -0.08753 -0.00009 -0.00009 -0.00005 -0.00014 -0.08766 D3 -0.71796 0.00011 0.00017 -0.00016 0.00000 -0.71796 D4 2.64849 -0.00009 0.00004 0.00004 0.00008 2.64858 D5 -2.25211 -0.00000 0.00022 0.00003 0.00025 -2.25186 D6 -0.16246 -0.00000 0.00028 -0.00004 0.00024 -0.16222 D7 1.96079 0.00000 0.00029 -0.00001 0.00028 1.96108 D8 1.27116 0.00000 -0.00001 -0.00001 -0.00002 1.27114 D9 -2.92237 -0.00000 0.00004 -0.00008 -0.00004 -2.92240 D10 -0.79912 0.00000 0.00006 -0.00005 0.00001 -0.79911 D11 -0.66635 -0.00030 0.00046 -0.00000 0.00045 -0.66589 D12 2.79218 -0.00015 0.00051 0.00012 0.00063 2.79281 D13 2.25679 -0.00012 0.00057 -0.00020 0.00037 2.25716 D14 -0.56787 0.00003 0.00062 -0.00007 0.00055 -0.56733 D15 0.09689 0.00022 0.00024 -0.00002 0.00022 0.09711 D16 -2.77358 0.00024 0.00028 0.00004 0.00032 -2.77326 D17 2.92125 0.00007 0.00018 -0.00015 0.00003 2.92127 D18 0.05078 0.00010 0.00021 -0.00009 0.00012 0.05090 D19 0.82859 0.00050 -0.00012 -0.00012 -0.00024 0.82835 D20 -2.10739 0.00016 -0.00017 -0.00012 -0.00029 -2.10767 D21 -2.58850 0.00046 -0.00013 -0.00020 -0.00033 -2.58883 D22 0.75872 0.00012 -0.00018 -0.00020 -0.00038 0.75833 D23 -2.88253 -0.00018 -0.00013 -0.00024 -0.00036 -2.88289 D24 0.82282 -0.00017 -0.00021 -0.00001 -0.00022 0.82260 D25 0.04838 0.00017 -0.00007 -0.00026 -0.00033 0.04805 D26 -2.52945 0.00017 -0.00015 -0.00003 -0.00019 -2.52964 D27 -2.76984 -0.00001 0.00000 -0.00040 -0.00040 -2.77024 D28 -0.60723 -0.00000 -0.00003 -0.00033 -0.00036 -0.60759 D29 1.45945 -0.00000 0.00000 -0.00034 -0.00034 1.45911 D30 0.91909 -0.00000 -0.00007 -0.00022 -0.00029 0.91880 D31 3.08170 0.00000 -0.00010 -0.00015 -0.00025 3.08145 D32 -1.13481 0.00000 -0.00007 -0.00016 -0.00023 -1.13504 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-4.257199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410466 -0.214578 0.050699 2 6 0 0.016151 0.163624 1.290740 3 6 0 1.346241 0.531706 1.690408 4 6 0 2.479431 -0.086292 1.218063 5 6 0 2.409808 -1.081853 0.187320 6 6 0 1.696864 -0.942526 -0.967462 7 1 0 1.522959 -1.853315 -1.545761 8 6 0 1.756469 0.307286 -1.824452 9 1 0 0.887464 0.422795 -2.483981 10 1 0 1.870601 1.214454 -1.224699 11 1 0 2.635557 0.230740 -2.479583 12 1 0 2.802295 -2.068625 0.446096 13 1 0 3.388897 0.003396 1.811834 14 1 0 1.443805 1.113875 2.606447 15 1 0 -0.665606 -0.008290 2.128813 16 6 0 -1.716947 -0.945031 -0.147670 17 1 0 -1.571012 -1.849541 -0.753177 18 1 0 -2.156971 -1.257623 0.805681 19 1 0 -2.452980 -0.327999 -0.682182 20 1 0 -0.054865 0.289279 -0.822620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364822 0.000000 3 C 2.516268 1.436788 0.000000 4 C 3.119407 2.476992 1.374464 0.000000 5 C 2.953774 2.915192 2.448269 1.434719 0.000000 6 C 2.451000 3.024540 3.059505 2.474281 1.364267 7 H 2.995375 3.792657 4.023971 3.417006 2.094093 8 C 2.912755 3.571242 3.545827 3.151900 2.530570 9 H 2.918128 3.882637 4.200935 4.061853 3.423061 10 H 2.978597 3.297068 3.039563 2.833672 2.749104 11 H 3.984833 4.591419 4.375127 3.714494 2.980979 12 H 3.730371 3.668645 3.229571 2.151702 1.093037 13 H 4.193360 3.416523 2.113362 1.089833 2.185274 14 H 3.425632 2.161541 1.089755 2.107257 3.406840 15 H 2.103855 1.093944 2.128690 3.275180 3.792111 16 C 1.509902 2.510332 3.865541 4.495803 4.142589 17 H 2.160136 3.278645 4.489077 4.837450 4.161827 18 H 2.169843 2.641530 4.031989 4.799823 4.611804 19 H 2.172980 3.198550 4.560960 5.291317 4.997104 20 H 1.069117 2.118283 2.887417 3.275377 2.995763 6 7 8 9 10 6 C 0.000000 7 H 1.092798 0.000000 8 C 1.516580 2.190979 0.000000 9 H 2.195235 2.542594 1.097037 0.000000 10 H 2.179202 3.104053 1.093474 1.782995 0.000000 11 H 2.131715 2.540312 1.099023 1.758616 1.768499 12 H 2.118543 2.377089 3.448781 4.296406 3.799766 13 H 3.388544 4.266443 3.997467 4.988695 3.604499 14 H 4.131059 5.104048 4.514555 5.167161 3.856157 15 H 4.005119 4.657941 4.646971 4.886279 4.378754 16 C 3.510864 3.643710 4.055184 3.756628 4.323640 17 H 3.398176 3.193878 4.107513 3.768726 4.631964 18 H 4.253865 4.407495 4.968053 4.786885 5.143437 19 H 4.204787 4.345164 4.407702 3.868946 4.622428 20 H 2.146363 2.757384 2.070005 1.914662 2.173714 11 12 13 14 15 11 H 0.000000 12 H 3.724846 0.000000 13 H 4.362965 2.550022 0.000000 14 H 5.297915 4.079328 2.376543 0.000000 15 H 5.673810 4.370681 4.066891 2.436597 0.000000 16 C 5.075879 4.694525 5.550568 4.670611 2.676784 17 H 5.000326 4.540051 5.883311 5.399817 3.537772 18 H 5.998042 5.037990 5.775739 4.672510 2.352802 19 H 5.425500 5.649842 6.360618 5.298963 3.346432 20 H 3.160272 3.915701 4.345293 3.832032 3.028615 16 17 18 19 20 16 C 0.000000 17 H 1.098214 0.000000 18 H 1.095542 1.767414 0.000000 19 H 1.099171 1.760114 1.779202 0.000000 20 H 2.177520 2.622608 3.076218 2.480265 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5011202 1.8273712 1.2832692 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.0877389596 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000038 -0.000037 -0.000112 Rot= 1.000000 -0.000008 -0.000008 -0.000005 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) = -311.979527464 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023672170 0.008165601 0.011417750 2 6 -0.000025114 -0.000003942 0.000001846 3 6 0.000027380 0.000009013 0.000014535 4 6 -0.000001495 0.000013624 0.000020467 5 6 -0.000007621 -0.000012970 -0.000047233 6 6 0.023670758 -0.008185205 -0.011411947 7 1 -0.000001049 0.000001689 -0.000000138 8 6 0.000001051 0.000001436 0.000003210 9 1 0.000001152 0.000001227 0.000001571 10 1 -0.000001567 0.000000317 -0.000000357 11 1 0.000001789 -0.000001499 -0.000000207 12 1 0.000002595 0.000000185 -0.000000463 13 1 -0.000002819 0.000001463 0.000001982 14 1 0.000002482 -0.000002557 0.000000556 15 1 0.000003999 0.000001807 0.000003036 16 6 0.000005529 0.000005428 0.000002097 17 1 -0.000002117 0.000001996 -0.000000095 18 1 0.000000231 -0.000000627 -0.000000249 19 1 -0.000002782 -0.000000104 -0.000002043 20 1 -0.000000234 0.000003117 -0.000004319 ------------------------------------------------------------------- Cartesian Forces: Max 0.023672170 RMS 0.005024861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026738201 RMS 0.002995994 Search for a local minimum. Step number 6 out of a maximum of 92 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.20D-08 DEPred=-4.26D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.80D-03 DXMaxT set to 1.44D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00136 0.00533 0.00737 0.01456 0.01909 Eigenvalues --- 0.02113 0.02240 0.02465 0.02665 0.03192 Eigenvalues --- 0.03575 0.04953 0.06622 0.06779 0.07084 Eigenvalues --- 0.07287 0.12281 0.12761 0.13338 0.13894 Eigenvalues --- 0.14740 0.15010 0.15199 0.15725 0.15944 Eigenvalues --- 0.16283 0.16508 0.16769 0.18969 0.20047 Eigenvalues --- 0.20977 0.22031 0.25179 0.29334 0.30205 Eigenvalues --- 0.32940 0.33282 0.33809 0.34046 0.34115 Eigenvalues --- 0.34413 0.34540 0.34636 0.34909 0.35052 Eigenvalues --- 0.35073 0.35284 0.37108 0.43723 0.44509 Eigenvalues --- 0.49253 0.54866 0.657941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.44129715D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.08836 -0.03584 -0.05252 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012320 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57914 -0.00013 -0.00002 0.00006 0.00005 2.57919 R2 4.63172 0.02674 -0.00000 0.00000 -0.00000 4.63172 R3 2.85330 -0.00000 0.00001 -0.00001 -0.00000 2.85330 R4 2.02034 0.00000 -0.00001 0.00002 0.00002 2.02036 R5 2.71514 0.00051 -0.00001 0.00005 0.00004 2.71517 R6 2.06725 -0.00000 0.00000 -0.00000 -0.00000 2.06725 R7 2.59736 0.00077 -0.00001 0.00000 -0.00001 2.59735 R8 2.05934 -0.00000 0.00000 -0.00000 0.00000 2.05934 R9 2.71123 0.00039 0.00000 0.00005 0.00006 2.71128 R10 2.05949 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R11 2.57809 -0.00013 0.00000 -0.00005 -0.00005 2.57804 R12 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R13 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R14 2.86592 -0.00000 0.00000 -0.00000 0.00000 2.86592 R15 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 R16 2.06637 -0.00000 -0.00000 0.00000 -0.00000 2.06636 R17 2.07685 0.00000 -0.00000 0.00001 0.00000 2.07686 R18 2.07532 -0.00000 0.00000 -0.00001 -0.00001 2.07532 R19 2.07028 0.00000 -0.00000 0.00000 0.00000 2.07028 R20 2.07713 0.00000 0.00000 0.00000 0.00001 2.07714 A1 2.12221 -0.00000 -0.00001 -0.00000 -0.00001 2.12220 A2 2.10321 0.00000 0.00004 -0.00004 -0.00000 2.10321 A3 1.99158 -0.00000 -0.00001 0.00001 -0.00001 1.99158 A4 2.23077 0.00126 0.00005 -0.00003 0.00002 2.23078 A5 2.04621 -0.00058 -0.00003 0.00006 0.00003 2.04624 A6 1.98677 -0.00063 -0.00002 -0.00003 -0.00005 1.98672 A7 2.15610 0.00230 0.00002 0.00001 0.00002 2.15612 A8 2.04156 -0.00114 -0.00002 0.00001 -0.00000 2.04155 A9 2.04346 -0.00114 -0.00000 -0.00002 -0.00002 2.04344 A10 2.11634 0.00228 -0.00001 0.00004 0.00003 2.11637 A11 2.05305 -0.00120 0.00001 -0.00004 -0.00003 2.05302 A12 2.08176 -0.00105 -0.00000 -0.00001 -0.00001 2.08176 A13 2.16833 0.00090 -0.00001 0.00003 0.00002 2.16835 A14 2.02521 -0.00045 -0.00000 -0.00004 -0.00004 2.02516 A15 2.07173 -0.00038 0.00002 0.00000 0.00002 2.07175 A16 2.03306 0.00000 0.00001 0.00001 0.00002 2.03308 A17 2.14353 -0.00001 -0.00002 -0.00003 -0.00005 2.14348 A18 1.97584 0.00000 -0.00000 -0.00001 -0.00001 1.97584 A19 1.97726 0.00000 0.00000 0.00001 0.00001 1.97727 A20 1.95827 0.00000 -0.00000 0.00000 0.00000 1.95828 A21 1.88692 -0.00000 -0.00001 -0.00001 -0.00002 1.88690 A22 1.90188 -0.00000 0.00000 -0.00001 -0.00001 1.90188 A23 1.85728 0.00000 -0.00000 0.00001 0.00001 1.85728 A24 1.87680 0.00000 0.00001 0.00000 0.00001 1.87681 A25 1.93468 0.00000 -0.00000 0.00000 -0.00000 1.93468 A26 1.95115 -0.00000 0.00001 -0.00000 0.00000 1.95115 A27 1.95166 0.00000 -0.00000 0.00002 0.00002 1.95168 A28 1.87357 -0.00000 0.00001 -0.00001 -0.00001 1.87356 A29 1.85794 -0.00000 0.00000 -0.00002 -0.00001 1.85793 A30 1.89061 -0.00000 -0.00001 0.00000 -0.00000 1.89061 D1 2.82898 0.00010 -0.00001 0.00002 0.00000 2.82898 D2 -0.08766 -0.00010 -0.00000 0.00004 0.00004 -0.08762 D3 -0.71796 0.00010 0.00002 -0.00007 -0.00005 -0.71801 D4 2.64858 -0.00010 0.00004 -0.00005 -0.00001 2.64857 D5 -2.25186 -0.00000 -0.00018 -0.00005 -0.00022 -2.25209 D6 -0.16222 -0.00000 -0.00017 -0.00006 -0.00023 -0.16245 D7 1.96108 -0.00000 -0.00018 -0.00004 -0.00022 1.96086 D8 1.27114 0.00000 -0.00022 0.00005 -0.00017 1.27096 D9 -2.92240 -0.00000 -0.00022 0.00003 -0.00018 -2.92259 D10 -0.79911 0.00000 -0.00022 0.00005 -0.00017 -0.79928 D11 -0.66589 -0.00031 0.00010 -0.00001 0.00009 -0.66581 D12 2.79281 -0.00017 0.00011 -0.00000 0.00011 2.79292 D13 2.25716 -0.00012 0.00008 -0.00003 0.00006 2.25721 D14 -0.56733 0.00002 0.00010 -0.00002 0.00008 -0.56725 D15 0.09711 0.00021 -0.00001 -0.00005 -0.00006 0.09705 D16 -2.77326 0.00024 0.00002 -0.00004 -0.00003 -2.77329 D17 2.92127 0.00006 -0.00002 -0.00005 -0.00008 2.92120 D18 0.05090 0.00009 -0.00000 -0.00004 -0.00004 0.05086 D19 0.82835 0.00050 -0.00002 -0.00011 -0.00013 0.82822 D20 -2.10767 0.00016 -0.00005 -0.00006 -0.00011 -2.10778 D21 -2.58883 0.00046 -0.00004 -0.00012 -0.00017 -2.58899 D22 0.75833 0.00012 -0.00007 -0.00007 -0.00014 0.75819 D23 -2.88289 -0.00017 -0.00003 0.00011 0.00008 -2.88281 D24 0.82260 -0.00017 -0.00003 0.00018 0.00015 0.82275 D25 0.04805 0.00017 -0.00001 0.00006 0.00004 0.04809 D26 -2.52964 0.00017 -0.00000 0.00012 0.00012 -2.52952 D27 -2.77024 -0.00000 -0.00001 -0.00011 -0.00012 -2.77036 D28 -0.60759 -0.00000 -0.00001 -0.00011 -0.00012 -0.60770 D29 1.45911 -0.00000 -0.00001 -0.00011 -0.00012 1.45899 D30 0.91880 0.00000 -0.00001 -0.00005 -0.00005 0.91874 D31 3.08145 -0.00000 -0.00000 -0.00005 -0.00005 3.08140 D32 -1.13504 0.00000 -0.00000 -0.00005 -0.00005 -1.13509 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.623276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3648 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.451 -DE/DX = 0.0267 ! ! R3 R(1,16) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0691 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4368 -DE/DX = 0.0005 ! ! R6 R(2,15) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3745 -DE/DX = 0.0008 ! ! R8 R(3,14) 1.0898 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4347 -DE/DX = 0.0004 ! ! R10 R(4,13) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3643 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.093 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5166 -DE/DX = 0.0 ! ! R15 R(8,9) 1.097 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0935 -DE/DX = 0.0 ! ! R17 R(8,11) 1.099 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0982 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.5938 -DE/DX = 0.0 ! ! A2 A(2,1,20) 120.505 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.1093 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.8136 -DE/DX = 0.0013 ! ! A5 A(1,2,15) 117.2394 -DE/DX = -0.0006 ! ! A6 A(3,2,15) 113.8338 -DE/DX = -0.0006 ! ! A7 A(2,3,4) 123.5354 -DE/DX = 0.0023 ! ! A8 A(2,3,14) 116.9726 -DE/DX = -0.0011 ! ! A9 A(4,3,14) 117.0819 -DE/DX = -0.0011 ! ! A10 A(3,4,5) 121.2575 -DE/DX = 0.0023 ! ! A11 A(3,4,13) 117.631 -DE/DX = -0.0012 ! ! A12 A(5,4,13) 119.2762 -DE/DX = -0.001 ! ! A13 A(4,5,6) 124.2362 -DE/DX = 0.0009 ! ! A14 A(4,5,12) 116.0358 -DE/DX = -0.0005 ! ! A15 A(6,5,12) 118.7012 -DE/DX = -0.0004 ! ! A16 A(5,6,7) 116.486 -DE/DX = 0.0 ! ! A17 A(5,6,8) 122.8154 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.2074 -DE/DX = 0.0 ! ! A19 A(6,8,9) 113.2884 -DE/DX = 0.0 ! ! A20 A(6,8,10) 112.2008 -DE/DX = 0.0 ! ! A21 A(6,8,11) 108.1127 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.9698 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.4141 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.5326 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.8487 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7925 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.8221 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.3474 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.4521 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3239 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 162.0887 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -5.0228 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -41.1362 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 151.7523 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -129.0222 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -9.2946 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 112.3613 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 72.8309 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -167.4415 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -45.7856 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -38.1529 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) 160.0161 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 129.3256 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -32.5054 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 5.5638 -DE/DX = 0.0002 ! ! D16 D(2,3,4,13) -158.8963 -DE/DX = 0.0002 ! ! D17 D(14,3,4,5) 167.3766 -DE/DX = 0.0001 ! ! D18 D(14,3,4,13) 2.9164 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 47.4611 -DE/DX = 0.0005 ! ! D20 D(3,4,5,12) -120.7608 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -148.3288 -DE/DX = 0.0005 ! ! D22 D(13,4,5,12) 43.4494 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -165.1774 -DE/DX = -0.0002 ! ! D24 D(4,5,6,8) 47.1317 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 2.753 -DE/DX = 0.0002 ! ! D26 D(12,5,6,8) -144.9379 -DE/DX = 0.0002 ! ! D27 D(5,6,8,9) -158.7231 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -34.8122 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 83.6008 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 52.6431 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 176.554 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -65.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02238427 RMS(Int)= 0.00176724 Iteration 2 RMS(Cart)= 0.00010182 RMS(Int)= 0.00176626 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00176626 Iteration 1 RMS(Cart)= 0.00064180 RMS(Int)= 0.00005060 Iteration 2 RMS(Cart)= 0.00001839 RMS(Int)= 0.00005130 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00005134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431697 -0.212549 0.056065 2 6 0 0.006187 0.160074 1.293601 3 6 0 1.339144 0.525465 1.689480 4 6 0 2.477253 -0.085814 1.216007 5 6 0 2.425612 -1.079208 0.181117 6 6 0 1.722734 -0.946836 -0.980394 7 1 0 1.564712 -1.858985 -1.561099 8 6 0 1.777017 0.304309 -1.835795 9 1 0 0.913434 0.410740 -2.503913 10 1 0 1.875045 1.212167 -1.234240 11 1 0 2.663422 0.238084 -2.482135 12 1 0 2.826454 -2.062199 0.441473 13 1 0 3.382986 0.008303 1.814775 14 1 0 1.436748 1.103554 2.608095 15 1 0 -0.670416 -0.014132 2.135368 16 6 0 -1.741366 -0.939527 -0.133852 17 1 0 -1.602557 -1.841957 -0.744114 18 1 0 -2.173797 -1.254948 0.822039 19 1 0 -2.480707 -0.318909 -0.659582 20 1 0 -0.082511 0.293850 -0.818383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364583 0.000000 3 C 2.519640 1.437708 0.000000 4 C 3.134249 2.484481 1.375911 0.000000 5 C 2.988470 2.937186 2.455718 1.435443 0.000000 6 C 2.501000 3.056606 3.072953 2.476861 1.364063 7 H 3.051495 3.828174 4.037666 3.418945 2.093924 8 C 2.953760 3.598578 3.559243 3.155317 2.530362 9 H 2.958269 3.912422 4.216508 4.065699 3.422867 10 H 3.002626 3.315043 3.050720 2.837450 2.748957 11 H 4.028063 4.617701 4.386191 3.716964 2.980725 12 H 3.766337 3.690329 3.235061 2.151266 1.093037 13 H 4.206381 3.420150 2.111977 1.089831 2.183594 14 H 3.425795 2.159757 1.089755 2.105981 3.410649 15 H 2.102345 1.093943 2.127983 3.279967 3.812988 16 C 1.509900 2.510117 3.867852 4.510842 4.181199 17 H 2.160132 3.278486 4.492290 4.854993 4.202854 18 H 2.169844 2.641399 4.032750 4.811897 4.647174 19 H 2.172994 3.198279 4.563147 5.305990 5.035553 20 H 1.069126 2.118075 2.892080 3.291699 3.029021 6 7 8 9 10 6 C 0.000000 7 H 1.092797 0.000000 8 C 1.516582 2.190976 0.000000 9 H 2.195243 2.542581 1.097035 0.000000 10 H 2.179204 3.104049 1.093473 1.782989 0.000000 11 H 2.131702 2.540309 1.099025 1.758620 1.768507 12 H 2.117532 2.375622 3.447844 4.295390 3.799299 13 H 3.388465 4.264904 3.999177 4.991163 3.608278 14 H 4.142842 5.116169 4.527995 5.185218 3.868778 15 H 4.037955 4.697143 4.675625 4.920572 4.397436 16 C 3.566045 3.716529 4.101556 3.806360 4.349606 17 H 3.451758 3.270985 4.149668 3.808116 4.654204 18 H 4.304260 4.474444 5.010419 4.833991 5.167985 19 H 4.262174 4.421536 4.460952 3.931175 4.652634 20 H 2.196465 2.810635 2.119689 1.961270 2.201879 11 12 13 14 15 11 H 0.000000 12 H 3.723622 0.000000 13 H 4.362797 2.546107 0.000000 14 H 5.306996 4.080138 2.369974 0.000000 15 H 5.700826 4.392262 4.066123 2.431631 0.000000 16 C 5.128680 4.738815 5.563678 4.668282 2.674444 17 H 5.054292 4.590235 5.901441 5.399140 3.535710 18 H 6.045279 5.079271 5.784390 4.667822 2.350449 19 H 5.485800 5.693623 6.372786 5.295995 3.343918 20 H 3.211126 3.949719 4.361734 3.834648 3.027397 16 17 18 19 20 16 C 0.000000 17 H 1.098211 0.000000 18 H 1.095542 1.767407 0.000000 19 H 1.099174 1.760105 1.779203 0.000000 20 H 2.177522 2.622542 3.076237 2.480329 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4942819 1.7990547 1.2660295 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.8677009781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000317 -0.000756 -0.001942 Rot= 1.000000 -0.000045 0.000058 0.000071 Ang= -0.01 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) = -311.981916000 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022926859 0.008635169 0.012377625 2 6 0.000087494 -0.001454165 -0.001347810 3 6 0.002238066 -0.000648756 -0.000527646 4 6 -0.001586689 0.001423109 0.001256563 5 6 -0.002511993 -0.000235298 -0.000515491 6 6 0.024158732 -0.007162810 -0.010919617 7 1 -0.000016884 -0.000028619 0.000061655 8 6 -0.002073951 0.000110661 0.000986515 9 1 -0.000200893 0.000064803 0.000210318 10 1 0.000006784 0.000047422 -0.000037099 11 1 -0.000066414 -0.000144201 0.000021392 12 1 -0.000270655 -0.000126486 0.000225033 13 1 0.000152711 0.000232679 -0.000105567 14 1 0.000062464 0.000169414 -0.000028251 15 1 0.000117371 -0.000347493 0.000144987 16 6 0.000144163 0.000218890 0.000030813 17 1 0.000062769 0.000014455 -0.000030514 18 1 0.000025416 0.000029469 0.000010672 19 1 -0.000018775 -0.000003813 -0.000056956 20 1 0.002617142 -0.000794430 -0.001756623 ------------------------------------------------------------------- Cartesian Forces: Max 0.024158732 RMS 0.005076866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022454397 RMS 0.002627507 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00136 0.00533 0.00737 0.01456 0.01909 Eigenvalues --- 0.02113 0.02239 0.02465 0.02665 0.03191 Eigenvalues --- 0.03575 0.04953 0.06622 0.06779 0.07084 Eigenvalues --- 0.07287 0.12283 0.12761 0.13338 0.13896 Eigenvalues --- 0.14741 0.15013 0.15200 0.15725 0.15944 Eigenvalues --- 0.16284 0.16508 0.16769 0.18969 0.20048 Eigenvalues --- 0.20978 0.22032 0.25180 0.29334 0.30205 Eigenvalues --- 0.32940 0.33282 0.33809 0.34046 0.34115 Eigenvalues --- 0.34413 0.34541 0.34635 0.34909 0.35052 Eigenvalues --- 0.35073 0.35284 0.37108 0.43723 0.44510 Eigenvalues --- 0.49253 0.54864 0.657931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.88275449D-04 EMin= 1.36003571D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03619238 RMS(Int)= 0.00074637 Iteration 2 RMS(Cart)= 0.00091711 RMS(Int)= 0.00011010 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00011010 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57869 -0.00132 0.00000 -0.00934 -0.00934 2.56935 R2 4.72620 0.02245 0.00000 0.00000 0.00000 4.72621 R3 2.85330 -0.00030 0.00000 -0.00186 -0.00186 2.85143 R4 2.02036 0.00192 0.00000 -0.00155 -0.00155 2.01880 R5 2.71687 0.00057 0.00000 0.01263 0.01261 2.72949 R6 2.06725 0.00009 0.00000 -0.00029 -0.00029 2.06696 R7 2.60009 -0.00196 0.00000 -0.01432 -0.01435 2.58575 R8 2.05934 0.00007 0.00000 0.00023 0.00023 2.05957 R9 2.71259 0.00110 0.00000 0.01509 0.01508 2.72767 R10 2.05948 0.00009 0.00000 0.00004 0.00004 2.05952 R11 2.57771 -0.00100 0.00000 -0.01363 -0.01362 2.56408 R12 2.06554 0.00007 0.00000 -0.00017 -0.00017 2.06537 R13 2.06509 -0.00001 0.00000 -0.00051 -0.00051 2.06458 R14 2.86592 -0.00069 0.00000 -0.00239 -0.00239 2.86353 R15 2.07310 0.00004 0.00000 0.00010 0.00010 2.07320 R16 2.06636 0.00002 0.00000 -0.00041 -0.00041 2.06596 R17 2.07686 -0.00006 0.00000 0.00007 0.00007 2.07693 R18 2.07532 0.00001 0.00000 0.00050 0.00050 2.07581 R19 2.07028 -0.00001 0.00000 -0.00008 -0.00008 2.07019 R20 2.07714 0.00004 0.00000 0.00025 0.00025 2.07739 A1 2.12220 0.00030 0.00000 0.00421 0.00381 2.12601 A2 2.10321 -0.00025 0.00000 0.01353 0.01316 2.11637 A3 1.99158 0.00027 0.00000 0.00010 -0.00035 1.99123 A4 2.23525 0.00049 0.00000 0.00210 0.00204 2.23729 A5 2.04416 -0.00027 0.00000 0.00102 0.00104 2.04520 A6 1.98453 -0.00011 0.00000 -0.00164 -0.00163 1.98290 A7 2.16426 0.00234 0.00000 -0.00659 -0.00673 2.15753 A8 2.03753 -0.00099 0.00000 0.00323 0.00322 2.04075 A9 2.03943 -0.00107 0.00000 0.00857 0.00856 2.04799 A10 2.12444 0.00259 0.00000 -0.01238 -0.01255 2.11189 A11 2.04880 -0.00109 0.00000 0.01139 0.01136 2.06017 A12 2.07803 -0.00128 0.00000 0.00677 0.00673 2.08476 A13 2.17157 0.00136 0.00000 -0.00339 -0.00342 2.16815 A14 2.02356 -0.00050 0.00000 0.00165 0.00166 2.02522 A15 2.07038 -0.00075 0.00000 0.00190 0.00191 2.07230 A16 2.03308 -0.00093 0.00000 0.00506 0.00472 2.03780 A17 2.14348 0.00181 0.00000 0.01181 0.01150 2.15498 A18 1.97584 -0.00006 0.00000 0.00492 0.00458 1.98042 A19 1.97727 -0.00015 0.00000 0.00166 0.00166 1.97893 A20 1.95828 0.00011 0.00000 0.00113 0.00113 1.95941 A21 1.88690 -0.00012 0.00000 -0.00188 -0.00188 1.88502 A22 1.90188 -0.00007 0.00000 -0.00087 -0.00087 1.90100 A23 1.85728 0.00017 0.00000 -0.00190 -0.00190 1.85538 A24 1.87681 0.00007 0.00000 0.00171 0.00171 1.87852 A25 1.93468 -0.00010 0.00000 -0.00044 -0.00044 1.93423 A26 1.95115 -0.00003 0.00000 0.00129 0.00129 1.95244 A27 1.95168 0.00004 0.00000 0.00023 0.00023 1.95191 A28 1.87356 0.00006 0.00000 0.00032 0.00032 1.87388 A29 1.85793 0.00000 0.00000 -0.00183 -0.00183 1.85610 A30 1.89061 0.00002 0.00000 0.00029 0.00029 1.89090 D1 2.82934 0.00101 0.00000 0.02696 0.02683 2.85616 D2 -0.08798 0.00038 0.00000 0.01865 0.01852 -0.06946 D3 -0.71766 0.00202 0.00000 0.07929 0.07942 -0.63824 D4 2.64821 0.00139 0.00000 0.07098 0.07111 2.71932 D5 -2.25209 0.00042 0.00000 0.03643 0.03638 -2.21571 D6 -0.16245 0.00042 0.00000 0.03740 0.03734 -0.12511 D7 1.96086 0.00046 0.00000 0.03887 0.03882 1.99967 D8 1.27096 -0.00042 0.00000 -0.01565 -0.01560 1.25536 D9 -2.92259 -0.00042 0.00000 -0.01468 -0.01463 -2.93722 D10 -0.79928 -0.00038 0.00000 -0.01321 -0.01316 -0.81244 D11 -0.66691 0.00038 0.00000 -0.01242 -0.01241 -0.67932 D12 2.79233 -0.00041 0.00000 -0.03322 -0.03320 2.75913 D13 2.25678 0.00097 0.00000 -0.00408 -0.00408 2.25270 D14 -0.56717 0.00018 0.00000 -0.02488 -0.02487 -0.59204 D15 0.09780 -0.00030 0.00000 0.00347 0.00346 0.10126 D16 -2.77244 -0.00097 0.00000 -0.02183 -0.02187 -2.79432 D17 2.92143 0.00051 0.00000 0.02340 0.02342 2.94485 D18 0.05119 -0.00017 0.00000 -0.00190 -0.00191 0.04928 D19 0.83000 -0.00063 0.00000 0.04190 0.04188 0.87189 D20 -2.10721 -0.00115 0.00000 0.04072 0.04072 -2.06649 D21 -2.58735 0.00010 0.00000 0.06823 0.06820 -2.51914 D22 0.75863 -0.00043 0.00000 0.06705 0.06704 0.82567 D23 -2.88343 -0.00085 0.00000 -0.02163 -0.02160 -2.90503 D24 0.82214 -0.00239 0.00000 -0.06604 -0.06606 0.75608 D25 0.04871 -0.00028 0.00000 -0.02048 -0.02046 0.02825 D26 -2.52891 -0.00182 0.00000 -0.06488 -0.06492 -2.59382 D27 -2.77036 0.00078 0.00000 0.03104 0.03107 -2.73929 D28 -0.60770 0.00066 0.00000 0.03207 0.03210 -0.57561 D29 1.45899 0.00074 0.00000 0.03364 0.03367 1.49266 D30 0.91874 -0.00044 0.00000 -0.01202 -0.01205 0.90670 D31 3.08140 -0.00055 0.00000 -0.01098 -0.01101 3.07038 D32 -1.13509 -0.00048 0.00000 -0.00941 -0.00944 -1.14453 Item Value Threshold Converged? Maximum Force 0.002615 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.141800 0.001800 NO RMS Displacement 0.035999 0.001200 NO Predicted change in Energy=-3.595975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425911 -0.232177 0.058259 2 6 0 0.013102 0.145149 1.288510 3 6 0 1.349737 0.526134 1.681568 4 6 0 2.480483 -0.085753 1.213268 5 6 0 2.408014 -1.092704 0.181635 6 6 0 1.733039 -0.942099 -0.985747 7 1 0 1.563792 -1.845639 -1.576160 8 6 0 1.774663 0.323595 -1.817898 9 1 0 0.906372 0.439171 -2.478440 10 1 0 1.873375 1.221330 -1.201829 11 1 0 2.655718 0.270739 -2.472794 12 1 0 2.766861 -2.087805 0.456476 13 1 0 3.399693 0.027643 1.787700 14 1 0 1.445327 1.133387 2.581535 15 1 0 -0.659878 -0.026488 2.133501 16 6 0 -1.743916 -0.941502 -0.132900 17 1 0 -1.608359 -1.870282 -0.703545 18 1 0 -2.205331 -1.209908 0.823747 19 1 0 -2.458511 -0.330121 -0.702152 20 1 0 -0.040572 0.218813 -0.830220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359641 0.000000 3 C 2.522517 1.444382 0.000000 4 C 3.130912 2.479304 1.368319 0.000000 5 C 2.964263 2.914285 2.447526 1.443423 0.000000 6 C 2.501000 3.051645 3.068745 2.475413 1.356855 7 H 3.038668 3.817619 4.035333 3.423219 2.090327 8 C 2.944719 3.575571 3.530983 3.139062 2.530843 9 H 2.942877 3.882563 4.184472 4.047478 3.417246 10 H 2.997869 3.289463 3.011888 2.812426 2.748557 11 H 4.019402 4.598543 4.362285 3.707404 2.994383 12 H 3.714260 3.641642 3.215862 2.159389 1.092948 13 H 4.206390 3.425201 2.112363 1.089852 2.195006 14 H 3.425378 2.167901 1.089878 2.104757 3.412003 15 H 2.098495 1.093788 2.132649 3.272952 3.789269 16 C 1.508914 2.507654 3.875170 4.515532 4.166571 17 H 2.159147 3.264870 4.492427 4.855651 4.185620 18 H 2.169854 2.640763 4.048236 4.834492 4.659291 19 H 2.172391 3.208970 4.573625 5.303038 5.004565 20 H 1.068304 2.120690 2.887298 3.259498 2.956265 6 7 8 9 10 6 C 0.000000 7 H 1.092527 0.000000 8 C 1.515317 2.192824 0.000000 9 H 2.195316 2.542964 1.097089 0.000000 10 H 2.178717 3.105199 1.093258 1.782303 0.000000 11 H 2.129230 2.544663 1.099064 1.757445 1.769474 12 H 2.112212 2.374369 3.460069 4.296598 3.807711 13 H 3.377891 4.265592 3.965936 4.958423 3.562558 14 H 4.137139 5.116156 4.485446 5.135733 3.808517 15 H 4.036596 4.692079 4.654364 4.892850 4.370223 16 C 3.580023 3.720402 4.101230 3.798926 4.348016 17 H 3.479382 3.290076 4.183266 3.848077 4.682821 18 H 4.342436 4.513313 5.016998 4.827691 5.162336 19 H 4.245472 4.386297 4.426285 3.881939 4.628381 20 H 2.125464 2.718891 2.069194 1.913606 2.192334 11 12 13 14 15 11 H 0.000000 12 H 3.762406 0.000000 13 H 4.331790 2.578325 0.000000 14 H 5.268344 4.079020 2.381678 0.000000 15 H 5.683263 4.336357 4.074633 2.444981 0.000000 16 C 5.128490 4.691320 5.575362 4.673820 2.673755 17 H 5.088867 4.531613 5.906692 5.398034 3.513975 18 H 6.057169 5.062439 5.820399 4.680615 2.346138 19 H 5.445323 5.633506 6.375415 5.307015 3.371677 20 H 3.157646 3.854576 4.327295 3.832025 3.037657 16 17 18 19 20 16 C 0.000000 17 H 1.098473 0.000000 18 H 1.095500 1.767793 0.000000 19 H 1.099309 1.759220 1.779464 0.000000 20 H 2.175768 2.615017 3.076204 2.482772 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5101226 1.7990940 1.2732874 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.4867378430 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001752 -0.004637 0.002330 Rot= 0.999999 -0.001258 -0.000255 -0.000355 Ang= -0.15 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 Symmetry not 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) = -311.982267536 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025713716 0.008992002 0.012734022 2 6 0.000353487 -0.000132210 -0.000137971 3 6 -0.000587706 -0.000021044 -0.000017257 4 6 0.000288854 -0.000690761 -0.000604796 5 6 0.000261934 0.000268669 0.001680540 6 6 0.025662993 -0.008276636 -0.013557112 7 1 -0.000010216 -0.000044783 -0.000001101 8 6 -0.000039591 0.000069168 -0.000145840 9 1 -0.000048435 -0.000043275 0.000039646 10 1 0.000055515 0.000004334 -0.000002340 11 1 -0.000023596 0.000053831 0.000001898 12 1 -0.000046489 -0.000026241 -0.000050859 13 1 0.000071324 0.000065158 -0.000115200 14 1 -0.000129828 0.000013981 -0.000027899 15 1 -0.000147935 0.000060502 -0.000066326 16 6 -0.000142500 -0.000120240 -0.000030697 17 1 0.000056384 -0.000094143 -0.000005423 18 1 -0.000018392 0.000014265 0.000016816 19 1 0.000087988 0.000045705 0.000126293 20 1 0.000069926 -0.000138284 0.000163609 ------------------------------------------------------------------- Cartesian Forces: Max 0.025713716 RMS 0.005507171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029077646 RMS 0.003264503 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-04 DEPred=-3.60D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.4211D+00 6.5363D-01 Trust test= 9.78D-01 RLast= 2.18D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00533 0.00758 0.01420 0.01900 Eigenvalues --- 0.02090 0.02202 0.02463 0.02664 0.03177 Eigenvalues --- 0.03570 0.04996 0.06610 0.06770 0.07084 Eigenvalues --- 0.07291 0.12292 0.12840 0.13371 0.13872 Eigenvalues --- 0.14819 0.15036 0.15214 0.15721 0.15950 Eigenvalues --- 0.16284 0.16513 0.16783 0.18987 0.20070 Eigenvalues --- 0.20990 0.22023 0.25224 0.29330 0.30210 Eigenvalues --- 0.32959 0.33288 0.33826 0.34049 0.34114 Eigenvalues --- 0.34418 0.34551 0.34723 0.35013 0.35052 Eigenvalues --- 0.35072 0.35280 0.38305 0.43138 0.44571 Eigenvalues --- 0.49208 0.54910 0.657351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30782512D-05 EMin= 1.36245278D-03 Quartic linear search produced a step of 0.02474. Iteration 1 RMS(Cart)= 0.00432993 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56935 -0.00073 -0.00023 -0.00137 -0.00160 2.56775 R2 4.72621 0.02908 0.00000 0.00000 0.00000 4.72621 R3 2.85143 0.00007 -0.00005 0.00016 0.00012 2.85155 R4 2.01880 -0.00017 -0.00004 -0.00090 -0.00094 2.01786 R5 2.72949 0.00005 0.00031 -0.00092 -0.00061 2.72888 R6 2.06696 0.00003 -0.00001 0.00008 0.00007 2.06703 R7 2.58575 0.00126 -0.00035 0.00116 0.00080 2.58655 R8 2.05957 -0.00003 0.00001 -0.00016 -0.00015 2.05942 R9 2.72767 -0.00029 0.00037 -0.00185 -0.00148 2.72619 R10 2.05952 0.00001 0.00000 -0.00000 -0.00000 2.05952 R11 2.56408 0.00107 -0.00034 0.00247 0.00213 2.56621 R12 2.06537 -0.00000 -0.00000 -0.00003 -0.00003 2.06534 R13 2.06458 0.00004 -0.00001 0.00004 0.00003 2.06460 R14 2.86353 0.00013 -0.00006 0.00020 0.00014 2.86368 R15 2.07320 0.00001 0.00000 0.00004 0.00005 2.07324 R16 2.06596 0.00001 -0.00001 0.00001 -0.00000 2.06596 R17 2.07693 -0.00002 0.00000 -0.00004 -0.00003 2.07689 R18 2.07581 0.00009 0.00001 0.00028 0.00029 2.07610 R19 2.07019 0.00002 -0.00000 0.00001 0.00001 2.07021 R20 2.07739 -0.00010 0.00001 -0.00021 -0.00021 2.07719 A1 2.12601 -0.00014 0.00009 -0.00094 -0.00086 2.12516 A2 2.11637 0.00000 0.00033 0.00105 0.00136 2.11773 A3 1.99123 0.00016 -0.00001 0.00083 0.00081 1.99203 A4 2.23729 0.00130 0.00005 0.00024 0.00028 2.23757 A5 2.04520 -0.00074 0.00003 -0.00122 -0.00120 2.04400 A6 1.98290 -0.00050 -0.00004 0.00154 0.00150 1.98440 A7 2.15753 0.00253 -0.00017 -0.00074 -0.00091 2.15662 A8 2.04075 -0.00141 0.00008 -0.00028 -0.00020 2.04055 A9 2.04799 -0.00109 0.00021 0.00128 0.00149 2.04948 A10 2.11189 0.00251 -0.00031 -0.00075 -0.00107 2.11083 A11 2.06017 -0.00127 0.00028 0.00086 0.00114 2.06131 A12 2.08476 -0.00119 0.00017 0.00069 0.00085 2.08561 A13 2.16815 0.00100 -0.00008 -0.00061 -0.00070 2.16744 A14 2.02522 -0.00043 0.00004 0.00181 0.00186 2.02708 A15 2.07230 -0.00047 0.00005 -0.00074 -0.00069 2.07160 A16 2.03780 -0.00012 0.00012 -0.00044 -0.00034 2.03746 A17 2.15498 0.00024 0.00028 0.00121 0.00148 2.15646 A18 1.98042 -0.00008 0.00011 0.00039 0.00049 1.98091 A19 1.97893 -0.00011 0.00004 -0.00070 -0.00066 1.97827 A20 1.95941 0.00001 0.00003 -0.00001 0.00002 1.95943 A21 1.88502 0.00009 -0.00005 0.00087 0.00082 1.88584 A22 1.90100 0.00004 -0.00002 0.00007 0.00005 1.90105 A23 1.85538 0.00002 -0.00005 0.00006 0.00002 1.85540 A24 1.87852 -0.00005 0.00004 -0.00026 -0.00022 1.87830 A25 1.93423 -0.00002 -0.00001 0.00005 0.00004 1.93428 A26 1.95244 0.00001 0.00003 -0.00029 -0.00026 1.95218 A27 1.95191 -0.00011 0.00001 -0.00054 -0.00053 1.95138 A28 1.87388 0.00001 0.00001 0.00015 0.00016 1.87404 A29 1.85610 0.00011 -0.00005 0.00091 0.00087 1.85697 A30 1.89090 0.00001 0.00001 -0.00021 -0.00020 1.89070 D1 2.85616 0.00007 0.00066 -0.00201 -0.00135 2.85481 D2 -0.06946 -0.00018 0.00046 -0.00549 -0.00504 -0.07450 D3 -0.63824 0.00017 0.00196 0.00139 0.00336 -0.63488 D4 2.71932 -0.00008 0.00176 -0.00209 -0.00032 2.71900 D5 -2.21571 0.00004 0.00090 0.00197 0.00286 -2.21285 D6 -0.12511 0.00005 0.00092 0.00200 0.00292 -0.12219 D7 1.99967 -0.00001 0.00096 0.00113 0.00209 2.00176 D8 1.25536 -0.00003 -0.00039 -0.00128 -0.00167 1.25369 D9 -2.93722 -0.00002 -0.00036 -0.00125 -0.00161 -2.93883 D10 -0.81244 -0.00008 -0.00033 -0.00212 -0.00244 -0.81488 D11 -0.67932 -0.00027 -0.00031 -0.00064 -0.00095 -0.68027 D12 2.75913 -0.00012 -0.00082 -0.00188 -0.00270 2.75643 D13 2.25270 -0.00005 -0.00010 0.00246 0.00236 2.25506 D14 -0.59204 0.00009 -0.00062 0.00122 0.00061 -0.59143 D15 0.10126 0.00037 0.00009 0.00167 0.00176 0.10301 D16 -2.79432 0.00034 -0.00054 -0.00210 -0.00265 -2.79696 D17 2.94485 0.00017 0.00058 0.00267 0.00325 2.94810 D18 0.04928 0.00015 -0.00005 -0.00111 -0.00116 0.04812 D19 0.87189 0.00073 0.00104 0.00314 0.00417 0.87606 D20 -2.06649 0.00023 0.00101 0.00056 0.00157 -2.06492 D21 -2.51914 0.00075 0.00169 0.00699 0.00868 -2.51047 D22 0.82567 0.00025 0.00166 0.00441 0.00607 0.83174 D23 -2.90503 -0.00024 -0.00053 -0.00221 -0.00274 -2.90777 D24 0.75608 -0.00032 -0.00163 -0.00481 -0.00644 0.74964 D25 0.02825 0.00028 -0.00051 0.00071 0.00020 0.02845 D26 -2.59382 0.00021 -0.00161 -0.00189 -0.00350 -2.59732 D27 -2.73929 0.00007 0.00077 0.00495 0.00572 -2.73357 D28 -0.57561 0.00004 0.00079 0.00449 0.00528 -0.57032 D29 1.49266 0.00005 0.00083 0.00471 0.00555 1.49821 D30 0.90670 0.00001 -0.00030 0.00266 0.00236 0.90905 D31 3.07038 -0.00001 -0.00027 0.00219 0.00192 3.07230 D32 -1.14453 -0.00001 -0.00023 0.00242 0.00219 -1.14235 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.014557 0.001800 NO RMS Displacement 0.004330 0.001200 NO Predicted change in Energy=-6.655035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425574 -0.233244 0.058158 2 6 0 0.013073 0.145339 1.287218 3 6 0 1.349350 0.526321 1.680312 4 6 0 2.479724 -0.088188 1.213308 5 6 0 2.404817 -1.094997 0.182806 6 6 0 1.733454 -0.940547 -0.987463 7 1 0 1.563026 -1.843022 -1.579190 8 6 0 1.777073 0.326730 -1.817234 9 1 0 0.907638 0.445367 -2.475768 10 1 0 1.878904 1.223016 -1.199568 11 1 0 2.656689 0.273638 -2.474012 12 1 0 2.759158 -2.091905 0.456879 13 1 0 3.400193 0.026649 1.785434 14 1 0 1.444302 1.136830 2.578044 15 1 0 -0.662477 -0.022169 2.131035 16 6 0 -1.743279 -0.943836 -0.130847 17 1 0 -1.607155 -1.874868 -0.697970 18 1 0 -2.204792 -1.208611 0.826771 19 1 0 -2.457677 -0.334225 -0.702030 20 1 0 -0.038748 0.213206 -0.831369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358796 0.000000 3 C 2.521642 1.444058 0.000000 4 C 3.129883 2.478783 1.368744 0.000000 5 C 2.961294 2.911803 2.446468 1.442640 0.000000 6 C 2.501000 3.051727 3.068593 2.475243 1.357981 7 H 3.037568 3.817359 4.035318 3.423130 2.091120 8 C 2.946577 3.575223 3.529251 3.138480 2.532889 9 H 2.942575 3.879476 4.180271 4.045419 3.417935 10 H 3.002197 3.290413 3.009904 2.811087 2.749677 11 H 4.021089 4.599132 4.362498 3.709253 2.999213 12 H 3.708924 3.638091 3.215503 2.159896 1.092932 13 H 4.205652 3.425622 2.113452 1.089852 2.194830 14 H 3.423940 2.167419 1.089798 2.106008 3.411862 15 H 2.097021 1.093825 2.133410 3.274142 3.788779 16 C 1.508977 2.506389 3.873759 4.513606 4.162683 17 H 2.159350 3.263027 4.490306 4.852606 4.180895 18 H 2.169729 2.638961 4.046040 4.832127 4.655759 19 H 2.171987 3.208068 4.572696 5.301602 5.000556 20 H 1.067806 2.120307 2.886762 3.257951 2.951432 6 7 8 9 10 6 C 0.000000 7 H 1.092541 0.000000 8 C 1.515392 2.193240 0.000000 9 H 2.194945 2.543641 1.097114 0.000000 10 H 2.178795 3.105556 1.093256 1.782353 0.000000 11 H 2.129890 2.545005 1.099045 1.757462 1.769315 12 H 2.112775 2.374500 3.462063 4.297243 3.808854 13 H 3.376750 4.265154 3.962799 4.954391 3.557506 14 H 4.136659 5.116269 4.481681 5.129050 3.803507 15 H 4.038432 4.694053 4.654241 4.889426 4.370586 16 C 3.580709 3.719931 4.105011 3.802092 4.354036 17 H 3.480866 3.290533 4.189604 3.855936 4.690532 18 H 4.344317 4.515261 5.020287 4.830076 5.166763 19 H 4.244371 4.383142 4.428730 3.883202 4.634488 20 H 2.120427 2.711639 2.069305 1.911438 2.198335 11 12 13 14 15 11 H 0.000000 12 H 3.767813 0.000000 13 H 4.330898 2.581522 0.000000 14 H 5.266712 4.080799 2.384584 0.000000 15 H 5.684261 4.335227 4.077635 2.445734 0.000000 16 C 5.131509 4.683527 5.573982 4.672038 2.670901 17 H 5.094189 4.521667 5.903947 5.395738 3.511150 18 H 6.060217 5.055475 5.818999 4.678027 2.342538 19 H 5.446665 5.625645 6.374351 5.305501 3.368439 20 H 3.157104 3.847259 4.325364 3.831007 3.036490 16 17 18 19 20 16 C 0.000000 17 H 1.098626 0.000000 18 H 1.095505 1.768023 0.000000 19 H 1.099200 1.759826 1.779252 0.000000 20 H 2.175983 2.614908 3.076156 2.483471 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5103390 1.7989022 1.2742627 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.5221929645 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000095 -0.000474 -0.000005 Rot= 1.000000 -0.000139 0.000028 -0.000015 Ang= -0.02 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) = -311.982273451 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026201248 0.008448880 0.012443576 2 6 0.000202078 0.000198385 0.000343093 3 6 -0.000011009 -0.000130716 -0.000103794 4 6 -0.000143557 0.000014801 -0.000032760 5 6 -0.000127513 0.000115677 -0.000141878 6 6 0.026325625 -0.008559470 -0.012405093 7 1 -0.000019400 -0.000011825 0.000001874 8 6 -0.000016880 -0.000005590 -0.000027882 9 1 -0.000010676 -0.000002834 0.000007174 10 1 -0.000003110 -0.000014338 0.000023929 11 1 -0.000013450 -0.000020404 0.000010231 12 1 0.000005510 0.000007344 -0.000048592 13 1 0.000003889 -0.000011017 0.000003323 14 1 0.000000206 -0.000004909 0.000026237 15 1 0.000024122 -0.000003240 0.000023746 16 6 -0.000115088 -0.000025212 -0.000095491 17 1 0.000014751 0.000015271 0.000023484 18 1 -0.000005882 -0.000006877 0.000005548 19 1 0.000004281 -0.000005784 0.000028875 20 1 0.000087350 0.000001858 -0.000085603 ------------------------------------------------------------------- Cartesian Forces: Max 0.026325625 RMS 0.005527607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029358386 RMS 0.003290966 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.92D-06 DEPred=-6.66D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 2.4211D+00 6.2910D-02 Trust test= 8.89D-01 RLast= 2.10D-02 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00137 0.00533 0.00783 0.01407 0.01861 Eigenvalues --- 0.02099 0.02150 0.02465 0.02667 0.03175 Eigenvalues --- 0.03581 0.05020 0.06613 0.06779 0.07061 Eigenvalues --- 0.07283 0.12161 0.12803 0.13327 0.13829 Eigenvalues --- 0.14879 0.14943 0.15166 0.15719 0.15968 Eigenvalues --- 0.16282 0.16488 0.16799 0.18989 0.20069 Eigenvalues --- 0.20933 0.21981 0.25296 0.29367 0.30198 Eigenvalues --- 0.33133 0.33332 0.33837 0.34053 0.34102 Eigenvalues --- 0.34417 0.34549 0.34785 0.35046 0.35057 Eigenvalues --- 0.35237 0.35263 0.37806 0.42709 0.46373 Eigenvalues --- 0.51427 0.56696 0.669271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.11905949D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92475 0.07525 Iteration 1 RMS(Cart)= 0.00140569 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56775 0.00021 0.00012 0.00078 0.00090 2.56865 R2 4.72621 0.02936 -0.00000 0.00000 -0.00000 4.72621 R3 2.85155 0.00010 -0.00001 0.00036 0.00035 2.85191 R4 2.01786 0.00010 0.00007 0.00006 0.00013 2.01799 R5 2.72888 0.00040 0.00005 -0.00055 -0.00051 2.72837 R6 2.06703 0.00000 -0.00001 -0.00001 -0.00002 2.06701 R7 2.58655 0.00074 -0.00006 -0.00012 -0.00018 2.58637 R8 2.05942 0.00002 0.00001 0.00004 0.00006 2.05948 R9 2.72619 0.00031 0.00011 -0.00046 -0.00035 2.72584 R10 2.05952 0.00000 0.00000 0.00002 0.00002 2.05954 R11 2.56621 -0.00039 -0.00016 -0.00023 -0.00039 2.56582 R12 2.06534 -0.00002 0.00000 -0.00004 -0.00004 2.06531 R13 2.06460 0.00001 -0.00000 0.00005 0.00004 2.06465 R14 2.86368 -0.00005 -0.00001 -0.00008 -0.00009 2.86358 R15 2.07324 0.00000 -0.00000 0.00003 0.00003 2.07327 R16 2.06596 0.00000 0.00000 0.00002 0.00002 2.06598 R17 2.07689 -0.00002 0.00000 -0.00006 -0.00006 2.07684 R18 2.07610 -0.00002 -0.00002 -0.00004 -0.00007 2.07604 R19 2.07021 0.00001 -0.00000 0.00001 0.00001 2.07022 R20 2.07719 -0.00002 0.00002 -0.00005 -0.00004 2.07715 A1 2.12516 0.00005 0.00006 0.00008 0.00014 2.12530 A2 2.11773 -0.00003 -0.00010 0.00004 -0.00007 2.11766 A3 1.99203 -0.00001 -0.00006 -0.00007 -0.00013 1.99190 A4 2.23757 0.00136 -0.00002 -0.00010 -0.00012 2.23745 A5 2.04400 -0.00061 0.00009 -0.00003 0.00006 2.04406 A6 1.98440 -0.00069 -0.00011 0.00016 0.00005 1.98445 A7 2.15662 0.00261 0.00007 0.00035 0.00041 2.15703 A8 2.04055 -0.00130 0.00002 -0.00018 -0.00016 2.04038 A9 2.04948 -0.00129 -0.00011 -0.00007 -0.00018 2.04931 A10 2.11083 0.00257 0.00008 0.00022 0.00030 2.11113 A11 2.06131 -0.00133 -0.00009 -0.00003 -0.00011 2.06120 A12 2.08561 -0.00121 -0.00006 -0.00019 -0.00025 2.08536 A13 2.16744 0.00098 0.00005 0.00038 0.00043 2.16787 A14 2.02708 -0.00045 -0.00014 0.00027 0.00013 2.02721 A15 2.07160 -0.00045 0.00005 -0.00051 -0.00046 2.07114 A16 2.03746 -0.00002 0.00003 -0.00006 -0.00003 2.03743 A17 2.15646 0.00006 -0.00011 0.00028 0.00017 2.15663 A18 1.98091 -0.00002 -0.00004 0.00002 -0.00002 1.98089 A19 1.97827 -0.00000 0.00005 -0.00002 0.00003 1.97830 A20 1.95943 -0.00003 -0.00000 -0.00025 -0.00025 1.95918 A21 1.88584 -0.00002 -0.00006 -0.00002 -0.00008 1.88576 A22 1.90105 0.00002 -0.00000 0.00007 0.00007 1.90112 A23 1.85540 0.00001 -0.00000 0.00008 0.00008 1.85548 A24 1.87830 0.00003 0.00002 0.00016 0.00017 1.87847 A25 1.93428 -0.00002 -0.00000 -0.00017 -0.00017 1.93411 A26 1.95218 0.00000 0.00002 0.00006 0.00008 1.95226 A27 1.95138 0.00001 0.00004 -0.00005 -0.00001 1.95138 A28 1.87404 -0.00000 -0.00001 0.00004 0.00002 1.87406 A29 1.85697 0.00002 -0.00007 0.00025 0.00019 1.85715 A30 1.89070 -0.00001 0.00002 -0.00013 -0.00011 1.89059 D1 2.85481 0.00013 0.00010 0.00024 0.00034 2.85515 D2 -0.07450 -0.00008 0.00038 0.00001 0.00038 -0.07411 D3 -0.63488 0.00015 -0.00025 0.00037 0.00012 -0.63476 D4 2.71900 -0.00006 0.00002 0.00014 0.00017 2.71916 D5 -2.21285 0.00001 -0.00022 -0.00317 -0.00338 -2.21623 D6 -0.12219 -0.00000 -0.00022 -0.00319 -0.00341 -0.12560 D7 2.00176 -0.00000 -0.00016 -0.00334 -0.00350 1.99826 D8 1.25369 0.00000 0.00013 -0.00331 -0.00319 1.25051 D9 -2.93883 -0.00001 0.00012 -0.00334 -0.00321 -2.94205 D10 -0.81488 -0.00001 0.00018 -0.00349 -0.00330 -0.81818 D11 -0.68027 -0.00031 0.00007 0.00167 0.00175 -0.67852 D12 2.75643 -0.00015 0.00020 0.00129 0.00149 2.75792 D13 2.25506 -0.00011 -0.00018 0.00188 0.00170 2.25676 D14 -0.59143 0.00005 -0.00005 0.00149 0.00145 -0.58998 D15 0.10301 0.00023 -0.00013 -0.00054 -0.00067 0.10234 D16 -2.79696 0.00027 0.00020 -0.00052 -0.00032 -2.79729 D17 2.94810 0.00008 -0.00024 -0.00017 -0.00041 2.94769 D18 0.04812 0.00011 0.00009 -0.00015 -0.00006 0.04806 D19 0.87606 0.00054 -0.00031 -0.00019 -0.00051 0.87555 D20 -2.06492 0.00016 -0.00012 -0.00095 -0.00107 -2.06599 D21 -2.51047 0.00050 -0.00065 -0.00019 -0.00084 -2.51131 D22 0.83174 0.00012 -0.00046 -0.00094 -0.00140 0.83034 D23 -2.90777 -0.00019 0.00021 0.00061 0.00081 -2.90696 D24 0.74964 -0.00022 0.00048 0.00009 0.00058 0.75021 D25 0.02845 0.00021 -0.00002 0.00147 0.00145 0.02991 D26 -2.59732 0.00018 0.00026 0.00095 0.00122 -2.59611 D27 -2.73357 0.00002 -0.00043 0.00106 0.00063 -2.73295 D28 -0.57032 0.00001 -0.00040 0.00094 0.00055 -0.56978 D29 1.49821 0.00002 -0.00042 0.00098 0.00057 1.49878 D30 0.90905 -0.00000 -0.00018 0.00058 0.00040 0.90946 D31 3.07230 -0.00001 -0.00014 0.00047 0.00032 3.07263 D32 -1.14235 -0.00001 -0.00016 0.00051 0.00034 -1.14200 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004971 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-6.124644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425291 -0.233723 0.058138 2 6 0 0.013104 0.145610 1.287585 3 6 0 1.349211 0.525984 1.680855 4 6 0 2.479707 -0.087884 1.213585 5 6 0 2.405541 -1.094322 0.182926 6 6 0 1.734011 -0.940729 -0.987119 7 1 0 1.563906 -1.843587 -1.578395 8 6 0 1.776519 0.326152 -1.817463 9 1 0 0.906559 0.444176 -2.475436 10 1 0 1.878367 1.222617 -1.200040 11 1 0 2.655709 0.273069 -2.474761 12 1 0 2.761385 -2.090866 0.456302 13 1 0 3.400060 0.026941 1.785920 14 1 0 1.444116 1.135912 2.579023 15 1 0 -0.662907 -0.020911 2.131216 16 6 0 -1.743646 -0.943383 -0.131321 17 1 0 -1.608256 -1.873164 -0.700601 18 1 0 -2.204519 -1.210116 0.826068 19 1 0 -2.458277 -0.332149 -0.700439 20 1 0 -0.037601 0.211857 -0.831529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359273 0.000000 3 C 2.521749 1.443790 0.000000 4 C 3.129751 2.478735 1.368648 0.000000 5 C 2.961387 2.912295 2.446430 1.442455 0.000000 6 C 2.501000 3.052201 3.068779 2.475178 1.357774 7 H 3.037566 3.817818 4.035304 3.422914 2.090933 8 C 2.946066 3.575410 3.529979 3.138973 2.532779 9 H 2.941490 3.879140 4.180596 4.045585 3.417720 10 H 3.001795 3.290506 3.010790 2.811513 2.749311 11 H 4.020569 4.599441 4.363490 3.710143 2.999274 12 H 3.709773 3.639493 3.215847 2.159804 1.092913 13 H 4.205531 3.425478 2.113307 1.089864 2.194513 14 H 3.424243 2.167096 1.089828 2.105837 3.411681 15 H 2.097475 1.093815 2.133199 3.274531 3.789910 16 C 1.509163 2.507064 3.874117 4.514129 4.163807 17 H 2.159365 3.264527 4.491531 4.854150 4.183035 18 H 2.169957 2.639856 4.046443 4.832344 4.656146 19 H 2.172133 3.207525 4.572080 5.301588 5.001797 20 H 1.067873 2.120756 2.886866 3.257173 2.950283 6 7 8 9 10 6 C 0.000000 7 H 1.092564 0.000000 8 C 1.515343 2.193200 0.000000 9 H 2.194932 2.543747 1.097128 0.000000 10 H 2.178586 3.105422 1.093267 1.782419 0.000000 11 H 2.129768 2.544747 1.099014 1.757499 1.769411 12 H 2.112292 2.373836 3.461494 4.296732 3.808196 13 H 3.376663 4.264851 3.963556 4.954875 3.558251 14 H 4.136888 5.116238 4.482777 5.129817 3.804919 15 H 4.039219 4.694897 4.654387 4.888841 4.370549 16 C 3.581409 3.720792 4.104432 3.800497 4.353469 17 H 3.481706 3.291506 4.188207 3.852843 4.689332 18 H 4.344218 4.514838 5.019665 4.828603 5.166552 19 H 4.245920 4.385569 4.428838 3.882707 4.633938 20 H 2.119262 2.710625 2.067888 1.909932 2.197355 11 12 13 14 15 11 H 0.000000 12 H 3.767026 0.000000 13 H 4.332210 2.580871 0.000000 14 H 5.268130 4.080838 2.384229 0.000000 15 H 5.684598 4.337721 4.077894 2.445059 0.000000 16 C 5.130866 4.685864 5.574501 4.672393 2.671708 17 H 5.092677 4.525437 5.905626 5.396985 3.513362 18 H 6.059465 5.056941 5.819187 4.678593 2.343969 19 H 5.446775 5.628144 6.374248 5.304596 3.367267 20 H 3.155610 3.846475 4.324668 3.831610 3.036947 16 17 18 19 20 16 C 0.000000 17 H 1.098591 0.000000 18 H 1.095511 1.768015 0.000000 19 H 1.099181 1.759904 1.779168 0.000000 20 H 2.176111 2.613697 3.076551 2.484512 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5101178 1.7989192 1.2739364 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.5149733712 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000073 -0.000035 0.000069 Rot= 1.000000 0.000019 0.000017 -0.000014 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) = -311.982274004 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026116852 0.008567357 0.012716193 2 6 -0.000016087 0.000002762 -0.000069796 3 6 -0.000023645 -0.000005975 -0.000027799 4 6 0.000019815 -0.000007912 -0.000026258 5 6 -0.000013695 0.000020672 -0.000005490 6 6 0.026145307 -0.008555824 -0.012621181 7 1 0.000009752 0.000001477 -0.000007710 8 6 -0.000018594 0.000005023 -0.000011225 9 1 0.000008949 0.000003845 -0.000001643 10 1 0.000002545 -0.000002269 0.000002664 11 1 0.000002366 -0.000006816 0.000001395 12 1 -0.000000890 -0.000004174 0.000005831 13 1 -0.000003759 -0.000012431 0.000008977 14 1 -0.000002674 -0.000005102 0.000006458 15 1 0.000005388 -0.000006944 0.000003420 16 6 -0.000002823 -0.000001080 -0.000019093 17 1 0.000004028 0.000005639 0.000011222 18 1 0.000002398 0.000003160 0.000005952 19 1 0.000006327 0.000001140 0.000004507 20 1 -0.000007853 -0.000002548 0.000023575 ------------------------------------------------------------------- Cartesian Forces: Max 0.026145307 RMS 0.005527621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029400677 RMS 0.003295069 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 20 out of 21 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= -5.53D-07 DEPred=-6.12D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 9.52D-03 DXMaxT set to 1.44D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00147 0.00535 0.00756 0.01392 0.01927 Eigenvalues --- 0.02103 0.02223 0.02425 0.02665 0.03179 Eigenvalues --- 0.03600 0.04937 0.06621 0.06779 0.07024 Eigenvalues --- 0.07275 0.12074 0.12778 0.13263 0.13877 Eigenvalues --- 0.14756 0.14948 0.15148 0.15739 0.15961 Eigenvalues --- 0.16294 0.16491 0.16797 0.18821 0.20086 Eigenvalues --- 0.20965 0.21965 0.25566 0.29360 0.30239 Eigenvalues --- 0.33152 0.33359 0.33833 0.34053 0.34086 Eigenvalues --- 0.34385 0.34514 0.34806 0.35041 0.35052 Eigenvalues --- 0.35251 0.35328 0.37404 0.42825 0.47179 Eigenvalues --- 0.53394 0.55199 0.679041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.67488150D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68223 0.27883 0.03894 Iteration 1 RMS(Cart)= 0.00077124 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56865 -0.00025 -0.00022 0.00011 -0.00011 2.56854 R2 4.72621 0.02940 0.00000 0.00000 -0.00000 4.72621 R3 2.85191 -0.00001 -0.00012 0.00009 -0.00002 2.85188 R4 2.01799 -0.00002 -0.00000 -0.00003 -0.00003 2.01795 R5 2.72837 0.00051 0.00019 -0.00024 -0.00005 2.72832 R6 2.06701 0.00000 0.00000 0.00000 0.00001 2.06702 R7 2.58637 0.00087 0.00003 0.00001 0.00004 2.58641 R8 2.05948 0.00000 -0.00001 0.00002 0.00001 2.05948 R9 2.72584 0.00037 0.00017 -0.00026 -0.00009 2.72576 R10 2.05954 0.00000 -0.00001 0.00001 -0.00000 2.05954 R11 2.56582 -0.00011 0.00004 -0.00009 -0.00005 2.56577 R12 2.06531 0.00000 0.00001 -0.00001 0.00001 2.06531 R13 2.06465 0.00000 -0.00001 0.00002 0.00001 2.06465 R14 2.86358 0.00000 0.00002 -0.00000 0.00002 2.86360 R15 2.07327 -0.00001 -0.00001 -0.00001 -0.00002 2.07326 R16 2.06598 -0.00000 -0.00001 0.00000 -0.00000 2.06597 R17 2.07684 0.00000 0.00002 -0.00002 0.00000 2.07684 R18 2.07604 -0.00001 0.00001 -0.00003 -0.00002 2.07602 R19 2.07022 0.00000 -0.00000 0.00002 0.00001 2.07023 R20 2.07715 -0.00001 0.00002 -0.00005 -0.00003 2.07712 A1 2.12530 -0.00000 -0.00001 -0.00004 -0.00005 2.12525 A2 2.11766 -0.00000 -0.00003 0.00012 0.00008 2.11775 A3 1.99190 0.00001 0.00001 -0.00002 -0.00001 1.99189 A4 2.23745 0.00141 0.00003 0.00012 0.00014 2.23760 A5 2.04406 -0.00066 0.00003 -0.00009 -0.00006 2.04400 A6 1.98445 -0.00070 -0.00007 -0.00007 -0.00014 1.98431 A7 2.15703 0.00256 -0.00010 0.00017 0.00007 2.15710 A8 2.04038 -0.00128 0.00006 -0.00018 -0.00012 2.04027 A9 2.04931 -0.00126 -0.00000 -0.00002 -0.00002 2.04929 A10 2.11113 0.00251 -0.00005 0.00001 -0.00004 2.11108 A11 2.06120 -0.00132 -0.00001 -0.00001 -0.00002 2.06118 A12 2.08536 -0.00117 0.00005 -0.00002 0.00003 2.08539 A13 2.16787 0.00095 -0.00011 0.00004 -0.00007 2.16780 A14 2.02721 -0.00048 -0.00012 0.00014 0.00002 2.02724 A15 2.07114 -0.00039 0.00017 -0.00012 0.00005 2.07119 A16 2.03743 0.00000 0.00002 -0.00003 -0.00000 2.03743 A17 2.15663 0.00000 -0.00011 0.00010 -0.00001 2.15662 A18 1.98089 -0.00001 -0.00001 -0.00004 -0.00006 1.98083 A19 1.97830 0.00001 0.00002 0.00005 0.00006 1.97836 A20 1.95918 -0.00000 0.00008 -0.00009 -0.00001 1.95917 A21 1.88576 -0.00001 -0.00001 -0.00008 -0.00008 1.88568 A22 1.90112 0.00000 -0.00002 0.00004 0.00002 1.90114 A23 1.85548 -0.00000 -0.00003 0.00002 -0.00000 1.85547 A24 1.87847 0.00000 -0.00005 0.00006 0.00001 1.87849 A25 1.93411 -0.00000 0.00005 -0.00008 -0.00003 1.93408 A26 1.95226 -0.00001 -0.00002 -0.00005 -0.00007 1.95219 A27 1.95138 -0.00000 0.00002 0.00001 0.00003 1.95141 A28 1.87406 0.00000 -0.00001 -0.00002 -0.00004 1.87403 A29 1.85715 0.00001 -0.00009 0.00016 0.00007 1.85722 A30 1.89059 0.00000 0.00004 -0.00000 0.00004 1.89063 D1 2.85515 0.00010 -0.00005 -0.00036 -0.00042 2.85474 D2 -0.07411 -0.00010 0.00007 -0.00011 -0.00003 -0.07414 D3 -0.63476 0.00010 -0.00017 -0.00016 -0.00033 -0.63508 D4 2.71916 -0.00010 -0.00004 0.00010 0.00006 2.71922 D5 -2.21623 0.00000 0.00096 0.00058 0.00154 -2.21468 D6 -0.12560 0.00000 0.00097 0.00046 0.00143 -0.12416 D7 1.99826 -0.00000 0.00103 0.00043 0.00146 1.99972 D8 1.25051 0.00001 0.00108 0.00037 0.00144 1.25195 D9 -2.94205 0.00000 0.00108 0.00025 0.00133 -2.94071 D10 -0.81818 0.00000 0.00114 0.00021 0.00136 -0.81683 D11 -0.67852 -0.00035 -0.00052 0.00079 0.00028 -0.67825 D12 2.75792 -0.00015 -0.00037 0.00092 0.00055 2.75847 D13 2.25676 -0.00016 -0.00063 0.00054 -0.00009 2.25667 D14 -0.58998 0.00004 -0.00048 0.00067 0.00018 -0.58980 D15 0.10234 0.00027 0.00014 0.00015 0.00029 0.10264 D16 -2.79729 0.00033 0.00021 0.00024 0.00045 -2.79684 D17 2.94769 0.00007 0.00000 -0.00000 0.00000 2.94769 D18 0.04806 0.00012 0.00007 0.00009 0.00016 0.04822 D19 0.87555 0.00060 -0.00000 -0.00022 -0.00022 0.87533 D20 -2.06599 0.00021 0.00028 -0.00049 -0.00021 -2.06620 D21 -2.51131 0.00054 -0.00007 -0.00031 -0.00038 -2.51169 D22 0.83034 0.00014 0.00021 -0.00059 -0.00038 0.82996 D23 -2.90696 -0.00021 -0.00015 -0.00012 -0.00027 -2.90723 D24 0.75021 -0.00020 0.00007 -0.00017 -0.00010 0.75011 D25 0.02991 0.00020 -0.00047 0.00019 -0.00028 0.02963 D26 -2.59611 0.00021 -0.00025 0.00014 -0.00011 -2.59622 D27 -2.73295 -0.00001 -0.00042 0.00029 -0.00013 -2.73308 D28 -0.56978 0.00000 -0.00038 0.00031 -0.00007 -0.56984 D29 1.49878 -0.00001 -0.00040 0.00029 -0.00011 1.49867 D30 0.90946 0.00000 -0.00022 0.00024 0.00002 0.90948 D31 3.07263 0.00001 -0.00018 0.00026 0.00008 3.07271 D32 -1.14200 0.00000 -0.00019 0.00023 0.00004 -1.14196 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003647 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-3.824725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425386 -0.233834 0.058014 2 6 0 0.013110 0.145855 1.287249 3 6 0 1.349250 0.525975 1.680551 4 6 0 2.479707 -0.088165 1.213489 5 6 0 2.405455 -1.094437 0.182739 6 6 0 1.734004 -0.940516 -0.987278 7 1 0 1.563984 -1.843203 -1.578847 8 6 0 1.776679 0.326567 -1.817325 9 1 0 0.906858 0.444827 -2.475426 10 1 0 1.878516 1.222872 -1.199672 11 1 0 2.655980 0.273523 -2.474478 12 1 0 2.761124 -2.091079 0.456000 13 1 0 3.399907 0.026238 1.786153 14 1 0 1.444125 1.135784 2.578808 15 1 0 -0.662859 -0.020450 2.130960 16 6 0 -1.743733 -0.943599 -0.131016 17 1 0 -1.608134 -1.874331 -0.698671 18 1 0 -2.205082 -1.208740 0.826594 19 1 0 -2.457988 -0.333194 -0.701468 20 1 0 -0.037819 0.211391 -0.831863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359213 0.000000 3 C 2.521760 1.443762 0.000000 4 C 3.129841 2.478771 1.368667 0.000000 5 C 2.961394 2.912315 2.446374 1.442408 0.000000 6 C 2.501000 3.052073 3.068541 2.475065 1.357748 7 H 3.037594 3.817862 4.035194 3.422841 2.090911 8 C 2.946190 3.575082 3.529532 3.138802 2.532759 9 H 2.941730 3.878903 4.180244 4.045495 3.417744 10 H 3.001955 3.290058 3.010228 2.811333 2.749299 11 H 4.020665 4.599092 4.362974 3.709851 2.999147 12 H 3.709663 3.639565 3.215881 2.159780 1.092917 13 H 4.205588 3.425436 2.113311 1.089863 2.194489 14 H 3.424227 2.167000 1.089832 2.105844 3.411625 15 H 2.097387 1.093819 2.133080 3.274455 3.789929 16 C 1.509151 2.506967 3.874012 4.514079 4.163767 17 H 2.159327 3.263964 4.490912 4.853575 4.182585 18 H 2.169902 2.639603 4.046203 4.832455 4.656680 19 H 2.172131 3.207928 4.572444 5.301691 5.001439 20 H 1.067855 2.120736 2.887066 3.257473 2.950287 6 7 8 9 10 6 C 0.000000 7 H 1.092568 0.000000 8 C 1.515354 2.193174 0.000000 9 H 2.194979 2.543767 1.097120 0.000000 10 H 2.178587 3.105402 1.093265 1.782421 0.000000 11 H 2.129717 2.544629 1.099015 1.757490 1.769420 12 H 2.112302 2.373855 3.461524 4.296787 3.808217 13 H 3.376650 4.264815 3.963599 4.954954 3.558330 14 H 4.136668 5.116134 4.482344 5.129460 3.804365 15 H 4.039168 4.695096 4.654107 4.888690 4.370074 16 C 3.581599 3.721088 4.104907 3.801266 4.353885 17 H 3.482125 3.292114 4.189547 3.854937 4.690459 18 H 4.344937 4.516032 5.020149 4.829264 5.166649 19 H 4.245388 4.384767 4.428637 3.882581 4.634093 20 H 2.119057 2.710187 2.068043 1.910028 2.197889 11 12 13 14 15 11 H 0.000000 12 H 3.766975 0.000000 13 H 4.332154 2.580772 0.000000 14 H 5.267617 4.080863 2.384214 0.000000 15 H 5.684292 4.337817 4.077638 2.444755 0.000000 16 C 5.131343 4.685620 5.574330 4.672197 2.671522 17 H 5.094059 4.524452 5.904827 5.396198 3.512439 18 H 6.060041 5.057575 5.819091 4.678008 2.343471 19 H 5.446497 5.627523 6.374353 5.305148 3.367929 20 H 3.155724 3.846302 4.325072 3.831885 3.036897 16 17 18 19 20 16 C 0.000000 17 H 1.098582 0.000000 18 H 1.095518 1.767991 0.000000 19 H 1.099167 1.759932 1.779189 0.000000 20 H 2.176082 2.614167 3.076407 2.484108 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5103838 1.7987419 1.2740110 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.5190718486 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000018 0.000020 -0.000075 Rot= 1.000000 -0.000015 -0.000009 -0.000003 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) = -311.982274046 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026138038 0.008558623 0.012659900 2 6 0.000000966 -0.000003777 -0.000013586 3 6 0.000000314 -0.000000029 -0.000007786 4 6 -0.000000816 0.000001105 -0.000002317 5 6 -0.000002306 0.000006946 0.000012994 6 6 0.026137692 -0.008556434 -0.012659669 7 1 0.000000187 0.000001101 -0.000001710 8 6 -0.000005857 0.000002794 -0.000001918 9 1 0.000001790 0.000001321 -0.000000038 10 1 0.000000248 -0.000001622 0.000000552 11 1 0.000000669 -0.000001980 -0.000000539 12 1 0.000002111 -0.000000937 -0.000000238 13 1 -0.000000778 -0.000005339 0.000002076 14 1 0.000002170 -0.000001689 0.000001893 15 1 0.000001376 0.000000166 0.000002130 16 6 -0.000004100 -0.000001485 -0.000005935 17 1 0.000000449 0.000001389 0.000002022 18 1 -0.000000136 0.000000359 0.000001287 19 1 0.000002043 0.000000695 0.000002681 20 1 0.000002016 -0.000001209 0.000008201 ------------------------------------------------------------------- Cartesian Forces: Max 0.026138038 RMS 0.005527778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029393084 RMS 0.003294197 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.21D-08 DEPred=-3.82D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.74D-03 DXMaxT set to 1.44D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00151 0.00534 0.00709 0.01418 0.01907 Eigenvalues --- 0.02122 0.02226 0.02426 0.02642 0.03056 Eigenvalues --- 0.03604 0.04951 0.06596 0.06779 0.07000 Eigenvalues --- 0.07268 0.12003 0.12773 0.13136 0.13897 Eigenvalues --- 0.14563 0.14943 0.15138 0.15714 0.15967 Eigenvalues --- 0.16297 0.16497 0.16831 0.18874 0.19961 Eigenvalues --- 0.20923 0.21988 0.25667 0.29350 0.30269 Eigenvalues --- 0.33155 0.33344 0.33815 0.34052 0.34086 Eigenvalues --- 0.34360 0.34509 0.34800 0.35021 0.35049 Eigenvalues --- 0.35250 0.35313 0.37289 0.42854 0.47446 Eigenvalues --- 0.51603 0.56187 0.672831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.92153664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13608 -0.08558 -0.05562 0.00512 Iteration 1 RMS(Cart)= 0.00006679 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56854 -0.00017 0.00004 -0.00006 -0.00002 2.56852 R2 4.72621 0.02939 -0.00000 0.00000 0.00000 4.72621 R3 2.85188 0.00000 0.00001 -0.00001 0.00000 2.85189 R4 2.01795 -0.00001 0.00001 -0.00003 -0.00002 2.01793 R5 2.72832 0.00053 -0.00003 0.00001 -0.00002 2.72829 R6 2.06702 0.00000 -0.00000 0.00000 0.00000 2.06702 R7 2.58641 0.00086 -0.00001 0.00001 0.00000 2.58641 R8 2.05948 0.00000 0.00000 -0.00000 0.00000 2.05949 R9 2.72576 0.00039 -0.00002 -0.00002 -0.00004 2.72572 R10 2.05954 -0.00000 0.00000 -0.00000 0.00000 2.05954 R11 2.56577 -0.00008 -0.00004 0.00007 0.00003 2.56580 R12 2.06531 0.00000 -0.00000 0.00001 0.00001 2.06532 R13 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06466 R14 2.86360 0.00000 -0.00000 0.00001 0.00001 2.86361 R15 2.07326 -0.00000 -0.00000 -0.00001 -0.00001 2.07325 R16 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R17 2.07684 0.00000 -0.00000 0.00001 0.00000 2.07684 R18 2.07602 -0.00000 -0.00001 -0.00000 -0.00001 2.07601 R19 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R20 2.07712 -0.00000 -0.00000 -0.00001 -0.00001 2.07711 A1 2.12525 0.00000 0.00000 0.00002 0.00003 2.12527 A2 2.11775 -0.00001 0.00000 -0.00006 -0.00006 2.11769 A3 1.99189 0.00000 -0.00001 0.00004 0.00002 1.99192 A4 2.23760 0.00141 0.00001 0.00000 0.00001 2.23761 A5 2.04400 -0.00066 0.00000 0.00001 0.00002 2.04402 A6 1.98431 -0.00070 -0.00002 -0.00000 -0.00003 1.98428 A7 2.15710 0.00255 0.00003 -0.00003 -0.00000 2.15710 A8 2.04027 -0.00127 -0.00002 0.00002 -0.00000 2.04026 A9 2.04929 -0.00126 -0.00002 -0.00001 -0.00002 2.04926 A10 2.11108 0.00252 0.00001 -0.00001 0.00000 2.11109 A11 2.06118 -0.00132 -0.00001 0.00000 -0.00001 2.06117 A12 2.08539 -0.00117 -0.00001 -0.00001 -0.00002 2.08536 A13 2.16780 0.00096 0.00002 0.00003 0.00004 2.16784 A14 2.02724 -0.00048 0.00000 -0.00002 -0.00002 2.02722 A15 2.07119 -0.00040 -0.00001 0.00000 -0.00001 2.07118 A16 2.03743 0.00000 -0.00000 -0.00001 -0.00001 2.03742 A17 2.15662 0.00000 -0.00000 0.00001 0.00001 2.15663 A18 1.98083 -0.00000 -0.00001 -0.00001 -0.00002 1.98081 A19 1.97836 0.00000 0.00001 0.00001 0.00002 1.97838 A20 1.95917 -0.00000 -0.00001 0.00001 -0.00001 1.95916 A21 1.88568 -0.00000 -0.00002 -0.00001 -0.00003 1.88565 A22 1.90114 0.00000 0.00001 0.00000 0.00001 1.90115 A23 1.85547 -0.00000 0.00000 -0.00001 -0.00000 1.85547 A24 1.87849 0.00000 0.00001 -0.00001 0.00000 1.87849 A25 1.93408 -0.00000 -0.00001 0.00001 -0.00000 1.93408 A26 1.95219 -0.00000 -0.00000 -0.00001 -0.00001 1.95218 A27 1.95141 -0.00000 0.00001 -0.00001 -0.00000 1.95140 A28 1.87403 0.00000 -0.00000 0.00000 -0.00000 1.87402 A29 1.85722 0.00000 0.00001 0.00001 0.00003 1.85725 A30 1.89063 0.00000 0.00000 -0.00000 0.00000 1.89063 D1 2.85474 0.00011 -0.00003 0.00005 0.00001 2.85475 D2 -0.07414 -0.00011 0.00004 -0.00004 0.00001 -0.07414 D3 -0.63508 0.00011 -0.00006 0.00005 -0.00000 -0.63509 D4 2.71922 -0.00011 0.00002 -0.00003 -0.00001 2.71921 D5 -2.21468 0.00000 0.00002 -0.00001 0.00002 -2.21467 D6 -0.12416 0.00000 0.00001 -0.00001 0.00000 -0.12416 D7 1.99972 -0.00000 0.00001 -0.00002 -0.00001 1.99971 D8 1.25195 0.00000 0.00004 0.00000 0.00005 1.25200 D9 -2.94071 0.00000 0.00003 0.00000 0.00003 -2.94068 D10 -0.81683 -0.00000 0.00003 -0.00001 0.00002 -0.81681 D11 -0.67825 -0.00036 0.00013 -0.00013 -0.00000 -0.67825 D12 2.75847 -0.00016 0.00016 -0.00005 0.00011 2.75859 D13 2.25667 -0.00015 0.00006 -0.00005 0.00001 2.25668 D14 -0.58980 0.00004 0.00010 0.00003 0.00012 -0.58967 D15 0.10264 0.00026 -0.00000 0.00005 0.00005 0.10268 D16 -2.79684 0.00031 0.00006 0.00012 0.00018 -2.79666 D17 2.94769 0.00007 -0.00004 -0.00003 -0.00006 2.94763 D18 0.04822 0.00012 0.00002 0.00005 0.00007 0.04829 D19 0.87533 0.00059 -0.00008 0.00001 -0.00007 0.87526 D20 -2.06620 0.00020 -0.00009 -0.00005 -0.00014 -2.06634 D21 -2.51169 0.00053 -0.00014 -0.00007 -0.00021 -2.51189 D22 0.82996 0.00014 -0.00015 -0.00012 -0.00027 0.82969 D23 -2.90723 -0.00020 0.00002 -0.00004 -0.00002 -2.90725 D24 0.75011 -0.00020 0.00005 -0.00001 0.00004 0.75015 D25 0.02963 0.00020 0.00003 0.00001 0.00004 0.02967 D26 -2.59622 0.00020 0.00006 0.00004 0.00011 -2.59611 D27 -2.73308 -0.00000 -0.00002 0.00003 0.00002 -2.73306 D28 -0.56984 0.00000 -0.00001 0.00005 0.00004 -0.56981 D29 1.49867 -0.00000 -0.00001 0.00004 0.00002 1.49869 D30 0.90948 -0.00000 0.00001 0.00006 0.00008 0.90955 D31 3.07271 0.00000 0.00002 0.00008 0.00010 3.07281 D32 -1.14196 -0.00000 0.00001 0.00007 0.00008 -1.14188 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.455984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3592 -DE/DX = -0.0002 ! ! R2 R(1,6) 2.501 -DE/DX = 0.0294 ! ! R3 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0679 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4438 -DE/DX = 0.0005 ! ! R6 R(2,15) 1.0938 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3687 -DE/DX = 0.0009 ! ! R8 R(3,14) 1.0898 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4424 -DE/DX = 0.0004 ! ! R10 R(4,13) 1.0899 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3577 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0929 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5154 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0971 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0933 -DE/DX = 0.0 ! ! R17 R(8,11) 1.099 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0986 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.7678 -DE/DX = 0.0 ! ! A2 A(2,1,20) 121.3379 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.2048 -DE/DX = 0.0014 ! ! A5 A(1,2,15) 117.1126 -DE/DX = -0.0007 ! ! A6 A(3,2,15) 113.6924 -DE/DX = -0.0007 ! ! A7 A(2,3,4) 123.5926 -DE/DX = 0.0026 ! ! A8 A(2,3,14) 116.8986 -DE/DX = -0.0013 ! ! A9 A(4,3,14) 117.4154 -DE/DX = -0.0013 ! ! A10 A(3,4,5) 120.9561 -DE/DX = 0.0025 ! ! A11 A(3,4,13) 118.0969 -DE/DX = -0.0013 ! ! A12 A(5,4,13) 119.484 -DE/DX = -0.0012 ! ! A13 A(4,5,6) 124.2059 -DE/DX = 0.001 ! ! A14 A(4,5,12) 116.1521 -DE/DX = -0.0005 ! ! A15 A(6,5,12) 118.6706 -DE/DX = -0.0004 ! ! A16 A(5,6,7) 116.7359 -DE/DX = 0.0 ! ! A17 A(5,6,8) 123.5652 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.4934 -DE/DX = 0.0 ! ! A19 A(6,8,9) 113.3517 -DE/DX = 0.0 ! ! A20 A(6,8,10) 112.2521 -DE/DX = 0.0 ! ! A21 A(6,8,11) 108.0414 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.9273 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.3109 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.6295 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.8147 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.8525 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.8073 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.3738 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.4109 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3249 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 163.5644 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -4.2482 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -36.3877 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 155.7998 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -126.8921 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -7.1141 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 114.5755 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 71.7316 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -168.4904 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -46.8008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -38.8607 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 158.0489 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 129.2976 -DE/DX = -0.0002 ! ! D14 D(15,2,3,14) -33.7928 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 5.8806 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) -160.2469 -DE/DX = 0.0003 ! ! D17 D(14,3,4,5) 168.8902 -DE/DX = 0.0001 ! ! D18 D(14,3,4,13) 2.7626 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 50.1528 -DE/DX = 0.0006 ! ! D20 D(3,4,5,12) -118.3846 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -143.9092 -DE/DX = 0.0005 ! ! D22 D(13,4,5,12) 47.5534 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -166.5718 -DE/DX = -0.0002 ! ! D24 D(4,5,6,8) 42.9783 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 1.6976 -DE/DX = 0.0002 ! ! D26 D(12,5,6,8) -148.7524 -DE/DX = 0.0002 ! ! D27 D(5,6,8,9) -156.5939 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -32.6497 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 85.8674 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 52.1091 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 176.0532 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -65.4297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02235714 RMS(Int)= 0.00178060 Iteration 2 RMS(Cart)= 0.00010018 RMS(Int)= 0.00177964 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00177964 Iteration 1 RMS(Cart)= 0.00065082 RMS(Int)= 0.00005177 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446601 -0.232033 0.063313 2 6 0 0.003070 0.142249 1.289877 3 6 0 1.342038 0.519707 1.679454 4 6 0 2.477455 -0.087789 1.211419 5 6 0 2.421428 -1.091891 0.176476 6 6 0 1.760130 -0.944313 -0.999983 7 1 0 1.606030 -1.848276 -1.593961 8 6 0 1.797175 0.323907 -1.828569 9 1 0 0.932738 0.433222 -2.495250 10 1 0 1.883006 1.220716 -1.209220 11 1 0 2.683532 0.281077 -2.476932 12 1 0 2.785367 -2.085210 0.450956 13 1 0 3.393769 0.031110 1.789375 14 1 0 1.436805 1.125560 2.580398 15 1 0 -0.667763 -0.026238 2.137249 16 6 0 -1.768027 -0.938325 -0.117046 17 1 0 -1.639241 -1.867299 -0.689142 18 1 0 -2.221788 -1.205924 0.843504 19 1 0 -2.485783 -0.324360 -0.679210 20 1 0 -0.065644 0.215595 -0.828197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358952 0.000000 3 C 2.525124 1.444673 0.000000 4 C 3.144687 2.486294 1.370139 0.000000 5 C 2.996290 2.934488 2.453829 1.443075 0.000000 6 C 2.551000 3.084045 3.081807 2.477597 1.357627 7 H 3.093879 3.853335 4.048738 3.424741 2.090799 8 C 2.987108 3.602294 3.542839 3.142260 2.532663 9 H 2.981842 3.908469 4.195612 4.049320 3.417643 10 H 3.026035 3.307981 3.021340 2.815146 2.749219 11 H 4.063725 4.625257 4.374025 3.712473 2.999052 12 H 3.745684 3.661494 3.221491 2.159353 1.092920 13 H 4.218646 3.429095 2.111968 1.089863 2.192720 14 H 3.424324 2.165166 1.089834 2.104584 3.415467 15 H 2.095824 1.093821 2.132353 3.279230 3.810952 16 C 1.509153 2.506762 3.876309 4.529056 4.202532 17 H 2.159323 3.263738 4.494004 4.870932 4.223694 18 H 2.169896 2.639471 4.046908 4.844427 4.692269 19 H 2.172125 3.207712 4.574708 5.316406 5.040042 20 H 1.067844 2.120458 2.891776 3.274054 2.984027 6 7 8 9 10 6 C 0.000000 7 H 1.092569 0.000000 8 C 1.515357 2.193161 0.000000 9 H 2.194994 2.543791 1.097116 0.000000 10 H 2.178584 3.105391 1.093264 1.782422 0.000000 11 H 2.129702 2.544561 1.099017 1.757488 1.769423 12 H 2.111393 2.372479 3.460722 4.295912 3.807832 13 H 3.376498 4.263222 3.965395 4.957456 3.562182 14 H 4.148257 5.128120 4.495721 5.147389 3.816982 15 H 4.071824 4.734119 4.682546 4.922677 4.388641 16 C 3.636964 3.793883 4.151289 3.851120 4.379993 17 H 3.536135 3.369102 4.231860 3.894804 4.713019 18 H 4.395743 4.583235 5.062847 4.876998 5.191491 19 H 4.302908 4.461168 4.481630 3.944390 4.664170 20 H 2.169873 2.764137 2.117208 1.955298 2.225462 11 12 13 14 15 11 H 0.000000 12 H 3.765928 0.000000 13 H 4.332239 2.576884 0.000000 14 H 5.276748 4.081935 2.377656 0.000000 15 H 5.711067 4.359709 4.076806 2.439718 0.000000 16 C 5.183858 4.729838 5.587341 4.669772 2.669144 17 H 5.147629 4.574327 5.922685 5.395290 3.510237 18 H 6.107260 5.098905 5.827469 4.673105 2.341032 19 H 5.506376 5.671233 6.386658 5.302264 3.365489 20 H 3.206335 3.880490 4.342034 3.834568 3.035606 16 17 18 19 20 16 C 0.000000 17 H 1.098578 0.000000 18 H 1.095520 1.767988 0.000000 19 H 1.099161 1.759941 1.779187 0.000000 20 H 2.176092 2.614191 3.076403 2.484113 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5050407 1.7702067 1.2569030 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.3158740029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.83D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= -0.000287 -0.000772 -0.001948 Rot= 1.000000 -0.000053 0.000060 0.000061 Ang= -0.01 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) = -311.984911039 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025031444 0.008776842 0.013235245 2 6 0.000271008 -0.001294865 -0.001008228 3 6 0.001973743 -0.000657802 -0.000560636 4 6 -0.001534166 0.001253670 0.001058585 5 6 -0.002329726 -0.000145359 -0.000239221 6 6 0.026000337 -0.007438647 -0.012107683 7 1 0.000008446 -0.000029433 0.000053311 8 6 -0.001893477 0.000006012 0.000909147 9 1 -0.000203471 0.000024860 0.000209765 10 1 0.000013090 0.000041781 -0.000022778 11 1 -0.000057677 -0.000109766 0.000006552 12 1 -0.000217843 -0.000092383 0.000192116 13 1 0.000138902 0.000213675 -0.000097802 14 1 0.000057369 0.000146407 -0.000018970 15 1 0.000100613 -0.000268237 0.000141471 16 6 0.000106047 0.000195898 -0.000002246 17 1 0.000058046 0.000018668 -0.000024117 18 1 0.000025223 0.000031434 0.000009779 19 1 -0.000013903 -0.000006022 -0.000038448 20 1 0.002528884 -0.000666732 -0.001695843 ------------------------------------------------------------------- Cartesian Forces: Max 0.026000337 RMS 0.005460881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024884858 RMS 0.002877407 Search for a local minimum. Step number 1 out of a maximum of 92 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.00534 0.00708 0.01418 0.01907 Eigenvalues --- 0.02122 0.02225 0.02427 0.02642 0.03056 Eigenvalues --- 0.03604 0.04951 0.06596 0.06779 0.07000 Eigenvalues --- 0.07268 0.12004 0.12774 0.13136 0.13899 Eigenvalues --- 0.14564 0.14946 0.15139 0.15715 0.15967 Eigenvalues --- 0.16297 0.16497 0.16832 0.18875 0.19962 Eigenvalues --- 0.20924 0.21989 0.25667 0.29350 0.30269 Eigenvalues --- 0.33155 0.33345 0.33815 0.34052 0.34086 Eigenvalues --- 0.34360 0.34509 0.34800 0.35021 0.35049 Eigenvalues --- 0.35250 0.35313 0.37290 0.42854 0.47447 Eigenvalues --- 0.51606 0.56185 0.672831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.58985204D-04 EMin= 1.51240524D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03114368 RMS(Int)= 0.00056569 Iteration 2 RMS(Cart)= 0.00074499 RMS(Int)= 0.00008792 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008792 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56805 -0.00112 0.00000 -0.00811 -0.00810 2.55995 R2 4.82069 0.02488 0.00000 0.00000 0.00000 4.82069 R3 2.85189 -0.00026 0.00000 -0.00102 -0.00102 2.85087 R4 2.01793 0.00204 0.00000 -0.00107 -0.00107 2.01687 R5 2.73004 0.00038 0.00000 0.00828 0.00827 2.73831 R6 2.06702 0.00009 0.00000 -0.00021 -0.00021 2.06681 R7 2.58919 -0.00174 0.00000 -0.01192 -0.01195 2.57724 R8 2.05949 0.00007 0.00000 0.00023 0.00023 2.05971 R9 2.72702 0.00101 0.00000 0.00979 0.00978 2.73680 R10 2.05954 0.00009 0.00000 0.00016 0.00016 2.05970 R11 2.56554 -0.00070 0.00000 -0.00985 -0.00985 2.55570 R12 2.06532 0.00006 0.00000 -0.00017 -0.00017 2.06515 R13 2.06466 -0.00001 0.00000 -0.00027 -0.00027 2.06438 R14 2.86361 -0.00069 0.00000 -0.00241 -0.00241 2.86120 R15 2.07325 0.00004 0.00000 0.00011 0.00011 2.07336 R16 2.06597 0.00002 0.00000 -0.00023 -0.00023 2.06574 R17 2.07684 -0.00005 0.00000 -0.00006 -0.00006 2.07678 R18 2.07601 0.00000 0.00000 0.00047 0.00047 2.07648 R19 2.07023 -0.00001 0.00000 0.00001 0.00001 2.07024 R20 2.07711 0.00003 0.00000 -0.00015 -0.00015 2.07697 A1 2.12527 0.00040 0.00000 0.00320 0.00289 2.12816 A2 2.11769 -0.00048 0.00000 0.00933 0.00903 2.12672 A3 1.99192 0.00032 0.00000 0.00091 0.00057 1.99249 A4 2.24214 0.00047 0.00000 0.00029 0.00024 2.24238 A5 2.04189 -0.00023 0.00000 0.00074 0.00074 2.04263 A6 1.98205 -0.00013 0.00000 0.00090 0.00090 1.98295 A7 2.16529 0.00254 0.00000 -0.00613 -0.00624 2.15905 A8 2.03618 -0.00111 0.00000 0.00224 0.00222 2.03840 A9 2.04521 -0.00120 0.00000 0.00840 0.00839 2.05360 A10 2.11920 0.00290 0.00000 -0.01093 -0.01107 2.10813 A11 2.05693 -0.00130 0.00000 0.00988 0.00985 2.06678 A12 2.08159 -0.00143 0.00000 0.00578 0.00574 2.08733 A13 2.17093 0.00151 0.00000 -0.00194 -0.00197 2.16895 A14 2.02567 -0.00060 0.00000 0.00337 0.00338 2.02905 A15 2.06989 -0.00079 0.00000 -0.00013 -0.00013 2.06976 A16 2.03742 -0.00082 0.00000 0.00311 0.00280 2.04022 A17 2.15663 0.00152 0.00000 0.01171 0.01143 2.16806 A18 1.98081 -0.00005 0.00000 0.00380 0.00350 1.98431 A19 1.97838 -0.00020 0.00000 0.00060 0.00060 1.97898 A20 1.95916 0.00009 0.00000 0.00050 0.00050 1.95966 A21 1.88565 -0.00007 0.00000 -0.00079 -0.00079 1.88486 A22 1.90115 -0.00003 0.00000 -0.00035 -0.00035 1.90080 A23 1.85547 0.00017 0.00000 -0.00134 -0.00134 1.85413 A24 1.87849 0.00005 0.00000 0.00133 0.00133 1.87982 A25 1.93408 -0.00009 0.00000 -0.00054 -0.00054 1.93354 A26 1.95218 -0.00003 0.00000 0.00069 0.00069 1.95287 A27 1.95140 0.00004 0.00000 -0.00049 -0.00049 1.95091 A28 1.87402 0.00006 0.00000 0.00058 0.00058 1.87460 A29 1.85725 0.00001 0.00000 -0.00004 -0.00004 1.85721 A30 1.89063 0.00002 0.00000 -0.00020 -0.00020 1.89043 D1 2.85510 0.00094 0.00000 0.02455 0.02447 2.87957 D2 -0.07449 0.00030 0.00000 0.01263 0.01255 -0.06194 D3 -0.63474 0.00185 0.00000 0.07165 0.07172 -0.56302 D4 2.71886 0.00121 0.00000 0.05972 0.05980 2.77866 D5 -2.21467 0.00035 0.00000 0.02672 0.02669 -2.18797 D6 -0.12416 0.00035 0.00000 0.02755 0.02753 -0.09664 D7 1.99971 0.00037 0.00000 0.02745 0.02742 2.02713 D8 1.25200 -0.00035 0.00000 -0.01877 -0.01874 1.23325 D9 -2.94068 -0.00035 0.00000 -0.01794 -0.01791 -2.95860 D10 -0.81681 -0.00032 0.00000 -0.01805 -0.01802 -0.83483 D11 -0.67938 0.00024 0.00000 -0.00851 -0.00851 -0.68789 D12 2.75805 -0.00044 0.00000 -0.02784 -0.02783 2.73023 D13 2.25620 0.00085 0.00000 0.00307 0.00306 2.25927 D14 -0.58955 0.00017 0.00000 -0.01626 -0.01625 -0.60580 D15 0.10350 -0.00029 0.00000 0.00206 0.00205 0.10555 D16 -2.79569 -0.00086 0.00000 -0.02095 -0.02099 -2.81668 D17 2.94785 0.00042 0.00000 0.02051 0.02054 2.96838 D18 0.04866 -0.00015 0.00000 -0.00250 -0.00250 0.04616 D19 0.87715 -0.00043 0.00000 0.04078 0.04077 0.91793 D20 -2.06571 -0.00104 0.00000 0.03307 0.03307 -2.03264 D21 -2.51019 0.00018 0.00000 0.06461 0.06459 -2.44559 D22 0.83014 -0.00043 0.00000 0.05690 0.05689 0.88703 D23 -2.90789 -0.00088 0.00000 -0.02123 -0.02121 -2.92910 D24 0.74951 -0.00226 0.00000 -0.06332 -0.06333 0.68618 D25 0.03031 -0.00023 0.00000 -0.01299 -0.01298 0.01734 D26 -2.59547 -0.00161 0.00000 -0.05507 -0.05510 -2.65057 D27 -2.73306 0.00073 0.00000 0.03556 0.03559 -2.69747 D28 -0.56981 0.00060 0.00000 0.03596 0.03599 -0.53381 D29 1.49869 0.00068 0.00000 0.03739 0.03742 1.53611 D30 0.90955 -0.00039 0.00000 -0.00504 -0.00507 0.90448 D31 3.07281 -0.00052 0.00000 -0.00464 -0.00467 3.06814 D32 -1.14188 -0.00044 0.00000 -0.00321 -0.00324 -1.14512 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.130221 0.001800 NO RMS Displacement 0.030935 0.001200 NO Predicted change in Energy=-2.892971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439205 -0.249804 0.066475 2 6 0 0.009048 0.129162 1.287364 3 6 0 1.349824 0.519375 1.674398 4 6 0 2.478789 -0.088463 1.209675 5 6 0 2.403780 -1.102646 0.178540 6 6 0 1.770531 -0.939709 -1.005299 7 1 0 1.609575 -1.837001 -1.607254 8 6 0 1.794226 0.339697 -1.814625 9 1 0 0.923076 0.455735 -2.471455 10 1 0 1.882763 1.227802 -1.183447 11 1 0 2.673530 0.308637 -2.473129 12 1 0 2.732655 -2.105528 0.461993 13 1 0 3.406926 0.047188 1.764780 14 1 0 1.442028 1.149980 2.558613 15 1 0 -0.662298 -0.032303 2.135552 16 6 0 -1.768456 -0.939284 -0.116889 17 1 0 -1.644253 -1.888341 -0.656592 18 1 0 -2.245829 -1.167782 0.842318 19 1 0 -2.464105 -0.331918 -0.712847 20 1 0 -0.024909 0.146685 -0.833658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354665 0.000000 3 C 2.525407 1.449049 0.000000 4 C 3.138093 2.480528 1.363817 0.000000 5 C 2.970263 2.912316 2.445275 1.448252 0.000000 6 C 2.551000 3.082468 3.080049 2.476360 1.352416 7 H 3.085135 3.847895 4.048360 3.427537 2.087845 8 C 2.978969 3.585180 3.521797 3.130230 2.534682 9 H 2.965583 3.882115 4.168244 4.033251 3.412258 10 H 3.022774 3.289791 2.992185 2.795503 2.749083 11 H 4.055930 4.612265 4.358737 3.709267 3.015930 12 H 3.696057 3.618440 3.205037 2.166108 1.092829 13 H 4.214875 3.432232 2.112533 1.089945 2.201041 14 H 3.421869 2.170616 1.089954 2.104340 3.415266 15 H 2.092404 1.093709 2.136738 3.275184 3.791618 16 C 1.508613 2.504601 3.880730 4.530205 4.185872 17 H 2.158650 3.253104 4.493897 4.870522 4.207295 18 H 2.169909 2.639053 4.058027 4.860236 4.697202 19 H 2.171245 3.214020 4.579268 5.309196 5.008483 20 H 1.067279 2.121367 2.884292 3.240218 2.912715 6 7 8 9 10 6 C 0.000000 7 H 1.092424 0.000000 8 C 1.514083 2.194336 0.000000 9 H 2.194323 2.544555 1.097175 0.000000 10 H 2.177713 3.106004 1.093140 1.782148 0.000000 11 H 2.127980 2.546665 1.098986 1.756624 1.770157 12 H 2.106600 2.369641 3.470268 4.294154 3.813250 13 H 3.365278 4.260429 3.936814 4.927688 3.522636 14 H 4.144416 5.128798 4.461593 5.104201 3.768729 15 H 4.075167 4.735709 4.666560 4.896540 4.368175 16 C 3.648795 3.799760 4.148590 3.838542 4.377809 17 H 3.561215 3.390249 4.257737 3.921683 4.735796 18 H 4.426833 4.616535 5.064966 4.864037 5.185347 19 H 4.288016 4.433972 4.449535 3.896934 4.642139 20 H 2.105545 2.684213 2.075765 1.917437 2.220446 11 12 13 14 15 11 H 0.000000 12 H 3.800872 0.000000 13 H 4.308840 2.605011 0.000000 14 H 5.248132 4.081649 2.388963 0.000000 15 H 5.699468 4.315642 4.086854 2.450503 0.000000 16 C 5.180773 4.685640 5.594496 4.672316 2.668274 17 H 5.173951 4.522800 5.926527 5.393892 3.493591 18 H 6.113272 5.080286 5.854974 4.681664 2.338661 19 H 5.468473 5.615359 6.383679 5.306255 3.383733 20 H 3.161593 3.788843 4.305726 3.829623 3.042123 16 17 18 19 20 16 C 0.000000 17 H 1.098824 0.000000 18 H 1.095525 1.768567 0.000000 19 H 1.099084 1.760050 1.779003 0.000000 20 H 2.175555 2.606714 3.077207 2.488641 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5163430 1.7729983 1.2634668 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.9066194402 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.83D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.001446 -0.004222 0.002583 Rot= 0.999999 -0.001141 -0.000167 -0.000313 Ang= -0.14 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 Symmetry not 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) = -311.985191580 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027297864 0.008398050 0.012635855 2 6 0.000200336 0.000011072 0.000440788 3 6 -0.000418583 0.000175090 0.000301858 4 6 0.000268016 -0.000216081 0.000008187 5 6 0.000324961 -0.000180691 0.000436376 6 6 0.026803302 -0.008362401 -0.013718750 7 1 -0.000059916 -0.000006550 0.000029661 8 6 0.000000640 0.000035776 -0.000002443 9 1 -0.000036206 -0.000008480 0.000061193 10 1 -0.000017980 -0.000003510 -0.000020225 11 1 0.000023038 0.000041835 -0.000049975 12 1 0.000066630 0.000035625 0.000031450 13 1 0.000032854 0.000032404 -0.000101063 14 1 0.000012985 -0.000008161 -0.000011739 15 1 -0.000044294 0.000149292 0.000007296 16 6 0.000081042 -0.000023994 0.000090989 17 1 -0.000036475 0.000014951 -0.000030325 18 1 -0.000001206 0.000001309 -0.000008462 19 1 -0.000020677 0.000007508 -0.000023514 20 1 0.000119395 -0.000093043 -0.000077158 ------------------------------------------------------------------- Cartesian Forces: Max 0.027297864 RMS 0.005705265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030274571 RMS 0.003396037 Search for a local minimum. Step number 2 out of a maximum of 92 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-04 DEPred=-2.89D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.4211D+00 5.8208D-01 Trust test= 9.70D-01 RLast= 1.94D-01 DXMaxT set to 1.44D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00545 0.00765 0.01369 0.01900 Eigenvalues --- 0.02109 0.02190 0.02426 0.02635 0.03070 Eigenvalues --- 0.03598 0.04793 0.06593 0.06778 0.07003 Eigenvalues --- 0.07271 0.12014 0.12805 0.13120 0.13892 Eigenvalues --- 0.14634 0.14963 0.15178 0.15710 0.15970 Eigenvalues --- 0.16296 0.16500 0.16849 0.18896 0.20007 Eigenvalues --- 0.20928 0.21978 0.25596 0.29338 0.30274 Eigenvalues --- 0.33150 0.33343 0.33821 0.34053 0.34087 Eigenvalues --- 0.34375 0.34509 0.34804 0.35021 0.35050 Eigenvalues --- 0.35251 0.35304 0.37673 0.42434 0.47554 Eigenvalues --- 0.51666 0.56477 0.672741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.20735469D-06 EMin= 1.51280834D-03 Quartic linear search produced a step of 0.00713. Iteration 1 RMS(Cart)= 0.00610435 RMS(Int)= 0.00002006 Iteration 2 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55995 0.00040 -0.00006 0.00152 0.00147 2.56141 R2 4.82069 0.03027 0.00000 0.00000 0.00000 4.82069 R3 2.85087 -0.00002 -0.00001 0.00004 0.00003 2.85090 R4 2.01687 0.00008 -0.00001 -0.00039 -0.00040 2.01647 R5 2.73831 0.00056 0.00006 -0.00117 -0.00112 2.73719 R6 2.06681 0.00001 -0.00000 -0.00001 -0.00001 2.06680 R7 2.57724 0.00138 -0.00009 0.00116 0.00108 2.57832 R8 2.05971 -0.00001 0.00000 -0.00004 -0.00004 2.05967 R9 2.73680 0.00050 0.00007 -0.00081 -0.00074 2.73606 R10 2.05970 -0.00002 0.00000 -0.00006 -0.00006 2.05964 R11 2.55570 0.00061 -0.00007 0.00134 0.00127 2.55697 R12 2.06515 -0.00000 -0.00000 -0.00007 -0.00007 2.06507 R13 2.06438 -0.00000 -0.00000 -0.00005 -0.00005 2.06433 R14 2.86120 0.00006 -0.00002 0.00021 0.00019 2.86140 R15 2.07336 -0.00001 0.00000 0.00005 0.00005 2.07341 R16 2.06574 -0.00002 -0.00000 -0.00009 -0.00009 2.06564 R17 2.07678 0.00005 -0.00000 0.00011 0.00011 2.07689 R18 2.07648 -0.00000 0.00000 -0.00004 -0.00004 2.07644 R19 2.07024 -0.00001 0.00000 -0.00005 -0.00005 2.07019 R20 2.07697 0.00003 -0.00000 0.00016 0.00015 2.07712 A1 2.12816 -0.00005 0.00002 -0.00108 -0.00106 2.12710 A2 2.12672 0.00004 0.00006 0.00221 0.00227 2.12899 A3 1.99249 0.00003 0.00000 -0.00061 -0.00061 1.99188 A4 2.24238 0.00139 0.00000 0.00219 0.00219 2.24457 A5 2.04263 -0.00065 0.00001 -0.00135 -0.00135 2.04128 A6 1.98295 -0.00068 0.00001 -0.00027 -0.00027 1.98268 A7 2.15905 0.00267 -0.00004 0.00106 0.00101 2.16006 A8 2.03840 -0.00132 0.00002 -0.00055 -0.00053 2.03787 A9 2.05360 -0.00131 0.00006 -0.00025 -0.00019 2.05341 A10 2.10813 0.00267 -0.00008 0.00041 0.00032 2.10845 A11 2.06678 -0.00132 0.00007 0.00050 0.00057 2.06735 A12 2.08733 -0.00131 0.00004 -0.00037 -0.00032 2.08701 A13 2.16895 0.00084 -0.00001 -0.00067 -0.00069 2.16827 A14 2.02905 -0.00047 0.00002 0.00049 0.00052 2.02957 A15 2.06976 -0.00029 -0.00000 0.00053 0.00053 2.07029 A16 2.04022 -0.00003 0.00002 0.00043 0.00044 2.04066 A17 2.16806 0.00007 0.00008 -0.00069 -0.00061 2.16745 A18 1.98431 -0.00000 0.00002 0.00062 0.00064 1.98495 A19 1.97898 -0.00008 0.00000 -0.00027 -0.00027 1.97871 A20 1.95966 0.00001 0.00000 -0.00020 -0.00020 1.95946 A21 1.88486 0.00010 -0.00001 0.00070 0.00069 1.88556 A22 1.90080 -0.00001 -0.00000 -0.00041 -0.00041 1.90039 A23 1.85413 0.00001 -0.00001 -0.00003 -0.00004 1.85409 A24 1.87982 -0.00002 0.00001 0.00028 0.00028 1.88011 A25 1.93354 0.00004 -0.00000 0.00010 0.00009 1.93364 A26 1.95287 0.00001 0.00000 0.00026 0.00027 1.95314 A27 1.95091 -0.00001 -0.00000 -0.00014 -0.00014 1.95077 A28 1.87460 -0.00001 0.00000 0.00013 0.00013 1.87474 A29 1.85721 -0.00004 -0.00000 -0.00035 -0.00035 1.85686 A30 1.89043 -0.00000 -0.00000 -0.00003 -0.00003 1.89040 D1 2.87957 0.00019 0.00017 -0.00167 -0.00150 2.87807 D2 -0.06194 -0.00011 0.00009 -0.00530 -0.00521 -0.06715 D3 -0.56302 0.00023 0.00051 0.00036 0.00088 -0.56214 D4 2.77866 -0.00007 0.00043 -0.00326 -0.00283 2.77583 D5 -2.18797 -0.00000 0.00019 -0.00190 -0.00171 -2.18968 D6 -0.09664 0.00003 0.00020 -0.00149 -0.00130 -0.09793 D7 2.02713 0.00002 0.00020 -0.00144 -0.00124 2.02588 D8 1.23325 -0.00005 -0.00013 -0.00425 -0.00438 1.22887 D9 -2.95860 -0.00002 -0.00013 -0.00385 -0.00398 -2.96257 D10 -0.83483 -0.00003 -0.00013 -0.00379 -0.00392 -0.83875 D11 -0.68789 -0.00021 -0.00006 0.00669 0.00663 -0.68126 D12 2.73023 -0.00014 -0.00020 0.00565 0.00545 2.73568 D13 2.25927 0.00008 0.00002 0.01010 0.01012 2.26939 D14 -0.60580 0.00014 -0.00012 0.00906 0.00894 -0.59686 D15 0.10555 0.00025 0.00001 0.00134 0.00136 0.10690 D16 -2.81668 0.00017 -0.00015 -0.00142 -0.00157 -2.81824 D17 2.96838 0.00019 0.00015 0.00235 0.00249 2.97088 D18 0.04616 0.00011 -0.00002 -0.00041 -0.00043 0.04573 D19 0.91793 0.00047 0.00029 -0.00388 -0.00359 0.91434 D20 -2.03264 0.00006 0.00024 -0.00611 -0.00587 -2.03851 D21 -2.44559 0.00055 0.00046 -0.00098 -0.00052 -2.44611 D22 0.88703 0.00015 0.00041 -0.00321 -0.00280 0.88422 D23 -2.92910 -0.00017 -0.00015 0.00058 0.00043 -2.92867 D24 0.68618 -0.00026 -0.00045 -0.00047 -0.00092 0.68526 D25 0.01734 0.00023 -0.00009 0.00285 0.00276 0.02010 D26 -2.65057 0.00014 -0.00039 0.00180 0.00141 -2.64916 D27 -2.69747 0.00009 0.00025 0.00080 0.00105 -2.69642 D28 -0.53381 0.00002 0.00026 -0.00013 0.00013 -0.53369 D29 1.53611 0.00006 0.00027 0.00054 0.00081 1.53692 D30 0.90448 0.00001 -0.00004 -0.00020 -0.00023 0.90425 D31 3.06814 -0.00006 -0.00003 -0.00112 -0.00116 3.06698 D32 -1.14512 -0.00002 -0.00002 -0.00045 -0.00048 -1.14560 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.026392 0.001800 NO RMS Displacement 0.006105 0.001200 NO Predicted change in Energy=-4.578558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439329 -0.254074 0.064170 2 6 0 0.009445 0.131014 1.283813 3 6 0 1.349946 0.518099 1.672723 4 6 0 2.479512 -0.091538 1.210149 5 6 0 2.405916 -1.104097 0.177865 6 6 0 1.772499 -0.939164 -1.006377 7 1 0 1.611654 -1.835149 -1.610255 8 6 0 1.795140 0.342687 -1.812048 9 1 0 0.923551 0.459860 -2.468137 10 1 0 1.882458 1.228892 -1.178122 11 1 0 2.674215 0.314854 -2.471096 12 1 0 2.737535 -2.106709 0.458914 13 1 0 3.407245 0.043606 1.765991 14 1 0 1.441558 1.149302 2.556546 15 1 0 -0.665999 -0.019267 2.130795 16 6 0 -1.770835 -0.940464 -0.114511 17 1 0 -1.650110 -1.892541 -0.649626 18 1 0 -2.248357 -1.162536 0.846099 19 1 0 -2.465027 -0.334012 -0.713242 20 1 0 -0.023320 0.132719 -0.839136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355441 0.000000 3 C 2.526895 1.448458 0.000000 4 C 3.139955 2.481167 1.364387 0.000000 5 C 2.971680 2.914051 2.445648 1.447861 0.000000 6 C 2.551000 3.081982 3.078920 2.476152 1.353089 7 H 3.083834 3.848182 4.047742 3.427541 2.088699 8 C 2.978115 3.580205 3.517471 3.128993 2.534952 9 H 2.963060 3.875675 4.163163 4.031729 3.412432 10 H 3.022114 3.282475 2.985986 2.793537 2.748735 11 H 4.055294 4.608052 4.355024 3.708724 3.017018 12 H 3.698722 3.623581 3.207546 2.166066 1.092791 13 H 4.216745 3.432956 2.113367 1.089914 2.200460 14 H 3.423323 2.169726 1.089933 2.104714 3.415541 15 H 2.092236 1.093703 2.136031 3.278270 3.798349 16 C 1.508630 2.504550 3.880836 4.532201 4.190168 17 H 2.158719 3.253780 4.494978 4.874028 4.213992 18 H 2.170092 2.638661 4.056554 4.861308 4.702362 19 H 2.171224 3.213641 4.579623 5.310998 5.011306 20 H 1.067068 2.123203 2.888567 3.242535 2.909501 6 7 8 9 10 6 C 0.000000 7 H 1.092396 0.000000 8 C 1.514186 2.194848 0.000000 9 H 2.194247 2.544900 1.097200 0.000000 10 H 2.177625 3.106190 1.093090 1.781866 0.000000 11 H 2.128627 2.548057 1.099042 1.756661 1.770347 12 H 2.107495 2.371247 3.470579 4.294815 3.812778 13 H 3.365154 4.260623 3.935822 4.926443 3.521034 14 H 4.143144 5.128169 4.456486 5.098147 3.761446 15 H 4.078521 4.741370 4.661998 4.889417 4.359067 16 C 3.653853 3.805121 4.152624 3.841898 4.379945 17 H 3.570777 3.400765 4.268162 3.932493 4.743594 18 H 4.432702 4.624475 5.067673 4.865936 5.184595 19 H 4.290543 4.435919 4.451328 3.897737 4.643211 20 H 2.098063 2.672129 2.073027 1.912388 2.224521 11 12 13 14 15 11 H 0.000000 12 H 3.801701 0.000000 13 H 4.308575 2.604000 0.000000 14 H 5.243371 4.084266 2.389868 0.000000 15 H 5.696145 4.328585 4.090031 2.447165 0.000000 16 C 5.185343 4.691944 5.596177 4.671310 2.666583 17 H 5.185569 4.530580 5.929647 5.393585 3.494048 18 H 6.117040 5.089253 5.855495 4.678215 2.336956 19 H 5.470182 5.619881 6.385356 5.305954 3.379957 20 H 3.158032 3.784481 4.308528 3.835358 3.042470 16 17 18 19 20 16 C 0.000000 17 H 1.098806 0.000000 18 H 1.095498 1.768616 0.000000 19 H 1.099166 1.759873 1.779029 0.000000 20 H 2.174997 2.604618 3.077092 2.489100 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5193426 1.7699013 1.2632470 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.8769608234 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.83D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000551 -0.000996 -0.000479 Rot= 1.000000 -0.000150 0.000013 -0.000041 Ang= -0.02 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 Symmetry not 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) = -311.985197039 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027153775 0.008402261 0.013143684 2 6 -0.000163794 -0.000071867 -0.000071694 3 6 0.000134907 0.000078042 0.000063720 4 6 -0.000007362 0.000057501 0.000057193 5 6 0.000082281 -0.000101796 -0.000033299 6 6 0.027069829 -0.008360111 -0.013171167 7 1 0.000011263 -0.000002190 0.000006497 8 6 -0.000004342 0.000014567 -0.000031328 9 1 -0.000001605 0.000004616 0.000011276 10 1 -0.000004579 -0.000000872 -0.000009527 11 1 0.000001283 -0.000001933 0.000003582 12 1 0.000013380 0.000002269 0.000005606 13 1 -0.000014541 -0.000004693 0.000014475 14 1 0.000013303 -0.000019819 -0.000008255 15 1 0.000006972 0.000011699 0.000003253 16 6 0.000007285 0.000059711 0.000037355 17 1 -0.000007683 -0.000006758 -0.000011739 18 1 -0.000002815 -0.000002799 -0.000002837 19 1 -0.000012501 -0.000007876 -0.000009949 20 1 0.000032493 -0.000049953 0.000003153 ------------------------------------------------------------------- Cartesian Forces: Max 0.027153775 RMS 0.005711000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030393096 RMS 0.003407019 Search for a local minimum. Step number 3 out of a maximum of 92 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-06 DEPred=-4.58D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 2.4211D+00 6.4083D-02 Trust test= 1.19D+00 RLast= 2.14D-02 DXMaxT set to 1.44D+00 ITU= 1 1 0 Eigenvalues --- 0.00151 0.00535 0.00720 0.01274 0.01865 Eigenvalues --- 0.02081 0.02249 0.02439 0.02655 0.03107 Eigenvalues --- 0.03600 0.04180 0.06591 0.06785 0.07003 Eigenvalues --- 0.07268 0.12011 0.12814 0.13087 0.13941 Eigenvalues --- 0.14550 0.14961 0.15178 0.15715 0.15999 Eigenvalues --- 0.16306 0.16514 0.16851 0.18886 0.19944 Eigenvalues --- 0.20826 0.21978 0.25855 0.29469 0.30295 Eigenvalues --- 0.33139 0.33337 0.33820 0.34059 0.34091 Eigenvalues --- 0.34404 0.34525 0.34912 0.35019 0.35052 Eigenvalues --- 0.35247 0.35333 0.38899 0.42684 0.47435 Eigenvalues --- 0.52716 0.55387 0.673351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.15574558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34763 -0.34763 Iteration 1 RMS(Cart)= 0.00341885 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56141 -0.00017 0.00051 -0.00042 0.00009 2.56150 R2 4.82069 0.03039 0.00000 0.00000 0.00000 4.82069 R3 2.85090 -0.00001 0.00001 0.00002 0.00003 2.85093 R4 2.01647 -0.00001 -0.00014 -0.00020 -0.00034 2.01613 R5 2.73719 0.00074 -0.00039 0.00047 0.00008 2.73727 R6 2.06680 -0.00000 -0.00000 -0.00002 -0.00002 2.06678 R7 2.57832 0.00089 0.00037 -0.00040 -0.00002 2.57829 R8 2.05967 -0.00002 -0.00001 -0.00004 -0.00005 2.05963 R9 2.73606 0.00049 -0.00026 0.00031 0.00005 2.73611 R10 2.05964 -0.00001 -0.00002 -0.00002 -0.00004 2.05960 R11 2.55697 0.00002 0.00044 -0.00017 0.00027 2.55724 R12 2.06507 0.00000 -0.00003 -0.00001 -0.00004 2.06504 R13 2.06433 -0.00000 -0.00002 0.00001 -0.00001 2.06432 R14 2.86140 0.00003 0.00007 0.00012 0.00019 2.86159 R15 2.07341 -0.00001 0.00002 -0.00002 -0.00000 2.07341 R16 2.06564 -0.00001 -0.00003 -0.00002 -0.00005 2.06559 R17 2.07689 -0.00000 0.00004 -0.00006 -0.00002 2.07687 R18 2.07644 0.00001 -0.00001 0.00007 0.00005 2.07650 R19 2.07019 -0.00000 -0.00002 0.00001 -0.00001 2.07018 R20 2.07712 0.00001 0.00005 -0.00004 0.00002 2.07714 A1 2.12710 -0.00003 -0.00037 -0.00006 -0.00043 2.12667 A2 2.12899 0.00002 0.00079 0.00040 0.00119 2.13019 A3 1.99188 0.00001 -0.00021 -0.00022 -0.00043 1.99144 A4 2.24457 0.00149 0.00076 0.00054 0.00129 2.24586 A5 2.04128 -0.00070 -0.00047 -0.00012 -0.00059 2.04070 A6 1.98268 -0.00074 -0.00009 -0.00045 -0.00054 1.98214 A7 2.16006 0.00267 0.00035 0.00018 0.00053 2.16059 A8 2.03787 -0.00133 -0.00018 -0.00023 -0.00041 2.03746 A9 2.05341 -0.00132 -0.00006 -0.00010 -0.00016 2.05325 A10 2.10845 0.00261 0.00011 -0.00017 -0.00007 2.10838 A11 2.06735 -0.00138 0.00020 -0.00008 0.00012 2.06747 A12 2.08701 -0.00121 -0.00011 0.00019 0.00008 2.08709 A13 2.16827 0.00088 -0.00024 -0.00031 -0.00055 2.16772 A14 2.02957 -0.00045 0.00018 0.00003 0.00021 2.02977 A15 2.07029 -0.00036 0.00018 0.00017 0.00035 2.07065 A16 2.04066 -0.00003 0.00015 -0.00022 -0.00006 2.04060 A17 2.16745 0.00004 -0.00021 0.00012 -0.00010 2.16735 A18 1.98495 -0.00001 0.00022 -0.00013 0.00009 1.98504 A19 1.97871 -0.00000 -0.00009 0.00014 0.00005 1.97876 A20 1.95946 0.00001 -0.00007 0.00010 0.00003 1.95949 A21 1.88556 -0.00000 0.00024 -0.00030 -0.00006 1.88549 A22 1.90039 -0.00001 -0.00014 -0.00003 -0.00017 1.90022 A23 1.85409 0.00001 -0.00001 0.00003 0.00001 1.85410 A24 1.88011 -0.00000 0.00010 0.00006 0.00016 1.88026 A25 1.93364 0.00000 0.00003 -0.00005 -0.00002 1.93361 A26 1.95314 0.00000 0.00009 0.00010 0.00019 1.95333 A27 1.95077 0.00002 -0.00005 0.00004 -0.00001 1.95076 A28 1.87474 -0.00000 0.00005 -0.00006 -0.00002 1.87472 A29 1.85686 -0.00002 -0.00012 -0.00004 -0.00016 1.85670 A30 1.89040 -0.00001 -0.00001 0.00002 0.00001 1.89041 D1 2.87807 0.00016 -0.00052 0.00079 0.00027 2.87834 D2 -0.06715 -0.00007 -0.00181 0.00106 -0.00075 -0.06790 D3 -0.56214 0.00016 0.00030 0.00127 0.00157 -0.56057 D4 2.77583 -0.00007 -0.00098 0.00153 0.00055 2.77638 D5 -2.18968 -0.00000 -0.00059 0.00088 0.00028 -2.18940 D6 -0.09793 -0.00000 -0.00045 0.00082 0.00037 -0.09756 D7 2.02588 0.00001 -0.00043 0.00094 0.00051 2.02639 D8 1.22887 -0.00000 -0.00152 0.00034 -0.00118 1.22769 D9 -2.96257 -0.00000 -0.00138 0.00029 -0.00109 -2.96366 D10 -0.83875 0.00000 -0.00136 0.00040 -0.00096 -0.83971 D11 -0.68126 -0.00031 0.00230 0.00034 0.00264 -0.67862 D12 2.73568 -0.00012 0.00190 0.00099 0.00289 2.73857 D13 2.26939 -0.00010 0.00352 0.00011 0.00362 2.27301 D14 -0.59686 0.00009 0.00311 0.00076 0.00387 -0.59299 D15 0.10690 0.00031 0.00047 0.00096 0.00143 0.10833 D16 -2.81824 0.00034 -0.00054 0.00125 0.00070 -2.81754 D17 2.97088 0.00012 0.00087 0.00028 0.00115 2.97202 D18 0.04573 0.00015 -0.00015 0.00057 0.00042 0.04615 D19 0.91434 0.00059 -0.00125 -0.00093 -0.00218 0.91216 D20 -2.03851 0.00019 -0.00204 -0.00027 -0.00232 -2.04083 D21 -2.44611 0.00055 -0.00018 -0.00126 -0.00144 -2.44755 D22 0.88422 0.00014 -0.00097 -0.00060 -0.00158 0.88265 D23 -2.92867 -0.00020 0.00015 -0.00038 -0.00023 -2.92889 D24 0.68526 -0.00021 -0.00032 0.00024 -0.00008 0.68518 D25 0.02010 0.00020 0.00096 -0.00106 -0.00010 0.02000 D26 -2.64916 0.00020 0.00049 -0.00044 0.00005 -2.64912 D27 -2.69642 0.00000 0.00037 -0.00090 -0.00054 -2.69696 D28 -0.53369 -0.00000 0.00004 -0.00076 -0.00071 -0.53440 D29 1.53692 -0.00000 0.00028 -0.00082 -0.00054 1.53638 D30 0.90425 0.00001 -0.00008 -0.00028 -0.00036 0.90389 D31 3.06698 0.00000 -0.00040 -0.00013 -0.00053 3.06645 D32 -1.14560 0.00000 -0.00017 -0.00020 -0.00036 -1.14596 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015505 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-5.844299D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439546 -0.256747 0.063147 2 6 0 0.009716 0.131455 1.281676 3 6 0 1.350308 0.517600 1.671376 4 6 0 2.480077 -0.092794 1.210335 5 6 0 2.407192 -1.104621 0.177244 6 6 0 1.773581 -0.938434 -1.006885 7 1 0 1.613238 -1.833735 -1.611901 8 6 0 1.795737 0.344591 -1.810887 9 1 0 0.924378 0.462114 -2.467217 10 1 0 1.882019 1.230009 -1.175769 11 1 0 2.675130 0.318156 -2.469552 12 1 0 2.739414 -2.107287 0.457316 13 1 0 3.407184 0.041600 1.767365 14 1 0 1.441386 1.148967 2.555106 15 1 0 -0.666989 -0.014173 2.128448 16 6 0 -1.772560 -0.940894 -0.112996 17 1 0 -1.653880 -1.895258 -0.644541 18 1 0 -2.250789 -1.158313 0.848321 19 1 0 -2.465329 -0.335264 -0.714219 20 1 0 -0.022570 0.124514 -0.841854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355489 0.000000 3 C 2.527764 1.448502 0.000000 4 C 3.141198 2.481544 1.364375 0.000000 5 C 2.972512 2.914711 2.445616 1.447889 0.000000 6 C 2.551000 3.081135 3.077707 2.475946 1.353235 7 H 3.083277 3.847862 4.046952 3.427434 2.088782 8 C 2.978272 3.577603 3.514897 3.128484 2.535105 9 H 2.963071 3.873001 4.160823 4.031440 3.412707 10 H 3.022420 3.278928 2.982697 2.793022 2.748990 11 H 4.055402 4.605539 4.352266 3.707896 3.016888 12 H 3.699413 3.625298 3.208362 2.166212 1.092771 13 H 4.217903 3.433184 2.113416 1.089895 2.200520 14 H 3.424003 2.169478 1.089907 2.104580 3.415503 15 H 2.091899 1.093692 2.135693 3.279198 3.800903 16 C 1.508645 2.504306 3.881171 4.533807 4.193015 17 H 2.158737 3.253526 4.495609 4.876376 4.218144 18 H 2.170235 2.638406 4.056354 4.862868 4.706380 19 H 2.171235 3.213608 4.580124 5.312226 5.012792 20 H 1.066891 2.123786 2.890611 3.243755 2.907418 6 7 8 9 10 6 C 0.000000 7 H 1.092390 0.000000 8 C 1.514286 2.194995 0.000000 9 H 2.194368 2.544998 1.097199 0.000000 10 H 2.177711 3.106280 1.093062 1.781734 0.000000 11 H 2.128662 2.548296 1.099031 1.756662 1.770416 12 H 2.107827 2.371658 3.470875 4.295237 3.813087 13 H 3.365351 4.260817 3.936045 4.926747 3.521431 14 H 4.141905 5.127376 4.453592 5.095369 3.757679 15 H 4.079333 4.743464 4.659624 4.886659 4.354685 16 C 3.657070 3.808873 4.155484 3.845031 4.381581 17 H 3.576911 3.407878 4.275178 3.940401 4.748903 18 H 4.436857 4.630291 5.069959 4.868291 5.184701 19 H 4.291600 4.436886 4.452142 3.898580 4.643549 20 H 2.093622 2.665254 2.072124 1.911148 2.227347 11 12 13 14 15 11 H 0.000000 12 H 3.801770 0.000000 13 H 4.308579 2.603816 0.000000 14 H 5.240186 4.085191 2.389803 0.000000 15 H 5.694015 4.333288 4.090523 2.445440 0.000000 16 C 5.188498 4.695065 5.597392 4.670732 2.665553 17 H 5.193283 4.534322 5.931532 5.393118 3.493122 18 H 6.119879 5.094661 5.856372 4.676410 2.335852 19 H 5.471057 5.621558 6.386447 5.306021 3.379037 20 H 3.156656 3.781181 4.310233 3.838229 3.042565 16 17 18 19 20 16 C 0.000000 17 H 1.098834 0.000000 18 H 1.095492 1.768623 0.000000 19 H 1.099176 1.759798 1.779036 0.000000 20 H 2.174579 2.603764 3.076897 2.488928 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5213634 1.7679231 1.2630118 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.8635549036 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.83D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000287 -0.000484 -0.000276 Rot= 1.000000 -0.000090 -0.000018 -0.000047 Ang= -0.01 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) = -311.985197734 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027225168 0.008386916 0.013213082 2 6 -0.000119920 -0.000033239 -0.000058939 3 6 0.000110492 0.000035005 0.000032092 4 6 -0.000003410 -0.000006473 -0.000031466 5 6 -0.000006958 0.000003401 -0.000026132 6 6 0.027246481 -0.008382482 -0.013104755 7 1 0.000005111 0.000002969 -0.000003577 8 6 0.000004855 -0.000005790 -0.000005542 9 1 -0.000003584 -0.000000764 0.000003953 10 1 -0.000000970 -0.000000476 0.000000022 11 1 -0.000000214 -0.000001481 0.000004968 12 1 0.000002595 -0.000004547 -0.000016084 13 1 -0.000003821 0.000002684 0.000013434 14 1 -0.000003182 -0.000002889 -0.000004569 15 1 0.000005849 -0.000007540 -0.000002062 16 6 -0.000001186 0.000014582 0.000013743 17 1 -0.000005265 -0.000002244 -0.000001758 18 1 0.000000688 -0.000000042 -0.000000790 19 1 -0.000008106 -0.000000644 -0.000004887 20 1 0.000005713 0.000003051 -0.000020733 ------------------------------------------------------------------- Cartesian Forces: Max 0.027246481 RMS 0.005730829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030480015 RMS 0.003416652 Search for a local minimum. Step number 4 out of a maximum of 92 on scan point 21 out of 21 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= -6.95D-07 DEPred=-5.84D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.76D-03 DXMaxT set to 1.44D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00152 0.00499 0.00695 0.01223 0.01922 Eigenvalues --- 0.02062 0.02244 0.02432 0.02663 0.03098 Eigenvalues --- 0.03613 0.03841 0.06587 0.06784 0.07003 Eigenvalues --- 0.07268 0.12014 0.12797 0.13236 0.13959 Eigenvalues --- 0.14542 0.15015 0.15185 0.15745 0.15988 Eigenvalues --- 0.16310 0.16511 0.16851 0.18930 0.19874 Eigenvalues --- 0.20728 0.21980 0.25798 0.29449 0.30305 Eigenvalues --- 0.33170 0.33356 0.33815 0.34059 0.34086 Eigenvalues --- 0.34394 0.34526 0.34917 0.35003 0.35052 Eigenvalues --- 0.35259 0.35344 0.38369 0.42670 0.47190 Eigenvalues --- 0.53647 0.55938 0.683891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.07049424D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31845 -0.34782 0.02937 Iteration 1 RMS(Cart)= 0.00120050 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56150 -0.00018 -0.00001 -0.00004 -0.00005 2.56145 R2 4.82069 0.03048 0.00000 0.00000 -0.00000 4.82069 R3 2.85093 0.00001 0.00001 0.00005 0.00006 2.85098 R4 2.01613 0.00002 -0.00010 0.00012 0.00002 2.01615 R5 2.73727 0.00069 0.00006 0.00015 0.00021 2.73748 R6 2.06678 -0.00000 -0.00001 -0.00000 -0.00001 2.06677 R7 2.57829 0.00090 -0.00004 0.00003 -0.00001 2.57829 R8 2.05963 -0.00001 -0.00001 -0.00001 -0.00002 2.05960 R9 2.73611 0.00039 0.00004 -0.00006 -0.00003 2.73609 R10 2.05960 0.00000 -0.00001 0.00001 0.00000 2.05960 R11 2.55724 -0.00013 0.00005 -0.00014 -0.00009 2.55715 R12 2.06504 0.00000 -0.00001 -0.00001 -0.00002 2.06502 R13 2.06432 -0.00000 -0.00000 -0.00001 -0.00001 2.06431 R14 2.86159 -0.00001 0.00005 -0.00003 0.00002 2.86161 R15 2.07341 -0.00000 -0.00000 0.00000 0.00000 2.07341 R16 2.06559 -0.00000 -0.00001 -0.00001 -0.00002 2.06557 R17 2.07687 -0.00000 -0.00001 -0.00000 -0.00001 2.07685 R18 2.07650 0.00000 0.00002 0.00001 0.00002 2.07652 R19 2.07018 -0.00000 -0.00000 -0.00000 -0.00001 2.07017 R20 2.07714 0.00001 0.00000 0.00002 0.00002 2.07716 A1 2.12667 -0.00002 -0.00011 -0.00009 -0.00020 2.12647 A2 2.13019 0.00002 0.00031 0.00012 0.00043 2.13061 A3 1.99144 0.00000 -0.00012 -0.00005 -0.00017 1.99128 A4 2.24586 0.00150 0.00035 0.00011 0.00046 2.24632 A5 2.04070 -0.00071 -0.00015 -0.00007 -0.00022 2.04048 A6 1.98214 -0.00074 -0.00016 -0.00007 -0.00023 1.98191 A7 2.16059 0.00267 0.00014 0.00002 0.00016 2.16075 A8 2.03746 -0.00134 -0.00012 -0.00007 -0.00019 2.03727 A9 2.05325 -0.00132 -0.00005 0.00007 0.00002 2.05327 A10 2.10838 0.00261 -0.00003 -0.00004 -0.00007 2.10831 A11 2.06747 -0.00138 0.00002 -0.00006 -0.00003 2.06744 A12 2.08709 -0.00121 0.00004 0.00011 0.00015 2.08724 A13 2.16772 0.00091 -0.00015 -0.00015 -0.00030 2.16742 A14 2.02977 -0.00044 0.00005 0.00020 0.00025 2.03002 A15 2.07065 -0.00039 0.00010 -0.00002 0.00008 2.07072 A16 2.04060 0.00000 -0.00003 0.00012 0.00008 2.04068 A17 2.16735 0.00000 -0.00001 -0.00013 -0.00014 2.16721 A18 1.98504 -0.00000 0.00001 -0.00000 0.00001 1.98505 A19 1.97876 -0.00000 0.00002 -0.00004 -0.00002 1.97874 A20 1.95949 0.00000 0.00001 -0.00003 -0.00002 1.95947 A21 1.88549 -0.00000 -0.00004 0.00002 -0.00002 1.88547 A22 1.90022 0.00000 -0.00004 0.00000 -0.00004 1.90018 A23 1.85410 0.00001 0.00001 0.00005 0.00005 1.85415 A24 1.88026 0.00000 0.00004 0.00001 0.00005 1.88032 A25 1.93361 0.00001 -0.00001 0.00004 0.00003 1.93365 A26 1.95333 -0.00000 0.00005 -0.00001 0.00005 1.95337 A27 1.95076 0.00001 0.00000 0.00002 0.00002 1.95078 A28 1.87472 -0.00000 -0.00001 -0.00002 -0.00003 1.87468 A29 1.85670 -0.00001 -0.00004 -0.00003 -0.00007 1.85663 A30 1.89041 -0.00000 0.00000 -0.00001 -0.00001 1.89040 D1 2.87834 0.00012 0.00013 -0.00021 -0.00008 2.87827 D2 -0.06790 -0.00010 -0.00009 -0.00000 -0.00009 -0.06799 D3 -0.56057 0.00011 0.00047 -0.00032 0.00016 -0.56041 D4 2.77638 -0.00010 0.00026 -0.00011 0.00014 2.77652 D5 -2.18940 -0.00000 0.00014 0.00013 0.00027 -2.18913 D6 -0.09756 -0.00000 0.00016 0.00013 0.00028 -0.09728 D7 2.02639 -0.00000 0.00020 0.00012 0.00032 2.02671 D8 1.22769 0.00000 -0.00025 0.00021 -0.00004 1.22765 D9 -2.96366 0.00000 -0.00023 0.00020 -0.00003 -2.96369 D10 -0.83971 0.00000 -0.00019 0.00020 0.00001 -0.83970 D11 -0.67862 -0.00036 0.00065 0.00004 0.00069 -0.67793 D12 2.73857 -0.00015 0.00076 -0.00004 0.00072 2.73928 D13 2.27301 -0.00016 0.00086 -0.00016 0.00070 2.27371 D14 -0.59299 0.00005 0.00097 -0.00024 0.00073 -0.59226 D15 0.10833 0.00029 0.00041 0.00010 0.00051 0.10884 D16 -2.81754 0.00034 0.00027 -0.00001 0.00026 -2.81729 D17 2.97202 0.00008 0.00029 0.00016 0.00045 2.97248 D18 0.04615 0.00013 0.00015 0.00005 0.00020 0.04636 D19 0.91216 0.00063 -0.00059 -0.00007 -0.00066 0.91151 D20 -2.04083 0.00021 -0.00057 -0.00025 -0.00081 -2.04164 D21 -2.44755 0.00056 -0.00044 0.00002 -0.00042 -2.44797 D22 0.88265 0.00014 -0.00042 -0.00016 -0.00058 0.88207 D23 -2.92889 -0.00022 -0.00008 -0.00020 -0.00028 -2.92917 D24 0.68518 -0.00021 0.00000 -0.00017 -0.00017 0.68501 D25 0.02000 0.00021 -0.00011 0.00000 -0.00011 0.01989 D26 -2.64912 0.00021 -0.00003 0.00004 0.00001 -2.64911 D27 -2.69696 -0.00000 -0.00020 -0.00023 -0.00043 -2.69739 D28 -0.53440 -0.00000 -0.00023 -0.00028 -0.00051 -0.53491 D29 1.53638 -0.00000 -0.00020 -0.00027 -0.00047 1.53591 D30 0.90389 0.00000 -0.00011 -0.00023 -0.00034 0.90355 D31 3.06645 0.00000 -0.00014 -0.00028 -0.00042 3.06603 D32 -1.14596 0.00000 -0.00010 -0.00027 -0.00037 -1.14634 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004476 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-5.366077D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439715 -0.257534 0.062674 2 6 0 0.009795 0.131680 1.280758 3 6 0 1.350523 0.517538 1.670680 4 6 0 2.480318 -0.093247 1.210231 5 6 0 2.407528 -1.104937 0.177019 6 6 0 1.773897 -0.938249 -1.006976 7 1 0 1.613648 -1.833209 -1.612512 8 6 0 1.796083 0.345250 -1.810245 9 1 0 0.924942 0.462940 -2.466835 10 1 0 1.881846 1.230311 -1.174577 11 1 0 2.675756 0.319378 -2.468546 12 1 0 2.739848 -2.107673 0.456685 13 1 0 3.407194 0.040961 1.767691 14 1 0 1.441398 1.149139 2.554249 15 1 0 -0.667156 -0.012707 2.127541 16 6 0 -1.773187 -0.941125 -0.112418 17 1 0 -1.655168 -1.896305 -0.642671 18 1 0 -2.251505 -1.156947 0.849211 19 1 0 -2.465644 -0.335929 -0.714454 20 1 0 -0.022705 0.122146 -0.842990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355461 0.000000 3 C 2.528116 1.448612 0.000000 4 C 3.141730 2.481743 1.364371 0.000000 5 C 2.972870 2.914890 2.445549 1.447876 0.000000 6 C 2.551000 3.080670 3.077077 2.475696 1.353188 7 H 3.083066 3.847615 4.046553 3.427312 2.088790 8 C 2.978249 3.576414 3.513552 3.127896 2.534981 9 H 2.963070 3.871909 4.159703 4.031050 3.412663 10 H 3.022270 3.277229 2.980912 2.792362 2.748915 11 H 4.055374 4.604330 4.350712 3.707001 3.016560 12 H 3.699713 3.625877 3.208698 2.166356 1.092762 13 H 4.218399 3.433315 2.113394 1.089895 2.200603 14 H 3.424216 2.169444 1.089896 2.104581 3.415478 15 H 2.091733 1.093688 2.135629 3.279411 3.801472 16 C 1.508676 2.504171 3.881327 4.534380 4.193922 17 H 2.158798 3.253368 4.495821 4.877142 4.219437 18 H 2.170292 2.638232 4.056268 4.863326 4.707561 19 H 2.171281 3.213616 4.580436 5.312801 5.013372 20 H 1.066902 2.124018 2.891475 3.244571 2.907264 6 7 8 9 10 6 C 0.000000 7 H 1.092386 0.000000 8 C 1.514299 2.195009 0.000000 9 H 2.194366 2.544894 1.097201 0.000000 10 H 2.177703 3.106263 1.093051 1.781700 0.000000 11 H 2.128652 2.548430 1.099024 1.756691 1.770436 12 H 2.107823 2.371758 3.470806 4.295220 3.813046 13 H 3.365307 4.260879 3.935721 4.926546 3.521105 14 H 4.141264 5.126984 4.452061 5.094005 3.755626 15 H 4.079285 4.743869 4.658523 4.885623 4.352756 16 C 3.658148 3.810085 4.156569 3.846372 4.382075 17 H 3.578977 3.410239 4.277725 3.943422 4.750696 18 H 4.438144 4.632150 5.070727 4.869292 5.184525 19 H 4.292094 4.437227 4.452761 3.899372 4.643866 20 H 2.092632 2.663312 2.072040 1.910772 2.228294 11 12 13 14 15 11 H 0.000000 12 H 3.801534 0.000000 13 H 4.307926 2.603981 0.000000 14 H 5.238379 4.085654 2.389788 0.000000 15 H 5.692921 4.334550 4.090562 2.444988 0.000000 16 C 5.189730 4.695976 5.597825 4.670532 2.665085 17 H 5.196149 4.535353 5.932146 5.392935 3.492590 18 H 6.120861 5.096230 5.856574 4.675758 2.335289 19 H 5.471769 5.622081 6.386965 5.306112 3.378752 20 H 3.156426 3.780602 4.311202 3.839212 3.042624 16 17 18 19 20 16 C 0.000000 17 H 1.098847 0.000000 18 H 1.095489 1.768609 0.000000 19 H 1.099185 1.759772 1.779037 0.000000 20 H 2.174504 2.603691 3.076876 2.488836 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5224083 1.7671477 1.2630190 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.8640447866 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.83D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557160/Gau-5539.chk" B after Tr= 0.000105 -0.000141 -0.000166 Rot= 1.000000 -0.000020 -0.000004 -0.000008 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) = -311.985197798 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027255941 0.008383738 0.013165915 2 6 -0.000039548 -0.000013065 -0.000007299 3 6 0.000050701 0.000013950 0.000005417 4 6 -0.000012691 -0.000016855 -0.000022815 5 6 0.000005632 0.000009242 0.000030106 6 6 0.027261127 -0.008371337 -0.013164755 7 1 0.000000904 -0.000000610 -0.000001467 8 6 -0.000004795 -0.000003462 -0.000004455 9 1 0.000000219 0.000000954 -0.000000605 10 1 0.000000762 0.000001212 -0.000001913 11 1 -0.000001342 -0.000000615 0.000000431 12 1 0.000001335 -0.000003214 -0.000007144 13 1 0.000000162 0.000000276 0.000003840 14 1 -0.000002710 0.000000261 -0.000000379 15 1 0.000005198 -0.000006562 -0.000000066 16 6 -0.000002679 0.000004514 0.000000034 17 1 0.000000078 0.000002555 0.000001479 18 1 0.000001938 0.000001244 0.000001595 19 1 -0.000002324 0.000000928 -0.000000377 20 1 -0.000006024 -0.000003157 0.000002456 ------------------------------------------------------------------- Cartesian Forces: Max 0.027261127 RMS 0.005734516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030493799 RMS 0.003418161 Search for a local minimum. Step number 5 out of a maximum of 92 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.42D-08 DEPred=-5.37D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.58D-03 DXMaxT set to 1.44D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00152 0.00518 0.00709 0.01297 0.01891 Eigenvalues --- 0.01975 0.02214 0.02403 0.02674 0.03016 Eigenvalues --- 0.03564 0.03722 0.06599 0.06783 0.07005 Eigenvalues --- 0.07272 0.12012 0.12889 0.13086 0.13898 Eigenvalues --- 0.14504 0.14955 0.15176 0.15650 0.15966 Eigenvalues --- 0.16307 0.16494 0.16793 0.18938 0.19863 Eigenvalues --- 0.20455 0.21976 0.25392 0.29431 0.30318 Eigenvalues --- 0.33157 0.33347 0.33799 0.34054 0.34078 Eigenvalues --- 0.34442 0.34528 0.34878 0.35015 0.35069 Eigenvalues --- 0.35251 0.35356 0.37614 0.42553 0.47475 Eigenvalues --- 0.51648 0.56138 0.639491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.68883029D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82576 0.30248 -0.16835 0.04011 Iteration 1 RMS(Cart)= 0.00012129 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56145 -0.00015 -0.00004 0.00002 -0.00002 2.56143 R2 4.82069 0.03049 0.00000 0.00000 -0.00000 4.82069 R3 2.85098 -0.00000 -0.00001 0.00001 0.00000 2.85098 R4 2.01615 -0.00001 -0.00003 0.00002 -0.00001 2.01615 R5 2.73748 0.00061 0.00002 0.00008 0.00010 2.73757 R6 2.06677 -0.00000 -0.00000 -0.00001 -0.00001 2.06676 R7 2.57829 0.00089 -0.00004 0.00003 -0.00002 2.57827 R8 2.05960 -0.00000 -0.00000 -0.00000 -0.00000 2.05960 R9 2.73609 0.00038 0.00004 -0.00008 -0.00003 2.73605 R10 2.05960 0.00000 -0.00000 0.00001 0.00001 2.05961 R11 2.55715 -0.00007 -0.00000 0.00001 0.00001 2.55716 R12 2.06502 0.00000 0.00000 -0.00000 -0.00000 2.06502 R13 2.06431 0.00000 0.00000 0.00000 0.00001 2.06431 R14 2.86161 0.00000 0.00001 -0.00001 0.00000 2.86161 R15 2.07341 -0.00000 -0.00000 0.00000 -0.00000 2.07341 R16 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R17 2.07685 -0.00000 -0.00000 0.00000 -0.00000 2.07685 R18 2.07652 -0.00000 0.00000 -0.00001 -0.00000 2.07652 R19 2.07017 -0.00000 0.00000 -0.00000 0.00000 2.07018 R20 2.07716 0.00000 -0.00001 0.00001 0.00000 2.07716 A1 2.12647 -0.00001 0.00002 -0.00005 -0.00003 2.12645 A2 2.13061 0.00001 -0.00001 0.00004 0.00003 2.13064 A3 1.99128 -0.00000 -0.00000 -0.00002 -0.00002 1.99126 A4 2.24632 0.00149 -0.00000 0.00002 0.00001 2.24633 A5 2.04048 -0.00071 0.00002 -0.00001 0.00001 2.04048 A6 1.98191 -0.00074 -0.00002 -0.00001 -0.00003 1.98188 A7 2.16075 0.00266 -0.00000 -0.00000 -0.00000 2.16074 A8 2.03727 -0.00134 0.00000 -0.00003 -0.00003 2.03724 A9 2.05327 -0.00132 -0.00002 0.00004 0.00002 2.05330 A10 2.10831 0.00262 -0.00001 0.00002 0.00001 2.10832 A11 2.06744 -0.00138 -0.00000 -0.00003 -0.00003 2.06740 A12 2.08724 -0.00122 -0.00000 0.00003 0.00002 2.08726 A13 2.16742 0.00094 0.00001 -0.00004 -0.00003 2.16739 A14 2.03002 -0.00046 -0.00004 0.00009 0.00005 2.03007 A15 2.07072 -0.00040 0.00001 -0.00003 -0.00002 2.07070 A16 2.04068 -0.00001 -0.00004 -0.00000 -0.00004 2.04064 A17 2.16721 0.00002 0.00004 0.00000 0.00004 2.16725 A18 1.98505 -0.00001 -0.00002 -0.00003 -0.00005 1.98500 A19 1.97874 0.00000 0.00002 -0.00002 0.00000 1.97874 A20 1.95947 0.00000 0.00001 0.00001 0.00002 1.95950 A21 1.88547 -0.00000 -0.00003 0.00001 -0.00002 1.88545 A22 1.90018 -0.00000 0.00000 -0.00000 -0.00000 1.90018 A23 1.85415 -0.00000 -0.00001 0.00001 0.00000 1.85415 A24 1.88032 -0.00000 -0.00000 -0.00001 -0.00001 1.88031 A25 1.93365 -0.00000 -0.00001 0.00003 0.00002 1.93366 A26 1.95337 -0.00000 0.00001 -0.00002 -0.00001 1.95336 A27 1.95078 0.00000 0.00000 0.00000 0.00000 1.95078 A28 1.87468 0.00000 -0.00000 -0.00000 -0.00000 1.87468 A29 1.85663 -0.00000 0.00000 -0.00001 -0.00000 1.85663 A30 1.89040 0.00000 0.00000 -0.00001 -0.00000 1.89040 D1 2.87827 0.00011 0.00011 0.00008 0.00019 2.87846 D2 -0.06799 -0.00010 0.00013 0.00010 0.00023 -0.06776 D3 -0.56041 0.00011 0.00014 -0.00001 0.00013 -0.56028 D4 2.77652 -0.00011 0.00016 0.00001 0.00016 2.77668 D5 -2.18913 -0.00000 0.00006 -0.00013 -0.00007 -2.18920 D6 -0.09728 -0.00000 0.00005 -0.00012 -0.00007 -0.09735 D7 2.02671 -0.00000 0.00006 -0.00014 -0.00008 2.02663 D8 1.22765 0.00000 0.00003 -0.00005 -0.00002 1.22762 D9 -2.96369 0.00000 0.00002 -0.00005 -0.00002 -2.96371 D10 -0.83970 0.00000 0.00003 -0.00006 -0.00003 -0.83973 D11 -0.67793 -0.00037 -0.00005 -0.00008 -0.00012 -0.67805 D12 2.73928 -0.00015 0.00003 -0.00009 -0.00007 2.73922 D13 2.27371 -0.00017 -0.00006 -0.00009 -0.00016 2.27355 D14 -0.59226 0.00005 0.00001 -0.00011 -0.00010 -0.59236 D15 0.10884 0.00029 0.00004 -0.00000 0.00004 0.10888 D16 -2.81729 0.00035 0.00011 -0.00004 0.00006 -2.81722 D17 2.97248 0.00007 -0.00003 0.00001 -0.00003 2.97245 D18 0.04636 0.00013 0.00004 -0.00004 -0.00000 0.04635 D19 0.91151 0.00064 -0.00002 -0.00006 -0.00008 0.91142 D20 -2.04164 0.00022 0.00008 -0.00014 -0.00006 -2.04170 D21 -2.44797 0.00057 -0.00009 -0.00003 -0.00012 -2.44809 D22 0.88207 0.00015 0.00001 -0.00011 -0.00009 0.88197 D23 -2.92917 -0.00021 0.00000 -0.00000 0.00000 -2.92917 D24 0.68501 -0.00021 0.00006 0.00007 0.00013 0.68514 D25 0.01989 0.00021 -0.00010 0.00009 -0.00001 0.01987 D26 -2.64911 0.00022 -0.00005 0.00017 0.00011 -2.64900 D27 -2.69739 -0.00000 -0.00004 -0.00006 -0.00010 -2.69749 D28 -0.53491 0.00000 -0.00001 -0.00007 -0.00008 -0.53499 D29 1.53591 -0.00000 -0.00002 -0.00007 -0.00009 1.53581 D30 0.90355 -0.00000 0.00002 0.00000 0.00002 0.90357 D31 3.06603 0.00000 0.00005 -0.00001 0.00004 3.06608 D32 -1.14634 0.00000 0.00004 -0.00000 0.00003 -1.14630 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-8.294918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3555 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.551 -DE/DX = 0.0305 ! ! R3 R(1,16) 1.5087 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0669 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4486 -DE/DX = 0.0006 ! ! R6 R(2,15) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3644 -DE/DX = 0.0009 ! ! R8 R(3,14) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4479 -DE/DX = 0.0004 ! ! R10 R(4,13) 1.0899 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3532 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R14 R(6,8) 1.5143 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0972 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0931 -DE/DX = 0.0 ! ! R17 R(8,11) 1.099 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0988 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.8379 -DE/DX = 0.0 ! ! A2 A(2,1,20) 122.0752 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.0918 -DE/DX = 0.0 ! ! A4 A(1,2,3) 128.7046 -DE/DX = 0.0015 ! ! A5 A(1,2,15) 116.9107 -DE/DX = -0.0007 ! ! A6 A(3,2,15) 113.5549 -DE/DX = -0.0007 ! ! A7 A(2,3,4) 123.8016 -DE/DX = 0.0027 ! ! A8 A(2,3,14) 116.7272 -DE/DX = -0.0013 ! ! A9 A(4,3,14) 117.6439 -DE/DX = -0.0013 ! ! A10 A(3,4,5) 120.7972 -DE/DX = 0.0026 ! ! A11 A(3,4,13) 118.4553 -DE/DX = -0.0014 ! ! A12 A(5,4,13) 119.5901 -DE/DX = -0.0012 ! ! A13 A(4,5,6) 124.1838 -DE/DX = 0.0009 ! ! A14 A(4,5,12) 116.3119 -DE/DX = -0.0005 ! ! A15 A(6,5,12) 118.6437 -DE/DX = -0.0004 ! ! A16 A(5,6,7) 116.9226 -DE/DX = 0.0 ! ! A17 A(5,6,8) 124.172 -DE/DX = 0.0 ! ! A18 A(7,6,8) 113.735 -DE/DX = 0.0 ! ! A19 A(6,8,9) 113.3733 -DE/DX = 0.0 ! ! A20 A(6,8,10) 112.2696 -DE/DX = 0.0 ! ! A21 A(6,8,11) 108.0297 -DE/DX = 0.0 ! ! A22 A(9,8,10) 108.8722 -DE/DX = 0.0 ! ! A23 A(9,8,11) 106.2351 -DE/DX = 0.0 ! ! A24 A(10,8,11) 107.7343 -DE/DX = 0.0 ! ! A25 A(1,16,17) 110.7898 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.9199 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.7714 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.4115 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.3773 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3121 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 164.9125 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -3.8954 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -32.1093 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 159.0829 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -125.4276 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -5.5737 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 116.122 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 70.3389 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -169.8071 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -48.1115 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -38.8424 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 156.9494 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 130.2741 -DE/DX = -0.0002 ! ! D14 D(15,2,3,14) -33.9342 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 6.236 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) -161.4186 -DE/DX = 0.0003 ! ! D17 D(14,3,4,5) 170.3105 -DE/DX = 0.0001 ! ! D18 D(14,3,4,13) 2.656 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 52.2255 -DE/DX = 0.0006 ! ! D20 D(3,4,5,12) -116.9771 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -140.2586 -DE/DX = 0.0006 ! ! D22 D(13,4,5,12) 50.5388 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -167.8294 -DE/DX = -0.0002 ! ! D24 D(4,5,6,8) 39.2484 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 1.1394 -DE/DX = 0.0002 ! ! D26 D(12,5,6,8) -151.7829 -DE/DX = 0.0002 ! ! D27 D(5,6,8,9) -154.5492 -DE/DX = 0.0 ! ! D28 D(5,6,8,10) -30.6482 -DE/DX = 0.0 ! ! D29 D(5,6,8,11) 88.0009 -DE/DX = 0.0 ! ! D30 D(7,6,8,9) 51.7696 -DE/DX = 0.0 ! ! D31 D(7,6,8,10) 175.6706 -DE/DX = 0.0 ! ! D32 D(7,6,8,11) -65.6803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -312.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.046842 -0.045903 -0.043405 -0.039751 -0.035249 R1 1.517528 1.514205 1.510817 1.507395 1.504078 R2 1.551000 1.601000 1.651000 1.701000 1.751000 R3 1.536931 1.534862 1.533072 1.531382 1.529772 R4 1.106690 1.105371 1.104100 1.102893 1.101751 R5 1.342116 1.342005 1.341905 1.341881 1.341954 R6 1.088918 1.089317 1.089761 1.090237 1.090727 R7 1.464652 1.464818 1.464913 1.464843 1.464645 R8 1.087725 1.087788 1.087858 1.087931 1.088012 R9 1.342125 1.342018 1.341910 1.341892 1.341963 R10 1.087725 1.087789 1.087857 1.087931 1.088012 R11 1.517552 1.514239 1.510828 1.507412 1.504091 R12 1.088924 1.089318 1.089761 1.090236 1.090729 R13 1.106689 1.105370 1.104092 1.102892 1.101751 R14 1.536923 1.534871 1.533073 1.531380 1.529775 R15 1.094602 1.094865 1.095219 1.095625 1.095998 R16 1.097132 1.096917 1.096677 1.096451 1.096243 R17 1.096506 1.096835 1.097167 1.097516 1.097889 R18 1.094583 1.094845 1.095209 1.095623 1.096001 R19 1.097138 1.096920 1.096680 1.096452 1.096246 R20 1.096508 1.096838 1.097168 1.097520 1.097894 A1 111.108976 111.522628 111.944705 112.395478 112.859424 A2 106.748434 107.260298 107.758309 108.236213 108.705335 A3 107.584858 107.966156 108.298123 108.583812 108.857448 A4 121.647096 122.123422 122.636705 123.144656 123.628152 A5 117.639294 117.389947 117.115494 116.849681 116.608875 A6 120.595000 120.375000 120.148637 119.922934 119.699060 A7 120.342303 120.830267 121.364902 121.924466 122.489807 A8 120.801746 120.567425 120.315079 120.049817 119.782887 A9 118.845393 118.592135 118.310490 118.017176 117.719964 A10 120.342958 120.831456 121.365528 121.924941 122.488376 A11 118.845526 118.592001 118.311193 118.017234 117.720186 A12 120.801151 120.566482 120.313790 120.049219 119.783946 A13 121.645288 122.121776 122.633654 123.143600 123.629184 A14 120.595014 120.374722 120.149543 119.922798 119.699487 A15 117.640845 117.391650 117.117577 116.850950 116.607866 A16 106.745280 107.259788 107.753726 108.236782 108.707332 A17 111.116384 111.531938 111.948681 112.400573 112.857788 A18 107.579047 107.966438 108.291843 108.583420 108.860129 A19 111.986869 111.896202 111.749282 111.565592 111.379411 A20 110.819056 110.855665 110.891121 110.941623 110.998468 A21 110.732288 110.802544 110.897004 110.998613 111.083700 A22 108.022660 108.029642 108.036422 108.049171 108.075285 A23 107.451440 107.456913 107.480890 107.509073 107.537348 A24 107.651539 107.622563 107.611091 107.604947 107.598417 A25 111.990687 111.897825 111.752960 111.569172 111.381715 A26 110.817115 110.855917 110.891851 110.941339 111.000798 A27 110.732725 110.801333 110.894672 110.996314 111.083031 A28 108.023088 108.030859 108.037438 108.050198 108.074170 A29 107.448817 107.455475 107.479088 107.507857 107.535554 A30 107.651259 107.622051 107.609624 107.604040 107.597107 D1 155.735459 152.838533 149.281123 145.346789 141.210329 D2 -28.202831 -30.992062 -34.339266 -37.969416 -41.712812 D3 -87.240044 -89.143856 -91.741993 -94.739841 -97.921455 D4 88.821666 87.025549 84.637618 81.943954 79.155405 D5 173.461416 175.055682 176.796750 178.245126 179.260086 D6 -65.839962 -64.272141 -62.596419 -61.222510 -60.263372 D7 53.551750 55.152859 56.897416 58.363504 59.410401 D8 56.949137 57.463009 58.139219 58.533675 58.478559 D9 177.647760 178.135186 178.746050 179.066040 178.955100 D10 -62.960529 -62.439815 -61.760114 -61.347947 -61.371127 D11 -2.086757 -1.977425 -1.802560 -1.578589 -1.316377 D12 176.717580 176.846022 177.055468 177.336923 177.675015 D13 -178.033443 -178.034936 -178.075830 -178.164711 -178.307531 D14 0.770893 0.788511 0.782199 0.750801 0.683861 D15 -13.349661 -12.821346 -11.918188 -10.714049 -9.270354 D16 167.812008 168.326076 169.199220 170.353310 171.728641 D17 167.822821 168.332402 169.201564 170.349287 171.718521 D18 -11.015511 -10.520176 -9.681028 -8.583354 -7.282483 D19 -2.099499 -1.986880 -1.806874 -1.573994 -1.291889 D20 -178.042098 -178.040571 -178.079079 -178.161742 -178.293625 D21 176.715873 176.843027 177.053567 177.337422 177.689172 D22 0.773274 0.789336 0.781362 0.749673 0.687436 D23 -87.227350 -89.133673 -91.743293 -94.742818 -97.945297 D24 155.753003 152.843456 149.288120 145.340776 141.182771 D25 88.830333 87.031950 84.635250 81.942515 79.141881 D26 -28.189313 -30.990920 -34.333337 -37.973890 -41.730051 D27 173.501101 175.092584 176.803442 178.266185 179.283877 D28 -65.802078 -64.238071 -62.594023 -61.204988 -60.241309 D29 53.590959 55.188196 56.902702 58.383864 59.433013 D30 56.991993 57.495033 58.153205 58.551114 58.499023 D31 177.688815 178.164378 178.755740 179.079941 178.973837 D32 -62.918148 -62.409355 -61.747535 -61.331206 -61.351840 6 7 8 9 10 Eigenvalues -- -0.030142 -0.025211 -0.019299 -0.013212 -0.007034 R1 1.500880 1.498185 1.495690 1.493397 1.491171 R2 1.801000 1.851000 1.901000 1.951000 2.001000 R3 1.528344 1.529234 1.527138 1.525022 1.523031 R4 1.100627 1.096529 1.096250 1.096014 1.095757 R5 1.342094 1.343587 1.343671 1.343821 1.343984 R6 1.091241 1.091131 1.091674 1.092199 1.092738 R7 1.464279 1.463781 1.463456 1.463202 1.463008 R8 1.088097 1.088280 1.088363 1.088448 1.088531 R9 1.342101 1.343616 1.343683 1.343819 1.343987 R10 1.088097 1.088278 1.088364 1.088447 1.088531 R11 1.500859 1.498175 1.495678 1.493368 1.491162 R12 1.091238 1.091141 1.091674 1.092193 1.092739 R13 1.100629 1.096526 1.096247 1.096012 1.095760 R14 1.528346 1.529211 1.527130 1.525033 1.523034 R15 1.096291 1.096578 1.096456 1.096357 1.096247 R16 1.096049 1.095520 1.095480 1.095444 1.095397 R17 1.098299 1.098559 1.099025 1.099514 1.099996 R18 1.096297 1.096584 1.096465 1.096357 1.096246 R19 1.096048 1.095523 1.095481 1.095443 1.095398 R20 1.098297 1.098555 1.099028 1.099519 1.100000 A1 113.260233 112.497605 113.013042 113.533340 114.025097 A2 109.176877 110.844597 111.131311 111.413352 111.721634 A3 109.128674 110.081038 110.431949 110.771236 111.112599 A4 124.115020 123.679211 124.116533 124.524333 124.889256 A5 116.369666 116.821570 116.623623 116.450559 116.309083 A6 119.474354 119.393029 119.173848 118.958690 118.751699 A7 123.055749 123.339006 123.833323 124.337164 124.827340 A8 119.513578 119.436298 119.191849 118.945743 118.710593 A9 117.424866 117.222413 116.972956 116.715670 116.461209 A10 123.055651 123.344023 123.834885 124.332719 124.826069 A11 117.423633 117.221693 116.971986 116.715688 116.461647 A12 119.514985 119.431549 119.191098 118.950290 118.711405 A13 124.115810 123.695989 124.123075 124.517479 124.890528 A14 119.473419 119.384277 119.169034 118.963367 118.751459 A15 116.369951 116.813884 116.621464 116.452849 116.308188 A16 109.174332 110.840136 111.127471 111.413310 111.717676 A17 113.256882 112.502490 113.015845 113.533753 114.028519 A18 109.131282 110.081761 110.430934 110.773692 111.112823 A19 111.216730 111.073673 111.098079 111.121654 111.148329 A20 111.054934 110.787973 110.847482 110.919337 110.987152 A21 111.143098 111.143929 111.132021 111.120550 111.102415 A22 108.112758 108.362254 108.372712 108.380329 108.392860 A23 107.565259 107.795811 107.757839 107.712439 107.667210 A24 107.583196 107.535737 107.486935 107.435636 107.387042 A25 111.216199 111.075318 111.099452 111.122635 111.148972 A26 111.055320 110.791236 110.853061 110.922001 110.986324 A27 111.144795 111.143754 111.132007 111.119819 111.102676 A28 108.111803 108.361508 108.372120 108.380753 108.394824 A29 107.563821 107.794427 107.754376 107.710393 107.665677 A30 107.583958 107.532859 107.483650 107.434159 107.386520 D1 136.432695 102.261374 104.216456 106.242112 108.018304 D2 -45.914302 -73.960523 -72.374127 -70.753389 -69.369053 D3 -101.755520 -134.003507 -130.978669 -127.864438 -124.961806 D4 75.897483 49.774596 52.430748 55.140062 57.650837 D5 179.821637 178.186929 178.737332 179.324156 179.925375 D6 -59.728885 -61.320203 -60.698707 -60.038908 -59.358575 D7 60.005453 58.174249 58.766958 59.401992 60.053556 D8 57.982877 54.028548 53.553335 53.090603 52.590501 D9 178.432355 174.521416 174.117296 173.727540 173.306551 D10 -61.833307 -65.984132 -66.417038 -66.831560 -67.281318 D11 -0.934829 2.664906 2.432582 2.165937 1.961684 D12 178.165320 -176.769636 -177.053908 -177.384964 -177.688564 D13 -178.519394 178.794985 178.941749 179.091492 179.290281 D14 0.580755 -0.639557 -0.544741 -0.459409 -0.359966 D15 -7.370276 9.536054 8.668963 7.696349 6.700628 D16 173.506164 -171.070104 -171.854938 -172.724550 -173.646114 D17 173.511957 -171.017743 -171.834043 -172.743615 -173.642022 D18 -5.611603 8.376098 7.642055 6.835486 6.011235 D19 -0.938982 2.593766 2.407160 2.192029 1.951430 D20 -178.527674 178.729695 178.907482 179.120260 179.283666 D21 178.167054 -176.787338 -177.057997 -177.378313 -177.694639 D22 0.578362 -0.651410 -0.557676 -0.450083 -0.362403 D23 -101.748907 -133.907190 -130.955993 -127.903014 -124.945281 D24 136.440067 102.356514 104.241352 106.199918 108.035062 D25 75.908078 49.865271 52.462159 55.098795 57.663789 D26 -45.902947 -73.871025 -72.340497 -70.798273 -69.355868 D27 179.828810 178.161552 178.701396 179.309044 179.933851 D28 -59.720404 -61.347926 -60.738570 -60.057016 -59.352462 D29 60.011589 58.148106 58.727557 59.384464 60.060699 D30 57.993691 54.004906 53.521157 53.073212 52.601388 D31 178.444477 174.495429 174.081192 173.707152 173.315074 D32 -61.823530 -66.008539 -66.452682 -66.851367 -67.271765 11 12 13 14 15 Eigenvalues -- -0.000828 0.005357 0.011484 0.017521 0.023446 R1 1.489125 1.487221 1.485433 1.483716 1.482201 R2 2.051000 2.101000 2.151000 2.201000 2.251000 R3 1.521093 1.519234 1.517470 1.515754 1.514159 R4 1.095466 1.095143 1.094793 1.094454 1.094064 R5 1.344209 1.344466 1.344755 1.345043 1.345340 R6 1.093249 1.093748 1.094224 1.094708 1.095152 R7 1.462887 1.462843 1.462840 1.462825 1.462964 R8 1.088621 1.088710 1.088805 1.088897 1.088987 R9 1.344202 1.344462 1.344736 1.345055 1.345317 R10 1.088620 1.088712 1.088804 1.088902 1.088990 R11 1.489127 1.487222 1.485450 1.483735 1.482204 R12 1.093251 1.093750 1.094227 1.094709 1.095134 R13 1.095472 1.095146 1.094799 1.094443 1.094086 R14 1.521097 1.519247 1.517479 1.515800 1.514246 R15 1.096143 1.096038 1.095935 1.095824 1.095731 R16 1.095351 1.095306 1.095261 1.095211 1.095190 R17 1.100473 1.100950 1.101424 1.101906 1.102342 R18 1.096137 1.096033 1.095928 1.095823 1.095722 R19 1.095352 1.095307 1.095262 1.095213 1.095181 R20 1.100479 1.100958 1.101432 1.101918 1.102358 A1 114.503622 114.950347 115.371809 115.750381 116.127942 A2 112.044552 112.376859 112.714660 113.029471 113.357748 A3 111.462571 111.817554 112.167821 112.512393 112.851708 A4 125.204490 125.486589 125.743275 125.986348 126.236235 A5 116.206684 116.126644 116.067923 116.014023 115.953706 A6 118.550578 118.356652 118.163781 117.978064 117.790343 A7 125.305887 125.769438 126.225102 126.661439 127.109115 A8 118.482861 118.264287 118.049859 117.843522 117.634097 A9 116.210673 115.965879 115.724757 115.494655 115.256342 A10 125.303265 125.770795 126.223631 126.671888 127.108717 A11 116.212167 115.967104 115.726550 115.493468 115.255168 A12 118.484010 118.261764 118.049568 117.834533 117.636070 A13 125.204358 125.487348 125.742692 125.991135 126.219334 A14 118.552816 118.355233 118.168007 117.969748 117.798037 A15 116.204676 116.127303 116.064393 116.017538 115.963715 A16 112.042014 112.380051 112.713503 113.054191 113.356674 A17 114.504637 114.954083 115.370024 115.759069 116.115316 A18 111.463736 111.817342 112.169577 112.513561 112.846027 A19 111.174799 111.202200 111.231642 111.262004 111.287939 A20 111.046345 111.101604 111.150216 111.200153 111.239620 A21 111.085757 111.068588 111.051797 111.030015 111.020221 A22 108.410243 108.431379 108.454902 108.481791 108.507564 A23 107.623846 107.581428 107.541570 107.502161 107.466671 A24 107.339338 107.290470 107.240969 107.190313 107.140019 A25 111.174820 111.203815 111.231486 111.266854 111.289299 A26 111.046873 111.101771 111.153658 111.199513 111.243037 A27 111.085040 111.067509 111.048801 111.029121 111.014935 A28 108.412449 108.432655 108.456667 108.480097 108.508083 A29 107.622357 107.580321 107.540665 107.502535 107.467155 A30 107.338779 107.289523 107.239741 107.188071 107.139461 D1 109.344245 110.262822 110.750595 110.972800 111.126809 D2 -68.364176 -67.699048 -67.387437 -67.294841 -67.213116 D3 -122.456812 -120.329750 -118.614953 -117.195211 -115.795447 D4 59.834767 61.708380 63.247015 64.537147 65.864628 D5 -179.467812 -178.871167 -178.292569 -177.786824 -177.244201 D6 -58.670777 -57.991329 -57.327802 -56.736490 -56.112754 D7 60.709609 61.351712 61.974441 62.517932 63.099765 D8 52.039673 51.446375 50.811007 50.139726 49.448092 D9 172.836708 172.326214 171.775774 171.190060 170.579539 D10 -67.782907 -68.330746 -68.921983 -69.555517 -70.207943 D11 1.764816 1.606928 1.502980 1.358659 1.264887 D12 -177.947172 -178.154237 -178.294667 -178.404840 -178.479578 D13 179.424134 179.527521 179.605788 179.595770 179.577617 D14 -0.287853 -0.233644 -0.191859 -0.167730 -0.166848 D15 5.914941 5.287092 4.882464 4.671390 4.479019 D16 -174.362167 -174.928751 -175.304216 -175.453994 -175.599851 D17 -174.367224 -174.946886 -175.315767 -175.560289 -175.771294 D18 5.355669 4.837271 4.497554 4.314327 4.149835 D19 1.765995 1.628287 1.513747 1.505251 1.481660 D20 179.428300 179.548855 179.620769 179.741832 179.829237 D21 -177.951155 -178.151397 -178.295696 -178.366766 -178.437822 D22 -0.288850 -0.230829 -0.188674 -0.130185 -0.090245 D23 -122.460918 -120.350777 -118.651112 -117.328369 -116.192615 D24 109.339898 110.235679 110.714712 110.803749 110.752739 D25 59.827649 61.687416 63.206590 64.404695 65.433197 D26 -68.371535 -67.726128 -67.427585 -67.463187 -67.621449 D27 -179.442585 -178.833885 -178.267205 -177.712519 -177.184170 D28 -58.648722 -57.956883 -57.306938 -56.662919 -56.056681 D29 60.732491 61.387951 61.996560 62.595336 63.157783 D30 52.066529 51.475914 50.838030 50.167346 49.528987 D31 172.860392 172.352917 171.798298 171.216946 170.656476 D32 -67.758395 -68.302249 -68.898205 -69.524800 -70.129060 16 17 18 19 20 Eigenvalues -- 0.024596 0.024475 0.022840 0.020473 0.017726 R1 1.415123 1.387466 1.373428 1.364822 1.359213 R2 2.301000 2.351000 2.401000 2.451000 2.501000 R3 1.512852 1.512223 1.510943 1.509902 1.509151 R4 1.080409 1.074304 1.071060 1.069117 1.067855 R5 1.387697 1.412166 1.426989 1.436788 1.443762 R6 1.094457 1.094157 1.094044 1.093944 1.093819 R7 1.417414 1.395025 1.382588 1.374464 1.368667 R8 1.089367 1.089542 1.089654 1.089755 1.089832 R9 1.385270 1.409090 1.424217 1.434719 1.442408 R10 1.089660 1.089767 1.089798 1.089833 1.089863 R11 1.416605 1.388679 1.373740 1.364267 1.357748 R12 1.093181 1.093147 1.093105 1.093037 1.092917 R13 1.093761 1.093478 1.093104 1.092798 1.092568 R14 1.520602 1.519451 1.517980 1.516580 1.515354 R15 1.096933 1.096931 1.096962 1.097037 1.097120 R16 1.094377 1.094027 1.093716 1.093474 1.093265 R17 1.099740 1.099251 1.099077 1.099023 1.099015 R18 1.095425 1.096811 1.097684 1.098214 1.098582 R19 1.095004 1.095295 1.095515 1.095542 1.095518 R20 1.100937 1.099786 1.099295 1.099171 1.099167 A1 119.636788 120.759555 121.275631 121.593764 121.767784 A2 115.989183 118.057570 119.475472 120.504999 121.337926 A3 113.565426 113.770992 114.011159 114.109269 114.127009 A4 126.638272 127.072929 127.469295 127.813582 128.204767 A5 117.145781 117.340793 117.314845 117.239366 117.112628 A6 115.532500 114.524656 114.055711 113.833762 113.692442 A7 124.716600 123.943168 123.634490 123.535385 123.592581 A8 116.908411 116.914071 116.963929 116.972586 116.898645 A9 115.370914 116.052525 116.637126 117.081896 117.415417 A10 123.999984 122.559135 121.753429 121.257496 120.956082 A11 115.324285 116.242379 117.023779 117.630991 118.096860 A12 117.842310 118.454533 118.951386 119.276182 119.483978 A13 124.933651 124.544116 124.315079 124.236219 124.205882 A14 116.519679 116.036420 115.981833 116.035816 116.152097 A15 118.118135 118.580964 118.704331 118.701245 118.670569 A16 114.989262 115.648881 116.141150 116.486011 116.735880 A17 119.009191 120.704591 121.881887 122.815440 123.565230 A18 112.050965 112.428584 112.853619 113.207444 113.493414 A19 112.360453 112.903359 113.153313 113.288397 113.351658 A20 111.663708 111.953441 112.112145 112.200824 112.252119 A21 109.418031 108.639061 108.282682 108.112663 108.041403 A22 108.894265 108.982103 108.992390 108.969840 108.927332 A23 107.028234 106.749140 106.556365 106.414128 106.310858 A24 107.244236 107.332629 107.435944 107.532571 107.629492 A25 111.053054 110.940655 110.890893 110.848724 110.814656 A26 111.795730 111.760980 111.746138 111.792496 111.852475 A27 111.305242 111.666909 111.804417 111.822072 111.807290 A28 107.906733 107.504419 107.357096 107.347382 107.373778 A29 106.961449 106.569427 106.496246 106.452116 106.410941 A30 107.600720 108.157566 108.295939 108.323947 108.324939 D1 153.090751 158.394474 160.444992 162.088698 163.564374 D2 -16.962619 -9.111129 -6.435916 -5.022832 -4.248161 D3 -64.810657 -53.528401 -46.655369 -41.136158 -36.387675 D4 125.135973 138.965996 146.463724 151.752312 155.799790 D5 -165.763796 -142.065364 -132.849142 -129.022212 -126.892051 D6 -45.183043 -22.097218 -13.111544 -9.294566 -7.114066 D7 75.181651 99.210824 108.462324 112.361330 114.575534 D8 51.279891 68.591140 72.882468 72.830882 71.731606 D9 171.860644 -171.440714 -167.379933 -167.441472 -168.490409 D10 -67.774663 -50.132672 -45.806065 -45.785576 -46.800809 D11 -28.742031 -34.153436 -36.694097 -38.152852 -38.860727 D12 171.834922 166.554904 162.811654 160.016097 158.048900 D13 141.450416 133.651925 130.547031 129.325608 129.297579 D14 -17.972631 -25.639734 -29.947218 -32.505443 -33.792795 D15 3.823187 4.530975 5.174834 5.563822 5.880621 D16 -156.641047 -156.386082 -157.517016 -158.896323 -160.246937 D17 163.527403 163.984212 165.727466 167.376563 168.890198 D18 3.063169 3.067156 3.035616 2.916418 2.762641 D19 32.599279 39.632237 44.062237 47.461099 50.152846 D20 -139.718780 -129.696441 -124.318268 -120.760762 -118.384578 D21 -167.389251 -159.851051 -153.568329 -148.328783 -143.909199 D22 20.292689 30.820271 38.051166 43.449355 47.553378 D23 -155.052116 -160.638656 -163.411318 -165.177426 -166.571792 D24 67.887135 58.338381 52.024410 47.131668 42.978260 D25 17.153741 8.439436 4.675901 2.753020 1.697568 D26 -119.907009 -132.583527 -139.888372 -144.937886 -148.752380 D27 -166.163287 -163.274800 -160.973088 -158.723072 -156.593878 D28 -43.468586 -39.838207 -37.207098 -34.812153 -32.649711 D29 75.101674 78.517741 81.143046 83.600808 85.867356 D30 55.609804 54.563209 53.416841 52.643108 52.109080 D31 178.304506 177.999802 177.182831 176.554027 176.053247 D32 -63.125234 -63.644249 -64.467025 -65.033012 -65.429685 21 Eigenvalues -- 0.014802 R1 1.355461 R2 2.551000 R3 1.508676 R4 1.066902 R5 1.448612 R6 1.093688 R7 1.364371 R8 1.089896 R9 1.447876 R10 1.089895 R11 1.353188 R12 1.092762 R13 1.092386 R14 1.514299 R15 1.097201 R16 1.093051 R17 1.099024 R18 1.098847 R19 1.095489 R20 1.099185 A1 121.837898 A2 122.075199 A3 114.091769 A4 128.704574 A5 116.910713 A6 113.554866 A7 123.801572 A8 116.727201 A9 117.643855 A10 120.797238 A11 118.455324 A12 119.590080 A13 124.183823 A14 116.311862 A15 118.643670 A16 116.922585 A17 124.171967 A18 113.735036 A19 113.373286 A20 112.269556 A21 108.029701 A22 108.872191 A23 106.235070 A24 107.734265 A25 110.789779 A26 111.919926 A27 111.771426 A28 107.411534 A29 106.377271 A30 108.312143 D1 164.912479 D2 -3.895354 D3 -32.109283 D4 159.082884 D5 -125.427641 D6 -5.573655 D7 116.122012 D8 70.338885 D9 -169.807128 D10 -48.111461 D11 -38.842357 D12 156.949389 D13 130.274059 D14 -33.934195 D15 6.235967 D16 -161.418556 D17 170.310474 D18 2.655951 D19 52.225519 D20 -116.977117 D21 -140.258558 D22 50.538807 D23 -167.829360 D24 39.248389 D25 1.139397 D26 -151.782854 D27 -154.549191 D28 -30.648193 D29 88.000879 D30 51.769629 D31 175.670627 D32 -65.680301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439715 -0.257534 0.062674 2 6 0 0.009795 0.131680 1.280758 3 6 0 1.350523 0.517538 1.670680 4 6 0 2.480318 -0.093247 1.210231 5 6 0 2.407528 -1.104937 0.177019 6 6 0 1.773897 -0.938249 -1.006976 7 1 0 1.613648 -1.833209 -1.612512 8 6 0 1.796083 0.345250 -1.810245 9 1 0 0.924942 0.462940 -2.466835 10 1 0 1.881846 1.230311 -1.174577 11 1 0 2.675756 0.319378 -2.468546 12 1 0 2.739848 -2.107673 0.456685 13 1 0 3.407194 0.040961 1.767691 14 1 0 1.441398 1.149139 2.554249 15 1 0 -0.667156 -0.012707 2.127541 16 6 0 -1.773187 -0.941125 -0.112418 17 1 0 -1.655168 -1.896305 -0.642671 18 1 0 -2.251505 -1.156947 0.849211 19 1 0 -2.465644 -0.335929 -0.714454 20 1 0 -0.022705 0.122146 -0.842990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355461 0.000000 3 C 2.528116 1.448612 0.000000 4 C 3.141730 2.481743 1.364371 0.000000 5 C 2.972870 2.914890 2.445549 1.447876 0.000000 6 C 2.551000 3.080670 3.077077 2.475696 1.353188 7 H 3.083066 3.847615 4.046553 3.427312 2.088790 8 C 2.978249 3.576414 3.513552 3.127896 2.534981 9 H 2.963070 3.871909 4.159703 4.031050 3.412663 10 H 3.022270 3.277229 2.980912 2.792362 2.748915 11 H 4.055374 4.604330 4.350712 3.707001 3.016560 12 H 3.699713 3.625877 3.208698 2.166356 1.092762 13 H 4.218399 3.433315 2.113394 1.089895 2.200603 14 H 3.424216 2.169444 1.089896 2.104581 3.415478 15 H 2.091733 1.093688 2.135629 3.279411 3.801472 16 C 1.508676 2.504171 3.881327 4.534380 4.193922 17 H 2.158798 3.253368 4.495821 4.877142 4.219437 18 H 2.170292 2.638232 4.056268 4.863326 4.707561 19 H 2.171281 3.213616 4.580436 5.312801 5.013372 20 H 1.066902 2.124018 2.891475 3.244571 2.907264 6 7 8 9 10 6 C 0.000000 7 H 1.092386 0.000000 8 C 1.514299 2.195009 0.000000 9 H 2.194366 2.544894 1.097201 0.000000 10 H 2.177703 3.106263 1.093051 1.781700 0.000000 11 H 2.128652 2.548430 1.099024 1.756691 1.770436 12 H 2.107823 2.371758 3.470806 4.295220 3.813046 13 H 3.365307 4.260879 3.935721 4.926546 3.521105 14 H 4.141264 5.126984 4.452061 5.094005 3.755626 15 H 4.079285 4.743869 4.658523 4.885623 4.352756 16 C 3.658148 3.810085 4.156569 3.846372 4.382075 17 H 3.578977 3.410239 4.277725 3.943422 4.750696 18 H 4.438144 4.632150 5.070727 4.869292 5.184525 19 H 4.292094 4.437227 4.452761 3.899372 4.643866 20 H 2.092632 2.663312 2.072040 1.910772 2.228294 11 12 13 14 15 11 H 0.000000 12 H 3.801534 0.000000 13 H 4.307926 2.603981 0.000000 14 H 5.238379 4.085654 2.389788 0.000000 15 H 5.692921 4.334550 4.090562 2.444988 0.000000 16 C 5.189730 4.695976 5.597825 4.670532 2.665085 17 H 5.196149 4.535353 5.932146 5.392935 3.492590 18 H 6.120861 5.096230 5.856574 4.675758 2.335289 19 H 5.471769 5.622081 6.386965 5.306112 3.378752 20 H 3.156426 3.780602 4.311202 3.839212 3.042624 16 17 18 19 20 16 C 0.000000 17 H 1.098847 0.000000 18 H 1.095489 1.768609 0.000000 19 H 1.099185 1.759772 1.779037 0.000000 20 H 2.174504 2.603691 3.076876 2.488836 0.000000 Symmetry turned off by external request. Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5224083 1.7671477 1.2630190 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.18888 -10.18363 -10.18202 -10.18129 -10.17782 Alpha occ. eigenvalues -- -10.17626 -10.17528 -10.17321 -0.81996 -0.77321 Alpha occ. eigenvalues -- -0.75059 -0.69338 -0.65663 -0.59346 -0.55223 Alpha occ. eigenvalues -- -0.50058 -0.48004 -0.44985 -0.43957 -0.40996 Alpha occ. eigenvalues -- -0.40568 -0.40029 -0.38883 -0.36994 -0.35383 Alpha occ. eigenvalues -- -0.34025 -0.32743 -0.29847 -0.22184 -0.21198 Alpha virt. eigenvalues -- -0.00843 0.01311 0.08018 0.10672 0.11707 Alpha virt. eigenvalues -- 0.12732 0.14292 0.15900 0.16530 0.17370 Alpha virt. eigenvalues -- 0.17705 0.18832 0.19677 0.20655 0.23155 Alpha virt. eigenvalues -- 0.25442 0.29503 0.31855 0.36848 0.37321 Alpha virt. eigenvalues -- 0.41989 0.48359 0.48734 0.51866 0.53082 Alpha virt. eigenvalues -- 0.54974 0.56384 0.57790 0.58398 0.60136 Alpha virt. eigenvalues -- 0.60333 0.63785 0.65282 0.67332 0.68025 Alpha virt. eigenvalues -- 0.71377 0.71872 0.73252 0.74695 0.75606 Alpha virt. eigenvalues -- 0.81466 0.83713 0.84961 0.85404 0.86793 Alpha virt. eigenvalues -- 0.87422 0.88768 0.89587 0.90723 0.91241 Alpha virt. eigenvalues -- 0.91834 0.92885 0.93163 0.96428 0.96882 Alpha virt. eigenvalues -- 0.98965 1.06425 1.08567 1.14167 1.15602 Alpha virt. eigenvalues -- 1.19754 1.23444 1.29172 1.34544 1.38143 Alpha virt. eigenvalues -- 1.45533 1.47223 1.49829 1.53028 1.57101 Alpha virt. eigenvalues -- 1.63313 1.67066 1.72501 1.77622 1.83357 Alpha virt. eigenvalues -- 1.86369 1.89160 1.90582 1.94716 1.95769 Alpha virt. eigenvalues -- 1.99785 2.02071 2.05585 2.09970 2.11060 Alpha virt. eigenvalues -- 2.13676 2.16835 2.20521 2.24512 2.28830 Alpha virt. eigenvalues -- 2.31241 2.32785 2.35800 2.37937 2.42027 Alpha virt. eigenvalues -- 2.47297 2.51874 2.56838 2.59483 2.62045 Alpha virt. eigenvalues -- 2.71142 2.78181 2.80274 2.92053 2.93019 Alpha virt. eigenvalues -- 3.17750 4.10169 4.18146 4.19408 4.28339 Alpha virt. eigenvalues -- 4.29144 4.45130 4.46032 4.58532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883838 0.656969 -0.031288 -0.017326 -0.004863 0.024961 2 C 0.656969 4.868362 0.451855 -0.046778 -0.032516 -0.010464 3 C -0.031288 0.451855 4.887844 0.624329 -0.042237 -0.010893 4 C -0.017326 -0.046778 0.624329 4.932835 0.441898 -0.039841 5 C -0.004863 -0.032516 -0.042237 0.441898 4.880778 0.639960 6 C 0.024961 -0.010464 -0.010893 -0.039841 0.639960 4.942126 7 H 0.000677 0.000214 0.000177 0.005970 -0.032701 0.356960 8 C -0.023377 -0.000602 -0.000790 -0.017391 -0.047398 0.386211 9 H -0.006820 0.000409 -0.000248 0.000553 0.004290 -0.033902 10 H -0.001153 -0.000280 0.004239 0.009239 -0.006860 -0.032936 11 H 0.001270 -0.000025 0.000083 0.000549 -0.005174 -0.032427 12 H 0.000774 0.000458 0.000834 -0.050005 0.358303 -0.039817 13 H 0.000164 0.004919 -0.042684 0.355845 -0.046384 0.004036 14 H 0.004785 -0.043746 0.354828 -0.047210 0.006286 0.000214 15 H -0.051402 0.360287 -0.050284 0.002972 -0.000331 0.000416 16 C 0.352104 -0.018469 0.005540 0.000214 0.000623 0.000970 17 H -0.032664 -0.001001 -0.000086 0.000021 0.000213 -0.000221 18 H -0.035244 -0.005083 0.000070 -0.000000 -0.000087 -0.000008 19 H -0.028680 -0.001607 -0.000199 -0.000010 -0.000009 0.000267 20 H 0.371260 -0.042321 -0.010752 0.003174 -0.009713 -0.018897 7 8 9 10 11 12 1 C 0.000677 -0.023377 -0.006820 -0.001153 0.001270 0.000774 2 C 0.000214 -0.000602 0.000409 -0.000280 -0.000025 0.000458 3 C 0.000177 -0.000790 -0.000248 0.004239 0.000083 0.000834 4 C 0.005970 -0.017391 0.000553 0.009239 0.000549 -0.050005 5 C -0.032701 -0.047398 0.004290 -0.006860 -0.005174 0.358303 6 C 0.356960 0.386211 -0.033902 -0.032936 -0.032427 -0.039817 7 H 0.613579 -0.062109 -0.000678 0.004867 -0.000944 -0.009028 8 C -0.062109 5.143970 0.354711 0.371624 0.367836 0.005555 9 H -0.000678 0.354711 0.584818 -0.030418 -0.034756 -0.000170 10 H 0.004867 0.371624 -0.030418 0.534357 -0.025028 0.000091 11 H -0.000944 0.367836 -0.034756 -0.025028 0.568202 -0.000065 12 H -0.009028 0.005555 -0.000170 0.000091 -0.000065 0.600564 13 H -0.000227 0.000301 -0.000007 -0.000354 0.000042 0.000375 14 H 0.000006 -0.000056 -0.000003 -0.000011 0.000002 -0.000218 15 H 0.000007 -0.000083 -0.000005 0.000013 0.000002 0.000051 16 C -0.000407 0.000743 0.000163 0.000062 -0.000026 0.000026 17 H 0.000161 0.000052 -0.000021 0.000001 -0.000001 -0.000019 18 H 0.000011 -0.000013 -0.000006 -0.000001 0.000000 -0.000001 19 H 0.000017 -0.000083 0.000019 0.000004 0.000001 0.000001 20 H 0.001325 -0.005727 0.009711 -0.000545 0.000326 -0.000047 13 14 15 16 17 18 1 C 0.000164 0.004785 -0.051402 0.352104 -0.032664 -0.035244 2 C 0.004919 -0.043746 0.360287 -0.018469 -0.001001 -0.005083 3 C -0.042684 0.354828 -0.050284 0.005540 -0.000086 0.000070 4 C 0.355845 -0.047210 0.002972 0.000214 0.000021 -0.000000 5 C -0.046384 0.006286 -0.000331 0.000623 0.000213 -0.000087 6 C 0.004036 0.000214 0.000416 0.000970 -0.000221 -0.000008 7 H -0.000227 0.000006 0.000007 -0.000407 0.000161 0.000011 8 C 0.000301 -0.000056 -0.000083 0.000743 0.000052 -0.000013 9 H -0.000007 -0.000003 -0.000005 0.000163 -0.000021 -0.000006 10 H -0.000354 -0.000011 0.000013 0.000062 0.000001 -0.000001 11 H 0.000042 0.000002 0.000002 -0.000026 -0.000001 0.000000 12 H 0.000375 -0.000218 0.000051 0.000026 -0.000019 -0.000001 13 H 0.604815 -0.008488 -0.000229 0.000006 -0.000000 -0.000000 14 H -0.008488 0.614113 -0.003425 -0.000179 0.000001 -0.000005 15 H -0.000229 -0.003425 0.618082 -0.013686 0.000087 0.008448 16 C 0.000006 -0.000179 -0.013686 5.129850 0.370522 0.371398 17 H -0.000000 0.000001 0.000087 0.370522 0.576649 -0.030332 18 H -0.000000 -0.000005 0.008448 0.371398 -0.030332 0.562537 19 H 0.000000 0.000006 0.000438 0.360603 -0.037335 -0.026733 20 H -0.000088 -0.000101 0.006375 -0.061370 -0.000401 0.004570 19 20 1 C -0.028680 0.371260 2 C -0.001607 -0.042321 3 C -0.000199 -0.010752 4 C -0.000010 0.003174 5 C -0.000009 -0.009713 6 C 0.000267 -0.018897 7 H 0.000017 0.001325 8 C -0.000083 -0.005727 9 H 0.000019 0.009711 10 H 0.000004 -0.000545 11 H 0.000001 0.000326 12 H 0.000001 -0.000047 13 H 0.000000 -0.000088 14 H 0.000006 -0.000101 15 H 0.000438 0.006375 16 C 0.360603 -0.061370 17 H -0.037335 -0.000401 18 H -0.026733 0.004570 19 H 0.584589 -0.000811 20 H -0.000811 0.605073 Mulliken charges: 1 1 C -0.063984 2 C -0.140581 3 C -0.140341 4 C -0.159039 5 C -0.104077 6 C -0.136715 7 H 0.122122 8 C -0.473376 9 H 0.152360 10 H 0.173089 11 H 0.160134 12 H 0.132338 13 H 0.127959 14 H 0.123199 15 H 0.122268 16 C -0.498688 17 H 0.154374 18 H 0.150479 19 H 0.149523 20 H 0.148957 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084973 2 C -0.018314 3 C -0.017142 4 C -0.031080 5 C 0.028261 6 C -0.014592 8 C 0.012206 16 C -0.044312 Electronic spatial extent (au): = 1257.6394 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= -0.2492 Z= -0.4837 Tot= 0.5471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2133 YY= -50.0796 ZZ= -47.0579 XY= 0.0861 XZ= 0.3045 YZ= 0.8513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4297 YY= -1.2960 ZZ= 1.7257 XY= 0.0861 XZ= 0.3045 YZ= 0.8513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -132.2224 YYY= 41.0282 ZZZ= -16.3350 XYY= -42.6001 XXY= 13.5788 XXZ= -1.6019 XZZ= -41.4125 YZZ= 17.3305 YYZ= -7.0292 XYZ= 1.0338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.0901 YYYY= -223.0251 ZZZZ= -500.7600 XXXY= 11.2059 XXXZ= 13.1455 YYYX= 6.4153 YYYZ= -18.9442 ZZZX= -8.2941 ZZZY= -11.7339 XXYY= -201.5306 XXZZ= -236.5137 YYZZ= -122.5706 XXYZ= -11.0433 YYXZ= -0.1269 ZZXY= 9.4758 N-N= 3.538640447866D+02 E-N=-1.429072568748D+03 KE= 3.089690052171D+02 B after Tr= 0.006960 0.069148 0.053557 Rot= 0.999662 0.003971 0.022723 0.011989 Ang= 2.98 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 H,8,B8,6,A7,1,D6,0 H,8,B9,6,A8,1,D7,0 H,8,B10,6,A9,1,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.35546097 B2=1.44861168 B3=1.36437144 B4=1.44787577 B5=2.55100002 B6=1.09238579 B7=1.51429917 B8=1.09720081 B9=1.09305108 B10=1.09902359 B11=1.09276177 B12=1.08989543 B13=1.08989568 B14=1.09368766 B15=1.50867569 B16=1.09884691 B17=1.09548926 B18=1.09918513 B19=1.06690232 A1=128.70457433 A2=123.80157242 A3=120.79723837 A4=99.53575892 A5=108.89005555 A6=90.5136548 A7=113.37328614 A8=112.26955563 A9=108.02970144 A10=118.64367011 A11=118.45532406 A12=117.643855 A13=113.55486621 A14=121.83789786 A15=110.78977932 A16=111.91992648 A17=111.77142567 A18=122.07519893 D1=-38.84235709 D2=6.23596724 D3=20.09092684 D4=141.32083908 D5=-103.30644543 D6=-59.18470855 D7=64.71628922 D8=-176.63463879 D9=114.77249606 D10=-161.41855625 D11=170.31047418 D12=130.27405868 D13=164.91247884 D14=-125.4276414 D15=-5.57365495 D16=116.12201188 D17=-32.10928297 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Scan\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\C 8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene opening\\0,1\C,-0.4397145503, -0.2575336509,0.0626738235\C,0.0097952642,0.1316798903,1.2807576384\C, 1.3505226235,0.5175383647,1.6706796779\C,2.4803183189,-0.0932467568,1. 2102313554\C,2.4075280343,-1.1049373551,0.177018909\C,1.7738971743,-0. 9382485455,-1.0069763301\H,1.6136483634,-1.8332086475,-1.6125120008\C, 1.7960832118,0.345250251,-1.8102450189\H,0.9249415524,0.4629403165,-2. 4668353565\H,1.8818461619,1.2303105312,-1.1745771231\H,2.6757555009,0. 3193781093,-2.4685459704\H,2.7398483484,-2.107672727,0.456685275\H,3.4 071940538,0.0409612149,1.7676913388\H,1.4413977061,1.1491391912,2.5542 48983\H,-0.667156096,-0.0127069843,2.1275409579\C,-1.7731865319,-0.941 1254624,-0.1124177399\H,-1.6551679149,-1.8963048334,-0.6426709962\H,-2 .2515045776,-1.1569468306,0.8492109306\H,-2.4656439053,-0.33592877,-0. 7144540327\H,-0.022705453,0.1221457787,-0.8429903029\\Version=ES64L-G1 6RevC.01\HF=-312.0468422,-312.0459031,-312.0434048,-312.0397506,-312.0 352493,-312.0301421,-312.0252114,-312.0192992,-312.0132119,-312.007034 ,-312.000828,-311.9946427,-311.9885164,-311.9824792,-311.9765545,-311. 9754043,-311.9755253,-311.9771596,-311.9795275,-311.982274,-311.985197 8\RMSD=5.976e-09,3.086e-09,2.644e-09,1.502e-09,2.542e-09,2.529e-09,2.4 84e-09,3.292e-09,6.634e-09,4.869e-09,4.558e-09,4.076e-09,1.849e-09,8.8 15e-09,9.335e-09,4.968e-09,9.544e-09,6.984e-09,5.096e-09,4.846e-09,3.3 97e-09\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 6 hours 30 minutes 49.4 seconds. Elapsed time: 0 days 0 hours 33 minutes 2.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:32:22 2021.