Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557159/Gau-28194.inp" -scrdir="/scratch/webmo-13362/557159/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28195. 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 cis 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 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 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 1.51603 B2 1.34309 B3 1.46566 B4 1.34385 B5 1.553 B6 1.54451 B7 1.09562 B8 1.09606 B9 1.09539 B10 1.09877 B11 1.08863 B12 1.08789 B13 1.0878 B14 1.08879 B15 1.53482 B16 1.09645 B17 1.09551 B18 1.09656 B19 1.10542 A1 120.51696 A2 120.20183 A3 120.57644 A4 111.32266 A5 114.52664 A6 111.73598 A7 110.27498 A8 110.86947 A9 106.98663 A10 117.98605 A11 118.68567 A12 118.77437 A13 120.93465 A14 112.41766 A15 111.30349 A16 111.83962 A17 110.41996 A18 106.08311 D1 -3.27918 D2 -13.88173 D3 33.39921 D4 77.86514 D5 62.8367 D6 -177.52725 D7 -58.24624 D8 -163.23092 D9 -153.46853 D10 167.7703 D11 166.42844 D12 -179.52066 D13 162.38246 D14 178.82178 D15 -60.33666 D16 59.29193 D17 -80.90129 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) 1.516 estimate D2E/DX2 ! ! R2 R(1,6) 1.553 Scan ! ! R3 R(1,16) 1.5348 estimate D2E/DX2 ! ! R4 R(1,20) 1.1054 estimate D2E/DX2 ! ! R5 R(2,3) 1.3431 estimate D2E/DX2 ! ! R6 R(2,15) 1.0888 estimate D2E/DX2 ! ! R7 R(3,4) 1.4657 estimate D2E/DX2 ! ! R8 R(3,14) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.3439 estimate D2E/DX2 ! ! R10 R(4,13) 1.0879 estimate D2E/DX2 ! ! R11 R(5,6) 1.5181 estimate D2E/DX2 ! ! R12 R(5,12) 1.0886 estimate D2E/DX2 ! ! R13 R(6,7) 1.5445 estimate D2E/DX2 ! ! R14 R(6,11) 1.0988 estimate D2E/DX2 ! ! R15 R(7,8) 1.0956 estimate D2E/DX2 ! ! R16 R(7,9) 1.0961 estimate D2E/DX2 ! ! R17 R(7,10) 1.0954 estimate D2E/DX2 ! ! R18 R(16,17) 1.0964 estimate D2E/DX2 ! ! R19 R(16,18) 1.0955 estimate D2E/DX2 ! ! R20 R(16,19) 1.0966 estimate D2E/DX2 ! ! A1 A(2,1,16) 112.4177 estimate D2E/DX2 ! ! A2 A(2,1,20) 106.0831 estimate D2E/DX2 ! ! A3 A(16,1,20) 107.0786 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.517 estimate D2E/DX2 ! ! A5 A(1,2,15) 118.4448 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.9347 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2018 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.0231 estimate D2E/DX2 ! ! A9 A(4,3,14) 118.7744 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5764 estimate D2E/DX2 ! ! A11 A(3,4,13) 118.6857 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.717 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1534 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.6028 estimate D2E/DX2 ! ! A15 A(6,5,12) 117.986 estimate D2E/DX2 ! ! A16 A(5,6,7) 109.0435 estimate D2E/DX2 ! ! A17 A(5,6,11) 108.8356 estimate D2E/DX2 ! ! A18 A(7,6,11) 107.4138 estimate D2E/DX2 ! ! A19 A(6,7,8) 111.736 estimate D2E/DX2 ! ! A20 A(6,7,9) 110.275 estimate D2E/DX2 ! ! A21 A(6,7,10) 110.8695 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.6103 estimate D2E/DX2 ! ! A23 A(8,7,10) 108.4322 estimate D2E/DX2 ! ! A24 A(9,7,10) 107.7728 estimate D2E/DX2 ! ! A25 A(1,16,17) 111.3035 estimate D2E/DX2 ! ! A26 A(1,16,18) 111.8396 estimate D2E/DX2 ! ! A27 A(1,16,19) 110.42 estimate D2E/DX2 ! ! A28 A(17,16,18) 107.9508 estimate D2E/DX2 ! ! A29 A(17,16,19) 107.673 estimate D2E/DX2 ! ! A30 A(18,16,19) 107.4734 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 162.3825 estimate D2E/DX2 ! ! D2 D(16,1,2,15) -21.2839 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -80.9013 estimate D2E/DX2 ! ! D4 D(20,1,2,15) 95.4323 estimate D2E/DX2 ! ! D5 D(2,1,16,17) 178.8218 estimate D2E/DX2 ! ! D6 D(2,1,16,18) -60.3367 estimate D2E/DX2 ! ! D7 D(2,1,16,19) 59.2919 estimate D2E/DX2 ! ! D8 D(20,1,16,17) 62.7022 estimate D2E/DX2 ! ! D9 D(20,1,16,18) -176.4562 estimate D2E/DX2 ! ! D10 D(20,1,16,19) -56.8276 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -3.2792 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 176.4036 estimate D2E/DX2 ! ! D13 D(15,2,3,4) -179.5207 estimate D2E/DX2 ! ! D14 D(15,2,3,14) 0.1621 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -13.8817 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 167.7703 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 166.4284 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -11.9195 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -2.6924 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -176.7433 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 175.6218 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 1.5709 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -93.9447 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 149.1667 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 80.2573 estimate D2E/DX2 ! ! D26 D(12,5,6,11) -36.6313 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -173.6155 estimate D2E/DX2 ! ! D28 D(5,6,7,9) -53.9794 estimate D2E/DX2 ! ! D29 D(5,6,7,10) 65.3016 estimate D2E/DX2 ! ! D30 D(11,6,7,8) -55.8266 estimate D2E/DX2 ! ! D31 D(11,6,7,9) 63.8095 estimate D2E/DX2 ! ! D32 D(11,6,7,10) -176.9095 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 1.516026 3 6 0 1.157046 0.000000 2.198039 4 6 0 2.434389 -0.072458 1.482975 5 6 0 2.472270 -0.415702 0.184249 6 6 0 1.207780 -0.796360 -0.564701 7 6 0 1.039870 -2.331137 -0.522675 8 1 0 0.202030 -2.664822 -1.144810 9 1 0 1.945912 -2.822682 -0.895245 10 1 0 0.869278 -2.677094 0.502547 11 1 0 1.318884 -0.506462 -1.618703 12 1 0 3.424026 -0.521019 -0.333618 13 1 0 3.351930 0.130399 2.031121 14 1 0 1.167587 0.058476 3.284220 15 1 0 -0.955390 0.061220 2.034630 16 6 0 -1.352289 -0.429427 -0.585314 17 1 0 -1.338405 -0.402979 -1.681353 18 1 0 -1.626843 -1.443718 -0.275504 19 1 0 -2.147536 0.245070 -0.246090 20 1 0 0.167965 1.048792 -0.306237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516026 0.000000 3 C 2.483975 1.343093 0.000000 4 C 2.851441 2.435692 1.465665 0.000000 5 C 2.513737 2.838760 2.440896 1.343853 0.000000 6 C 1.553000 2.534235 2.875674 2.494310 1.518144 7 C 2.605517 3.266777 3.584720 3.327003 2.494074 8 H 2.907350 3.771225 4.380408 4.313819 3.461059 9 H 3.543384 4.191460 4.261250 3.668552 2.689965 10 H 2.859201 2.991591 3.181877 3.192953 2.790124 11 H 2.148524 3.438383 3.853598 3.324623 2.142235 12 H 3.479470 3.926397 3.438015 2.116742 1.088631 13 H 3.921465 3.393783 2.205080 1.087886 2.117302 14 H 3.486084 2.119714 1.087804 2.205996 3.396596 15 H 2.248608 1.088792 2.119631 3.436975 3.924311 16 C 1.534824 2.535492 3.772032 4.329455 3.901239 17 H 2.186474 3.489549 4.630265 4.935199 4.242862 18 H 2.192452 2.817893 3.994093 4.633165 4.250991 19 H 2.175438 2.788731 4.117534 4.907599 4.686621 20 H 1.105422 2.109222 2.889575 3.097605 2.774011 6 7 8 9 10 6 C 0.000000 7 C 1.544506 0.000000 8 H 2.199820 1.095616 0.000000 9 H 2.181761 1.096055 1.768709 0.000000 10 H 2.188781 1.095385 1.777402 1.770355 0.000000 11 H 1.098774 2.146757 2.475976 2.506279 3.068141 12 H 2.245208 2.999411 3.954135 2.792472 3.445950 13 H 3.492071 4.233988 5.274626 4.388758 4.047483 14 H 3.942912 4.496555 5.288191 5.135639 3.912804 15 H 3.488734 4.030415 4.345085 5.031760 3.629746 16 C 2.586314 3.056608 2.779557 4.086791 3.342276 17 H 2.807974 3.273610 2.788682 4.154476 3.849011 18 H 2.921951 2.821341 2.364649 3.879459 2.890883 19 H 3.527638 4.107664 3.846509 5.156435 4.266224 20 H 2.133684 3.497283 3.807269 4.300737 3.876623 11 12 13 14 15 11 H 0.000000 12 H 2.466430 0.000000 13 H 4.226119 2.453882 0.000000 14 H 4.937681 4.303031 2.519282 0.000000 15 H 4.340670 5.012672 4.307876 2.463435 0.000000 16 C 2.865134 4.783819 5.411914 4.643395 2.694878 17 H 2.660041 4.950866 6.005514 5.581205 3.764400 18 H 3.370451 5.134786 5.708463 4.768339 2.837676 19 H 3.803278 5.624664 5.953399 4.846436 2.580057 20 H 2.337947 3.614829 4.055159 3.856339 2.777928 16 17 18 19 20 16 C 0.000000 17 H 1.096447 0.000000 18 H 1.095513 1.772779 0.000000 19 H 1.096556 1.770492 1.767482 0.000000 20 H 2.138736 2.503545 3.071627 2.451761 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): 2.8888591 2.0703680 1.4571844 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 369.0195539466 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= 1.15D-03 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) = -312.045715750 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.18879 -10.18836 -10.17980 -10.17893 -10.17872 Alpha occ. eigenvalues -- -10.17792 -10.17370 -10.16980 -0.83938 -0.76152 Alpha occ. eigenvalues -- -0.75009 -0.69155 -0.64985 -0.58020 -0.57375 Alpha occ. eigenvalues -- -0.49631 -0.47771 -0.44475 -0.44227 -0.41449 Alpha occ. eigenvalues -- -0.39845 -0.38699 -0.37808 -0.36771 -0.35396 Alpha occ. eigenvalues -- -0.33296 -0.31448 -0.30125 -0.29676 -0.20584 Alpha virt. eigenvalues -- -0.01813 0.08786 0.09254 0.11679 0.13418 Alpha virt. eigenvalues -- 0.14226 0.15392 0.16476 0.17578 0.17955 Alpha virt. eigenvalues -- 0.18409 0.19392 0.19942 0.20519 0.22119 Alpha virt. eigenvalues -- 0.24789 0.26501 0.28076 0.29057 0.34536 Alpha virt. eigenvalues -- 0.41950 0.47140 0.49510 0.50547 0.52302 Alpha virt. eigenvalues -- 0.53770 0.57150 0.58357 0.59073 0.61250 Alpha virt. eigenvalues -- 0.62228 0.63424 0.65323 0.66606 0.67471 Alpha virt. eigenvalues -- 0.69698 0.70246 0.74770 0.76870 0.79498 Alpha virt. eigenvalues -- 0.80793 0.83971 0.84909 0.87294 0.88087 Alpha virt. eigenvalues -- 0.89272 0.89443 0.90380 0.91643 0.92515 Alpha virt. eigenvalues -- 0.93712 0.95822 0.96916 0.97819 1.00748 Alpha virt. eigenvalues -- 1.02716 1.05936 1.07725 1.16792 1.18299 Alpha virt. eigenvalues -- 1.24647 1.31518 1.35806 1.39002 1.44245 Alpha virt. eigenvalues -- 1.46845 1.50063 1.52358 1.55771 1.66060 Alpha virt. eigenvalues -- 1.71177 1.75252 1.77112 1.80242 1.84873 Alpha virt. eigenvalues -- 1.87241 1.89854 1.93394 1.95134 1.98435 Alpha virt. eigenvalues -- 1.99955 2.03240 2.03575 2.06912 2.09474 Alpha virt. eigenvalues -- 2.13781 2.17769 2.21078 2.25090 2.25383 Alpha virt. eigenvalues -- 2.29740 2.32498 2.36566 2.39510 2.43501 Alpha virt. eigenvalues -- 2.51889 2.55344 2.57349 2.59550 2.63813 Alpha virt. eigenvalues -- 2.67632 2.73185 2.76720 2.82435 2.96653 Alpha virt. eigenvalues -- 3.19223 4.11507 4.14958 4.19435 4.26802 Alpha virt. eigenvalues -- 4.33814 4.45049 4.49537 4.68758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934423 0.380551 -0.033750 -0.027534 -0.025068 0.382900 2 C 0.380551 4.953635 0.655536 -0.034694 -0.040839 -0.030190 3 C -0.033750 0.655536 4.849074 0.436493 -0.034565 -0.021984 4 C -0.027534 -0.034694 0.436493 4.839194 0.654463 -0.035755 5 C -0.025068 -0.040839 -0.034565 0.654463 4.978315 0.372257 6 C 0.382900 -0.030190 -0.021984 -0.035755 0.372257 4.951653 7 C -0.043629 -0.002431 -0.000119 -0.006139 -0.053485 0.355227 8 H -0.005429 -0.000730 -0.000086 0.000141 0.005364 -0.025528 9 H 0.004930 -0.000034 -0.000013 -0.000062 -0.003113 -0.031099 10 H -0.006601 0.006384 0.002448 0.003055 -0.007084 -0.032715 11 H -0.042154 0.005029 0.000617 0.004153 -0.035720 0.365823 12 H 0.003833 0.000444 0.004907 -0.038367 0.356333 -0.048447 13 H 0.000101 0.005472 -0.046874 0.359796 -0.048066 0.005821 14 H 0.005786 -0.046048 0.358920 -0.047638 0.005697 0.000044 15 H -0.054517 0.358319 -0.038148 0.005029 0.000335 0.003671 16 C 0.355592 -0.037895 0.003324 0.000998 0.003759 -0.043845 17 H -0.029665 0.004152 -0.000114 -0.000023 0.000117 -0.003095 18 H -0.031726 -0.003474 0.000218 0.000010 -0.000043 -0.007439 19 H -0.027218 -0.003721 0.000098 -0.000024 -0.000112 0.004616 20 H 0.365403 -0.049579 -0.008612 0.004245 0.002903 -0.044137 7 8 9 10 11 12 1 C -0.043629 -0.005429 0.004930 -0.006601 -0.042154 0.003833 2 C -0.002431 -0.000730 -0.000034 0.006384 0.005029 0.000444 3 C -0.000119 -0.000086 -0.000013 0.002448 0.000617 0.004907 4 C -0.006139 0.000141 -0.000062 0.003055 0.004153 -0.038367 5 C -0.053485 0.005364 -0.003113 -0.007084 -0.035720 0.356333 6 C 0.355227 -0.025528 -0.031099 -0.032715 0.365823 -0.048447 7 C 5.131058 0.362267 0.371335 0.376757 -0.047457 0.001530 8 H 0.362267 0.582979 -0.031320 -0.031085 -0.003610 -0.000168 9 H 0.371335 -0.031320 0.579683 -0.030487 -0.003070 0.002546 10 H 0.376757 -0.031085 -0.030487 0.557569 0.005644 -0.000246 11 H -0.047457 -0.003610 -0.003070 0.005644 0.638614 -0.005223 12 H 0.001530 -0.000168 0.002546 -0.000246 -0.005223 0.606972 13 H -0.000138 0.000006 -0.000018 -0.000052 -0.000164 -0.007869 14 H -0.000029 -0.000000 -0.000001 0.000004 0.000010 -0.000173 15 H 0.000160 -0.000017 0.000007 -0.000249 -0.000170 0.000017 16 C -0.007694 0.003637 0.000099 -0.000765 -0.001961 -0.000143 17 H -0.000772 0.000534 -0.000039 0.000138 0.003701 0.000000 18 H 0.004033 0.000699 -0.000059 0.000728 -0.000180 -0.000001 19 H 0.000158 -0.000003 -0.000002 -0.000042 -0.000151 0.000003 20 H 0.006908 -0.000191 -0.000150 0.000084 -0.007889 0.000044 13 14 15 16 17 18 1 C 0.000101 0.005786 -0.054517 0.355592 -0.029665 -0.031726 2 C 0.005472 -0.046048 0.358319 -0.037895 0.004152 -0.003474 3 C -0.046874 0.358920 -0.038148 0.003324 -0.000114 0.000218 4 C 0.359796 -0.047638 0.005029 0.000998 -0.000023 0.000010 5 C -0.048066 0.005697 0.000335 0.003759 0.000117 -0.000043 6 C 0.005821 0.000044 0.003671 -0.043845 -0.003095 -0.007439 7 C -0.000138 -0.000029 0.000160 -0.007694 -0.000772 0.004033 8 H 0.000006 -0.000000 -0.000017 0.003637 0.000534 0.000699 9 H -0.000018 -0.000001 0.000007 0.000099 -0.000039 -0.000059 10 H -0.000052 0.000004 -0.000249 -0.000765 0.000138 0.000728 11 H -0.000164 0.000010 -0.000170 -0.001961 0.003701 -0.000180 12 H -0.007869 -0.000173 0.000017 -0.000143 0.000000 -0.000001 13 H 0.613867 -0.004649 -0.000175 0.000005 -0.000000 0.000000 14 H -0.004649 0.613337 -0.007800 -0.000141 0.000003 -0.000009 15 H -0.000175 -0.007800 0.610013 -0.004909 -0.000017 0.000771 16 C 0.000005 -0.000141 -0.004909 5.128031 0.368785 0.374347 17 H -0.000000 0.000003 -0.000017 0.368785 0.579824 -0.031357 18 H 0.000000 -0.000009 0.000771 0.374347 -0.031357 0.568674 19 H -0.000000 -0.000003 0.003730 0.367393 -0.030764 -0.031899 20 H -0.000000 -0.000192 0.002963 -0.046307 -0.002797 0.005612 19 20 1 C -0.027218 0.365403 2 C -0.003721 -0.049579 3 C 0.000098 -0.008612 4 C -0.000024 0.004245 5 C -0.000112 0.002903 6 C 0.004616 -0.044137 7 C 0.000158 0.006908 8 H -0.000003 -0.000191 9 H -0.000002 -0.000150 10 H -0.000042 0.000084 11 H -0.000151 -0.007889 12 H 0.000003 0.000044 13 H -0.000000 -0.000000 14 H -0.000003 -0.000192 15 H 0.003730 0.002963 16 C 0.367393 -0.046307 17 H -0.030764 -0.002797 18 H -0.031899 0.005612 19 H 0.580049 -0.004577 20 H -0.004577 0.636212 Mulliken charges: 1 1 C -0.106231 2 C -0.119888 3 C -0.127369 4 C -0.117341 5 C -0.131447 6 C -0.117779 7 C -0.447541 8 H 0.142539 9 H 0.140866 10 H 0.156516 11 H 0.124159 12 H 0.124009 13 H 0.122937 14 H 0.122883 15 H 0.120987 16 C -0.462309 17 H 0.141389 18 H 0.151096 19 H 0.142467 20 H 0.140058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033826 2 C 0.001098 3 C -0.004485 4 C 0.005597 5 C -0.007438 6 C 0.006380 7 C -0.007621 16 C -0.027357 Electronic spatial extent (au): = 1184.5688 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1246 Y= -0.0374 Z= -0.2772 Tot= 0.3063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2136 YY= -51.8415 ZZ= -48.0391 XY= -0.2551 XZ= -0.4598 YZ= 0.5930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1512 YY= -2.4768 ZZ= 1.3257 XY= -0.2551 XZ= -0.4598 YZ= 0.5930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -111.9079 YYY= 85.4247 ZZZ= -52.7143 XYY= -43.5422 XXY= 27.7628 XXZ= -17.6806 XZZ= -36.6642 YZZ= 28.9994 YYZ= -23.0185 XYZ= 1.7175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.7255 YYYY= -379.9436 ZZZZ= -457.8308 XXXY= 75.7588 XXXZ= -107.3138 YYYX= 81.9617 YYYZ= -42.8347 ZZZX= -98.0659 ZZZY= -38.9846 XXYY= -198.0183 XXZZ= -198.3243 YYZZ= -150.2909 XXYZ= -7.2706 YYXZ= -41.8394 ZZXY= 28.8269 N-N= 3.690195539466D+02 E-N=-1.459392538144D+03 KE= 3.089093189426D+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 -0.000028990 0.000008158 0.000027950 2 6 -0.000060387 0.000028411 -0.000012160 3 6 0.000073577 -0.000017096 0.000007653 4 6 -0.000042122 -0.000003360 0.000063965 5 6 0.000066090 0.000023508 -0.000036807 6 6 0.000026429 0.000027965 -0.000000630 7 6 -0.000003229 -0.000030373 -0.000020517 8 1 -0.000000675 0.000002423 0.000012049 9 1 -0.000006832 0.000010891 0.000010481 10 1 -0.000000894 -0.000010655 -0.000011655 11 1 -0.000015066 -0.000008611 0.000011164 12 1 -0.000013905 -0.000002578 0.000007617 13 1 0.000007187 -0.000003299 -0.000023376 14 1 -0.000024327 -0.000001101 -0.000007433 15 1 0.000011468 -0.000002187 -0.000007981 16 6 -0.000022940 -0.000016370 -0.000023066 17 1 0.000002088 -0.000001242 0.000011080 18 1 0.000013655 0.000015062 -0.000008841 19 1 0.000013031 -0.000000264 0.000002635 20 1 0.000005842 -0.000019282 -0.000002130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073577 RMS 0.000023235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056531 RMS 0.000014860 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 --- 0.00230 0.00305 0.00526 0.00554 0.01517 Eigenvalues --- 0.01732 0.01908 0.02046 0.02246 0.02836 Eigenvalues --- 0.03196 0.03313 0.03721 0.06838 0.06844 Eigenvalues --- 0.07020 0.07032 0.10947 0.11339 0.15953 Eigenvalues --- 0.15981 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22004 0.22011 0.23630 0.23744 0.28123 Eigenvalues --- 0.28982 0.30506 0.30720 0.33090 0.33818 Eigenvalues --- 0.34066 0.34078 0.34122 0.34172 0.34183 Eigenvalues --- 0.34198 0.34953 0.34971 0.35058 0.35068 Eigenvalues --- 0.35916 0.55913 0.564501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.67870170D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106908 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000005 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 2.86487 -0.00001 0.00000 -0.00004 -0.00004 2.86484 R2 2.93474 0.00001 0.00000 0.00000 0.00000 2.93474 R3 2.90040 0.00000 0.00000 0.00001 0.00001 2.90041 R4 2.08895 -0.00002 0.00000 -0.00005 -0.00005 2.08889 R5 2.53808 0.00006 0.00000 0.00011 0.00011 2.53819 R6 2.05752 -0.00001 0.00000 -0.00004 -0.00004 2.05748 R7 2.76971 -0.00000 0.00000 0.00002 0.00002 2.76973 R8 2.05565 -0.00001 0.00000 -0.00002 -0.00002 2.05563 R9 2.53951 0.00002 0.00000 0.00005 0.00005 2.53956 R10 2.05581 -0.00001 0.00000 -0.00002 -0.00002 2.05579 R11 2.86888 0.00001 0.00000 0.00002 0.00002 2.86889 R12 2.05721 -0.00001 0.00000 -0.00004 -0.00004 2.05717 R13 2.91869 0.00003 0.00000 0.00011 0.00011 2.91880 R14 2.07638 -0.00001 0.00000 -0.00004 -0.00004 2.07634 R15 2.07041 -0.00001 0.00000 -0.00002 -0.00002 2.07039 R16 2.07124 -0.00001 0.00000 -0.00004 -0.00004 2.07120 R17 2.06998 -0.00001 0.00000 -0.00002 -0.00002 2.06996 R18 2.07198 -0.00001 0.00000 -0.00004 -0.00004 2.07195 R19 2.07022 -0.00002 0.00000 -0.00006 -0.00006 2.07016 R20 2.07219 -0.00001 0.00000 -0.00002 -0.00002 2.07217 A1 1.96206 0.00002 0.00000 0.00012 0.00012 1.96218 A2 1.85150 -0.00000 0.00000 0.00011 0.00011 1.85161 A3 1.86887 -0.00000 0.00000 0.00008 0.00008 1.86896 A4 2.10342 0.00001 0.00000 0.00010 0.00010 2.10351 A5 2.06725 -0.00000 0.00000 -0.00003 -0.00003 2.06722 A6 2.11071 -0.00000 0.00000 -0.00003 -0.00003 2.11068 A7 2.09792 0.00002 0.00000 0.00022 0.00022 2.09814 A8 2.11225 -0.00003 0.00000 -0.00026 -0.00026 2.11200 A9 2.07300 0.00001 0.00000 0.00003 0.00003 2.07304 A10 2.10446 0.00000 0.00000 0.00014 0.00014 2.10459 A11 2.07146 0.00002 0.00000 0.00010 0.00010 2.07156 A12 2.10691 -0.00003 0.00000 -0.00023 -0.00023 2.10668 A13 2.11453 -0.00005 0.00000 -0.00014 -0.00014 2.11438 A14 2.10492 0.00003 0.00000 0.00009 0.00009 2.10500 A15 2.05925 0.00002 0.00000 0.00004 0.00004 2.05929 A16 1.90317 0.00003 0.00000 0.00014 0.00014 1.90331 A17 1.89954 0.00001 0.00000 0.00019 0.00019 1.89973 A18 1.87472 -0.00002 0.00000 -0.00007 -0.00007 1.87465 A19 1.95016 0.00000 0.00000 0.00001 0.00001 1.95017 A20 1.92466 -0.00001 0.00000 -0.00004 -0.00004 1.92462 A21 1.93504 0.00002 0.00000 0.00010 0.00010 1.93514 A22 1.87815 0.00001 0.00000 0.00007 0.00007 1.87823 A23 1.89250 -0.00001 0.00000 -0.00009 -0.00009 1.89241 A24 1.88099 -0.00001 0.00000 -0.00005 -0.00005 1.88094 A25 1.94261 0.00000 0.00000 0.00002 0.00002 1.94263 A26 1.95197 -0.00001 0.00000 -0.00005 -0.00005 1.95192 A27 1.92719 -0.00001 0.00000 -0.00007 -0.00007 1.92712 A28 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88409 A29 1.87925 0.00001 0.00000 0.00005 0.00005 1.87930 A30 1.87577 0.00001 0.00000 0.00006 0.00006 1.87583 D1 2.83411 -0.00001 0.00000 -0.00022 -0.00022 2.83388 D2 -0.37147 0.00000 0.00000 0.00036 0.00036 -0.37112 D3 -1.41199 -0.00000 0.00000 0.00001 0.00001 -1.41199 D4 1.66561 0.00001 0.00000 0.00059 0.00059 1.66620 D5 3.12103 0.00000 0.00000 -0.00040 -0.00040 3.12062 D6 -1.05307 0.00000 0.00000 -0.00043 -0.00043 -1.05350 D7 1.03484 0.00000 0.00000 -0.00043 -0.00043 1.03441 D8 1.09436 -0.00000 0.00000 -0.00065 -0.00065 1.09371 D9 -3.07974 -0.00001 0.00000 -0.00068 -0.00068 -3.08042 D10 -0.99183 -0.00001 0.00000 -0.00068 -0.00068 -0.99251 D11 -0.05723 0.00002 0.00000 0.00085 0.00085 -0.05638 D12 3.07882 0.00002 0.00000 0.00051 0.00051 3.07933 D13 -3.13323 0.00001 0.00000 0.00025 0.00025 -3.13297 D14 0.00283 0.00000 0.00000 -0.00009 -0.00009 0.00274 D15 -0.24228 0.00001 0.00000 0.00042 0.00042 -0.24187 D16 2.92814 0.00000 0.00000 -0.00007 -0.00007 2.92808 D17 2.90472 0.00002 0.00000 0.00076 0.00076 2.90548 D18 -0.20803 0.00001 0.00000 0.00027 0.00027 -0.20776 D19 -0.04699 -0.00001 0.00000 -0.00042 -0.00042 -0.04741 D20 -3.08475 -0.00001 0.00000 -0.00028 -0.00028 -3.08504 D21 3.06518 0.00001 0.00000 0.00007 0.00007 3.06525 D22 0.02742 0.00001 0.00000 0.00021 0.00021 0.02763 D23 -1.63964 -0.00001 0.00000 -0.00080 -0.00080 -1.64045 D24 2.60345 -0.00000 0.00000 -0.00090 -0.00090 2.60255 D25 1.40075 -0.00001 0.00000 -0.00094 -0.00094 1.39981 D26 -0.63934 -0.00000 0.00000 -0.00104 -0.00104 -0.64037 D27 -3.03016 -0.00001 0.00000 -0.00062 -0.00062 -3.03078 D28 -0.94212 -0.00001 0.00000 -0.00055 -0.00055 -0.94267 D29 1.13973 -0.00001 0.00000 -0.00058 -0.00058 1.13915 D30 -0.97436 0.00000 0.00000 -0.00036 -0.00036 -0.97472 D31 1.11369 0.00001 0.00000 -0.00029 -0.00029 1.11339 D32 -3.08765 0.00001 0.00000 -0.00032 -0.00032 -3.08797 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003487 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-8.396220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000263 -0.000738 0.000105 2 6 0 -0.000178 0.000843 1.516110 3 6 0 1.156890 0.000511 2.198199 4 6 0 2.434396 -0.072760 1.483487 5 6 0 2.472598 -0.415959 0.184733 6 6 0 1.208129 -0.796277 -0.564444 7 6 0 1.040251 -2.331148 -0.523596 8 1 0 0.202026 -2.664323 -1.145466 9 1 0 1.946085 -2.822325 -0.897090 10 1 0 0.870272 -2.678061 0.501395 11 1 0 1.318925 -0.505617 -1.618244 12 1 0 3.424428 -0.521608 -0.332883 13 1 0 3.351934 0.129890 2.031696 14 1 0 1.167147 0.059648 3.284334 15 1 0 -0.955517 0.062910 2.034660 16 6 0 -1.352814 -0.429838 -0.584857 17 1 0 -1.338994 -0.404118 -1.680896 18 1 0 -1.627814 -1.443770 -0.274374 19 1 0 -2.147629 0.245314 -0.245968 20 1 0 0.168631 1.047522 -0.307344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516006 0.000000 3 C 2.484074 1.343150 0.000000 4 C 2.851872 2.435905 1.465676 0.000000 5 C 2.514267 2.839174 2.441021 1.343878 0.000000 6 C 1.553000 2.534583 2.875707 2.494239 1.518153 7 C 2.605330 3.268191 3.585862 3.327512 2.494253 8 H 2.906534 3.772000 4.381005 4.314055 3.461224 9 H 3.543244 4.193060 4.262868 3.669564 2.690382 10 H 2.859577 2.993970 3.183715 3.193522 2.790131 11 H 2.148071 3.438125 3.853266 3.324512 2.142365 12 H 3.480042 3.926787 3.438127 2.116796 1.088608 13 H 3.921945 3.393985 2.205149 1.087876 2.117181 14 H 3.486065 2.119604 1.087792 2.206015 3.396753 15 H 2.248550 1.088770 2.119647 3.437108 3.924732 16 C 1.534829 2.535581 3.772163 4.329955 3.902081 17 H 2.186477 3.489595 4.630394 4.935747 4.243696 18 H 2.192397 2.818144 3.994263 4.633713 4.252124 19 H 2.175379 2.788589 4.117490 4.907865 4.687140 20 H 1.105395 2.109269 2.889747 3.097709 2.773479 6 7 8 9 10 6 C 0.000000 7 C 1.544564 0.000000 8 H 2.199870 1.095606 0.000000 9 H 2.181765 1.096032 1.768728 0.000000 10 H 2.188897 1.095375 1.777327 1.770295 0.000000 11 H 1.098751 2.146737 2.476084 2.506098 3.068170 12 H 2.245227 2.999184 3.954162 2.792334 3.445290 13 H 3.491937 4.234395 5.274837 4.389735 4.047846 14 H 3.943016 4.498037 5.289103 5.137784 3.915091 15 H 3.489256 4.032279 4.346367 5.033789 3.632813 16 C 2.587107 3.057040 2.779340 4.087079 3.343136 17 H 2.808575 3.273164 2.787464 4.153772 3.848905 18 H 2.923348 2.822786 2.365769 3.880843 2.892356 19 H 3.528095 4.108262 3.846552 5.156826 4.267598 20 H 2.132195 3.495983 3.805438 4.299170 3.876380 11 12 13 14 15 11 H 0.000000 12 H 2.466892 0.000000 13 H 4.225998 2.453760 0.000000 14 H 4.937391 4.303189 2.519391 0.000000 15 H 4.340508 5.013067 4.307973 2.463209 0.000000 16 C 2.865626 4.784762 5.412421 4.643322 2.694905 17 H 2.660594 4.951882 6.006107 5.581159 3.764376 18 H 3.371852 5.136045 5.708962 4.768278 2.837905 19 H 3.803160 5.625259 5.953677 4.846157 2.579857 20 H 2.335353 3.614282 4.055438 3.856563 2.778156 16 17 18 19 20 16 C 0.000000 17 H 1.096428 0.000000 18 H 1.095483 1.772738 0.000000 19 H 1.096543 1.770500 1.767490 0.000000 20 H 2.138784 2.503365 3.071618 2.452012 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): 2.8882361 2.0703270 1.4565948 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 368.9974120390 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= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000029 -0.000094 0.000150 Rot= 1.000000 -0.000003 0.000011 -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) = -312.045715232 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0102 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 0.000141661 0.000251996 0.000030632 2 6 0.000024304 -0.000054744 -0.000030852 3 6 0.000018486 -0.000000135 -0.000006516 4 6 -0.000036352 0.000009928 0.000012060 5 6 -0.000048553 0.000033886 0.000014038 6 6 -0.000112019 -0.000196810 -0.000041614 7 6 0.000045326 -0.000012956 -0.000015946 8 1 -0.000001724 0.000008236 -0.000001789 9 1 0.000003465 -0.000012772 0.000003415 10 1 -0.000002776 -0.000000289 0.000003730 11 1 0.000024122 -0.000028067 -0.000006216 12 1 -0.000010611 -0.000006043 -0.000001394 13 1 0.000001191 -0.000006116 0.000002447 14 1 -0.000008159 0.000006293 0.000000904 15 1 0.000002511 -0.000005080 0.000000449 16 6 0.000060826 -0.000052960 -0.000033045 17 1 -0.000000568 0.000000383 0.000000632 18 1 0.000003017 -0.000009070 -0.000003874 19 1 0.000017109 0.000002192 0.000006109 20 1 -0.000121255 0.000072128 0.000066830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251996 RMS 0.000055472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334116 RMS 0.000115192 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= 5.18D-07 DEPred=-8.40D-08 R=-6.17D+00 Trust test=-6.17D+00 RLast= 3.13D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00205 0.00267 0.00408 0.00664 0.01463 Eigenvalues --- 0.01592 0.01927 0.02063 0.02283 0.02720 Eigenvalues --- 0.03120 0.03284 0.06806 0.06844 0.07010 Eigenvalues --- 0.07024 0.10210 0.11264 0.13344 0.15889 Eigenvalues --- 0.15969 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17786 0.21435 Eigenvalues --- 0.22002 0.23112 0.23533 0.27692 0.28929 Eigenvalues --- 0.30010 0.30621 0.32863 0.33601 0.33923 Eigenvalues --- 0.34067 0.34094 0.34149 0.34173 0.34196 Eigenvalues --- 0.34834 0.34962 0.35050 0.35063 0.35788 Eigenvalues --- 0.53301 0.54954 0.971511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.44935126D-06. DidBck=T Rises=T En-DIIS coefs: 0.31119 0.68881 Iteration 1 RMS(Cart)= 0.00199505 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 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 2.86484 -0.00008 0.00003 -0.00011 -0.00008 2.86475 R2 2.93474 -0.00001 -0.00000 0.00000 -0.00000 2.93474 R3 2.90041 -0.00004 -0.00001 0.00001 0.00000 2.90041 R4 2.08889 0.00003 0.00004 -0.00014 -0.00011 2.08879 R5 2.53819 -0.00012 -0.00007 0.00027 0.00020 2.53839 R6 2.05748 -0.00000 0.00003 -0.00013 -0.00010 2.05738 R7 2.76973 -0.00008 -0.00001 -0.00004 -0.00005 2.76967 R8 2.05563 0.00000 0.00002 -0.00007 -0.00006 2.05557 R9 2.53956 0.00010 -0.00003 0.00014 0.00011 2.53967 R10 2.05579 0.00000 0.00001 -0.00005 -0.00004 2.05575 R11 2.86889 0.00012 -0.00001 0.00013 0.00012 2.86902 R12 2.05717 -0.00001 0.00003 -0.00013 -0.00010 2.05707 R13 2.91880 0.00001 -0.00008 0.00034 0.00026 2.91907 R14 2.07634 0.00000 0.00003 -0.00013 -0.00010 2.07624 R15 2.07039 0.00000 0.00001 -0.00006 -0.00005 2.07035 R16 2.07120 0.00001 0.00003 -0.00013 -0.00010 2.07110 R17 2.06996 0.00000 0.00001 -0.00006 -0.00004 2.06992 R18 2.07195 -0.00000 0.00002 -0.00011 -0.00008 2.07186 R19 2.07016 0.00001 0.00004 -0.00017 -0.00013 2.07003 R20 2.07217 -0.00001 0.00002 -0.00008 -0.00006 2.07211 A1 1.96218 0.00013 -0.00008 0.00041 0.00033 1.96251 A2 1.85161 -0.00010 -0.00008 0.00019 0.00012 1.85173 A3 1.86896 -0.00000 -0.00006 0.00023 0.00017 1.86913 A4 2.10351 -0.00022 -0.00007 -0.00004 -0.00011 2.10341 A5 2.06722 0.00010 0.00002 0.00004 0.00007 2.06728 A6 2.11068 0.00012 0.00002 0.00007 0.00009 2.11077 A7 2.09814 -0.00023 -0.00015 0.00017 0.00002 2.09816 A8 2.11200 0.00011 0.00018 -0.00053 -0.00035 2.11164 A9 2.07304 0.00012 -0.00002 0.00035 0.00033 2.07337 A10 2.10459 -0.00003 -0.00009 0.00001 -0.00008 2.10451 A11 2.07156 0.00002 -0.00007 0.00051 0.00044 2.07200 A12 2.10668 0.00001 0.00016 -0.00050 -0.00034 2.10634 A13 2.11438 0.00016 0.00010 -0.00056 -0.00046 2.11392 A14 2.10500 -0.00007 -0.00006 0.00031 0.00025 2.10525 A15 2.05929 -0.00010 -0.00003 0.00016 0.00013 2.05942 A16 1.90331 -0.00006 -0.00010 0.00037 0.00028 1.90359 A17 1.89973 0.00001 -0.00013 0.00053 0.00040 1.90013 A18 1.87465 -0.00001 0.00005 -0.00027 -0.00022 1.87443 A19 1.95017 -0.00001 -0.00001 0.00001 0.00001 1.95018 A20 1.92462 0.00002 0.00003 -0.00010 -0.00008 1.92454 A21 1.93514 -0.00000 -0.00007 0.00029 0.00023 1.93536 A22 1.87823 0.00000 -0.00005 0.00022 0.00017 1.87840 A23 1.89241 0.00000 0.00006 -0.00028 -0.00021 1.89220 A24 1.88094 -0.00001 0.00004 -0.00016 -0.00012 1.88081 A25 1.94263 0.00001 -0.00001 0.00006 0.00005 1.94268 A26 1.95192 0.00000 0.00004 -0.00016 -0.00012 1.95180 A27 1.92712 -0.00002 0.00005 -0.00024 -0.00019 1.92693 A28 1.88409 -0.00000 0.00000 -0.00001 -0.00001 1.88409 A29 1.87930 0.00001 -0.00004 0.00017 0.00013 1.87943 A30 1.87583 0.00001 -0.00004 0.00020 0.00016 1.87599 D1 2.83388 -0.00005 0.00015 -0.00296 -0.00280 2.83108 D2 -0.37112 -0.00019 -0.00025 -0.00169 -0.00193 -0.37305 D3 -1.41199 -0.00004 -0.00001 -0.00234 -0.00235 -1.41433 D4 1.66620 -0.00019 -0.00041 -0.00107 -0.00148 1.66472 D5 3.12062 -0.00003 0.00028 -0.00141 -0.00113 3.11949 D6 -1.05350 -0.00003 0.00030 -0.00149 -0.00119 -1.05469 D7 1.03441 -0.00003 0.00030 -0.00150 -0.00120 1.03321 D8 1.09371 0.00002 0.00045 -0.00201 -0.00156 1.09215 D9 -3.08042 0.00002 0.00047 -0.00209 -0.00162 -3.08204 D10 -0.99251 0.00002 0.00047 -0.00209 -0.00162 -0.99414 D11 -0.05638 -0.00033 -0.00059 0.00139 0.00081 -0.05558 D12 3.07933 -0.00033 -0.00035 0.00065 0.00030 3.07963 D13 -3.13297 -0.00018 -0.00018 0.00009 -0.00008 -3.13305 D14 0.00274 -0.00019 0.00006 -0.00065 -0.00059 0.00215 D15 -0.24187 -0.00032 -0.00029 -0.00003 -0.00032 -0.24219 D16 2.92808 -0.00021 0.00004 -0.00114 -0.00109 2.92699 D17 2.90548 -0.00031 -0.00052 0.00069 0.00017 2.90565 D18 -0.20776 -0.00020 -0.00019 -0.00041 -0.00060 -0.20836 D19 -0.04741 -0.00017 0.00029 -0.00172 -0.00143 -0.04884 D20 -3.08504 -0.00001 0.00019 -0.00068 -0.00049 -3.08552 D21 3.06525 -0.00028 -0.00005 -0.00058 -0.00063 3.06462 D22 0.02763 -0.00013 -0.00015 0.00046 0.00031 0.02794 D23 -1.64045 0.00006 0.00055 -0.00210 -0.00154 -1.64199 D24 2.60255 0.00010 0.00062 -0.00228 -0.00165 2.60089 D25 1.39981 -0.00009 0.00065 -0.00310 -0.00245 1.39736 D26 -0.64037 -0.00005 0.00071 -0.00328 -0.00257 -0.64294 D27 -3.03078 0.00001 0.00043 -0.00175 -0.00132 -3.03210 D28 -0.94267 0.00002 0.00038 -0.00153 -0.00115 -0.94382 D29 1.13915 0.00002 0.00040 -0.00161 -0.00121 1.13794 D30 -0.97472 -0.00002 0.00025 -0.00107 -0.00082 -0.97554 D31 1.11339 -0.00001 0.00020 -0.00085 -0.00065 1.11274 D32 -3.08797 -0.00001 0.00022 -0.00093 -0.00071 -3.08869 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.006377 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-7.246179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000133 0.000959 0.000365 2 6 0 -0.000357 0.003038 1.516326 3 6 0 1.156732 0.001178 2.198585 4 6 0 2.434218 -0.073238 1.484010 5 6 0 2.472123 -0.416385 0.185176 6 6 0 1.207126 -0.797113 -0.563032 7 6 0 1.040538 -2.332315 -0.524148 8 1 0 0.201066 -2.665187 -1.144454 9 1 0 1.945891 -2.822104 -0.900465 10 1 0 0.873232 -2.681164 0.500601 11 1 0 1.315928 -0.505074 -1.616604 12 1 0 3.423671 -0.522532 -0.332741 13 1 0 3.352073 0.129129 2.031748 14 1 0 1.166576 0.060387 3.284690 15 1 0 -0.955682 0.065886 2.034698 16 6 0 -1.351831 -0.430018 -0.585195 17 1 0 -1.337890 -0.403451 -1.681168 18 1 0 -1.624991 -1.444627 -0.275542 19 1 0 -2.147719 0.243557 -0.245791 20 1 0 0.167933 1.049169 -0.307503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515962 0.000000 3 C 2.484050 1.343256 0.000000 4 C 2.851801 2.435984 1.465648 0.000000 5 C 2.514037 2.839196 2.440989 1.343933 0.000000 6 C 1.553000 2.534164 2.875124 2.494019 1.518218 7 C 2.608118 3.271218 3.587752 3.328434 2.494667 8 H 2.908510 3.773559 4.381633 4.314394 3.461608 9 H 3.545165 4.196449 4.265889 3.671573 2.691286 10 H 2.864749 2.999965 3.187237 3.194534 2.790192 11 H 2.145385 3.435991 3.851922 3.324284 2.142677 12 H 3.479574 3.926734 3.438153 2.116948 1.088554 13 H 3.921763 3.394164 2.205386 1.087854 2.117008 14 H 3.485905 2.119466 1.087763 2.206177 3.396873 15 H 2.248511 1.088717 2.119750 3.437155 3.924686 16 C 1.534832 2.535824 3.772035 4.329326 3.900805 17 H 2.186480 3.489726 4.630264 4.935199 4.242595 18 H 2.192261 2.818857 3.993700 4.631836 4.249222 19 H 2.175218 2.788201 4.117416 4.907822 4.686598 20 H 1.105338 2.109280 2.890758 3.099252 2.774864 6 7 8 9 10 6 C 0.000000 7 C 1.544704 0.000000 8 H 2.199980 1.095581 0.000000 9 H 2.181794 1.095980 1.768777 0.000000 10 H 2.189167 1.095353 1.777152 1.770155 0.000000 11 H 1.098698 2.146652 2.476274 2.505662 3.068209 12 H 2.245329 2.998546 3.954117 2.791805 3.443674 13 H 3.491648 4.234915 5.274970 4.391469 4.048062 14 H 3.942324 4.499795 5.289450 5.141168 3.918329 15 H 3.488654 4.035338 4.347854 5.037340 3.639321 16 C 2.585248 3.057104 2.778532 4.086128 3.346269 17 H 2.807544 3.273551 2.787813 4.152422 3.851903 18 H 2.919385 2.820432 2.362045 3.878037 2.893534 19 H 3.526843 4.108234 3.845150 5.156019 4.270508 20 H 2.134004 3.498973 3.807628 4.301104 3.881477 11 12 13 14 15 11 H 0.000000 12 H 2.468034 0.000000 13 H 4.225940 2.453690 0.000000 14 H 4.936065 4.303496 2.520116 0.000000 15 H 4.337996 5.012957 4.308220 2.463025 0.000000 16 C 2.861184 4.783065 5.411815 4.643154 2.695680 17 H 2.656548 4.950243 6.005426 5.580971 3.764839 18 H 3.366038 5.132496 5.707141 4.767931 2.840217 19 H 3.799530 5.624486 5.953821 4.845864 2.579370 20 H 2.333947 3.615344 4.056761 3.857308 2.777636 16 17 18 19 20 16 C 0.000000 17 H 1.096383 0.000000 18 H 1.095415 1.772642 0.000000 19 H 1.096512 1.770522 1.767512 0.000000 20 H 2.138876 2.502911 3.071582 2.452563 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): 2.8868087 2.0708037 1.4563428 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 368.9827963268 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= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000189 0.000393 0.000023 Rot= 1.000000 0.000080 0.000058 0.000092 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) = -312.045712698 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0102 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 -0.000087606 -0.000390483 0.000275812 2 6 0.000068057 -0.000094006 0.000008641 3 6 -0.000099096 0.000024902 -0.000049394 4 6 -0.000007884 0.000038836 -0.000094953 5 6 -0.000130390 -0.000104475 0.000043326 6 6 0.000139320 0.000373016 -0.000388317 7 6 -0.000187082 0.000189688 0.000157565 8 1 0.000015359 -0.000004984 -0.000030251 9 1 0.000033338 0.000030729 -0.000013085 10 1 -0.000012354 0.000002632 0.000036487 11 1 0.000273403 -0.000166798 -0.000105219 12 1 0.000031722 -0.000004267 0.000000190 13 1 -0.000011557 0.000009222 0.000050667 14 1 0.000027203 0.000001341 0.000021270 15 1 -0.000023295 0.000013956 0.000042400 16 6 -0.000032756 0.000111752 0.000098299 17 1 0.000010995 0.000008092 -0.000024920 18 1 -0.000021381 -0.000021882 0.000025091 19 1 -0.000045660 0.000001528 -0.000020596 20 1 0.000059665 -0.000018801 -0.000033013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390483 RMS 0.000120233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697747 RMS 0.000240386 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= 2.53D-06 DEPred=-7.25D-07 R=-3.50D+00 Trust test=-3.50D+00 RLast= 7.89D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00508 0.01012 0.01565 Eigenvalues --- 0.01610 0.02003 0.02231 0.02341 0.03091 Eigenvalues --- 0.03269 0.06204 0.06807 0.06844 0.07007 Eigenvalues --- 0.07024 0.10177 0.11384 0.12866 0.15913 Eigenvalues --- 0.15971 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.20960 0.22001 Eigenvalues --- 0.22997 0.23098 0.27490 0.28732 0.29097 Eigenvalues --- 0.30431 0.32737 0.33453 0.33902 0.34067 Eigenvalues --- 0.34093 0.34147 0.34170 0.34185 0.34813 Eigenvalues --- 0.34956 0.35044 0.35063 0.35388 0.40761 Eigenvalues --- 0.54496 0.62620 1.311591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.30069323D-06. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27309 0.27786 0.44905 Iteration 1 RMS(Cart)= 0.00164754 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 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 2.86475 -0.00021 0.00008 0.00000 0.00008 2.86483 R2 2.93474 0.00030 -0.00000 0.00000 -0.00000 2.93474 R3 2.90041 0.00002 -0.00001 0.00000 -0.00001 2.90040 R4 2.08879 0.00000 0.00010 0.00000 0.00010 2.08889 R5 2.53839 -0.00028 -0.00019 0.00000 -0.00019 2.53819 R6 2.05738 0.00004 0.00009 0.00000 0.00009 2.05747 R7 2.76967 0.00001 0.00003 0.00000 0.00003 2.76970 R8 2.05557 0.00002 0.00005 0.00000 0.00005 2.05562 R9 2.53967 0.00006 -0.00010 0.00000 -0.00010 2.53957 R10 2.05575 0.00002 0.00004 0.00000 0.00004 2.05579 R11 2.86902 -0.00005 -0.00010 0.00000 -0.00010 2.86892 R12 2.05707 0.00003 0.00009 0.00000 0.00009 2.05716 R13 2.91907 -0.00019 -0.00024 0.00000 -0.00024 2.91883 R14 2.07624 0.00008 0.00009 0.00000 0.00009 2.07633 R15 2.07035 0.00001 0.00004 0.00000 0.00004 2.07039 R16 2.07110 0.00002 0.00009 0.00000 0.00009 2.07119 R17 2.06992 0.00004 0.00004 0.00000 0.00004 2.06996 R18 2.07186 0.00002 0.00008 0.00000 0.00008 2.07194 R19 2.07003 0.00003 0.00012 0.00000 0.00012 2.07015 R20 2.07211 0.00003 0.00005 0.00000 0.00005 2.07216 A1 1.96251 -0.00022 -0.00029 0.00000 -0.00029 1.96221 A2 1.85173 0.00010 -0.00014 0.00000 -0.00014 1.85159 A3 1.86913 -0.00001 -0.00016 0.00000 -0.00016 1.86897 A4 2.10341 -0.00006 0.00003 0.00000 0.00003 2.10344 A5 2.06728 0.00008 -0.00003 0.00000 -0.00003 2.06725 A6 2.11077 -0.00001 -0.00005 0.00000 -0.00005 2.11072 A7 2.09816 0.00016 -0.00011 0.00000 -0.00011 2.09805 A8 2.11164 -0.00004 0.00037 0.00000 0.00037 2.11201 A9 2.07337 -0.00011 -0.00026 0.00000 -0.00026 2.07311 A10 2.10451 0.00039 -0.00000 0.00000 -0.00000 2.10451 A11 2.07200 -0.00026 -0.00037 0.00000 -0.00037 2.07163 A12 2.10634 -0.00013 0.00035 0.00000 0.00035 2.10669 A13 2.11392 0.00042 0.00040 0.00000 0.00040 2.11432 A14 2.10525 -0.00026 -0.00022 0.00000 -0.00022 2.10503 A15 2.05942 -0.00014 -0.00012 0.00000 -0.00012 2.05931 A16 1.90359 0.00019 -0.00027 0.00000 -0.00027 1.90332 A17 1.90013 -0.00020 -0.00038 0.00000 -0.00038 1.89975 A18 1.87443 0.00005 0.00019 0.00000 0.00019 1.87462 A19 1.95018 0.00002 -0.00001 0.00000 -0.00001 1.95017 A20 1.92454 -0.00007 0.00007 0.00000 0.00007 1.92462 A21 1.93536 -0.00001 -0.00021 0.00000 -0.00021 1.93515 A22 1.87840 0.00001 -0.00016 0.00000 -0.00016 1.87824 A23 1.89220 0.00002 0.00020 0.00000 0.00020 1.89239 A24 1.88081 0.00003 0.00011 0.00000 0.00011 1.88093 A25 1.94268 -0.00003 -0.00004 0.00000 -0.00004 1.94264 A26 1.95180 -0.00000 0.00011 0.00000 0.00011 1.95191 A27 1.92693 0.00006 0.00017 0.00000 0.00017 1.92710 A28 1.88409 0.00001 0.00001 0.00000 0.00001 1.88409 A29 1.87943 -0.00002 -0.00012 0.00000 -0.00012 1.87931 A30 1.87599 -0.00003 -0.00014 0.00000 -0.00014 1.87584 D1 2.83108 0.00001 0.00214 0.00000 0.00214 2.83322 D2 -0.37305 0.00026 0.00124 0.00000 0.00124 -0.37181 D3 -1.41433 -0.00005 0.00170 0.00000 0.00170 -1.41263 D4 1.66472 0.00020 0.00081 0.00000 0.00081 1.66553 D5 3.11949 0.00001 0.00100 0.00000 0.00100 3.12050 D6 -1.05469 0.00001 0.00106 0.00000 0.00106 -1.05364 D7 1.03321 0.00001 0.00106 0.00000 0.00106 1.03427 D8 1.09215 0.00001 0.00143 0.00000 0.00143 1.09357 D9 -3.08204 0.00001 0.00148 0.00000 0.00148 -3.08056 D10 -0.99414 0.00001 0.00149 0.00000 0.00149 -0.99265 D11 -0.05558 0.00040 -0.00097 0.00000 -0.00097 -0.05654 D12 3.07963 0.00059 -0.00045 0.00000 -0.00045 3.07918 D13 -3.13305 0.00015 -0.00005 0.00000 -0.00005 -3.13311 D14 0.00215 0.00033 0.00047 0.00000 0.00047 0.00262 D15 -0.24219 0.00065 0.00005 0.00000 0.00005 -0.24214 D16 2.92699 0.00065 0.00082 0.00000 0.00082 2.92781 D17 2.90565 0.00047 -0.00047 0.00000 -0.00047 2.90519 D18 -0.20836 0.00047 0.00031 0.00000 0.00031 -0.20805 D19 -0.04884 0.00070 0.00123 0.00000 0.00123 -0.04761 D20 -3.08552 0.00041 0.00048 0.00000 0.00048 -3.08504 D21 3.06462 0.00069 0.00043 0.00000 0.00043 3.06505 D22 0.02794 0.00041 -0.00032 0.00000 -0.00032 0.02762 D23 -1.64199 0.00017 0.00148 0.00000 0.00148 -1.64051 D24 2.60089 0.00013 0.00161 0.00000 0.00161 2.60250 D25 1.39736 0.00044 0.00221 0.00000 0.00221 1.39957 D26 -0.64294 0.00040 0.00233 0.00000 0.00233 -0.64061 D27 -3.03210 0.00009 0.00124 0.00000 0.00124 -3.03086 D28 -0.94382 0.00007 0.00109 0.00000 0.00109 -0.94274 D29 1.13794 0.00006 0.00114 0.00000 0.00114 1.13908 D30 -0.97554 -0.00003 0.00076 0.00000 0.00076 -0.97478 D31 1.11274 -0.00005 0.00061 0.00000 0.00061 1.11335 D32 -3.08869 -0.00006 0.00066 0.00000 0.00066 -3.08802 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.006201 0.001800 NO RMS Displacement 0.001648 0.001200 NO Predicted change in Energy=-2.892163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000110 0.000057 0.000129 2 6 0 -0.000147 0.001064 1.516131 3 6 0 1.156917 0.000464 2.198233 4 6 0 2.434345 -0.072755 1.483400 5 6 0 2.472321 -0.415960 0.184637 6 6 0 1.207698 -0.796543 -0.564174 7 6 0 1.040159 -2.331462 -0.523333 8 1 0 0.201765 -2.664783 -1.144896 9 1 0 1.945956 -2.822427 -0.897183 10 1 0 0.870634 -2.678475 0.501697 11 1 0 1.318088 -0.505847 -1.618003 12 1 0 3.424041 -0.521596 -0.333174 13 1 0 3.351970 0.129911 2.031452 14 1 0 1.167189 0.059323 3.284380 15 1 0 -0.955506 0.062964 2.034657 16 6 0 -1.352310 -0.429702 -0.585155 17 1 0 -1.338428 -0.403424 -1.681176 18 1 0 -1.626608 -1.443981 -0.275200 19 1 0 -2.147612 0.244725 -0.245975 20 1 0 0.168141 1.048543 -0.306890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516003 0.000000 3 C 2.484023 1.343153 0.000000 4 C 2.851659 2.435831 1.465663 0.000000 5 C 2.513966 2.838994 2.440956 1.343882 0.000000 6 C 1.553000 2.534312 2.875533 2.494211 1.518167 7 C 2.606176 3.268384 3.585866 3.327535 2.494286 8 H 2.907440 3.772079 4.380909 4.314042 3.461255 9 H 3.543833 4.193269 4.262968 3.669659 2.690442 10 H 2.860822 2.994540 3.183851 3.193542 2.790144 11 H 2.147542 3.437659 3.853049 3.324500 2.142392 12 H 3.479658 3.926598 3.438084 2.116813 1.088603 13 H 3.921680 3.393943 2.205183 1.087875 2.117188 14 H 3.486030 2.119616 1.087789 2.206051 3.396715 15 H 2.248565 1.088765 2.119668 3.437061 3.924531 16 C 1.534828 2.535608 3.772070 4.329559 3.901355 17 H 2.186477 3.489610 4.630301 4.935352 4.243021 18 H 2.192384 2.818226 3.994034 4.632955 4.250823 19 H 2.175361 2.788547 4.117490 4.907735 4.686760 20 H 1.105392 2.109251 2.889946 3.098084 2.774097 6 7 8 9 10 6 C 0.000000 7 C 1.544576 0.000000 8 H 2.199878 1.095603 0.000000 9 H 2.181771 1.096029 1.768733 0.000000 10 H 2.188919 1.095373 1.777313 1.770284 0.000000 11 H 1.098747 2.146722 2.476087 2.506060 3.068168 12 H 2.245246 2.999112 3.954138 2.792251 3.445145 13 H 3.491918 4.234354 5.274779 4.389770 4.047742 14 H 3.942780 4.497852 5.288789 5.137746 3.914947 15 H 3.488858 4.032278 4.346198 5.033850 3.633214 16 C 2.586244 3.056865 2.779217 4.086692 3.343607 17 H 2.808024 3.273471 2.788106 4.153721 3.849773 18 H 2.921639 2.821496 2.364250 3.879457 2.892017 19 H 3.527549 4.107987 3.846150 5.156433 4.267778 20 H 2.133358 3.497384 3.806859 4.300404 3.877883 11 12 13 14 15 11 H 0.000000 12 H 2.466996 0.000000 13 H 4.226037 2.453796 0.000000 14 H 4.937160 4.303202 2.519540 0.000000 15 H 4.339897 5.012860 4.307997 2.463260 0.000000 16 C 2.864193 4.783876 5.412028 4.643309 2.695105 17 H 2.659240 4.950978 6.005655 5.581129 3.764514 18 H 3.369636 5.134512 5.708242 4.768211 2.838433 19 H 3.802223 5.624782 5.953592 4.846203 2.579814 20 H 2.336134 3.614818 4.055675 3.856666 2.777912 16 17 18 19 20 16 C 0.000000 17 H 1.096424 0.000000 18 H 1.095478 1.772730 0.000000 19 H 1.096541 1.770502 1.767492 0.000000 20 H 2.138787 2.503322 3.071612 2.452049 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): 2.8881248 2.0704753 1.4567904 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 369.0033260838 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= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000124 -0.000243 -0.000084 Rot= 1.000000 -0.000057 -0.000047 -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) = -312.045715585 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0102 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 0.000002654 -0.000033200 0.000096228 2 6 -0.000001740 -0.000028104 -0.000011779 3 6 0.000011054 -0.000001000 -0.000011834 4 6 -0.000031160 0.000011863 0.000006169 5 6 -0.000019423 -0.000008592 -0.000000871 6 6 0.000018559 0.000059785 -0.000117831 7 6 -0.000040057 0.000034862 0.000029352 8 1 0.000003427 0.000002005 -0.000003347 9 1 0.000007019 0.000009734 0.000002115 10 1 -0.000004584 -0.000004105 0.000005787 11 1 0.000074523 -0.000057179 -0.000025265 12 1 -0.000000536 -0.000003993 0.000003096 13 1 0.000000403 -0.000000667 0.000004023 14 1 -0.000005752 0.000001634 0.000002718 15 1 -0.000000489 0.000001411 0.000008117 16 6 -0.000002234 0.000008416 0.000007349 17 1 0.000003791 0.000001756 -0.000001664 18 1 0.000001136 -0.000001734 0.000001798 19 1 -0.000001846 0.000000908 -0.000002741 20 1 -0.000014744 0.000006201 0.000008580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117831 RMS 0.000027389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140899 RMS 0.000049706 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= -2.89D-06 DEPred=-2.89D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 1.2613D-01 2.0283D-02 Trust test= 9.98D-01 RLast= 6.76D-03 DXMaxT set to 7.50D-02 ITU= 1 -1 -1 0 Eigenvalues --- 0.00214 0.00266 0.00511 0.00999 0.01571 Eigenvalues --- 0.01614 0.02003 0.02231 0.02341 0.03094 Eigenvalues --- 0.03271 0.06093 0.06819 0.06844 0.07012 Eigenvalues --- 0.07024 0.10350 0.11381 0.12996 0.15914 Eigenvalues --- 0.15971 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21002 0.22001 Eigenvalues --- 0.23010 0.23104 0.27473 0.28776 0.29129 Eigenvalues --- 0.30430 0.32702 0.33435 0.33904 0.34067 Eigenvalues --- 0.34093 0.34146 0.34170 0.34185 0.34810 Eigenvalues --- 0.34957 0.35043 0.35063 0.35393 0.40455 Eigenvalues --- 0.54601 0.62567 1.328131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.13652048D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.33060 0.13893 -1.46952 0.00000 Iteration 1 RMS(Cart)= 0.00204541 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 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 2.86483 -0.00008 -0.00002 -0.00013 -0.00015 2.86468 R2 2.93474 0.00008 -0.00000 0.00000 0.00000 2.93474 R3 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 R4 2.08889 0.00000 -0.00002 -0.00007 -0.00009 2.08880 R5 2.53819 -0.00008 0.00004 0.00011 0.00015 2.53834 R6 2.05747 0.00000 -0.00002 -0.00006 -0.00008 2.05739 R7 2.76970 -0.00002 -0.00004 0.00001 -0.00003 2.76968 R8 2.05562 0.00000 -0.00001 -0.00003 -0.00005 2.05558 R9 2.53957 0.00006 0.00002 0.00010 0.00012 2.53969 R10 2.05579 0.00000 -0.00001 -0.00002 -0.00003 2.05575 R11 2.86892 0.00002 0.00005 0.00006 0.00011 2.86903 R12 2.05716 -0.00000 -0.00003 -0.00006 -0.00009 2.05707 R13 2.91883 -0.00004 0.00007 0.00013 0.00019 2.91902 R14 2.07633 0.00002 -0.00002 -0.00005 -0.00007 2.07626 R15 2.07039 -0.00000 -0.00001 -0.00003 -0.00004 2.07035 R16 2.07119 0.00000 -0.00002 -0.00006 -0.00008 2.07111 R17 2.06996 0.00001 -0.00001 -0.00002 -0.00003 2.06993 R18 2.07194 0.00000 -0.00002 -0.00005 -0.00007 2.07187 R19 2.07015 0.00000 -0.00003 -0.00008 -0.00011 2.07005 R20 2.07216 0.00000 -0.00002 -0.00003 -0.00005 2.07211 A1 1.96221 -0.00001 0.00009 0.00016 0.00026 1.96247 A2 1.85159 -0.00000 -0.00001 0.00006 0.00006 1.85165 A3 1.86897 -0.00000 0.00004 0.00008 0.00011 1.86908 A4 2.10344 -0.00008 -0.00011 0.00004 -0.00007 2.10337 A5 2.06725 0.00005 0.00005 0.00001 0.00006 2.06731 A6 2.11072 0.00003 0.00006 -0.00000 0.00006 2.11077 A7 2.09805 -0.00001 -0.00012 0.00029 0.00017 2.09822 A8 2.11201 0.00000 -0.00002 -0.00036 -0.00038 2.11163 A9 2.07311 0.00001 0.00015 0.00006 0.00021 2.07332 A10 2.10451 0.00010 -0.00012 0.00032 0.00020 2.10471 A11 2.07163 -0.00005 0.00016 0.00007 0.00023 2.07186 A12 2.10669 -0.00005 -0.00004 -0.00039 -0.00042 2.10627 A13 2.11432 0.00014 -0.00015 -0.00001 -0.00016 2.11416 A14 2.10503 -0.00008 0.00007 0.00002 0.00009 2.10512 A15 2.05931 -0.00006 0.00004 -0.00003 0.00001 2.05932 A16 1.90332 0.00005 0.00006 0.00020 0.00025 1.90358 A17 1.89975 -0.00005 0.00009 0.00011 0.00020 1.89995 A18 1.87462 0.00000 -0.00007 -0.00014 -0.00021 1.87441 A19 1.95017 0.00000 -0.00000 0.00001 0.00001 1.95017 A20 1.92462 -0.00002 -0.00001 -0.00007 -0.00009 1.92453 A21 1.93515 0.00001 0.00005 0.00014 0.00020 1.93535 A22 1.87824 0.00001 0.00004 0.00011 0.00015 1.87839 A23 1.89239 -0.00000 -0.00005 -0.00012 -0.00018 1.89221 A24 1.88093 0.00000 -0.00003 -0.00007 -0.00010 1.88083 A25 1.94264 -0.00000 0.00001 0.00002 0.00003 1.94267 A26 1.95191 -0.00000 -0.00003 -0.00008 -0.00011 1.95180 A27 1.92710 0.00000 -0.00005 -0.00011 -0.00016 1.92694 A28 1.88409 0.00000 -0.00000 -0.00000 -0.00000 1.88409 A29 1.87931 0.00000 0.00003 0.00008 0.00011 1.87942 A30 1.87584 0.00000 0.00004 0.00010 0.00014 1.87598 D1 2.83322 -0.00001 -0.00127 -0.00144 -0.00271 2.83051 D2 -0.37181 0.00002 -0.00119 -0.00068 -0.00187 -0.37367 D3 -1.41263 -0.00003 -0.00118 -0.00122 -0.00240 -1.41503 D4 1.66553 0.00001 -0.00110 -0.00046 -0.00156 1.66397 D5 3.12050 -0.00000 -0.00033 -0.00061 -0.00093 3.11956 D6 -1.05364 -0.00001 -0.00034 -0.00065 -0.00099 -1.05462 D7 1.03427 -0.00000 -0.00034 -0.00065 -0.00099 1.03328 D8 1.09357 0.00001 -0.00039 -0.00082 -0.00121 1.09236 D9 -3.08056 0.00001 -0.00041 -0.00086 -0.00126 -3.08182 D10 -0.99265 0.00001 -0.00041 -0.00086 -0.00127 -0.99392 D11 -0.05654 0.00003 -0.00010 0.00069 0.00059 -0.05596 D12 3.07918 0.00008 -0.00015 0.00065 0.00050 3.07968 D13 -3.13311 -0.00001 -0.00019 -0.00008 -0.00027 -3.13338 D14 0.00262 0.00004 -0.00024 -0.00012 -0.00036 0.00226 D15 -0.24214 0.00009 -0.00041 0.00074 0.00033 -0.24181 D16 2.92781 0.00012 -0.00051 0.00068 0.00017 2.92798 D17 2.90519 0.00005 -0.00036 0.00078 0.00042 2.90560 D18 -0.20805 0.00008 -0.00046 0.00072 0.00026 -0.20779 D19 -0.04761 0.00014 -0.00046 0.00020 -0.00027 -0.04788 D20 -3.08504 0.00011 -0.00008 0.00051 0.00044 -3.08461 D21 3.06505 0.00011 -0.00036 0.00026 -0.00010 3.06495 D22 0.02762 0.00008 0.00003 0.00058 0.00061 0.02823 D23 -1.64051 0.00006 -0.00029 0.00210 0.00180 -1.63871 D24 2.60250 0.00006 -0.00029 0.00209 0.00180 2.60430 D25 1.39957 0.00009 -0.00067 0.00179 0.00112 1.40069 D26 -0.64061 0.00009 -0.00067 0.00178 0.00111 -0.63950 D27 -3.03086 0.00002 -0.00029 -0.00039 -0.00068 -3.03155 D28 -0.94274 0.00002 -0.00025 -0.00030 -0.00055 -0.94328 D29 1.13908 0.00002 -0.00026 -0.00034 -0.00060 1.13848 D30 -0.97478 -0.00001 -0.00020 -0.00023 -0.00042 -0.97520 D31 1.11335 -0.00001 -0.00015 -0.00013 -0.00029 1.11306 D32 -3.08802 -0.00001 -0.00017 -0.00018 -0.00034 -3.08837 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007274 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-3.064933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000167 0.000743 0.000232 2 6 0 0.000092 0.001857 1.516157 3 6 0 1.157255 0.000334 2.198243 4 6 0 2.434721 -0.073255 1.483543 5 6 0 2.472908 -0.415548 0.184478 6 6 0 1.208158 -0.795085 -0.564767 7 6 0 1.038241 -2.329822 -0.523004 8 1 0 0.199290 -2.662213 -1.144274 9 1 0 1.943299 -2.822302 -0.896523 10 1 0 0.868189 -2.676161 0.502149 11 1 0 1.319310 -0.505458 -1.618769 12 1 0 3.424657 -0.521828 -0.333051 13 1 0 3.352516 0.128487 2.031617 14 1 0 1.167196 0.058810 3.284390 15 1 0 -0.955208 0.063787 2.034694 16 6 0 -1.351070 -0.431540 -0.585416 17 1 0 -1.337277 -0.404335 -1.681379 18 1 0 -1.622973 -1.446658 -0.276303 19 1 0 -2.147746 0.240876 -0.245555 20 1 0 0.166778 1.049406 -0.306905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515925 0.000000 3 C 2.483970 1.343232 0.000000 4 C 2.851796 2.436006 1.465650 0.000000 5 C 2.514298 2.839439 2.441138 1.343947 0.000000 6 C 1.553000 2.534715 2.875675 2.494207 1.518225 7 C 2.604401 3.266903 3.584547 3.326932 2.494643 8 H 2.905319 3.770257 4.379415 4.313384 3.461564 9 H 3.542530 4.192010 4.261774 3.669260 2.691006 10 H 2.858531 2.992254 3.181811 3.192535 2.790414 11 H 2.148847 3.438817 3.853787 3.324949 2.142562 12 H 3.480128 3.927016 3.438199 2.116885 1.088557 13 H 3.921873 3.394183 2.205302 1.087857 2.116981 14 H 3.485832 2.119440 1.087765 2.206153 3.396963 15 H 2.248500 1.088722 2.119736 3.437175 3.924926 16 C 1.534827 2.535760 3.771865 4.329107 3.900743 17 H 2.186473 3.489668 4.630110 4.935009 4.242530 18 H 2.192265 2.818767 3.993349 4.631217 4.248735 19 H 2.175226 2.788184 4.117408 4.907898 4.686819 20 H 1.105344 2.109193 2.890911 3.099942 2.775930 6 7 8 9 10 6 C 0.000000 7 C 1.544679 0.000000 8 H 2.199957 1.095582 0.000000 9 H 2.181766 1.095985 1.768778 0.000000 10 H 2.189141 1.095357 1.777170 1.770170 0.000000 11 H 1.098708 2.146626 2.476122 2.505747 3.068184 12 H 2.245268 2.999984 3.955038 2.793583 3.445902 13 H 3.491771 4.233821 5.274195 4.389426 4.046876 14 H 3.942946 4.496492 5.287143 5.136456 3.912843 15 H 3.489271 4.030511 4.343936 5.032185 3.630535 16 C 2.585003 3.052241 2.773416 4.082327 3.338597 17 H 2.806911 3.269927 2.783439 4.150270 3.846176 18 H 2.919428 2.814765 2.356181 3.872384 2.885057 19 H 3.526643 4.103167 3.839818 5.152036 4.261928 20 H 2.133802 3.496473 3.805044 4.300442 3.876390 11 12 13 14 15 11 H 0.000000 12 H 2.466947 0.000000 13 H 4.226244 2.453522 0.000000 14 H 4.937865 4.303388 2.519904 0.000000 15 H 4.341113 5.013221 4.308211 2.463000 0.000000 16 C 2.864299 4.783242 5.411673 4.643006 2.695743 17 H 2.659248 4.950537 6.005364 5.580838 3.764879 18 H 3.368248 5.131968 5.706405 4.767600 2.840433 19 H 3.803053 5.625038 5.954077 4.845875 2.579349 20 H 2.338144 3.617075 4.057795 3.857398 2.777298 16 17 18 19 20 16 C 0.000000 17 H 1.096387 0.000000 18 H 1.095421 1.772652 0.000000 19 H 1.096514 1.770522 1.767513 0.000000 20 H 2.138839 2.502943 3.071560 2.452449 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): 2.8905112 2.0703856 1.4573317 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 369.0361931638 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= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000247 0.000440 0.000008 Rot= 1.000000 -0.000018 -0.000011 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) = -312.045714550 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0102 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 0.000009654 0.000026461 -0.000181964 2 6 0.000170053 -0.000134065 -0.000014588 3 6 -0.000100719 0.000019831 -0.000042004 4 6 0.000016679 0.000007205 -0.000091460 5 6 -0.000128227 -0.000068813 0.000057497 6 6 -0.000016518 -0.000132786 0.000172518 7 6 0.000141165 -0.000011093 -0.000024334 8 1 0.000044697 0.000000207 -0.000026941 9 1 0.000023440 -0.000031429 -0.000016560 10 1 -0.000001019 0.000023116 0.000022884 11 1 -0.000019391 0.000047226 -0.000002297 12 1 0.000027350 0.000024927 -0.000006693 13 1 -0.000009410 0.000004358 0.000044944 14 1 0.000030165 0.000010636 0.000018800 15 1 -0.000021436 0.000024234 0.000011583 16 6 -0.000078925 0.000129365 0.000099457 17 1 0.000009666 0.000008350 -0.000019038 18 1 -0.000036153 0.000006905 0.000022592 19 1 -0.000041988 0.000002888 -0.000018000 20 1 -0.000019083 0.000042478 -0.000006398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181964 RMS 0.000064376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413217 RMS 0.000117910 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= 1.04D-06 DEPred=-3.06D-07 R=-3.38D+00 Trust test=-3.38D+00 RLast= 6.32D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 Eigenvalues --- 0.00239 0.00299 0.00930 0.01134 0.01520 Eigenvalues --- 0.01738 0.02002 0.02336 0.02366 0.03240 Eigenvalues --- 0.04857 0.06737 0.06844 0.06973 0.07021 Eigenvalues --- 0.07045 0.10127 0.11677 0.13470 0.15924 Eigenvalues --- 0.15978 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16062 0.21855 0.22113 Eigenvalues --- 0.23065 0.26444 0.27447 0.28833 0.29762 Eigenvalues --- 0.30624 0.32810 0.33477 0.33899 0.34068 Eigenvalues --- 0.34093 0.34147 0.34178 0.34225 0.34801 Eigenvalues --- 0.34962 0.35052 0.35063 0.37340 0.48896 Eigenvalues --- 0.55566 0.71823 1.399931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.52065430D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27853 0.15355 0.00000 0.22711 0.34080 Iteration 1 RMS(Cart)= 0.00216763 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 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 2.86468 0.00016 0.00012 -0.00002 0.00010 2.86478 R2 2.93474 0.00016 -0.00000 0.00000 -0.00000 2.93474 R3 2.90040 0.00006 -0.00000 0.00001 0.00001 2.90041 R4 2.08880 0.00004 0.00009 -0.00001 0.00008 2.08887 R5 2.53834 -0.00002 -0.00015 0.00000 -0.00015 2.53819 R6 2.05739 0.00003 0.00008 -0.00001 0.00007 2.05745 R7 2.76968 -0.00013 0.00002 -0.00006 -0.00004 2.76964 R8 2.05558 0.00002 0.00004 -0.00001 0.00004 2.05562 R9 2.53969 -0.00021 -0.00011 0.00001 -0.00010 2.53959 R10 2.05575 0.00002 0.00003 -0.00000 0.00003 2.05578 R11 2.86903 -0.00012 -0.00010 0.00002 -0.00008 2.86895 R12 2.05707 0.00003 0.00008 -0.00002 0.00007 2.05714 R13 2.91902 -0.00000 -0.00019 0.00003 -0.00016 2.91886 R14 2.07626 0.00001 0.00007 -0.00001 0.00006 2.07632 R15 2.07035 -0.00002 0.00004 -0.00001 0.00002 2.07037 R16 2.07111 0.00004 0.00008 -0.00001 0.00007 2.07118 R17 2.06993 0.00002 0.00003 -0.00000 0.00003 2.06995 R18 2.07187 0.00002 0.00007 -0.00001 0.00005 2.07193 R19 2.07005 0.00001 0.00010 -0.00002 0.00008 2.07013 R20 2.07211 0.00003 0.00005 -0.00001 0.00004 2.07215 A1 1.96247 -0.00028 -0.00025 -0.00007 -0.00031 1.96216 A2 1.85165 0.00010 -0.00007 -0.00008 -0.00015 1.85150 A3 1.86908 -0.00006 -0.00012 -0.00013 -0.00025 1.86884 A4 2.10337 0.00028 0.00006 -0.00005 0.00002 2.10338 A5 2.06731 -0.00014 -0.00005 0.00002 -0.00003 2.06729 A6 2.11077 -0.00015 -0.00005 0.00001 -0.00005 2.11073 A7 2.09822 -0.00001 -0.00015 -0.00009 -0.00024 2.09798 A8 2.11163 0.00004 0.00035 -0.00001 0.00034 2.11197 A9 2.07332 -0.00003 -0.00021 0.00010 -0.00010 2.07322 A10 2.10471 -0.00018 -0.00014 -0.00006 -0.00021 2.10450 A11 2.07186 0.00005 -0.00024 0.00009 -0.00015 2.07171 A12 2.10627 0.00013 0.00038 -0.00002 0.00035 2.10662 A13 2.11416 -0.00011 0.00020 -0.00004 0.00016 2.11432 A14 2.10512 0.00005 -0.00011 0.00001 -0.00010 2.10502 A15 2.05932 0.00005 -0.00003 0.00000 -0.00003 2.05929 A16 1.90358 -0.00041 -0.00024 -0.00010 -0.00034 1.90324 A17 1.89995 0.00010 -0.00022 -0.00008 -0.00030 1.89965 A18 1.87441 0.00005 0.00019 -0.00014 0.00005 1.87447 A19 1.95017 0.00001 -0.00001 0.00000 -0.00000 1.95017 A20 1.92453 0.00002 0.00008 -0.00002 0.00006 1.92459 A21 1.93535 -0.00004 -0.00019 0.00003 -0.00015 1.93520 A22 1.87839 -0.00003 -0.00014 0.00002 -0.00012 1.87827 A23 1.89221 0.00003 0.00017 -0.00002 0.00015 1.89236 A24 1.88083 0.00001 0.00010 -0.00002 0.00008 1.88091 A25 1.94267 -0.00002 -0.00003 -0.00001 -0.00004 1.94263 A26 1.95180 0.00002 0.00010 -0.00001 0.00009 1.95189 A27 1.92694 0.00004 0.00015 -0.00002 0.00013 1.92707 A28 1.88409 0.00001 0.00000 0.00001 0.00001 1.88410 A29 1.87942 -0.00002 -0.00010 0.00001 -0.00009 1.87933 A30 1.87598 -0.00004 -0.00013 0.00001 -0.00011 1.87587 D1 2.83051 0.00027 0.00241 0.00081 0.00321 2.83372 D2 -0.37367 0.00012 0.00162 0.00055 0.00216 -0.37151 D3 -1.41503 0.00011 0.00209 0.00057 0.00266 -1.41237 D4 1.66397 -0.00004 0.00130 0.00031 0.00161 1.66558 D5 3.11956 -0.00003 0.00088 0.00000 0.00089 3.12045 D6 -1.05462 -0.00002 0.00093 0.00000 0.00094 -1.05368 D7 1.03328 -0.00002 0.00094 0.00000 0.00094 1.03422 D8 1.09236 0.00004 0.00117 0.00021 0.00139 1.09375 D9 -3.08182 0.00005 0.00122 0.00021 0.00144 -3.08039 D10 -0.99392 0.00005 0.00123 0.00021 0.00144 -0.99248 D11 -0.05596 -0.00002 -0.00062 -0.00002 -0.00065 -0.05660 D12 3.07968 -0.00017 -0.00045 -0.00022 -0.00067 3.07901 D13 -3.13338 0.00013 0.00019 0.00024 0.00043 -3.13295 D14 0.00226 -0.00002 0.00036 0.00004 0.00041 0.00266 D15 -0.24181 -0.00021 -0.00022 -0.00026 -0.00048 -0.24229 D16 2.92798 -0.00025 0.00005 -0.00027 -0.00021 2.92776 D17 2.90560 -0.00006 -0.00039 -0.00006 -0.00045 2.90515 D18 -0.20779 -0.00011 -0.00012 -0.00007 -0.00019 -0.20798 D19 -0.04788 -0.00027 0.00045 -0.00024 0.00022 -0.04767 D20 -3.08461 -0.00018 -0.00021 0.00010 -0.00011 -3.08472 D21 3.06495 -0.00022 0.00016 -0.00022 -0.00006 3.06489 D22 0.02823 -0.00014 -0.00051 0.00012 -0.00039 0.02784 D23 -1.63871 -0.00013 -0.00099 0.00059 -0.00040 -1.63911 D24 2.60430 -0.00001 -0.00096 0.00086 -0.00010 2.60419 D25 1.40069 -0.00021 -0.00035 0.00026 -0.00008 1.40060 D26 -0.63950 -0.00009 -0.00032 0.00053 0.00021 -0.63928 D27 -3.03155 0.00006 0.00075 0.00060 0.00135 -3.03020 D28 -0.94328 0.00005 0.00062 0.00062 0.00123 -0.94205 D29 1.13848 0.00005 0.00067 0.00060 0.00127 1.13975 D30 -0.97520 -0.00002 0.00046 0.00038 0.00084 -0.97436 D31 1.11306 -0.00003 0.00033 0.00039 0.00073 1.11379 D32 -3.08837 -0.00003 0.00038 0.00038 0.00076 -3.08760 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.007764 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-1.259756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000058 0.000015 0.000027 2 6 0 -0.000082 0.000224 1.516005 3 6 0 1.157029 -0.000256 2.198030 4 6 0 2.434360 -0.072643 1.483008 5 6 0 2.472300 -0.415384 0.184109 6 6 0 1.207734 -0.796351 -0.564639 7 6 0 1.040003 -2.331233 -0.522499 8 1 0 0.202110 -2.665053 -1.144454 9 1 0 1.946082 -2.822608 -0.895102 10 1 0 0.869567 -2.677314 0.502695 11 1 0 1.318596 -0.506776 -1.618721 12 1 0 3.423998 -0.520697 -0.333786 13 1 0 3.352019 0.130139 2.030957 14 1 0 1.167310 0.058197 3.284195 15 1 0 -0.955423 0.061654 2.034601 16 6 0 -1.352337 -0.429324 -0.585394 17 1 0 -1.338530 -0.402442 -1.681393 18 1 0 -1.626663 -1.443743 -0.275973 19 1 0 -2.147543 0.244985 -0.245766 20 1 0 0.168033 1.048708 -0.306343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515977 0.000000 3 C 2.483961 1.343155 0.000000 4 C 2.851474 2.435756 1.465629 0.000000 5 C 2.513762 2.838900 2.440931 1.343894 0.000000 6 C 1.553000 2.534251 2.875530 2.494238 1.518185 7 C 2.605663 3.266951 3.584470 3.326788 2.494243 8 H 2.907456 3.771290 4.380093 4.313594 3.461193 9 H 3.543433 4.191583 4.260955 3.668260 2.690042 10 H 2.859548 2.992038 3.181734 3.192788 2.790443 11 H 2.148496 3.438381 3.853602 3.324774 2.142330 12 H 3.479473 3.926501 3.438036 2.116808 1.088593 13 H 3.921483 3.393911 2.205197 1.087872 2.117156 14 H 3.485956 2.119590 1.087785 2.206084 3.396735 15 H 2.248557 1.088757 2.119669 3.436993 3.924432 16 C 1.534831 2.535543 3.772063 4.329501 3.901304 17 H 2.186470 3.489546 4.630279 4.935271 4.242957 18 H 2.192363 2.818153 3.994156 4.633123 4.250964 19 H 2.175342 2.788427 4.117338 4.907482 4.686557 20 H 1.105385 2.109155 2.889693 3.097651 2.773761 6 7 8 9 10 6 C 0.000000 7 C 1.544595 0.000000 8 H 2.199890 1.095595 0.000000 9 H 2.181761 1.096021 1.768739 0.000000 10 H 2.188967 1.095373 1.777287 1.770263 0.000000 11 H 1.098742 2.146616 2.475810 2.506080 3.068105 12 H 2.245240 2.999514 3.954239 2.792509 3.446130 13 H 3.491913 4.233663 5.274302 4.388301 4.047213 14 H 3.942766 4.496276 5.287782 5.135372 3.912596 15 H 3.488763 4.030681 4.345251 5.031983 3.630326 16 C 2.586330 3.056878 2.779809 4.086966 3.342791 17 H 2.808160 3.274246 2.789495 4.155013 3.849802 18 H 2.921686 2.821262 2.364375 3.879316 2.891225 19 H 3.527597 4.107788 3.846665 5.156503 4.266494 20 H 2.133527 3.497293 3.807311 4.300602 3.876846 11 12 13 14 15 11 H 0.000000 12 H 2.466570 0.000000 13 H 4.226182 2.453727 0.000000 14 H 4.937678 4.303201 2.519669 0.000000 15 H 4.340626 5.012755 4.307987 2.463227 0.000000 16 C 2.864899 4.783830 5.411954 4.643276 2.694991 17 H 2.659912 4.950929 6.005533 5.581082 3.764408 18 H 3.369782 5.134640 5.708441 4.768322 2.838227 19 H 3.803192 5.624595 5.953304 4.846004 2.579696 20 H 2.337875 3.614566 4.055182 3.856375 2.777850 16 17 18 19 20 16 C 0.000000 17 H 1.096416 0.000000 18 H 1.095464 1.772720 0.000000 19 H 1.096536 1.770505 1.767492 0.000000 20 H 2.138686 2.503264 3.071509 2.451843 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): 2.8886899 2.0703323 1.4572033 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 369.0169307800 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= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000298 -0.000471 -0.000091 Rot= 1.000000 -0.000006 -0.000009 -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) = -312.045715782 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0102 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 -0.000013690 0.000009385 -0.000004896 2 6 0.000023209 -0.000019296 -0.000003797 3 6 -0.000007275 0.000011625 -0.000006106 4 6 -0.000007824 0.000002596 -0.000006746 5 6 -0.000015116 -0.000032950 0.000011275 6 6 0.000024233 -0.000012201 -0.000000543 7 6 -0.000004874 0.000009635 0.000011997 8 1 -0.000002815 0.000002687 -0.000008293 9 1 0.000005308 -0.000001148 -0.000006832 10 1 0.000001150 0.000003266 0.000004186 11 1 -0.000007225 0.000013967 -0.000003344 12 1 0.000007267 0.000008427 -0.000000388 13 1 -0.000001518 0.000002153 0.000010006 14 1 0.000002436 -0.000001492 0.000005250 15 1 -0.000005423 -0.000000607 0.000005422 16 6 0.000007964 -0.000000691 0.000003681 17 1 0.000002972 0.000002013 -0.000005897 18 1 -0.000005956 -0.000010387 0.000001774 19 1 -0.000004955 0.000000339 -0.000002155 20 1 0.000002132 0.000012678 -0.000004594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032950 RMS 0.000009366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021992 RMS 0.000007165 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= -1.23D-06 DEPred=-1.26D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-03 DXNew= 8.4090D-02 1.9733D-02 Trust test= 9.78D-01 RLast= 6.58D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 0 Eigenvalues --- 0.00240 0.00314 0.01025 0.01203 0.01693 Eigenvalues --- 0.01934 0.02003 0.02338 0.02428 0.03265 Eigenvalues --- 0.05300 0.06842 0.06843 0.07017 0.07023 Eigenvalues --- 0.07768 0.10812 0.12214 0.13885 0.15934 Eigenvalues --- 0.15977 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16049 0.16166 0.21895 0.22209 Eigenvalues --- 0.23136 0.27142 0.27924 0.28859 0.30018 Eigenvalues --- 0.30711 0.33209 0.33748 0.33979 0.34071 Eigenvalues --- 0.34107 0.34173 0.34206 0.34392 0.34836 Eigenvalues --- 0.34962 0.35062 0.35067 0.36781 0.48840 Eigenvalues --- 0.55943 0.72566 1.404371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.80217888D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.43957 0.08347 0.73043 -0.25347 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00022974 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 2.86478 0.00001 0.00003 -0.00001 0.00002 2.86481 R2 2.93474 0.00000 -0.00000 0.00000 -0.00000 2.93474 R3 2.90041 0.00000 -0.00001 0.00001 0.00001 2.90042 R4 2.08887 0.00001 0.00003 0.00000 0.00003 2.08890 R5 2.53819 -0.00000 -0.00004 0.00002 -0.00002 2.53818 R6 2.05745 0.00001 0.00003 -0.00001 0.00002 2.05747 R7 2.76964 -0.00001 0.00004 -0.00006 -0.00001 2.76962 R8 2.05562 0.00000 0.00001 -0.00000 0.00001 2.05563 R9 2.53959 -0.00001 -0.00003 0.00001 -0.00002 2.53958 R10 2.05578 0.00000 0.00001 -0.00000 0.00001 2.05579 R11 2.86895 -0.00001 -0.00003 0.00000 -0.00003 2.86892 R12 2.05714 0.00001 0.00003 -0.00001 0.00002 2.05716 R13 2.91886 -0.00001 -0.00006 0.00003 -0.00004 2.91882 R14 2.07632 0.00001 0.00002 -0.00001 0.00002 2.07634 R15 2.07037 0.00001 0.00002 -0.00001 0.00001 2.07039 R16 2.07118 0.00001 0.00002 -0.00001 0.00002 2.07120 R17 2.06995 0.00000 0.00001 0.00000 0.00001 2.06996 R18 2.07193 0.00000 0.00002 -0.00001 0.00001 2.07194 R19 2.07013 0.00001 0.00004 -0.00001 0.00003 2.07015 R20 2.07215 0.00000 0.00001 -0.00000 0.00001 2.07216 A1 1.96216 -0.00000 -0.00002 -0.00001 -0.00003 1.96213 A2 1.85150 0.00000 0.00002 -0.00001 0.00001 1.85152 A3 1.86884 0.00000 0.00004 -0.00004 0.00000 1.86884 A4 2.10338 0.00002 0.00003 0.00003 0.00007 2.10345 A5 2.06729 -0.00001 -0.00002 -0.00001 -0.00003 2.06726 A6 2.11073 -0.00001 -0.00001 -0.00003 -0.00005 2.11068 A7 2.09798 0.00001 0.00002 -0.00001 0.00002 2.09800 A8 2.11197 0.00000 0.00009 -0.00005 0.00003 2.11200 A9 2.07322 -0.00001 -0.00011 0.00006 -0.00005 2.07317 A10 2.10450 -0.00001 0.00002 -0.00003 -0.00001 2.10449 A11 2.07171 -0.00001 -0.00012 0.00007 -0.00005 2.07166 A12 2.10662 0.00001 0.00009 -0.00003 0.00006 2.10668 A13 2.11432 -0.00001 0.00009 -0.00008 0.00001 2.11433 A14 2.10502 0.00000 -0.00004 0.00004 -0.00000 2.10502 A15 2.05929 0.00001 -0.00002 0.00004 0.00003 2.05931 A16 1.90324 0.00001 -0.00000 0.00000 0.00000 1.90324 A17 1.89965 0.00000 -0.00002 0.00005 0.00003 1.89968 A18 1.87447 0.00001 0.00012 -0.00003 0.00009 1.87455 A19 1.95017 -0.00001 -0.00000 -0.00002 -0.00002 1.95015 A20 1.92459 0.00000 0.00003 -0.00002 0.00001 1.92460 A21 1.93520 -0.00000 -0.00006 0.00003 -0.00003 1.93517 A22 1.87827 0.00000 -0.00004 0.00002 -0.00002 1.87825 A23 1.89236 0.00001 0.00005 -0.00001 0.00004 1.89240 A24 1.88091 0.00000 0.00003 -0.00001 0.00003 1.88093 A25 1.94263 -0.00000 -0.00001 -0.00001 -0.00002 1.94261 A26 1.95189 0.00000 0.00003 -0.00001 0.00002 1.95191 A27 1.92707 0.00001 0.00005 -0.00001 0.00003 1.92710 A28 1.88410 0.00000 -0.00000 0.00001 0.00000 1.88411 A29 1.87933 -0.00000 -0.00003 0.00002 -0.00002 1.87932 A30 1.87587 -0.00000 -0.00004 0.00002 -0.00002 1.87584 D1 2.83372 -0.00001 0.00003 -0.00003 0.00000 2.83373 D2 -0.37151 -0.00001 -0.00001 -0.00017 -0.00018 -0.37169 D3 -1.41237 -0.00000 0.00008 -0.00008 -0.00000 -1.41237 D4 1.66558 -0.00000 0.00005 -0.00022 -0.00018 1.66540 D5 3.12045 0.00000 0.00020 0.00003 0.00023 3.12068 D6 -1.05368 0.00000 0.00021 0.00003 0.00024 -1.05345 D7 1.03422 0.00000 0.00022 0.00003 0.00025 1.03447 D8 1.09375 -0.00000 0.00016 0.00007 0.00023 1.09398 D9 -3.08039 -0.00000 0.00017 0.00006 0.00024 -3.08015 D10 -0.99248 -0.00000 0.00018 0.00007 0.00024 -0.99224 D11 -0.05660 -0.00001 -0.00016 -0.00013 -0.00029 -0.05689 D12 3.07901 -0.00000 0.00002 -0.00014 -0.00012 3.07889 D13 -3.13295 -0.00001 -0.00012 0.00001 -0.00011 -3.13306 D14 0.00266 -0.00000 0.00006 -0.00000 0.00006 0.00272 D15 -0.24229 0.00001 0.00012 -0.00006 0.00007 -0.24222 D16 2.92776 0.00001 0.00025 -0.00010 0.00015 2.92792 D17 2.90515 -0.00000 -0.00006 -0.00004 -0.00010 2.90505 D18 -0.20798 -0.00000 0.00006 -0.00008 -0.00002 -0.20800 D19 -0.04767 0.00001 0.00032 -0.00001 0.00031 -0.04735 D20 -3.08472 -0.00000 -0.00002 -0.00007 -0.00009 -3.08481 D21 3.06489 0.00001 0.00019 0.00004 0.00022 3.06511 D22 0.02784 -0.00000 -0.00015 -0.00003 -0.00018 0.02766 D23 -1.63911 -0.00000 -0.00026 -0.00007 -0.00033 -1.63943 D24 2.60419 -0.00002 -0.00039 -0.00006 -0.00045 2.60375 D25 1.40060 0.00001 0.00007 -0.00000 0.00007 1.40067 D26 -0.63928 -0.00000 -0.00006 0.00001 -0.00005 -0.63934 D27 -3.03020 -0.00000 -0.00012 0.00006 -0.00006 -3.03026 D28 -0.94205 -0.00001 -0.00016 0.00006 -0.00010 -0.94214 D29 1.13975 -0.00001 -0.00014 0.00006 -0.00008 1.13967 D30 -0.97436 0.00001 -0.00008 0.00010 0.00002 -0.97434 D31 1.11379 0.00000 -0.00012 0.00010 -0.00001 1.11377 D32 -3.08760 0.00000 -0.00010 0.00010 0.00001 -3.08760 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.884129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,6) 1.553 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5348 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1054 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0888 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4656 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5182 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5446 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0987 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R16 R(7,9) 1.096 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0964 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.4234 -DE/DX = 0.0 ! ! A2 A(2,1,20) 106.0833 -DE/DX = 0.0 ! ! A3 A(16,1,20) 107.0765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.515 -DE/DX = 0.0 ! ! A5 A(1,2,15) 118.4467 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.9357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2053 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.0071 -DE/DX = 0.0 ! ! A9 A(4,3,14) 118.7867 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.579 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.7001 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.7005 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1417 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.6087 -DE/DX = 0.0 ! ! A15 A(6,5,12) 117.9884 -DE/DX = 0.0 ! ! A16 A(5,6,7) 109.0477 -DE/DX = 0.0 ! ! A17 A(5,6,11) 108.8421 -DE/DX = 0.0 ! ! A18 A(7,6,11) 107.399 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7365 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.2709 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.8787 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.617 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4244 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.7679 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.3046 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.835 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4131 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.9512 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.6779 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.4793 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 162.3605 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -21.286 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -80.9227 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 95.4308 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) 178.7887 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.3717 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.2566 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 62.6671 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -176.4933 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -56.865 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.243 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 176.4144 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) -179.5049 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.1525 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -13.8823 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 167.7485 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 166.4528 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -11.9164 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -2.7312 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -176.7413 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 175.6052 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 1.595 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -93.9138 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 149.2092 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 80.2487 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -36.6283 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -173.6174 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -53.9754 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 65.3028 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -55.8268 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 63.8152 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -176.9066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02446267 RMS(Int)= 0.00176733 Iteration 2 RMS(Cart)= 0.00009135 RMS(Int)= 0.00176616 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00176616 Iteration 1 RMS(Cart)= 0.00069705 RMS(Int)= 0.00005035 Iteration 2 RMS(Cart)= 0.00001987 RMS(Int)= 0.00005104 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00005108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021047 0.006322 0.000859 2 6 0 -0.008362 0.009185 1.516268 3 6 0 1.152180 0.004776 2.193846 4 6 0 2.432821 -0.075888 1.482988 5 6 0 2.484338 -0.424364 0.185313 6 6 0 1.231406 -0.807977 -0.580421 7 6 0 1.062993 -2.342673 -0.535095 8 1 0 0.234344 -2.678772 -1.168121 9 1 0 1.974439 -2.835427 -0.892504 10 1 0 0.877446 -2.684939 0.488759 11 1 0 1.357814 -0.522200 -1.633799 12 1 0 3.442524 -0.532667 -0.319863 13 1 0 3.347117 0.126256 2.036773 14 1 0 1.163124 0.066845 3.279810 15 1 0 -0.960114 0.076785 2.040681 16 6 0 -1.380269 -0.417483 -0.572398 17 1 0 -1.375463 -0.392818 -1.668533 18 1 0 -1.657021 -1.429932 -0.258667 19 1 0 -2.169305 0.261407 -0.227530 20 1 0 0.149539 1.053659 -0.308808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515465 0.000000 3 C 2.487098 1.343871 0.000000 4 C 2.867914 2.442892 1.466925 0.000000 5 C 2.548817 2.858839 2.448063 1.344638 0.000000 6 C 1.603000 2.569219 2.891955 2.497401 1.517678 7 C 2.642001 3.299565 3.600776 3.329775 2.493816 8 H 2.939637 3.806568 4.398485 4.317022 3.460724 9 H 3.585471 4.222026 4.274157 3.669896 2.689779 10 H 2.878928 3.016411 3.196462 3.196065 2.790051 11 H 2.202885 3.474440 3.869219 3.327041 2.141914 12 H 3.519900 3.946339 3.442856 2.116228 1.088601 13 H 3.937493 3.397626 2.203900 1.087877 2.115532 14 H 3.486752 2.117966 1.087791 2.204784 3.400412 15 H 2.246705 1.088766 2.119064 3.441851 3.944336 16 C 1.534835 2.535094 3.774084 4.345222 3.938193 17 H 2.186465 3.489059 4.633038 4.953338 4.282033 18 H 2.192394 2.817718 3.995600 4.646892 4.284757 19 H 2.175372 2.788211 4.118396 4.921301 4.721982 20 H 1.105400 2.108734 2.892875 3.114448 2.807132 6 7 8 9 10 6 C 0.000000 7 C 1.544574 0.000000 8 H 2.199863 1.095601 0.000000 9 H 2.181753 1.096030 1.768738 0.000000 10 H 2.188932 1.095378 1.777321 1.770291 0.000000 11 H 1.098750 2.146670 2.475851 2.506145 3.068134 12 H 2.243374 2.997435 3.951926 2.790322 3.444673 13 H 3.492668 4.234069 5.275308 4.385941 4.049499 14 H 3.958707 4.513236 5.308967 5.146807 3.929872 15 H 3.529269 4.072022 4.395023 5.069138 3.662268 16 C 2.640719 3.110832 2.841705 4.147649 3.371156 17 H 2.855190 3.321549 2.840331 4.217868 3.870831 18 H 2.972098 2.882358 2.442124 3.945208 2.925271 19 H 3.582311 4.162161 3.912402 5.215668 4.298455 20 H 2.170230 3.524298 3.831012 4.335430 3.891411 11 12 13 14 15 11 H 0.000000 12 H 2.464255 0.000000 13 H 4.225035 2.448881 0.000000 14 H 4.952619 4.302642 2.513662 0.000000 15 H 4.385587 5.032576 4.307516 2.458390 0.000000 16 C 2.938475 4.830774 5.426933 4.641436 2.692399 17 H 2.736558 5.005144 6.025072 5.580485 3.761823 18 H 3.435723 5.178242 5.721203 4.765960 2.835997 19 H 3.877138 5.668483 5.964582 4.841938 2.577015 20 H 2.387229 3.655175 4.072631 3.857374 2.775916 16 17 18 19 20 16 C 0.000000 17 H 1.096423 0.000000 18 H 1.095478 1.772738 0.000000 19 H 1.096542 1.770504 1.767493 0.000000 20 H 2.138704 2.503354 3.071547 2.451797 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): 2.8313847 2.0637232 1.4370719 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 367.2522715862 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.001147 -0.000740 -0.002303 Rot= 1.000000 -0.000037 -0.000113 -0.000099 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) = -312.044577465 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.013781283 -0.006492726 -0.006188612 2 6 0.001984328 -0.000556561 -0.000840268 3 6 -0.000041075 -0.000074028 -0.000562164 4 6 -0.000446581 -0.000064818 -0.000415641 5 6 -0.001784993 0.000670499 0.001202770 6 6 -0.013526968 0.006566299 0.007221908 7 6 -0.000860901 0.001018325 0.000187057 8 1 -0.000314353 0.000098567 -0.000060129 9 1 0.000125742 -0.000070120 -0.000079170 10 1 0.000079279 0.000028633 -0.000016081 11 1 -0.002059575 0.001507279 0.000784386 12 1 0.000060580 -0.000110434 -0.000055449 13 1 0.000012855 0.000026800 0.000092267 14 1 0.000064952 -0.000032166 0.000059608 15 1 -0.000094487 -0.000011393 -0.000015137 16 6 0.002358275 -0.001688743 -0.001086457 17 1 -0.000124998 0.000002961 0.000054363 18 1 0.000039125 -0.000298538 -0.000053656 19 1 0.000216579 0.000138287 0.000214915 20 1 0.000530933 -0.000658125 -0.000444510 ------------------------------------------------------------------- Cartesian Forces: Max 0.013781283 RMS 0.003107063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022430190 RMS 0.002716852 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 --- 0.00240 0.00314 0.01023 0.01203 0.01693 Eigenvalues --- 0.01934 0.02003 0.02338 0.02424 0.03265 Eigenvalues --- 0.05300 0.06842 0.06843 0.07017 0.07023 Eigenvalues --- 0.07769 0.10812 0.12214 0.13885 0.15934 Eigenvalues --- 0.15977 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16049 0.16166 0.21894 0.22206 Eigenvalues --- 0.23134 0.27139 0.27923 0.28859 0.30016 Eigenvalues --- 0.30718 0.33209 0.33748 0.33979 0.34071 Eigenvalues --- 0.34107 0.34173 0.34206 0.34392 0.34836 Eigenvalues --- 0.34962 0.35062 0.35067 0.36781 0.48839 Eigenvalues --- 0.55936 0.72565 1.404131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.22290386D-04 EMin= 2.39574622D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01763758 RMS(Int)= 0.00015259 Iteration 2 RMS(Cart)= 0.00018795 RMS(Int)= 0.00006281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006281 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 2.86381 -0.00063 0.00000 -0.00346 -0.00346 2.86036 R2 3.02923 -0.02243 0.00000 0.00000 0.00000 3.02923 R3 2.90042 -0.00137 0.00000 -0.00364 -0.00364 2.89678 R4 2.08890 -0.00042 0.00000 -0.00204 -0.00204 2.08687 R5 2.53955 -0.00089 0.00000 -0.00236 -0.00236 2.53719 R6 2.05747 0.00007 0.00000 0.00040 0.00040 2.05786 R7 2.77209 -0.00130 0.00000 -0.00282 -0.00283 2.76926 R8 2.05563 0.00006 0.00000 0.00024 0.00024 2.05587 R9 2.54100 -0.00061 0.00000 -0.00177 -0.00177 2.53922 R10 2.05579 0.00006 0.00000 0.00021 0.00021 2.05600 R11 2.86800 -0.00018 0.00000 -0.00316 -0.00316 2.86484 R12 2.05716 0.00009 0.00000 0.00035 0.00035 2.05751 R13 2.91882 -0.00096 0.00000 -0.00481 -0.00481 2.91401 R14 2.07634 -0.00060 0.00000 -0.00123 -0.00123 2.07510 R15 2.07039 0.00024 0.00000 0.00002 0.00002 2.07040 R16 2.07120 0.00016 0.00000 0.00054 0.00054 2.07174 R17 2.06996 -0.00004 0.00000 0.00016 0.00016 2.07012 R18 2.07194 -0.00006 0.00000 -0.00011 -0.00011 2.07183 R19 2.07015 0.00025 0.00000 0.00014 0.00014 2.07029 R20 2.07216 -0.00000 0.00000 0.00037 0.00037 2.07253 A1 1.96213 0.00336 0.00000 0.00956 0.00939 1.97152 A2 1.85152 -0.00065 0.00000 0.01606 0.01580 1.86732 A3 1.86884 0.00062 0.00000 0.01334 0.01308 1.88192 A4 2.10761 -0.00156 0.00000 0.00028 0.00028 2.10789 A5 2.06512 0.00060 0.00000 -0.00044 -0.00044 2.06468 A6 2.10861 0.00094 0.00000 0.00001 0.00001 2.10862 A7 2.10571 -0.00274 0.00000 -0.00231 -0.00231 2.10340 A8 2.10814 0.00143 0.00000 0.00215 0.00215 2.11029 A9 2.06932 0.00131 0.00000 0.00014 0.00014 2.06946 A10 2.11223 -0.00257 0.00000 -0.00095 -0.00096 2.11127 A11 2.06782 0.00125 0.00000 -0.00071 -0.00071 2.06711 A12 2.10276 0.00131 0.00000 0.00162 0.00162 2.10438 A13 2.11858 -0.00106 0.00000 0.00342 0.00342 2.12200 A14 2.10291 0.00067 0.00000 -0.00169 -0.00169 2.10122 A15 2.05711 0.00035 0.00000 -0.00216 -0.00217 2.05494 A16 1.90324 0.00231 0.00000 0.00879 0.00866 1.91190 A17 1.89968 0.00034 0.00000 0.01187 0.01164 1.91132 A18 1.87455 0.00026 0.00000 0.01406 0.01386 1.88842 A19 1.95015 -0.00024 0.00000 0.00021 0.00021 1.95036 A20 1.92460 0.00007 0.00000 -0.00099 -0.00099 1.92360 A21 1.93517 -0.00002 0.00000 -0.00025 -0.00025 1.93492 A22 1.87825 0.00013 0.00000 0.00033 0.00033 1.87858 A23 1.89240 0.00007 0.00000 0.00074 0.00074 1.89314 A24 1.88093 0.00000 0.00000 -0.00000 -0.00000 1.88093 A25 1.94261 0.00026 0.00000 0.00121 0.00121 1.94382 A26 1.95191 0.00001 0.00000 0.00005 0.00005 1.95196 A27 1.92710 -0.00051 0.00000 -0.00162 -0.00162 1.92548 A28 1.88411 -0.00009 0.00000 0.00057 0.00057 1.88468 A29 1.87932 0.00012 0.00000 -0.00020 -0.00020 1.87912 A30 1.87584 0.00022 0.00000 -0.00002 -0.00002 1.87582 D1 2.83413 -0.00216 0.00000 -0.02214 -0.02221 2.81192 D2 -0.37209 -0.00258 0.00000 -0.02479 -0.02486 -0.39695 D3 -1.41197 -0.00002 0.00000 0.00875 0.00882 -1.40314 D4 1.66500 -0.00044 0.00000 0.00611 0.00618 1.67118 D5 3.12068 0.00059 0.00000 0.01488 0.01493 3.13561 D6 -1.05345 0.00067 0.00000 0.01649 0.01654 -1.03690 D7 1.03447 0.00062 0.00000 0.01541 0.01546 1.04993 D8 1.09398 -0.00083 0.00000 -0.01792 -0.01797 1.07601 D9 -3.08015 -0.00076 0.00000 -0.01630 -0.01635 -3.09650 D10 -0.99224 -0.00081 0.00000 -0.01739 -0.01743 -1.00967 D11 -0.05786 -0.00204 0.00000 0.00130 0.00130 -0.05656 D12 3.07732 -0.00178 0.00000 -0.00184 -0.00184 3.07548 D13 -3.13321 -0.00160 0.00000 0.00403 0.00403 -3.12918 D14 0.00197 -0.00133 0.00000 0.00089 0.00089 0.00286 D15 -0.24432 -0.00154 0.00000 -0.00340 -0.00339 -0.24771 D16 2.92641 -0.00117 0.00000 -0.00142 -0.00142 2.92499 D17 2.90355 -0.00180 0.00000 -0.00033 -0.00033 2.90321 D18 -0.20891 -0.00143 0.00000 0.00164 0.00164 -0.20727 D19 -0.04828 -0.00118 0.00000 -0.00136 -0.00136 -0.04964 D20 -3.08497 -0.00065 0.00000 0.00369 0.00369 -3.08129 D21 3.06359 -0.00155 0.00000 -0.00341 -0.00341 3.06018 D22 0.02690 -0.00102 0.00000 0.00163 0.00163 0.02853 D23 -1.63906 0.00043 0.00000 0.00322 0.00327 -1.63579 D24 2.60412 -0.00136 0.00000 -0.02514 -0.02518 2.57894 D25 1.40030 -0.00007 0.00000 -0.00168 -0.00164 1.39866 D26 -0.63971 -0.00186 0.00000 -0.03004 -0.03008 -0.66980 D27 -3.03026 -0.00102 0.00000 0.00259 0.00254 -3.02772 D28 -0.94214 -0.00097 0.00000 0.00247 0.00242 -0.93972 D29 1.13967 -0.00093 0.00000 0.00167 0.00162 1.14129 D30 -0.97434 0.00076 0.00000 0.02919 0.02924 -0.94510 D31 1.11377 0.00081 0.00000 0.02907 0.02912 1.14289 D32 -3.08760 0.00085 0.00000 0.02827 0.02832 -3.05928 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.054782 0.001800 NO RMS Displacement 0.017677 0.001200 NO Predicted change in Energy=-2.149700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018645 0.015502 0.008991 2 6 0 -0.004320 0.013956 1.522558 3 6 0 1.155677 0.004977 2.198546 4 6 0 2.432658 -0.074888 1.484104 5 6 0 2.478555 -0.421774 0.186764 6 6 0 1.226727 -0.806209 -0.577054 7 6 0 1.047820 -2.337303 -0.537084 8 1 0 0.218655 -2.665864 -1.173398 9 1 0 1.957471 -2.834428 -0.893888 10 1 0 0.857972 -2.681341 0.485476 11 1 0 1.329034 -0.500171 -1.626669 12 1 0 3.435701 -0.532770 -0.320198 13 1 0 3.348603 0.124882 2.036243 14 1 0 1.170050 0.065509 3.284683 15 1 0 -0.955575 0.084747 2.047884 16 6 0 -1.362954 -0.431235 -0.576734 17 1 0 -1.346474 -0.414704 -1.672850 18 1 0 -1.629876 -1.444747 -0.257701 19 1 0 -2.164581 0.240098 -0.245768 20 1 0 0.162005 1.055860 -0.314346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513635 0.000000 3 C 2.484612 1.342622 0.000000 4 C 2.862344 2.438900 1.465430 0.000000 5 C 2.541421 2.852871 2.445279 1.343700 0.000000 6 C 1.603000 2.568369 2.892581 2.497493 1.516008 7 C 2.640310 3.298112 3.602996 3.334891 2.498041 8 H 2.940081 3.807799 4.402432 4.321722 3.463109 9 H 3.583619 4.219138 4.274136 3.673651 2.694483 10 H 2.875493 3.013920 3.199928 3.204761 2.796634 11 H 2.181178 3.458293 3.862318 3.328027 2.148507 12 H 3.513043 3.940609 3.439731 2.114535 1.088788 13 H 3.931930 3.393857 2.202190 1.087989 2.115748 14 H 3.485062 2.118228 1.087918 2.203627 3.398048 15 H 2.244932 1.088975 2.118124 3.438525 3.938728 16 C 1.532910 2.539903 3.773057 4.333671 3.916657 17 H 2.185588 3.492243 4.628672 4.935957 4.253123 18 H 2.190780 2.817724 3.986747 4.627589 4.257138 19 H 2.172646 2.800865 4.129658 4.922020 4.709976 20 H 1.104322 2.118359 2.899374 3.109482 2.793012 6 7 8 9 10 6 C 0.000000 7 C 1.542030 0.000000 8 H 2.197761 1.095610 0.000000 9 H 2.179001 1.096316 1.769187 0.000000 10 H 2.186566 1.095460 1.777872 1.770587 0.000000 11 H 1.098097 2.154375 2.475605 2.525997 3.072549 12 H 2.240604 3.000892 3.953154 2.794980 3.451109 13 H 3.492650 4.240044 5.280779 4.390721 4.059927 14 H 3.959308 4.516010 5.314135 5.146855 3.934227 15 H 3.527967 4.069641 4.395604 5.065713 3.658048 16 C 2.616688 3.073515 2.801975 4.111100 3.335233 17 H 2.824077 3.273988 2.786899 4.168681 3.828263 18 H 2.944469 2.836330 2.397226 3.899360 2.875911 19 H 3.564475 4.128848 3.871037 5.183058 4.266774 20 H 2.161006 3.513949 3.820001 4.323645 3.884683 11 12 13 14 15 11 H 0.000000 12 H 2.479108 0.000000 13 H 4.229217 2.448041 0.000000 14 H 4.946378 4.299567 2.511617 0.000000 15 H 4.366224 5.027171 4.304381 2.459334 0.000000 16 C 2.890314 4.806579 5.416242 4.644718 2.705700 17 H 2.677271 4.971197 6.007684 5.580380 3.774403 18 H 3.394325 5.147395 5.701856 4.761191 2.847763 19 H 3.828868 5.653850 5.967918 4.859459 2.597436 20 H 2.346354 3.638799 4.067726 3.866519 2.787863 16 17 18 19 20 16 C 0.000000 17 H 1.096365 0.000000 18 H 1.095553 1.773120 0.000000 19 H 1.096737 1.770488 1.767698 0.000000 20 H 2.146112 2.506711 3.076862 2.466409 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): 2.8478012 2.0675926 1.4430149 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 367.7548959857 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-13362/557159/Gau-28195.chk" B after Tr= 0.000332 0.002181 0.003356 Rot= 1.000000 -0.000063 -0.000090 0.000111 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) = -312.044738374 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.015011319 -0.010843944 -0.007968253 2 6 -0.000597454 0.000592539 -0.001013596 3 6 0.000471764 0.000247775 0.000274568 4 6 -0.000048831 -0.000058148 0.000303762 5 6 0.000424100 -0.000617305 -0.000889778 6 6 -0.015048042 0.009949179 0.008555008 7 6 0.000182228 0.000501018 -0.000391648 8 1 -0.000073968 0.000029252 0.000068677 9 1 -0.000050525 -0.000205339 -0.000022520 10 1 0.000113261 0.000046429 -0.000056889 11 1 0.000331198 -0.000276098 0.000192467 12 1 0.000239885 0.000049473 0.000064062 13 1 0.000052826 0.000043328 -0.000170148 14 1 -0.000096888 -0.000144472 -0.000036990 15 1 -0.000059084 -0.000164063 0.000040878 16 6 0.000055073 0.000628416 0.000425900 17 1 0.000031425 0.000068691 0.000077383 18 1 0.000127325 0.000006634 -0.000001004 19 1 -0.000294834 -0.000092299 -0.000044487 20 1 -0.000770778 0.000238934 0.000592610 ------------------------------------------------------------------- Cartesian Forces: Max 0.015048042 RMS 0.003676934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018213801 RMS 0.002103393 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= -1.61D-04 DEPred=-2.15D-04 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 8.4090D-02 2.6883D-01 Trust test= 7.49D-01 RLast= 8.96D-02 DXMaxT set to 8.41D-02 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00315 0.01001 0.01204 0.01701 Eigenvalues --- 0.01934 0.02002 0.02339 0.02491 0.03190 Eigenvalues --- 0.06391 0.06835 0.06843 0.07031 0.07089 Eigenvalues --- 0.08170 0.10965 0.12171 0.13867 0.15930 Eigenvalues --- 0.15979 0.15990 0.15996 0.15999 0.16000 Eigenvalues --- 0.16007 0.16151 0.16246 0.21891 0.22141 Eigenvalues --- 0.22720 0.24414 0.27678 0.28829 0.29666 Eigenvalues --- 0.30775 0.33217 0.33747 0.33947 0.34073 Eigenvalues --- 0.34104 0.34173 0.34206 0.34310 0.34809 Eigenvalues --- 0.34961 0.35062 0.35068 0.36736 0.49372 Eigenvalues --- 0.56031 0.76007 1.393551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.03576602D-04 EMin= 2.44425189D-03 Quartic linear search produced a step of -0.19247. Iteration 1 RMS(Cart)= 0.01705507 RMS(Int)= 0.00016431 Iteration 2 RMS(Cart)= 0.00020907 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000869 Iteration 1 RMS(Cart)= 0.00000105 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 2.86036 0.00025 0.00067 -0.00176 -0.00110 2.85926 R2 3.02923 -0.01821 -0.00000 0.00000 -0.00000 3.02923 R3 2.89678 -0.00028 0.00070 -0.00222 -0.00152 2.89526 R4 2.08687 -0.00007 0.00039 -0.00139 -0.00100 2.08586 R5 2.53719 0.00118 0.00045 0.00140 0.00185 2.53904 R6 2.05786 0.00006 -0.00008 0.00007 -0.00000 2.05786 R7 2.76926 -0.00025 0.00054 -0.00112 -0.00058 2.76868 R8 2.05587 -0.00005 -0.00005 -0.00013 -0.00017 2.05569 R9 2.53922 -0.00086 0.00034 -0.00142 -0.00108 2.53814 R10 2.05600 -0.00003 -0.00004 -0.00007 -0.00012 2.05589 R11 2.86484 -0.00070 0.00061 -0.00365 -0.00304 2.86180 R12 2.05751 0.00018 -0.00007 0.00029 0.00022 2.05774 R13 2.91401 -0.00040 0.00093 -0.00271 -0.00178 2.91223 R14 2.07510 -0.00023 0.00024 -0.00129 -0.00105 2.07405 R15 2.07040 0.00001 -0.00000 -0.00020 -0.00020 2.07020 R16 2.07174 0.00006 -0.00010 0.00014 0.00004 2.07178 R17 2.07012 -0.00009 -0.00003 -0.00019 -0.00022 2.06990 R18 2.07183 -0.00008 0.00002 -0.00045 -0.00043 2.07140 R19 2.07029 -0.00004 -0.00003 -0.00043 -0.00046 2.06983 R20 2.07253 0.00015 -0.00007 0.00040 0.00033 2.07286 A1 1.97152 -0.00058 -0.00181 -0.00143 -0.00323 1.96829 A2 1.86732 -0.00034 -0.00304 -0.00327 -0.00630 1.86102 A3 1.88192 -0.00007 -0.00252 -0.00253 -0.00504 1.87688 A4 2.10789 0.00085 -0.00005 0.00681 0.00675 2.11465 A5 2.06468 -0.00042 0.00009 -0.00339 -0.00330 2.06138 A6 2.10862 -0.00042 -0.00000 -0.00330 -0.00330 2.10532 A7 2.10340 -0.00050 0.00045 0.00348 0.00390 2.10730 A8 2.11029 0.00016 -0.00041 -0.00267 -0.00308 2.10721 A9 2.06946 0.00034 -0.00003 -0.00076 -0.00078 2.06868 A10 2.11127 -0.00248 0.00018 -0.00332 -0.00315 2.10812 A11 2.06711 0.00140 0.00014 0.00293 0.00307 2.07018 A12 2.10438 0.00108 -0.00031 0.00029 -0.00002 2.10436 A13 2.12200 -0.00294 -0.00066 -0.00644 -0.00710 2.11490 A14 2.10122 0.00128 0.00033 0.00254 0.00287 2.10409 A15 2.05494 0.00168 0.00042 0.00403 0.00445 2.05940 A16 1.91190 0.00051 -0.00167 0.00395 0.00231 1.91421 A17 1.91132 -0.00022 -0.00224 0.00152 -0.00068 1.91065 A18 1.88842 -0.00034 -0.00267 0.00087 -0.00176 1.88665 A19 1.95036 -0.00007 -0.00004 -0.00012 -0.00016 1.95020 A20 1.92360 0.00033 0.00019 0.00101 0.00120 1.92481 A21 1.93492 -0.00011 0.00005 -0.00023 -0.00018 1.93474 A22 1.87858 -0.00007 -0.00006 0.00053 0.00046 1.87904 A23 1.89314 0.00002 -0.00014 -0.00038 -0.00052 1.89262 A24 1.88093 -0.00011 0.00000 -0.00085 -0.00085 1.88008 A25 1.94382 -0.00012 -0.00023 -0.00018 -0.00042 1.94341 A26 1.95196 -0.00022 -0.00001 -0.00160 -0.00161 1.95035 A27 1.92548 0.00045 0.00031 0.00156 0.00187 1.92735 A28 1.88468 0.00008 -0.00011 0.00021 0.00009 1.88477 A29 1.87912 -0.00011 0.00004 0.00001 0.00004 1.87916 A30 1.87582 -0.00009 0.00000 0.00004 0.00005 1.87587 D1 2.81192 0.00003 0.00428 -0.00923 -0.00496 2.80696 D2 -0.39695 0.00023 0.00478 -0.00728 -0.00249 -0.39944 D3 -1.40314 -0.00061 -0.00170 -0.01529 -0.01699 -1.42014 D4 1.67118 -0.00040 -0.00119 -0.01334 -0.01453 1.65664 D5 3.13561 -0.00038 -0.00287 -0.01704 -0.01991 3.11570 D6 -1.03690 -0.00052 -0.00318 -0.01801 -0.02120 -1.05810 D7 1.04993 -0.00047 -0.00298 -0.01796 -0.02093 1.02899 D8 1.07601 0.00042 0.00346 -0.01050 -0.00704 1.06897 D9 -3.09650 0.00028 0.00315 -0.01148 -0.00833 -3.10484 D10 -1.00967 0.00033 0.00336 -0.01143 -0.00807 -1.01774 D11 -0.05656 -0.00025 -0.00025 -0.00563 -0.00587 -0.06244 D12 3.07548 0.00020 0.00035 0.00162 0.00198 3.07745 D13 -3.12918 -0.00046 -0.00078 -0.00764 -0.00841 -3.13759 D14 0.00286 -0.00002 -0.00017 -0.00039 -0.00056 0.00230 D15 -0.24771 0.00038 0.00065 0.00023 0.00089 -0.24683 D16 2.92499 0.00042 0.00027 0.00402 0.00430 2.92929 D17 2.90321 -0.00006 0.00006 -0.00685 -0.00678 2.89643 D18 -0.20727 -0.00002 -0.00032 -0.00305 -0.00337 -0.21064 D19 -0.04964 0.00042 0.00026 0.00689 0.00715 -0.04249 D20 -3.08129 0.00015 -0.00071 0.00514 0.00443 -3.07686 D21 3.06018 0.00039 0.00066 0.00306 0.00372 3.06390 D22 0.02853 0.00012 -0.00031 0.00131 0.00100 0.02953 D23 -1.63579 -0.00028 -0.00063 -0.00434 -0.00497 -1.64076 D24 2.57894 -0.00005 0.00485 -0.00866 -0.00380 2.57514 D25 1.39866 -0.00004 0.00031 -0.00270 -0.00239 1.39627 D26 -0.66980 0.00020 0.00579 -0.00702 -0.00122 -0.67102 D27 -3.02772 -0.00005 -0.00049 -0.01601 -0.01649 -3.04421 D28 -0.93972 0.00003 -0.00047 -0.01475 -0.01520 -0.95493 D29 1.14129 0.00004 -0.00031 -0.01530 -0.01560 1.12569 D30 -0.94510 -0.00022 -0.00563 -0.01139 -0.01702 -0.96212 D31 1.14289 -0.00013 -0.00560 -0.01012 -0.01573 1.12716 D32 -3.05928 -0.00013 -0.00545 -0.01067 -0.01613 -3.07541 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.047405 0.001800 NO RMS Displacement 0.017068 0.001200 NO Predicted change in Energy=-6.187169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019590 0.018837 -0.002521 2 6 0 -0.000460 0.015471 1.510410 3 6 0 1.157972 0.008022 2.191028 4 6 0 2.439901 -0.075646 1.486579 5 6 0 2.490856 -0.427040 0.191236 6 6 0 1.235917 -0.800762 -0.569591 7 6 0 1.041569 -2.329062 -0.531161 8 1 0 0.197766 -2.646545 -1.153522 9 1 0 1.939288 -2.835843 -0.904294 10 1 0 0.865499 -2.674076 0.493406 11 1 0 1.340053 -0.496610 -1.618992 12 1 0 3.448731 -0.546507 -0.312670 13 1 0 3.353896 0.121126 2.042890 14 1 0 1.164918 0.065573 3.277308 15 1 0 -0.952086 0.081459 2.035689 16 6 0 -1.363652 -0.436930 -0.579682 17 1 0 -1.360375 -0.400702 -1.675216 18 1 0 -1.609812 -1.460040 -0.275787 19 1 0 -2.172425 0.215013 -0.227442 20 1 0 0.140537 1.064359 -0.318112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513056 0.000000 3 C 2.489664 1.343600 0.000000 4 C 2.876707 2.442178 1.465125 0.000000 5 C 2.557086 2.853541 2.442341 1.343126 0.000000 6 C 1.603000 2.553678 2.877712 2.490624 1.514397 7 C 2.630237 3.278822 3.589684 3.332340 2.497995 8 H 2.911410 3.771228 4.376613 4.313563 3.463068 9 H 3.577652 4.209918 4.275400 3.685862 2.703100 10 H 2.877691 3.002973 3.187650 3.196400 2.789671 11 H 2.174234 3.442726 3.847605 3.321362 2.146186 12 H 3.527756 3.941619 3.438544 2.115832 1.088907 13 H 3.946463 3.397999 2.203819 1.087928 2.115170 14 H 3.487481 2.117202 1.087826 2.202779 3.394793 15 H 2.242269 1.088974 2.117042 3.439735 3.938836 16 C 1.532103 2.536029 3.772719 4.343613 3.930859 17 H 2.184405 3.488665 4.632167 4.954261 4.279757 18 H 2.188734 2.820930 3.987608 4.628462 4.254490 19 H 2.173424 2.788795 4.121091 4.929087 4.725856 20 H 1.103791 2.112709 2.906339 3.137450 2.829789 6 7 8 9 10 6 C 0.000000 7 C 1.541087 0.000000 8 H 2.196735 1.095505 0.000000 9 H 2.179062 1.096337 1.769420 0.000000 10 H 2.185516 1.095342 1.777357 1.769960 0.000000 11 H 1.097540 2.151824 2.478648 2.518310 3.070633 12 H 2.242142 3.003277 3.960551 2.805263 3.442296 13 H 3.487230 4.239813 5.276192 4.408024 4.050453 14 H 3.943883 4.500437 5.284243 5.148171 3.917326 15 H 3.514706 4.046479 4.351463 5.051158 3.643518 16 C 2.624926 3.060655 2.765812 4.095067 3.335485 17 H 2.850120 3.285844 2.782764 4.172770 3.850411 18 H 2.935838 2.801828 2.333571 3.857974 2.862291 19 H 3.572906 4.110270 3.829353 5.164497 4.253873 20 H 2.177562 3.517465 3.804207 4.334823 3.893588 11 12 13 14 15 11 H 0.000000 12 H 2.481027 0.000000 13 H 4.224517 2.450182 0.000000 14 H 4.931580 4.298650 2.513662 0.000000 15 H 4.352558 5.027556 4.306170 2.454297 0.000000 16 C 2.897197 4.821031 5.426285 4.639240 2.697829 17 H 2.702715 5.000530 6.026688 5.578711 3.764305 18 H 3.381434 5.140503 5.702170 4.759318 2.855126 19 H 3.844518 5.673145 5.975235 4.841845 2.574651 20 H 2.359609 3.679547 4.097522 3.869622 2.774941 16 17 18 19 20 16 C 0.000000 17 H 1.096138 0.000000 18 H 1.095308 1.772799 0.000000 19 H 1.096912 1.770474 1.767674 0.000000 20 H 2.141232 2.498174 3.072150 2.465645 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): 2.8688101 2.0609456 1.4436579 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 367.9201711530 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-13362/557159/Gau-28195.chk" B after Tr= 0.005687 0.001832 -0.004695 Rot= 1.000000 0.000607 0.000407 0.000391 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) = -312.044664671 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.016510753 -0.009874261 -0.003546403 2 6 -0.000938777 0.000892687 0.000785480 3 6 -0.000486414 0.000076059 0.000061854 4 6 0.000326224 0.000089989 0.000393850 5 6 -0.000755075 0.000217195 -0.000039170 6 6 -0.017240394 0.009965491 0.003661020 7 6 0.000805684 -0.000322043 -0.000353559 8 1 0.000231692 -0.000052559 -0.000067851 9 1 -0.000024990 -0.000156240 0.000002291 10 1 -0.000027550 0.000015863 0.000046301 11 1 0.001040569 -0.000590028 -0.000530099 12 1 -0.000183626 0.000065362 -0.000118920 13 1 -0.000067948 0.000054005 0.000107112 14 1 -0.000067369 -0.000024105 0.000036969 15 1 -0.000064361 0.000044336 0.000375115 16 6 0.000410438 -0.000436605 -0.000186379 17 1 -0.000031250 -0.000050086 -0.000152360 18 1 -0.000289824 0.000067379 0.000030144 19 1 0.000168022 0.000080411 -0.000024361 20 1 0.000684195 -0.000062849 -0.000481033 ------------------------------------------------------------------- Cartesian Forces: Max 0.017240394 RMS 0.003651964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017833363 RMS 0.002604312 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.37D-05 DEPred=-6.19D-05 R=-1.19D+00 Trust test=-1.19D+00 RLast= 6.46D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00318 0.00912 0.01209 0.01597 Eigenvalues --- 0.01931 0.02001 0.02324 0.02358 0.03351 Eigenvalues --- 0.06236 0.06841 0.06848 0.07021 0.07057 Eigenvalues --- 0.09781 0.11305 0.13556 0.14622 0.15864 Eigenvalues --- 0.15952 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16035 0.16150 0.16328 0.21891 0.22199 Eigenvalues --- 0.23418 0.27601 0.28782 0.29628 0.30333 Eigenvalues --- 0.32887 0.33414 0.33811 0.33946 0.34068 Eigenvalues --- 0.34102 0.34173 0.34207 0.34783 0.34945 Eigenvalues --- 0.35055 0.35063 0.35555 0.38237 0.51074 Eigenvalues --- 0.55800 1.34613 1.419401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.99609912D-05 EMin= 2.38074128D-03 Quartic linear search produced a step of -0.68633. Iteration 1 RMS(Cart)= 0.01945865 RMS(Int)= 0.00009768 Iteration 2 RMS(Cart)= 0.00015317 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001140 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85926 -0.00200 0.00075 -0.00227 -0.00152 2.85774 R2 3.02923 -0.01783 0.00000 0.00000 0.00000 3.02923 R3 2.89526 0.00000 0.00105 -0.00121 -0.00016 2.89509 R4 2.08586 0.00018 0.00069 -0.00019 0.00050 2.08637 R5 2.53904 -0.00372 -0.00127 0.00035 -0.00093 2.53811 R6 2.05786 0.00024 0.00000 0.00045 0.00046 2.05832 R7 2.76868 -0.00015 0.00040 0.00086 0.00125 2.76993 R8 2.05569 0.00003 0.00012 -0.00005 0.00007 2.05576 R9 2.53814 0.00349 0.00074 0.00093 0.00167 2.53981 R10 2.05589 0.00001 0.00008 -0.00005 0.00003 2.05592 R11 2.86180 0.00288 0.00209 -0.00050 0.00159 2.86339 R12 2.05774 -0.00011 -0.00015 0.00045 0.00030 2.05803 R13 2.91223 0.00038 0.00122 -0.00141 -0.00019 2.91204 R14 2.07405 0.00044 0.00072 -0.00031 0.00041 2.07446 R15 2.07020 -0.00012 0.00014 -0.00008 0.00006 2.07026 R16 2.07178 0.00005 -0.00003 0.00030 0.00027 2.07205 R17 2.06990 0.00004 0.00015 -0.00017 -0.00002 2.06988 R18 2.07140 0.00015 0.00030 -0.00005 0.00025 2.07165 R19 2.06983 0.00001 0.00032 -0.00003 0.00029 2.07012 R20 2.07286 -0.00008 -0.00023 0.00039 0.00016 2.07303 A1 1.96829 0.00070 0.00222 -0.00312 -0.00089 1.96740 A2 1.86102 0.00025 0.00432 -0.00694 -0.00260 1.85842 A3 1.87688 -0.00007 0.00346 -0.00508 -0.00160 1.87529 A4 2.11465 -0.00732 -0.00463 -0.00093 -0.00558 2.10906 A5 2.06138 0.00403 0.00227 0.00133 0.00360 2.06497 A6 2.10532 0.00331 0.00226 0.00017 0.00243 2.10775 A7 2.10730 -0.00482 -0.00268 0.00073 -0.00196 2.10534 A8 2.10721 0.00234 0.00212 -0.00079 0.00134 2.10855 A9 2.06868 0.00247 0.00054 0.00006 0.00062 2.06929 A10 2.10812 0.00230 0.00216 0.00232 0.00446 2.11258 A11 2.07018 -0.00130 -0.00211 -0.00067 -0.00277 2.06741 A12 2.10436 -0.00098 0.00001 -0.00155 -0.00153 2.10283 A13 2.11490 0.00614 0.00487 0.00191 0.00677 2.12167 A14 2.10409 -0.00288 -0.00197 -0.00131 -0.00328 2.10081 A15 2.05940 -0.00322 -0.00306 0.00010 -0.00296 2.05644 A16 1.91421 -0.00161 -0.00159 -0.00227 -0.00389 1.91032 A17 1.91065 -0.00006 0.00046 -0.00726 -0.00684 1.90380 A18 1.88665 -0.00018 0.00121 -0.00727 -0.00611 1.88054 A19 1.95020 0.00008 0.00011 -0.00027 -0.00016 1.95004 A20 1.92481 0.00019 -0.00083 0.00244 0.00161 1.92642 A21 1.93474 -0.00007 0.00012 -0.00108 -0.00095 1.93379 A22 1.87904 -0.00018 -0.00032 -0.00050 -0.00082 1.87822 A23 1.89262 0.00003 0.00036 0.00001 0.00036 1.89299 A24 1.88008 -0.00005 0.00058 -0.00063 -0.00004 1.88004 A25 1.94341 0.00006 0.00029 -0.00058 -0.00029 1.94312 A26 1.95035 0.00039 0.00110 -0.00059 0.00052 1.95087 A27 1.92735 -0.00032 -0.00129 0.00217 0.00089 1.92824 A28 1.88477 -0.00010 -0.00006 -0.00001 -0.00008 1.88469 A29 1.87916 0.00003 -0.00003 -0.00044 -0.00047 1.87870 A30 1.87587 -0.00008 -0.00003 -0.00060 -0.00064 1.87524 D1 2.80696 -0.00029 0.00340 -0.00927 -0.00586 2.80110 D2 -0.39944 0.00043 0.00171 0.00086 0.00258 -0.39686 D3 -1.42014 0.00018 0.01166 -0.02160 -0.00994 -1.43008 D4 1.65664 0.00090 0.00997 -0.01147 -0.00150 1.65514 D5 3.11570 0.00033 0.01367 -0.01274 0.00093 3.11663 D6 -1.05810 0.00052 0.01455 -0.01356 0.00098 -1.05712 D7 1.02899 0.00046 0.01437 -0.01325 0.00111 1.03011 D8 1.06897 -0.00034 0.00483 0.00079 0.00563 1.07459 D9 -3.10484 -0.00015 0.00572 -0.00004 0.00568 -3.09915 D10 -1.01774 -0.00021 0.00554 0.00027 0.00581 -1.01193 D11 -0.06244 0.00167 0.00403 0.00241 0.00644 -0.05600 D12 3.07745 0.00138 -0.00136 0.00854 0.00719 3.08464 D13 -3.13759 0.00092 0.00577 -0.00802 -0.00225 -3.13984 D14 0.00230 0.00063 0.00038 -0.00188 -0.00149 0.00080 D15 -0.24683 0.00113 -0.00061 0.00506 0.00445 -0.24238 D16 2.92929 0.00032 -0.00295 0.00183 -0.00112 2.92817 D17 2.89643 0.00141 0.00466 -0.00095 0.00371 2.90014 D18 -0.21064 0.00061 0.00231 -0.00418 -0.00186 -0.21250 D19 -0.04249 -0.00015 -0.00491 0.00278 -0.00212 -0.04461 D20 -3.07686 -0.00049 -0.00304 -0.00501 -0.00805 -3.08491 D21 3.06390 0.00067 -0.00255 0.00609 0.00354 3.06744 D22 0.02953 0.00033 -0.00069 -0.00170 -0.00239 0.02715 D23 -1.64076 -0.00079 0.00341 -0.02615 -0.02272 -1.66349 D24 2.57514 0.00043 0.00261 -0.01160 -0.00900 2.56613 D25 1.39627 -0.00046 0.00164 -0.01864 -0.01698 1.37929 D26 -0.67102 0.00077 0.00084 -0.00409 -0.00326 -0.67428 D27 -3.04421 0.00066 0.01132 -0.01251 -0.00120 -3.04541 D28 -0.95493 0.00061 0.01043 -0.01169 -0.00127 -0.95619 D29 1.12569 0.00061 0.01071 -0.01159 -0.00089 1.12480 D30 -0.96212 -0.00045 0.01168 -0.02690 -0.01521 -0.97733 D31 1.12716 -0.00051 0.01080 -0.02608 -0.01527 1.11189 D32 -3.07541 -0.00050 0.01107 -0.02597 -0.01489 -3.09030 Item Value Threshold Converged? Maximum Force 0.006937 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.056110 0.001800 NO RMS Displacement 0.019418 0.001200 NO Predicted change in Energy=-4.942675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018196 0.015839 0.007434 2 6 0 -0.006000 0.034369 1.519524 3 6 0 1.152541 0.023003 2.198934 4 6 0 2.432222 -0.078232 1.491337 5 6 0 2.481973 -0.436401 0.196886 6 6 0 1.229986 -0.805973 -0.572459 7 6 0 1.049162 -2.336200 -0.553900 8 1 0 0.208444 -2.652896 -1.180875 9 1 0 1.950844 -2.831800 -0.932877 10 1 0 0.875413 -2.694956 0.466327 11 1 0 1.347076 -0.495536 -1.618875 12 1 0 3.441233 -0.559412 -0.303863 13 1 0 3.347847 0.117019 2.045534 14 1 0 1.162431 0.089482 3.284720 15 1 0 -0.958117 0.111151 2.042940 16 6 0 -1.362762 -0.440343 -0.567996 17 1 0 -1.354580 -0.421182 -1.664066 18 1 0 -1.617230 -1.457082 -0.249366 19 1 0 -2.169420 0.221788 -0.229926 20 1 0 0.145635 1.057458 -0.319878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.484623 1.343111 0.000000 4 C 2.866245 2.440983 1.465785 0.000000 5 C 2.547794 2.856747 2.446760 1.344010 0.000000 6 C 1.603000 2.571036 2.893756 2.496845 1.515238 7 C 2.643187 3.321453 3.626930 3.345783 2.495168 8 H 2.930118 3.815695 4.413034 4.326060 3.461215 9 H 3.587527 4.249521 4.312242 3.700091 2.701184 10 H 2.890939 3.055377 3.235125 3.212716 2.784726 11 H 2.184115 3.458492 3.857771 3.320407 2.142073 12 H 3.520720 3.944709 3.441121 2.114800 1.089065 13 H 3.936284 3.395851 2.202666 1.087946 2.115067 14 H 3.484237 2.117590 1.087864 2.203797 3.398891 15 H 2.244064 1.089215 2.118251 3.440136 3.942328 16 C 1.532018 2.534540 3.767936 4.332883 3.920082 17 H 2.184222 3.487325 4.626633 4.941057 4.264096 18 H 2.189145 2.819479 3.982017 4.618369 4.247870 19 H 2.174057 2.788563 4.119989 4.922181 4.717079 20 H 1.104057 2.110237 2.903166 3.130298 2.820839 6 7 8 9 10 6 C 0.000000 7 C 1.540986 0.000000 8 H 2.196552 1.095537 0.000000 9 H 2.180255 1.096482 1.769030 0.000000 10 H 2.184732 1.095334 1.777608 1.770041 0.000000 11 H 1.097756 2.147317 2.478412 2.508636 3.067243 12 H 2.241105 2.990234 3.950031 2.789384 3.425955 13 H 3.491581 4.249622 5.285640 4.417927 4.063745 14 H 3.960333 4.542220 5.326562 5.190723 3.972256 15 H 3.531180 4.094176 4.403840 5.096911 3.704293 16 C 2.618405 3.067874 2.782031 4.102704 3.341037 17 H 2.831899 3.267681 2.767140 4.155905 3.831644 18 H 2.938532 2.824047 2.372924 3.884352 2.873643 19 H 3.567854 4.124019 3.849980 5.176400 4.273544 20 H 2.170711 3.519665 3.809460 4.331382 3.902730 11 12 13 14 15 11 H 0.000000 12 H 2.473627 0.000000 13 H 4.219740 2.446619 0.000000 14 H 4.941821 4.300224 2.512445 0.000000 15 H 4.369312 5.031046 4.305969 2.457481 0.000000 16 C 2.906995 4.812724 5.415812 4.636888 2.699050 17 H 2.703057 4.986891 6.013619 5.575537 3.765961 18 H 3.404004 5.137785 5.691779 4.754802 2.854549 19 H 3.848309 5.665260 5.968997 4.844737 2.577871 20 H 2.354283 3.670898 4.090692 3.868330 2.774288 16 17 18 19 20 16 C 0.000000 17 H 1.096269 0.000000 18 H 1.095462 1.772978 0.000000 19 H 1.096999 1.770348 1.767454 0.000000 20 H 2.140147 2.498772 3.071738 2.462908 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): 2.8394818 2.0736758 1.4355754 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 367.6048593866 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= 1.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001983 0.002335 -0.001017 Rot= 1.000000 0.000659 0.000376 0.000417 Ang= 0.10 deg. B after Tr= -0.003684 0.000516 0.003656 Rot= 1.000000 0.000053 -0.000024 0.000031 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.044751449 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.014093612 -0.009394991 -0.007178212 2 6 0.000531108 -0.000844177 0.000330967 3 6 -0.000021513 -0.000250225 0.000081647 4 6 0.000048409 0.000083795 -0.000107846 5 6 0.000031681 0.000437184 0.000349794 6 6 -0.013799144 0.009915515 0.006847370 7 6 -0.000543253 -0.000068052 0.000417269 8 1 0.000019252 -0.000079151 -0.000019273 9 1 0.000016573 0.000182902 0.000058772 10 1 -0.000097580 -0.000202630 0.000058626 11 1 -0.000397601 0.000366242 -0.000148985 12 1 -0.000089568 -0.000097728 0.000036283 13 1 0.000023991 -0.000054406 0.000011749 14 1 0.000030132 0.000147865 -0.000004632 15 1 0.000084032 0.000123180 -0.000110908 16 6 -0.000325291 -0.000154072 -0.000203775 17 1 -0.000060278 -0.000044464 -0.000033704 18 1 -0.000077578 -0.000025254 -0.000012541 19 1 0.000108705 -0.000002110 -0.000014295 20 1 0.000424311 -0.000039423 -0.000358308 ------------------------------------------------------------------- Cartesian Forces: Max 0.014093612 RMS 0.003359130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018735903 RMS 0.002127322 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 Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.31D-05 DEPred=-4.94D-05 R= 2.65D-01 Trust test= 2.65D-01 RLast= 9.00D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00323 0.01077 0.01209 0.01809 Eigenvalues --- 0.01936 0.02001 0.02348 0.03004 0.03395 Eigenvalues --- 0.06804 0.06852 0.06920 0.07016 0.07118 Eigenvalues --- 0.09734 0.11374 0.13504 0.14708 0.15872 Eigenvalues --- 0.15971 0.15985 0.15999 0.16000 0.16030 Eigenvalues --- 0.16119 0.16258 0.16371 0.21930 0.22495 Eigenvalues --- 0.23465 0.27812 0.28997 0.29644 0.30680 Eigenvalues --- 0.33000 0.33420 0.33869 0.33971 0.34082 Eigenvalues --- 0.34108 0.34174 0.34247 0.34822 0.34948 Eigenvalues --- 0.35053 0.35063 0.35655 0.38228 0.51126 Eigenvalues --- 0.55720 1.33844 1.521711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.02740538D-05 EMin= 2.47421536D-03 Quartic linear search produced a step of -0.42351. Iteration 1 RMS(Cart)= 0.01028600 RMS(Int)= 0.00003051 Iteration 2 RMS(Cart)= 0.00005539 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 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 2.85774 0.00102 0.00111 0.00026 0.00136 2.85911 R2 3.02923 -0.01874 0.00000 0.00000 -0.00000 3.02923 R3 2.89509 0.00048 0.00071 0.00025 0.00096 2.89606 R4 2.08637 0.00013 0.00021 0.00011 0.00032 2.08669 R5 2.53811 0.00023 -0.00039 0.00049 0.00010 2.53821 R6 2.05832 -0.00012 -0.00019 -0.00005 -0.00024 2.05807 R7 2.76993 -0.00058 -0.00028 0.00001 -0.00027 2.76966 R8 2.05576 0.00000 0.00004 -0.00005 -0.00000 2.05576 R9 2.53981 -0.00103 -0.00025 -0.00004 -0.00028 2.53953 R10 2.05592 0.00002 0.00003 -0.00002 0.00001 2.05593 R11 2.86339 -0.00017 0.00062 -0.00020 0.00042 2.86380 R12 2.05803 -0.00008 -0.00022 -0.00003 -0.00025 2.05779 R13 2.91204 0.00025 0.00084 0.00019 0.00103 2.91307 R14 2.07446 0.00020 0.00027 0.00008 0.00035 2.07481 R15 2.07026 0.00002 0.00006 -0.00002 0.00004 2.07030 R16 2.07205 -0.00009 -0.00013 -0.00006 -0.00019 2.07186 R17 2.06988 0.00014 0.00010 0.00007 0.00017 2.07005 R18 2.07165 0.00003 0.00008 -0.00003 0.00005 2.07170 R19 2.07012 0.00004 0.00007 -0.00003 0.00004 2.07017 R20 2.07303 -0.00009 -0.00021 -0.00003 -0.00024 2.07279 A1 1.96740 -0.00001 0.00174 -0.00007 0.00168 1.96908 A2 1.85842 0.00029 0.00377 -0.00032 0.00346 1.86188 A3 1.87529 0.00001 0.00281 -0.00041 0.00242 1.87771 A4 2.10906 0.00056 -0.00049 0.00115 0.00066 2.10972 A5 2.06497 -0.00032 -0.00012 -0.00054 -0.00066 2.06431 A6 2.10775 -0.00024 0.00037 -0.00069 -0.00032 2.10743 A7 2.10534 -0.00087 -0.00082 0.00041 -0.00041 2.10493 A8 2.10855 0.00046 0.00074 -0.00053 0.00021 2.10876 A9 2.06929 0.00041 0.00007 0.00012 0.00020 2.06949 A10 2.11258 -0.00208 -0.00055 -0.00078 -0.00133 2.11125 A11 2.06741 0.00104 -0.00013 0.00081 0.00068 2.06809 A12 2.10283 0.00104 0.00066 -0.00005 0.00061 2.10344 A13 2.12167 -0.00171 0.00014 -0.00121 -0.00107 2.12060 A14 2.10081 0.00087 0.00017 0.00047 0.00064 2.10145 A15 2.05644 0.00085 -0.00063 0.00066 0.00003 2.05647 A16 1.91032 0.00037 0.00067 0.00068 0.00135 1.91167 A17 1.90380 0.00001 0.00319 0.00027 0.00347 1.90727 A18 1.88054 0.00033 0.00334 0.00032 0.00367 1.88421 A19 1.95004 0.00011 0.00014 0.00012 0.00026 1.95029 A20 1.92642 -0.00031 -0.00119 0.00001 -0.00118 1.92524 A21 1.93379 0.00029 0.00048 0.00053 0.00101 1.93480 A22 1.87822 0.00005 0.00015 -0.00008 0.00007 1.87829 A23 1.89299 -0.00014 0.00007 -0.00029 -0.00022 1.89276 A24 1.88004 -0.00000 0.00038 -0.00032 0.00005 1.88009 A25 1.94312 0.00011 0.00030 0.00013 0.00043 1.94355 A26 1.95087 0.00011 0.00046 0.00006 0.00052 1.95139 A27 1.92824 -0.00014 -0.00117 0.00011 -0.00106 1.92718 A28 1.88469 -0.00008 -0.00001 -0.00010 -0.00011 1.88459 A29 1.87870 -0.00001 0.00018 -0.00010 0.00008 1.87878 A30 1.87524 -0.00000 0.00025 -0.00012 0.00013 1.87537 D1 2.80110 0.00009 0.00458 0.00194 0.00652 2.80762 D2 -0.39686 0.00015 -0.00004 0.00046 0.00043 -0.39644 D3 -1.43008 0.00028 0.01141 0.00120 0.01260 -1.41748 D4 1.65514 0.00033 0.00679 -0.00028 0.00650 1.66165 D5 3.11663 0.00017 0.00804 -0.00046 0.00757 3.12420 D6 -1.05712 0.00022 0.00856 -0.00046 0.00810 -1.04902 D7 1.03011 0.00020 0.00839 -0.00049 0.00790 1.03800 D8 1.07459 -0.00018 0.00060 0.00023 0.00083 1.07543 D9 -3.09915 -0.00013 0.00112 0.00023 0.00136 -3.09780 D10 -1.01193 -0.00015 0.00095 0.00020 0.00116 -1.01077 D11 -0.05600 0.00037 -0.00024 -0.00152 -0.00176 -0.05776 D12 3.08464 0.00043 -0.00388 -0.00129 -0.00517 3.07948 D13 -3.13984 0.00032 0.00451 -0.00002 0.00450 -3.13534 D14 0.00080 0.00038 0.00087 0.00022 0.00109 0.00189 D15 -0.24238 0.00063 -0.00226 -0.00027 -0.00253 -0.24491 D16 2.92817 0.00058 -0.00135 0.00051 -0.00083 2.92733 D17 2.90014 0.00057 0.00130 -0.00050 0.00080 2.90094 D18 -0.21250 0.00053 0.00221 0.00028 0.00250 -0.21000 D19 -0.04461 0.00051 -0.00213 0.00071 -0.00142 -0.04604 D20 -3.08491 0.00036 0.00153 0.00162 0.00315 -3.08176 D21 3.06744 0.00056 -0.00308 -0.00008 -0.00316 3.06429 D22 0.02715 0.00041 0.00059 0.00083 0.00142 0.02857 D23 -1.66349 0.00042 0.01173 0.00307 0.01480 -1.64869 D24 2.56613 -0.00020 0.00542 0.00213 0.00756 2.57369 D25 1.37929 0.00057 0.00821 0.00217 0.01038 1.38966 D26 -0.67428 -0.00005 0.00190 0.00123 0.00313 -0.67114 D27 -3.04541 -0.00010 0.00749 0.00076 0.00826 -3.03716 D28 -0.95619 -0.00017 0.00697 0.00074 0.00772 -0.94847 D29 1.12480 -0.00019 0.00698 0.00068 0.00767 1.13247 D30 -0.97733 0.00031 0.01365 0.00165 0.01530 -0.96203 D31 1.11189 0.00024 0.01313 0.00164 0.01476 1.12666 D32 -3.09030 0.00021 0.01314 0.00158 0.01471 -3.07559 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.040002 0.001800 NO RMS Displacement 0.010290 0.001200 NO Predicted change in Energy=-2.024564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018778 0.015680 0.006222 2 6 0 -0.004357 0.022491 1.519112 3 6 0 1.154879 0.013389 2.197472 4 6 0 2.434057 -0.076195 1.487700 5 6 0 2.482566 -0.428843 0.191843 6 6 0 1.230047 -0.805020 -0.573860 7 6 0 1.047534 -2.335406 -0.543436 8 1 0 0.211467 -2.657044 -1.174136 9 1 0 1.951941 -2.833875 -0.911709 10 1 0 0.865982 -2.686272 0.478271 11 1 0 1.340158 -0.498027 -1.622244 12 1 0 3.440841 -0.546651 -0.311751 13 1 0 3.349646 0.121348 2.041156 14 1 0 1.165720 0.076270 3.283462 15 1 0 -0.955968 0.094819 2.043815 16 6 0 -1.363714 -0.435872 -0.573334 17 1 0 -1.353317 -0.415092 -1.669382 18 1 0 -1.622577 -1.452194 -0.256843 19 1 0 -2.168371 0.228749 -0.235791 20 1 0 0.150748 1.057843 -0.317009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512974 0.000000 3 C 2.485770 1.343161 0.000000 4 C 2.866987 2.440612 1.465639 0.000000 5 C 2.547308 2.854843 2.445582 1.343860 0.000000 6 C 1.603000 2.566917 2.890628 2.496168 1.515458 7 C 2.639461 3.304582 3.611225 3.339460 2.496985 8 H 2.930822 3.805270 4.403293 4.322737 3.462466 9 H 3.584173 4.230227 4.290598 3.687057 2.698808 10 H 2.882044 3.029561 3.213610 3.207850 2.791302 11 H 2.182316 3.456411 3.858252 3.323599 2.144946 12 H 3.519415 3.942762 3.440272 2.114939 1.088934 13 H 3.936801 3.395826 2.202974 1.087953 2.115301 14 H 3.485256 2.117759 1.087863 2.203789 3.398136 15 H 2.244186 1.089086 2.117998 3.439590 3.940499 16 C 1.532527 2.536982 3.771274 4.335930 3.921659 17 H 2.184997 3.489652 4.628953 4.942289 4.263607 18 H 2.189984 2.819104 3.985707 4.625265 4.254499 19 H 2.173642 2.793776 4.124456 4.923998 4.716621 20 H 1.104229 2.113612 2.902031 3.123543 2.811857 6 7 8 9 10 6 C 0.000000 7 C 1.541531 0.000000 8 H 2.197233 1.095556 0.000000 9 H 2.179799 1.096379 1.769008 0.000000 10 H 2.186008 1.095424 1.777552 1.770067 0.000000 11 H 1.097943 2.150678 2.477115 2.517007 3.070085 12 H 2.241219 2.996872 3.953015 2.794309 3.439769 13 H 3.491299 4.244464 5.282588 4.405262 4.061271 14 H 3.957240 4.524964 5.315241 5.165902 3.948491 15 H 3.527123 4.076013 4.392136 5.076249 3.674901 16 C 2.619898 3.069730 2.788506 4.105908 3.337921 17 H 2.833017 3.274057 2.778519 4.165250 3.833531 18 H 2.942244 2.826958 2.378404 3.887810 2.873372 19 H 3.568224 4.124511 3.856414 5.178176 4.267849 20 H 2.168207 3.517050 3.812971 4.329369 3.893896 11 12 13 14 15 11 H 0.000000 12 H 2.476414 0.000000 13 H 4.223999 2.447593 0.000000 14 H 4.942287 4.299972 2.512944 0.000000 15 H 4.366194 5.029125 4.305696 2.457362 0.000000 16 C 2.900862 4.812945 5.418654 4.640604 2.701362 17 H 2.695164 4.984418 6.014460 5.578320 3.769049 18 H 3.398904 5.144047 5.699108 4.758631 2.851428 19 H 3.841905 5.663063 5.970305 4.850212 2.585433 20 H 2.353522 3.660484 4.083004 3.867435 2.779519 16 17 18 19 20 16 C 0.000000 17 H 1.096295 0.000000 18 H 1.095485 1.772949 0.000000 19 H 1.096873 1.770319 1.767458 0.000000 20 H 2.142541 2.502132 3.073856 2.464205 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): 2.8474724 2.0685002 1.4395391 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 367.6862785434 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= 1.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000149 -0.001101 -0.000161 Rot= 1.000000 -0.000286 -0.000165 -0.000200 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) = -312.044771724 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.014889717 -0.009815817 -0.006871871 2 6 -0.000015022 0.000011488 -0.000039512 3 6 0.000006255 -0.000010380 0.000015018 4 6 0.000008874 0.000010212 0.000023186 5 6 -0.000044521 0.000008646 -0.000013056 6 6 -0.014879714 0.009752842 0.006903065 7 6 -0.000005047 0.000072754 -0.000004320 8 1 -0.000005785 -0.000001411 0.000000119 9 1 0.000003380 -0.000011173 0.000000124 10 1 0.000003095 -0.000015132 0.000007331 11 1 0.000014812 0.000000144 -0.000016644 12 1 0.000002734 -0.000003608 0.000005271 13 1 0.000003514 -0.000000335 -0.000010527 14 1 -0.000013036 -0.000001443 -0.000003792 15 1 0.000001398 -0.000003523 0.000015813 16 6 0.000032665 0.000012619 0.000007107 17 1 -0.000001681 0.000002649 -0.000005074 18 1 -0.000005140 -0.000009084 -0.000002599 19 1 -0.000006593 -0.000001513 -0.000001676 20 1 0.000010094 0.000002064 -0.000007962 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889717 RMS 0.003486800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018576461 RMS 0.002081373 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 3 2 4 5 DE= -2.03D-05 DEPred=-2.02D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 8.4090D-02 1.2845D-01 Trust test= 1.00D+00 RLast= 4.28D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00324 0.01075 0.01209 0.01809 Eigenvalues --- 0.01939 0.02001 0.02348 0.02974 0.03364 Eigenvalues --- 0.06794 0.06849 0.06914 0.07021 0.07116 Eigenvalues --- 0.09765 0.11403 0.13526 0.14691 0.15865 Eigenvalues --- 0.15970 0.15983 0.15999 0.16000 0.16030 Eigenvalues --- 0.16120 0.16275 0.16383 0.21922 0.22440 Eigenvalues --- 0.23443 0.27857 0.29015 0.29644 0.30721 Eigenvalues --- 0.33027 0.33421 0.33849 0.33974 0.34083 Eigenvalues --- 0.34110 0.34174 0.34241 0.34820 0.34943 Eigenvalues --- 0.35050 0.35062 0.35591 0.38197 0.51183 Eigenvalues --- 0.55732 1.36607 1.528871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.39936965D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95633 0.04367 Iteration 1 RMS(Cart)= 0.00062792 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000042 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 2.85911 0.00015 -0.00006 -0.00002 -0.00008 2.85903 R2 3.02923 -0.01858 0.00000 0.00000 0.00000 3.02923 R3 2.89606 -0.00002 -0.00004 -0.00001 -0.00005 2.89600 R4 2.08669 0.00001 -0.00001 0.00004 0.00002 2.08672 R5 2.53821 -0.00029 -0.00000 0.00000 -0.00000 2.53821 R6 2.05807 0.00001 0.00001 0.00001 0.00002 2.05809 R7 2.76966 -0.00047 0.00001 -0.00001 0.00000 2.76966 R8 2.05576 -0.00000 0.00000 -0.00001 -0.00001 2.05575 R9 2.53953 -0.00025 0.00001 0.00001 0.00002 2.53955 R10 2.05593 -0.00000 -0.00000 -0.00001 -0.00001 2.05593 R11 2.86380 0.00018 -0.00002 -0.00004 -0.00006 2.86374 R12 2.05779 0.00000 0.00001 -0.00000 0.00001 2.05779 R13 2.91307 -0.00004 -0.00004 -0.00010 -0.00014 2.91293 R14 2.07481 0.00002 -0.00002 0.00006 0.00005 2.07486 R15 2.07030 0.00000 -0.00000 0.00002 0.00001 2.07031 R16 2.07186 0.00001 0.00001 0.00002 0.00003 2.07188 R17 2.07005 0.00001 -0.00001 0.00004 0.00004 2.07009 R18 2.07170 0.00000 -0.00000 0.00001 0.00001 2.07171 R19 2.07017 0.00001 -0.00000 0.00003 0.00003 2.07020 R20 2.07279 0.00000 0.00001 0.00000 0.00001 2.07280 A1 1.96908 0.00001 -0.00007 0.00012 0.00004 1.96913 A2 1.86188 -0.00000 -0.00015 0.00018 0.00003 1.86192 A3 1.87771 -0.00000 -0.00011 0.00012 0.00001 1.87772 A4 2.10972 -0.00086 -0.00003 -0.00002 -0.00005 2.10968 A5 2.06431 0.00045 0.00003 0.00009 0.00012 2.06443 A6 2.10743 0.00041 0.00001 -0.00008 -0.00007 2.10736 A7 2.10493 -0.00153 0.00002 -0.00011 -0.00009 2.10485 A8 2.10876 0.00076 -0.00001 -0.00001 -0.00002 2.10874 A9 2.06949 0.00078 -0.00001 0.00012 0.00011 2.06960 A10 2.11125 -0.00150 0.00006 -0.00011 -0.00005 2.11120 A11 2.06809 0.00075 -0.00003 0.00013 0.00010 2.06819 A12 2.10344 0.00075 -0.00003 -0.00003 -0.00006 2.10338 A13 2.12060 -0.00077 0.00005 0.00006 0.00010 2.12070 A14 2.10145 0.00038 -0.00003 -0.00006 -0.00009 2.10137 A15 2.05647 0.00041 -0.00000 -0.00003 -0.00003 2.05644 A16 1.91167 0.00003 -0.00006 0.00017 0.00011 1.91179 A17 1.90727 -0.00001 -0.00015 0.00019 0.00004 1.90731 A18 1.88421 -0.00000 -0.00016 0.00023 0.00007 1.88428 A19 1.95029 -0.00000 -0.00001 -0.00001 -0.00002 1.95028 A20 1.92524 0.00001 0.00005 0.00004 0.00009 1.92533 A21 1.93480 0.00001 -0.00004 0.00011 0.00007 1.93487 A22 1.87829 -0.00000 -0.00000 -0.00002 -0.00002 1.87827 A23 1.89276 -0.00001 0.00001 -0.00005 -0.00004 1.89272 A24 1.88009 -0.00001 -0.00000 -0.00009 -0.00009 1.88000 A25 1.94355 0.00000 -0.00002 0.00001 -0.00000 1.94354 A26 1.95139 0.00001 -0.00002 0.00006 0.00004 1.95143 A27 1.92718 0.00001 0.00005 0.00001 0.00006 1.92724 A28 1.88459 -0.00000 0.00000 -0.00003 -0.00002 1.88456 A29 1.87878 -0.00000 -0.00000 -0.00003 -0.00004 1.87874 A30 1.87537 -0.00001 -0.00001 -0.00003 -0.00004 1.87533 D1 2.80762 -0.00009 -0.00028 0.00069 0.00040 2.80802 D2 -0.39644 0.00008 -0.00002 0.00043 0.00041 -0.39603 D3 -1.41748 -0.00008 -0.00055 0.00101 0.00046 -1.41702 D4 1.66165 0.00009 -0.00028 0.00075 0.00046 1.66211 D5 3.12420 0.00000 -0.00033 -0.00021 -0.00054 3.12366 D6 -1.04902 0.00000 -0.00035 -0.00019 -0.00054 -1.04956 D7 1.03800 0.00000 -0.00034 -0.00018 -0.00052 1.03748 D8 1.07543 -0.00001 -0.00004 -0.00057 -0.00061 1.07482 D9 -3.09780 -0.00001 -0.00006 -0.00055 -0.00061 -3.09841 D10 -1.01077 -0.00000 -0.00005 -0.00055 -0.00060 -1.01136 D11 -0.05776 0.00021 0.00008 0.00001 0.00008 -0.05768 D12 3.07948 0.00033 0.00023 -0.00026 -0.00004 3.07944 D13 -3.13534 0.00003 -0.00020 0.00027 0.00007 -3.13527 D14 0.00189 0.00016 -0.00005 -0.00000 -0.00005 0.00184 D15 -0.24491 0.00043 0.00011 -0.00033 -0.00022 -0.24513 D16 2.92733 0.00032 0.00004 -0.00021 -0.00017 2.92716 D17 2.90094 0.00031 -0.00003 -0.00007 -0.00010 2.90084 D18 -0.21000 0.00019 -0.00011 0.00005 -0.00006 -0.21005 D19 -0.04604 0.00020 0.00006 -0.00005 0.00001 -0.04602 D20 -3.08176 0.00005 -0.00014 0.00031 0.00017 -3.08158 D21 3.06429 0.00032 0.00014 -0.00017 -0.00003 3.06425 D22 0.02857 0.00017 -0.00006 0.00019 0.00013 0.02870 D23 -1.64869 -0.00006 -0.00065 0.00107 0.00042 -1.64827 D24 2.57369 -0.00007 -0.00033 0.00057 0.00024 2.57393 D25 1.38966 0.00009 -0.00045 0.00071 0.00026 1.38992 D26 -0.67114 0.00008 -0.00014 0.00021 0.00008 -0.67107 D27 -3.03716 -0.00000 -0.00036 -0.00107 -0.00143 -3.03858 D28 -0.94847 -0.00000 -0.00034 -0.00107 -0.00141 -0.94988 D29 1.13247 -0.00000 -0.00033 -0.00108 -0.00141 1.13106 D30 -0.96203 -0.00000 -0.00067 -0.00060 -0.00127 -0.96330 D31 1.12666 -0.00000 -0.00064 -0.00061 -0.00125 1.12540 D32 -3.07559 -0.00000 -0.00064 -0.00061 -0.00126 -3.07684 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002736 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-4.232708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018698 0.015555 0.006219 2 6 0 -0.004424 0.022194 1.519070 3 6 0 1.154779 0.013200 2.197486 4 6 0 2.433952 -0.075995 1.487651 5 6 0 2.482443 -0.428638 0.191779 6 6 0 1.230074 -0.805186 -0.573921 7 6 0 1.047568 -2.335488 -0.543097 8 1 0 0.210666 -2.657154 -1.172688 9 1 0 1.951460 -2.834118 -0.912454 10 1 0 0.867305 -2.686313 0.478873 11 1 0 1.340162 -0.498380 -1.622388 12 1 0 3.440758 -0.546303 -0.311781 13 1 0 3.349567 0.121766 2.040981 14 1 0 1.165532 0.075992 3.283476 15 1 0 -0.956044 0.094297 2.043805 16 6 0 -1.363637 -0.435596 -0.573568 17 1 0 -1.353257 -0.414161 -1.669611 18 1 0 -1.622565 -1.452112 -0.257699 19 1 0 -2.168308 0.228832 -0.235653 20 1 0 0.151168 1.057705 -0.316920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512933 0.000000 3 C 2.485700 1.343161 0.000000 4 C 2.866795 2.440554 1.465642 0.000000 5 C 2.547047 2.854725 2.445562 1.343872 0.000000 6 C 1.603000 2.566935 2.890696 2.496221 1.515426 7 C 2.639331 3.304221 3.610903 3.339357 2.496996 8 H 2.930154 3.804041 4.402297 4.322359 3.462518 9 H 3.584148 4.230402 4.291113 3.687892 2.699558 10 H 2.882445 3.029510 3.213043 3.207144 2.790733 11 H 2.182427 3.456539 3.858435 3.323722 2.144965 12 H 3.519182 3.942649 3.440228 2.114900 1.088937 13 H 3.936591 3.395815 2.203038 1.087950 2.115276 14 H 3.485178 2.117739 1.087856 2.203855 3.398160 15 H 2.244232 1.089095 2.117963 3.439532 3.940387 16 C 1.532498 2.536960 3.771283 4.335852 3.921497 17 H 2.184974 3.489619 4.628965 4.942227 4.263517 18 H 2.189997 2.819373 3.986065 4.625502 4.254483 19 H 2.173664 2.793591 4.124266 4.923769 4.716403 20 H 1.104242 2.113611 2.901803 3.122956 2.811198 6 7 8 9 10 6 C 0.000000 7 C 1.541455 0.000000 8 H 2.197158 1.095563 0.000000 9 H 2.179809 1.096393 1.769011 0.000000 10 H 2.186005 1.095443 1.777548 1.770037 0.000000 11 H 1.097967 2.150685 2.477559 2.516618 3.070170 12 H 2.241173 2.997006 3.953523 2.795159 3.439104 13 H 3.491304 4.244379 5.282306 4.406215 4.060433 14 H 3.957291 4.524578 5.314062 5.166455 3.947793 15 H 3.527134 4.075583 4.390618 5.076284 3.674970 16 C 2.619911 3.069923 2.787956 4.105803 3.339230 17 H 2.833202 3.274827 2.779174 4.165408 3.835303 18 H 2.942119 2.826909 2.376988 3.887454 2.874934 19 H 3.568280 4.124575 3.855706 5.178051 4.268907 20 H 2.168052 3.516880 3.812618 4.329203 3.894073 11 12 13 14 15 11 H 0.000000 12 H 2.476387 0.000000 13 H 4.224046 2.447473 0.000000 14 H 4.942459 4.299974 2.513144 0.000000 15 H 4.366326 5.029018 4.305699 2.457276 0.000000 16 C 2.900774 4.812795 5.418561 4.640604 2.701400 17 H 2.695149 4.984349 6.014338 5.578317 3.769054 18 H 3.398490 5.143992 5.699396 4.759045 2.851763 19 H 3.842035 5.662884 5.970048 4.849961 2.585269 20 H 2.353583 3.659818 4.082332 3.867240 2.779766 16 17 18 19 20 16 C 0.000000 17 H 1.096302 0.000000 18 H 1.095501 1.772954 0.000000 19 H 1.096881 1.770307 1.767454 0.000000 20 H 2.142533 2.501891 3.073893 2.464469 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): 2.8475245 2.0684930 1.4396729 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 367.6914463688 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= 1.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000020 -0.000044 -0.000056 Rot= 1.000000 0.000002 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) = -312.044771750 A.U. after 6 cycles NFock= 6 Conv=0.75D-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 0.014882055 -0.009793508 -0.006915936 2 6 -0.000013104 0.000005926 -0.000014450 3 6 0.000012957 0.000002043 0.000008463 4 6 -0.000003190 0.000000068 0.000014487 5 6 0.000006463 -0.000009367 -0.000018197 6 6 -0.014903278 0.009779833 0.006934159 7 6 0.000004176 0.000020698 -0.000003084 8 1 0.000004540 -0.000001878 -0.000003933 9 1 0.000001583 -0.000002214 0.000001280 10 1 -0.000004392 -0.000001930 -0.000002658 11 1 0.000003177 -0.000000281 0.000001130 12 1 0.000003978 0.000002703 0.000004565 13 1 0.000000566 -0.000000031 -0.000004882 14 1 -0.000005481 -0.000002948 -0.000000566 15 1 0.000002117 -0.000004883 0.000002969 16 6 0.000012875 0.000000991 -0.000001031 17 1 0.000000598 -0.000000746 -0.000001743 18 1 -0.000003432 0.000001815 -0.000001660 19 1 0.000000097 -0.000000388 -0.000001165 20 1 -0.000002305 0.000004097 0.000002252 ------------------------------------------------------------------- Cartesian Forces: Max 0.014903278 RMS 0.003490597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018570276 RMS 0.002080622 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 3 2 4 5 6 DE= -2.59D-08 DEPred=-4.23D-08 R= 6.11D-01 Trust test= 6.11D-01 RLast= 3.76D-03 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00292 0.00459 0.01061 0.01201 0.01809 Eigenvalues --- 0.01938 0.02001 0.02341 0.03091 0.03501 Eigenvalues --- 0.06837 0.06873 0.06944 0.07028 0.07129 Eigenvalues --- 0.09763 0.11396 0.12609 0.14345 0.15079 Eigenvalues --- 0.15977 0.15996 0.15998 0.16028 0.16066 Eigenvalues --- 0.16119 0.16246 0.16383 0.21734 0.22176 Eigenvalues --- 0.23603 0.26749 0.28995 0.29652 0.30344 Eigenvalues --- 0.33031 0.33429 0.33750 0.33968 0.34085 Eigenvalues --- 0.34099 0.34173 0.34234 0.34817 0.34926 Eigenvalues --- 0.35011 0.35064 0.35437 0.38121 0.51065 Eigenvalues --- 0.55611 1.32463 1.526891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.81081872D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53769 0.46806 -0.00575 Iteration 1 RMS(Cart)= 0.00032402 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85903 0.00019 0.00004 -0.00007 -0.00002 2.85900 R2 3.02923 -0.01857 -0.00000 0.00000 0.00000 3.02923 R3 2.89600 -0.00001 0.00003 -0.00006 -0.00003 2.89597 R4 2.08672 0.00000 -0.00001 0.00002 0.00001 2.08672 R5 2.53821 -0.00025 0.00000 0.00002 0.00003 2.53823 R6 2.05809 -0.00000 -0.00001 0.00001 -0.00000 2.05809 R7 2.76966 -0.00048 -0.00000 0.00001 0.00001 2.76967 R8 2.05575 -0.00000 0.00001 -0.00001 -0.00001 2.05574 R9 2.53955 -0.00027 -0.00001 0.00002 0.00001 2.53956 R10 2.05593 -0.00000 0.00000 -0.00001 -0.00001 2.05592 R11 2.86374 0.00018 0.00003 -0.00005 -0.00002 2.86372 R12 2.05779 0.00000 -0.00000 0.00001 0.00000 2.05780 R13 2.91293 -0.00001 0.00007 -0.00013 -0.00006 2.91287 R14 2.07486 -0.00000 -0.00002 0.00002 0.00001 2.07486 R15 2.07031 -0.00000 -0.00001 0.00001 0.00000 2.07032 R16 2.07188 0.00000 -0.00001 0.00002 0.00001 2.07189 R17 2.07009 -0.00000 -0.00002 0.00002 0.00001 2.07009 R18 2.07171 0.00000 -0.00001 0.00001 0.00000 2.07171 R19 2.07020 -0.00000 -0.00001 0.00002 0.00000 2.07020 R20 2.07280 -0.00000 -0.00001 0.00001 0.00000 2.07281 A1 1.96913 0.00001 -0.00001 0.00005 0.00004 1.96917 A2 1.86192 -0.00000 0.00000 -0.00001 -0.00001 1.86191 A3 1.87772 -0.00000 0.00001 -0.00002 -0.00001 1.87771 A4 2.10968 -0.00081 0.00003 -0.00001 0.00002 2.10969 A5 2.06443 0.00042 -0.00006 0.00009 0.00003 2.06447 A6 2.10736 0.00040 0.00003 -0.00007 -0.00004 2.10732 A7 2.10485 -0.00151 0.00004 -0.00003 0.00001 2.10486 A8 2.10874 0.00075 0.00001 -0.00005 -0.00004 2.10869 A9 2.06960 0.00076 -0.00005 0.00008 0.00003 2.06963 A10 2.11120 -0.00152 0.00001 -0.00002 -0.00000 2.11119 A11 2.06819 0.00076 -0.00004 0.00010 0.00006 2.06825 A12 2.10338 0.00076 0.00003 -0.00008 -0.00005 2.10333 A13 2.12070 -0.00084 -0.00005 0.00005 -0.00000 2.12070 A14 2.10137 0.00041 0.00004 -0.00007 -0.00002 2.10134 A15 2.05644 0.00044 0.00001 0.00002 0.00003 2.05647 A16 1.91179 0.00000 -0.00004 0.00007 0.00002 1.91181 A17 1.90731 -0.00001 0.00000 -0.00006 -0.00006 1.90725 A18 1.88428 -0.00000 -0.00001 -0.00002 -0.00004 1.88425 A19 1.95028 0.00000 0.00001 -0.00001 0.00000 1.95028 A20 1.92533 0.00000 -0.00005 0.00008 0.00003 1.92536 A21 1.93487 0.00000 -0.00003 0.00006 0.00003 1.93490 A22 1.87827 -0.00000 0.00001 -0.00003 -0.00002 1.87824 A23 1.89272 -0.00000 0.00002 -0.00004 -0.00002 1.89270 A24 1.88000 -0.00000 0.00004 -0.00006 -0.00002 1.87998 A25 1.94354 0.00000 0.00000 0.00000 0.00001 1.94355 A26 1.95143 0.00000 -0.00001 0.00004 0.00002 1.95145 A27 1.92724 -0.00000 -0.00003 0.00004 0.00000 1.92724 A28 1.88456 -0.00000 0.00001 -0.00002 -0.00001 1.88456 A29 1.87874 -0.00000 0.00002 -0.00002 -0.00001 1.87873 A30 1.87533 -0.00000 0.00002 -0.00004 -0.00002 1.87531 D1 2.80802 -0.00008 -0.00015 0.00001 -0.00013 2.80789 D2 -0.39603 0.00008 -0.00019 0.00018 -0.00001 -0.39603 D3 -1.41702 -0.00008 -0.00014 0.00002 -0.00012 -1.41714 D4 1.66211 0.00008 -0.00018 0.00018 0.00001 1.66212 D5 3.12366 0.00000 0.00029 -0.00016 0.00013 3.12379 D6 -1.04956 0.00000 0.00030 -0.00016 0.00014 -1.04942 D7 1.03748 0.00000 0.00029 -0.00016 0.00013 1.03761 D8 1.07482 0.00000 0.00029 -0.00017 0.00012 1.07494 D9 -3.09841 0.00000 0.00029 -0.00016 0.00013 -3.09828 D10 -1.01136 0.00000 0.00028 -0.00016 0.00012 -1.01124 D11 -0.05768 0.00019 -0.00005 0.00005 0.00000 -0.05768 D12 3.07944 0.00031 -0.00001 0.00008 0.00007 3.07951 D13 -3.13527 0.00002 -0.00001 -0.00013 -0.00013 -3.13541 D14 0.00184 0.00015 0.00003 -0.00010 -0.00007 0.00178 D15 -0.24513 0.00041 0.00009 -0.00008 0.00001 -0.24512 D16 2.92716 0.00030 0.00008 -0.00009 -0.00001 2.92715 D17 2.90084 0.00029 0.00005 -0.00011 -0.00006 2.90078 D18 -0.21005 0.00018 0.00004 -0.00012 -0.00008 -0.21013 D19 -0.04602 0.00018 -0.00001 0.00009 0.00007 -0.04595 D20 -3.08158 0.00003 -0.00006 0.00005 -0.00001 -3.08159 D21 3.06425 0.00030 -0.00000 0.00010 0.00010 3.06435 D22 0.02870 0.00015 -0.00005 0.00007 0.00001 0.02871 D23 -1.64827 -0.00008 -0.00011 -0.00007 -0.00018 -1.64844 D24 2.57393 -0.00007 -0.00007 -0.00005 -0.00011 2.57382 D25 1.38992 0.00007 -0.00006 -0.00004 -0.00010 1.38982 D26 -0.67107 0.00008 -0.00002 -0.00001 -0.00003 -0.67110 D27 -3.03858 0.00001 0.00071 0.00012 0.00083 -3.03775 D28 -0.94988 0.00001 0.00069 0.00013 0.00082 -0.94905 D29 1.13106 0.00001 0.00070 0.00014 0.00084 1.13190 D30 -0.96330 0.00000 0.00068 0.00007 0.00075 -0.96255 D31 1.12540 -0.00000 0.00066 0.00008 0.00074 1.12615 D32 -3.07684 0.00000 0.00067 0.00009 0.00075 -3.07609 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.300926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.603 -DE/DX = -0.0186 ! ! R3 R(1,16) 1.5325 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1042 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = -0.0003 ! ! R6 R(2,15) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4656 -DE/DX = -0.0005 ! ! R8 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = -0.0003 ! ! R10 R(4,13) 1.0879 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5154 -DE/DX = 0.0002 ! ! R12 R(5,12) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5415 -DE/DX = 0.0 ! ! R14 R(6,11) 1.098 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0956 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0963 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.8226 -DE/DX = 0.0 ! ! A2 A(2,1,20) 106.68 -DE/DX = 0.0 ! ! A3 A(16,1,20) 107.5854 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8756 -DE/DX = -0.0008 ! ! A5 A(1,2,15) 118.2832 -DE/DX = 0.0004 ! ! A6 A(3,2,15) 120.7429 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 120.5988 -DE/DX = -0.0015 ! ! A8 A(2,3,14) 120.8217 -DE/DX = 0.0008 ! ! A9 A(4,3,14) 118.5791 -DE/DX = 0.0008 ! ! A10 A(3,4,5) 120.9627 -DE/DX = -0.0015 ! ! A11 A(3,4,13) 118.4986 -DE/DX = 0.0008 ! ! A12 A(5,4,13) 120.515 -DE/DX = 0.0008 ! ! A13 A(4,5,6) 121.5072 -DE/DX = -0.0008 ! ! A14 A(4,5,12) 120.3995 -DE/DX = 0.0004 ! ! A15 A(6,5,12) 117.8254 -DE/DX = 0.0004 ! ! A16 A(5,6,7) 109.5374 -DE/DX = 0.0 ! ! A17 A(5,6,11) 109.2809 -DE/DX = 0.0 ! ! A18 A(7,6,11) 107.9614 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7426 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.3133 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.8597 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6167 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4449 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.7162 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.3567 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.8087 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4226 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.9776 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.6438 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.4487 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 160.8878 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -22.6908 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -81.1894 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 95.232 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 178.9727 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.1356 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.4432 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 61.5826 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -177.5258 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -57.9469 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.3047 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 176.4388 -DE/DX = 0.0003 ! ! D13 D(15,2,3,4) -179.6379 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) 0.1056 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -14.0448 -DE/DX = 0.0004 ! ! D16 D(2,3,4,13) 167.714 -DE/DX = 0.0003 ! ! D17 D(14,3,4,5) 166.206 -DE/DX = 0.0003 ! ! D18 D(14,3,4,13) -12.0352 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) -2.637 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -176.5616 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 175.5688 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 1.6442 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -94.4387 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 147.4754 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 79.6366 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -38.4493 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) -174.098 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -54.4239 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 64.805 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -55.1931 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 64.481 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -176.2901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02448107 RMS(Int)= 0.00175874 Iteration 2 RMS(Cart)= 0.00009106 RMS(Int)= 0.00175760 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00175760 Iteration 1 RMS(Cart)= 0.00069103 RMS(Int)= 0.00004963 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00005031 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039695 0.022075 0.007200 2 6 0 -0.012647 0.031166 1.519341 3 6 0 1.150018 0.017998 2.193220 4 6 0 2.432319 -0.079254 1.487410 5 6 0 2.494133 -0.437410 0.192828 6 6 0 1.253543 -0.816964 -0.589422 7 6 0 1.070872 -2.347152 -0.555639 8 1 0 0.243838 -2.671398 -1.196840 9 1 0 1.980431 -2.846981 -0.909133 10 1 0 0.874928 -2.694200 0.464737 11 1 0 1.378950 -0.514034 -1.637298 12 1 0 3.458664 -0.557913 -0.298037 13 1 0 3.344647 0.117922 2.046345 14 1 0 1.161509 0.084176 3.278997 15 1 0 -0.960530 0.109246 2.049952 16 6 0 -1.391620 -0.423450 -0.560525 17 1 0 -1.390293 -0.404007 -1.656655 18 1 0 -1.652931 -1.438110 -0.240672 19 1 0 -2.190164 0.245540 -0.217117 20 1 0 0.132531 1.062846 -0.319134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512410 0.000000 3 C 2.488798 1.343904 0.000000 4 C 2.883079 2.447667 1.466943 0.000000 5 C 2.581835 2.874570 2.452674 1.344634 0.000000 6 C 1.653000 2.601815 2.907056 2.499392 1.514939 7 C 2.676450 3.337057 3.627178 3.342297 2.496595 8 H 2.963934 3.840219 4.421145 4.325952 3.462038 9 H 3.626577 4.260701 4.303752 3.688893 2.698932 10 H 2.902418 3.054113 3.227902 3.210805 2.790853 11 H 2.237039 3.492586 3.874060 3.326022 2.144497 12 H 3.559224 3.962307 3.444979 2.114313 1.088939 13 H 3.952350 3.399512 2.201806 1.087947 2.113597 14 H 3.485886 2.116092 1.087853 2.202601 3.401820 15 H 2.242403 1.089094 2.117372 3.444330 3.960106 16 C 1.532483 2.536550 3.773316 4.351439 3.958133 17 H 2.184965 3.489159 4.631717 4.960138 4.302379 18 H 2.190002 2.819033 3.987556 4.639184 4.288061 19 H 2.173654 2.793353 4.125326 4.937434 4.751539 20 H 1.104247 2.113157 2.904980 3.139589 2.844300 6 7 8 9 10 6 C 0.000000 7 C 1.541423 0.000000 8 H 2.197132 1.095564 0.000000 9 H 2.179805 1.096396 1.769000 0.000000 10 H 2.186005 1.095446 1.777536 1.770027 0.000000 11 H 1.097970 2.150633 2.477237 2.516872 3.070132 12 H 2.239324 2.994876 3.950920 2.792568 3.438202 13 H 3.491990 4.244639 5.283330 4.403019 4.063130 14 H 3.973058 4.541366 5.335582 5.177137 3.965043 15 H 3.567391 4.116987 4.441187 5.113189 3.706902 16 C 2.674429 3.124823 2.851823 4.167224 3.368191 17 H 2.880865 3.323459 2.832468 4.229502 3.857008 18 H 2.992497 2.888713 2.456214 3.953869 2.909543 19 H 3.623071 4.179833 3.923360 5.237980 4.301371 20 H 2.205314 3.544645 3.837622 4.364582 3.909093 11 12 13 14 15 11 H 0.000000 12 H 2.474016 0.000000 13 H 4.222862 2.442516 0.000000 14 H 4.957328 4.299346 2.507321 0.000000 15 H 4.411061 5.048507 4.305186 2.452392 0.000000 16 C 2.973836 4.859242 5.433330 4.638759 2.698925 17 H 2.771495 5.038046 6.033595 5.577695 3.766571 18 H 3.463637 5.187141 5.712046 4.756732 2.849682 19 H 3.915666 5.706255 5.981110 4.845881 2.582669 20 H 2.403678 3.700063 4.099519 3.868222 2.777896 16 17 18 19 20 16 C 0.000000 17 H 1.096303 0.000000 18 H 1.095502 1.772950 0.000000 19 H 1.096882 1.770304 1.767442 0.000000 20 H 2.142518 2.501922 3.073892 2.464409 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): 2.7910786 2.0617504 1.4198703 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 365.9675713712 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.001189 -0.000724 -0.002285 Rot= 1.000000 -0.000032 -0.000117 -0.000097 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) = -312.042068974 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.025032088 -0.014056593 -0.011395679 2 6 0.001913777 -0.000528265 -0.000797393 3 6 -0.000028939 -0.000069990 -0.000568811 4 6 -0.000453087 -0.000059983 -0.000418328 5 6 -0.001691725 0.000624247 0.001181512 6 6 -0.024803060 0.014136338 0.012370602 7 6 -0.000884682 0.000990649 0.000210721 8 1 -0.000300850 0.000095228 -0.000055860 9 1 0.000136959 -0.000065803 -0.000081653 10 1 0.000078654 0.000022522 -0.000024519 11 1 -0.001962842 0.001440461 0.000733999 12 1 0.000076189 -0.000115840 -0.000054694 13 1 0.000010728 0.000030354 0.000090074 14 1 0.000065832 -0.000029178 0.000058667 15 1 -0.000098822 -0.000018782 -0.000004806 16 6 0.002238758 -0.001621564 -0.001029473 17 1 -0.000108794 0.000004152 0.000059172 18 1 0.000037971 -0.000281670 -0.000052341 19 1 0.000192157 0.000147331 0.000215665 20 1 0.000549688 -0.000643613 -0.000436853 ------------------------------------------------------------------- Cartesian Forces: Max 0.025032088 RMS 0.005701359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036212710 RMS 0.004164608 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 --- 0.00292 0.00459 0.01061 0.01201 0.01809 Eigenvalues --- 0.01938 0.02001 0.02341 0.03090 0.03501 Eigenvalues --- 0.06836 0.06873 0.06944 0.07028 0.07129 Eigenvalues --- 0.09763 0.11397 0.12609 0.14344 0.15079 Eigenvalues --- 0.15977 0.15996 0.15998 0.16028 0.16066 Eigenvalues --- 0.16119 0.16246 0.16383 0.21730 0.22172 Eigenvalues --- 0.23603 0.26750 0.28995 0.29652 0.30347 Eigenvalues --- 0.33031 0.33429 0.33750 0.33968 0.34085 Eigenvalues --- 0.34099 0.34173 0.34234 0.34817 0.34926 Eigenvalues --- 0.35011 0.35064 0.35437 0.38120 0.51065 Eigenvalues --- 0.55603 1.32426 1.526811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.48348807D-04 EMin= 2.92088115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01962851 RMS(Int)= 0.00013032 Iteration 2 RMS(Cart)= 0.00017803 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85804 -0.00044 0.00000 -0.00474 -0.00474 2.85330 R2 3.12372 -0.03621 0.00000 0.00000 0.00000 3.12372 R3 2.89597 -0.00127 0.00000 -0.00433 -0.00433 2.89164 R4 2.08672 -0.00039 0.00000 -0.00189 -0.00189 2.08483 R5 2.53961 -0.00104 0.00000 -0.00115 -0.00115 2.53846 R6 2.05809 0.00008 0.00000 0.00063 0.00063 2.05872 R7 2.77212 -0.00162 0.00000 -0.00235 -0.00235 2.76977 R8 2.05574 0.00006 0.00000 0.00007 0.00007 2.05581 R9 2.54099 -0.00088 0.00000 -0.00129 -0.00129 2.53970 R10 2.05592 0.00006 0.00000 0.00009 0.00009 2.05601 R11 2.86282 -0.00009 0.00000 -0.00416 -0.00416 2.85866 R12 2.05780 0.00011 0.00000 0.00067 0.00067 2.05847 R13 2.91287 -0.00092 0.00000 -0.00607 -0.00607 2.90680 R14 2.07486 -0.00053 0.00000 -0.00115 -0.00115 2.07371 R15 2.07032 0.00023 0.00000 -0.00005 -0.00005 2.07026 R16 2.07189 0.00017 0.00000 0.00078 0.00078 2.07267 R17 2.07009 -0.00004 0.00000 0.00020 0.00020 2.07029 R18 2.07171 -0.00006 0.00000 -0.00019 -0.00019 2.07152 R19 2.07020 0.00024 0.00000 0.00010 0.00010 2.07030 R20 2.07281 0.00002 0.00000 0.00067 0.00067 2.07348 A1 1.96917 0.00308 0.00000 0.00685 0.00678 1.97595 A2 1.86191 -0.00061 0.00000 0.01005 0.00993 1.87184 A3 1.87771 0.00058 0.00000 0.00847 0.00835 1.88606 A4 2.11386 -0.00200 0.00000 0.00209 0.00208 2.11594 A5 2.06234 0.00085 0.00000 -0.00025 -0.00025 2.06208 A6 2.10525 0.00114 0.00000 -0.00165 -0.00165 2.10360 A7 2.11254 -0.00365 0.00000 -0.00079 -0.00079 2.11175 A8 2.10484 0.00189 0.00000 0.00025 0.00025 2.10509 A9 2.06579 0.00176 0.00000 0.00055 0.00055 2.06634 A10 2.11891 -0.00360 0.00000 -0.00095 -0.00095 2.11795 A11 2.06442 0.00176 0.00000 0.00079 0.00079 2.06521 A12 2.09943 0.00184 0.00000 0.00013 0.00013 2.09955 A13 2.12495 -0.00174 0.00000 0.00235 0.00235 2.12730 A14 2.09924 0.00099 0.00000 -0.00180 -0.00180 2.09744 A15 2.05427 0.00072 0.00000 -0.00059 -0.00059 2.05368 A16 1.91181 0.00224 0.00000 0.00821 0.00814 1.91995 A17 1.90725 0.00026 0.00000 0.00663 0.00651 1.91376 A18 1.88425 0.00022 0.00000 0.00895 0.00885 1.89309 A19 1.95028 -0.00022 0.00000 0.00016 0.00016 1.95044 A20 1.92536 0.00005 0.00000 0.00096 0.00096 1.92632 A21 1.93490 -0.00000 0.00000 0.00018 0.00018 1.93508 A22 1.87824 0.00013 0.00000 -0.00022 -0.00022 1.87803 A23 1.89270 0.00006 0.00000 0.00005 0.00005 1.89275 A24 1.87998 0.00000 0.00000 -0.00121 -0.00121 1.87877 A25 1.94355 0.00023 0.00000 0.00090 0.00090 1.94445 A26 1.95145 0.00002 0.00000 -0.00005 -0.00005 1.95140 A27 1.92724 -0.00049 0.00000 0.00005 0.00005 1.92729 A28 1.88456 -0.00008 0.00000 0.00036 0.00036 1.88492 A29 1.87873 0.00012 0.00000 -0.00062 -0.00062 1.87811 A30 1.87531 0.00021 0.00000 -0.00071 -0.00071 1.87460 D1 2.80828 -0.00215 0.00000 -0.02575 -0.02578 2.78250 D2 -0.39642 -0.00234 0.00000 -0.02248 -0.02251 -0.41893 D3 -1.41676 -0.00010 0.00000 -0.00516 -0.00513 -1.42189 D4 1.66173 -0.00028 0.00000 -0.00189 -0.00186 1.65987 D5 3.12379 0.00058 0.00000 0.00413 0.00415 3.12794 D6 -1.04942 0.00065 0.00000 0.00519 0.00521 -1.04422 D7 1.03761 0.00060 0.00000 0.00429 0.00431 1.04192 D8 1.07494 -0.00081 0.00000 -0.01756 -0.01758 1.05735 D9 -3.09828 -0.00074 0.00000 -0.01650 -0.01652 -3.11481 D10 -1.01124 -0.00079 0.00000 -0.01740 -0.01743 -1.02867 D11 -0.05861 -0.00167 0.00000 0.00021 0.00021 -0.05840 D12 3.07798 -0.00129 0.00000 0.00247 0.00247 3.08045 D13 -3.13554 -0.00147 0.00000 -0.00320 -0.00320 -3.13874 D14 0.00104 -0.00108 0.00000 -0.00094 -0.00094 0.00011 D15 -0.24715 -0.00097 0.00000 -0.00049 -0.00049 -0.24764 D16 2.92568 -0.00073 0.00000 0.00083 0.00083 2.92651 D17 2.89934 -0.00135 0.00000 -0.00270 -0.00270 2.89663 D18 -0.21101 -0.00111 0.00000 -0.00138 -0.00138 -0.21240 D19 -0.04684 -0.00083 0.00000 0.00287 0.00287 -0.04397 D20 -3.08175 -0.00053 0.00000 0.00333 0.00333 -3.07842 D21 3.06289 -0.00107 0.00000 0.00153 0.00153 3.06442 D22 0.02798 -0.00077 0.00000 0.00200 0.00200 0.02998 D23 -1.64809 0.00034 0.00000 -0.01025 -0.01023 -1.65832 D24 2.57418 -0.00139 0.00000 -0.02981 -0.02983 2.54435 D25 1.38946 0.00007 0.00000 -0.01078 -0.01076 1.37870 D26 -0.67146 -0.00167 0.00000 -0.03034 -0.03036 -0.70182 D27 -3.03775 -0.00098 0.00000 -0.00381 -0.00384 -3.04159 D28 -0.94905 -0.00093 0.00000 -0.00334 -0.00336 -0.95242 D29 1.13190 -0.00090 0.00000 -0.00411 -0.00414 1.12776 D30 -0.96255 0.00073 0.00000 0.01403 0.01406 -0.94849 D31 1.12615 0.00078 0.00000 0.01451 0.01454 1.14069 D32 -3.07609 0.00081 0.00000 0.01374 0.01376 -3.06233 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.061602 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy=-1.751176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037657 0.030760 0.012600 2 6 0 -0.008771 0.044548 1.522162 3 6 0 1.152688 0.027073 2.196805 4 6 0 2.433402 -0.079352 1.492018 5 6 0 2.492066 -0.442246 0.199322 6 6 0 1.252078 -0.814173 -0.583285 7 6 0 1.055787 -2.339693 -0.564459 8 1 0 0.223615 -2.649903 -1.205911 9 1 0 1.959498 -2.845392 -0.925799 10 1 0 0.860454 -2.695569 0.453103 11 1 0 1.363035 -0.490841 -1.626044 12 1 0 3.456738 -0.572442 -0.289577 13 1 0 3.347311 0.113549 2.049951 14 1 0 1.163756 0.094415 3.282550 15 1 0 -0.956237 0.126569 2.053607 16 6 0 -1.375456 -0.441511 -0.560759 17 1 0 -1.368520 -0.426928 -1.656842 18 1 0 -1.620332 -1.459181 -0.237306 19 1 0 -2.188729 0.214186 -0.225229 20 1 0 0.133776 1.066229 -0.327348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509901 0.000000 3 C 2.487506 1.343293 0.000000 4 C 2.882176 2.445499 1.465700 0.000000 5 C 2.580329 2.870724 2.450333 1.343949 0.000000 6 C 1.653000 2.600009 2.906282 2.498474 1.512736 7 C 2.673511 3.342435 3.638069 3.352024 2.499312 8 H 2.956178 3.841413 4.428075 4.332403 3.463278 9 H 3.625117 4.268296 4.318872 3.704241 2.706406 10 H 2.904052 3.067032 3.246333 3.224609 2.793569 11 H 2.217918 3.475585 3.863503 3.322247 2.146866 12 H 3.558926 3.958891 3.442405 2.112921 1.089296 13 H 3.951666 3.398030 2.201230 1.087993 2.113098 14 H 3.484253 2.115721 1.087889 2.201863 3.399811 15 H 2.240241 1.089429 2.116122 3.442011 3.956352 16 C 1.530192 2.538236 3.770311 4.341941 3.941503 17 H 2.183509 3.489595 4.627440 4.948812 4.283655 18 H 2.187976 2.820294 3.977875 4.618144 4.258711 19 H 2.171939 2.798995 4.131141 4.939554 4.745628 20 H 1.103245 2.117743 2.913653 3.148131 2.848580 6 7 8 9 10 6 C 0.000000 7 C 1.538211 0.000000 8 H 2.194380 1.095536 0.000000 9 H 2.177982 1.096811 1.769172 0.000000 10 H 2.183374 1.095553 1.777633 1.769666 0.000000 11 H 1.097361 2.153977 2.477163 2.527849 3.071851 12 H 2.237235 2.993877 3.950771 2.795139 3.435103 13 H 3.490645 4.254952 5.291009 4.420005 4.077441 14 H 3.972155 4.553682 5.344290 5.194793 3.985195 15 H 3.565790 4.121281 4.441319 5.119661 3.718393 16 C 2.653925 3.084485 2.801829 4.127204 3.332865 17 H 2.858324 3.275550 2.771254 4.178408 3.816664 18 H 2.964200 2.836184 2.399200 3.900102 2.856506 19 H 3.609000 4.142976 3.870936 5.201885 4.268996 20 H 2.202729 3.536471 3.819631 4.358002 3.910024 11 12 13 14 15 11 H 0.000000 12 H 2.485235 0.000000 13 H 4.220850 2.440481 0.000000 14 H 4.947377 4.296808 2.507505 0.000000 15 H 4.393183 5.045144 4.303569 2.450654 0.000000 16 C 2.938809 4.841567 5.424797 4.637439 2.708020 17 H 2.732476 5.017339 6.022581 5.575107 3.774092 18 H 3.430271 5.154190 5.690563 4.749126 2.864247 19 H 3.882573 5.700370 5.986177 4.853660 2.592259 20 H 2.371109 3.705232 4.109252 3.877711 2.782092 16 17 18 19 20 16 C 0.000000 17 H 1.096202 0.000000 18 H 1.095554 1.773144 0.000000 19 H 1.097239 1.770109 1.767308 0.000000 20 H 2.146053 2.500793 3.076150 2.475972 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): 2.8057244 2.0669841 1.4221220 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 366.3855046006 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001914 0.003386 0.002258 Rot= 1.000000 0.000295 0.000087 0.000306 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) = -312.042251623 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.026147124 -0.017039540 -0.012259227 2 6 0.000125748 -0.000069496 0.000096928 3 6 -0.000033189 0.000011687 -0.000085584 4 6 -0.000031408 0.000007662 -0.000084711 5 6 0.000038022 0.000036606 0.000149807 6 6 -0.025970884 0.017165404 0.012119493 7 6 -0.000092334 -0.000186183 0.000014935 8 1 -0.000037295 0.000013723 0.000008416 9 1 -0.000008547 0.000031165 -0.000018873 10 1 0.000027461 0.000032355 -0.000015576 11 1 -0.000147977 0.000084922 0.000079974 12 1 -0.000004478 -0.000015480 -0.000012372 13 1 -0.000013973 -0.000005988 0.000051779 14 1 0.000031235 0.000002507 0.000017278 15 1 -0.000020632 0.000015402 -0.000044300 16 6 -0.000063122 -0.000042487 -0.000034931 17 1 0.000007936 0.000011830 0.000014149 18 1 0.000048276 -0.000008223 -0.000005682 19 1 -0.000004120 -0.000000482 0.000005545 20 1 0.000002157 -0.000045383 0.000002952 ------------------------------------------------------------------- Cartesian Forces: Max 0.026147124 RMS 0.006110786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032731290 RMS 0.003667527 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= -1.83D-04 DEPred=-1.75D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 1.4142D-01 2.2069D-01 Trust test= 1.04D+00 RLast= 7.36D-02 DXMaxT set to 1.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00459 0.01051 0.01200 0.01810 Eigenvalues --- 0.01936 0.02001 0.02340 0.03073 0.03416 Eigenvalues --- 0.06737 0.06840 0.06899 0.07024 0.07082 Eigenvalues --- 0.09852 0.11491 0.12653 0.14355 0.15096 Eigenvalues --- 0.15978 0.15996 0.15998 0.16028 0.16065 Eigenvalues --- 0.16121 0.16248 0.16392 0.21747 0.22191 Eigenvalues --- 0.23562 0.26849 0.28997 0.29641 0.30371 Eigenvalues --- 0.32889 0.33394 0.33750 0.33964 0.34086 Eigenvalues --- 0.34100 0.34173 0.34229 0.34814 0.34910 Eigenvalues --- 0.35010 0.35064 0.35333 0.37888 0.51079 Eigenvalues --- 0.55595 1.31607 1.536281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.66967698D-06 EMin= 2.92607059D-03 Quartic linear search produced a step of 0.04263. Iteration 1 RMS(Cart)= 0.00228506 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 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 2.85330 0.00047 -0.00020 0.00033 0.00012 2.85342 R2 3.12372 -0.03273 0.00000 0.00000 -0.00000 3.12372 R3 2.89164 0.00003 -0.00018 0.00031 0.00012 2.89176 R4 2.08483 -0.00004 -0.00008 -0.00012 -0.00020 2.08463 R5 2.53846 -0.00040 -0.00005 -0.00014 -0.00019 2.53827 R6 2.05872 -0.00000 0.00003 -0.00002 0.00001 2.05873 R7 2.76977 -0.00088 -0.00010 -0.00008 -0.00019 2.76959 R8 2.05581 0.00002 0.00000 0.00007 0.00007 2.05588 R9 2.53970 -0.00065 -0.00006 -0.00007 -0.00013 2.53957 R10 2.05601 0.00001 0.00000 0.00004 0.00005 2.05606 R11 2.85866 0.00027 -0.00018 0.00034 0.00016 2.85882 R12 2.05847 0.00000 0.00003 -0.00002 0.00001 2.05848 R13 2.90680 0.00012 -0.00026 0.00077 0.00051 2.90731 R14 2.07371 -0.00007 -0.00005 -0.00016 -0.00021 2.07350 R15 2.07026 0.00002 -0.00000 -0.00001 -0.00001 2.07025 R16 2.07267 -0.00002 0.00003 -0.00009 -0.00006 2.07261 R17 2.07029 -0.00003 0.00001 -0.00012 -0.00011 2.07018 R18 2.07152 -0.00001 -0.00001 -0.00004 -0.00005 2.07147 R19 2.07030 -0.00000 0.00000 -0.00009 -0.00008 2.07021 R20 2.07348 0.00000 0.00003 -0.00002 0.00001 2.07349 A1 1.97595 0.00001 0.00029 -0.00047 -0.00018 1.97577 A2 1.87184 -0.00001 0.00042 -0.00034 0.00008 1.87192 A3 1.88606 0.00004 0.00036 -0.00026 0.00010 1.88616 A4 2.11594 -0.00121 0.00009 0.00003 0.00012 2.11606 A5 2.06208 0.00057 -0.00001 -0.00043 -0.00044 2.06164 A6 2.10360 0.00065 -0.00007 0.00033 0.00026 2.10386 A7 2.11175 -0.00252 -0.00003 0.00019 0.00016 2.11191 A8 2.10509 0.00129 0.00001 0.00021 0.00022 2.10531 A9 2.06634 0.00122 0.00002 -0.00040 -0.00038 2.06596 A10 2.11795 -0.00280 -0.00004 0.00013 0.00009 2.11805 A11 2.06521 0.00134 0.00003 -0.00054 -0.00051 2.06471 A12 2.09955 0.00147 0.00001 0.00039 0.00039 2.09995 A13 2.12730 -0.00176 0.00010 -0.00014 -0.00004 2.12727 A14 2.09744 0.00090 -0.00008 0.00028 0.00021 2.09765 A15 2.05368 0.00088 -0.00003 -0.00013 -0.00016 2.05352 A16 1.91995 0.00018 0.00035 0.00012 0.00046 1.92041 A17 1.91376 0.00004 0.00028 0.00044 0.00071 1.91447 A18 1.89309 -0.00001 0.00038 0.00008 0.00045 1.89354 A19 1.95044 -0.00001 0.00001 0.00007 0.00008 1.95052 A20 1.92632 -0.00003 0.00004 -0.00030 -0.00026 1.92606 A21 1.93508 -0.00003 0.00001 -0.00033 -0.00032 1.93475 A22 1.87803 0.00003 -0.00001 0.00014 0.00013 1.87816 A23 1.89275 0.00002 0.00000 0.00018 0.00018 1.89293 A24 1.87877 0.00003 -0.00005 0.00027 0.00022 1.87899 A25 1.94445 -0.00001 0.00004 -0.00009 -0.00005 1.94440 A26 1.95140 -0.00006 -0.00000 -0.00036 -0.00036 1.95104 A27 1.92729 0.00002 0.00000 0.00009 0.00009 1.92738 A28 1.88492 0.00002 0.00002 0.00007 0.00008 1.88500 A29 1.87811 0.00001 -0.00003 0.00011 0.00008 1.87820 A30 1.87460 0.00003 -0.00003 0.00021 0.00018 1.87478 D1 2.78250 -0.00018 -0.00110 0.00064 -0.00046 2.78204 D2 -0.41893 0.00005 -0.00096 -0.00059 -0.00155 -0.42048 D3 -1.42189 -0.00014 -0.00022 -0.00018 -0.00040 -1.42229 D4 1.65987 0.00009 -0.00008 -0.00141 -0.00148 1.65838 D5 3.12794 0.00000 0.00018 -0.00151 -0.00133 3.12661 D6 -1.04422 -0.00002 0.00022 -0.00173 -0.00151 -1.04572 D7 1.04192 -0.00001 0.00018 -0.00165 -0.00146 1.04046 D8 1.05735 -0.00001 -0.00075 -0.00063 -0.00138 1.05597 D9 -3.11481 -0.00003 -0.00070 -0.00085 -0.00156 -3.11637 D10 -1.02867 -0.00002 -0.00074 -0.00077 -0.00151 -1.03018 D11 -0.05840 0.00022 0.00001 -0.00081 -0.00080 -0.05920 D12 3.08045 0.00045 0.00011 -0.00061 -0.00050 3.07995 D13 -3.13874 -0.00001 -0.00014 0.00047 0.00034 -3.13840 D14 0.00011 0.00021 -0.00004 0.00067 0.00063 0.00074 D15 -0.24764 0.00065 -0.00002 0.00059 0.00057 -0.24707 D16 2.92651 0.00048 0.00004 0.00119 0.00122 2.92773 D17 2.89663 0.00043 -0.00012 0.00040 0.00028 2.89692 D18 -0.21240 0.00026 -0.00006 0.00099 0.00093 -0.21146 D19 -0.04397 0.00028 0.00012 0.00038 0.00050 -0.04347 D20 -3.07842 0.00003 0.00014 0.00022 0.00036 -3.07806 D21 3.06442 0.00045 0.00007 -0.00024 -0.00018 3.06425 D22 0.02998 0.00020 0.00009 -0.00040 -0.00032 0.02966 D23 -1.65832 -0.00011 -0.00044 -0.00116 -0.00159 -1.65991 D24 2.54435 -0.00024 -0.00127 -0.00159 -0.00286 2.54149 D25 1.37870 0.00013 -0.00046 -0.00097 -0.00143 1.37727 D26 -0.70182 0.00001 -0.00129 -0.00141 -0.00271 -0.70452 D27 -3.04159 -0.00010 -0.00016 -0.00466 -0.00482 -3.04642 D28 -0.95242 -0.00010 -0.00014 -0.00464 -0.00478 -0.95720 D29 1.12776 -0.00010 -0.00018 -0.00470 -0.00488 1.12288 D30 -0.94849 0.00005 0.00060 -0.00401 -0.00341 -0.95190 D31 1.14069 0.00005 0.00062 -0.00399 -0.00336 1.13732 D32 -3.06233 0.00005 0.00059 -0.00405 -0.00347 -3.06579 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010951 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-1.152783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037411 0.030901 0.012334 2 6 0 -0.008746 0.045381 1.521960 3 6 0 1.152449 0.028340 2.196871 4 6 0 2.433339 -0.079256 1.492788 5 6 0 2.492512 -0.443004 0.200425 6 6 0 1.252580 -0.814174 -0.582795 7 6 0 1.055353 -2.339864 -0.565435 8 1 0 0.220130 -2.648629 -1.203597 9 1 0 1.957223 -2.845316 -0.931594 10 1 0 0.864453 -2.696841 0.452518 11 1 0 1.362615 -0.489321 -1.625062 12 1 0 3.457281 -0.574414 -0.287962 13 1 0 3.346858 0.113001 2.051630 14 1 0 1.163482 0.096641 3.282595 15 1 0 -0.956450 0.128598 2.052801 16 6 0 -1.375014 -0.442438 -0.560772 17 1 0 -1.368525 -0.427112 -1.656821 18 1 0 -1.618230 -1.460621 -0.237831 19 1 0 -2.188922 0.212043 -0.224394 20 1 0 0.133527 1.066180 -0.328102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509967 0.000000 3 C 2.487564 1.343194 0.000000 4 C 2.882444 2.445438 1.465602 0.000000 5 C 2.580789 2.870761 2.450251 1.343880 0.000000 6 C 1.653000 2.599957 2.906269 2.498468 1.512822 7 C 2.673664 3.343489 3.639802 3.353428 2.500009 8 H 2.953760 3.839106 4.427027 4.332490 3.464070 9 H 3.625216 4.270960 4.323524 3.708828 2.709079 10 H 2.906493 3.070174 3.248434 3.224177 2.791757 11 H 2.216251 3.474231 3.862553 3.321985 2.147374 12 H 3.559418 3.958954 3.442378 2.112986 1.089299 13 H 3.952056 3.397823 2.200839 1.088018 2.113293 14 H 3.484404 2.115794 1.087926 2.201565 3.399604 15 H 2.240019 1.089431 2.116191 3.442019 3.956434 16 C 1.530256 2.538194 3.770185 4.341954 3.941722 17 H 2.183511 3.489541 4.627493 4.949264 4.284533 18 H 2.187741 2.820522 3.977618 4.617188 4.257442 19 H 2.172062 2.798338 4.130500 4.939521 4.746092 20 H 1.103140 2.117782 2.913898 3.149095 2.849875 6 7 8 9 10 6 C 0.000000 7 C 1.538483 0.000000 8 H 2.194670 1.095529 0.000000 9 H 2.178008 1.096779 1.769227 0.000000 10 H 2.183335 1.095493 1.777694 1.769734 0.000000 11 H 1.097250 2.154467 2.479015 2.526889 3.072076 12 H 2.237212 2.993838 3.952203 2.796682 3.431583 13 H 3.490824 4.256357 5.291459 4.425195 4.076114 14 H 3.972250 4.555830 5.343439 5.200435 3.987769 15 H 3.565811 4.122599 4.438633 5.122526 3.722862 16 C 2.653851 3.083331 2.797317 4.124940 3.335311 17 H 2.858941 3.274894 2.768461 4.175436 3.819316 18 H 2.962845 2.833450 2.392412 3.896480 2.858066 19 H 3.609088 4.141722 3.865982 5.199817 4.271173 20 H 2.202926 3.536556 3.817565 4.357738 3.912027 11 12 13 14 15 11 H 0.000000 12 H 2.486504 0.000000 13 H 4.221146 2.440989 0.000000 14 H 4.946524 4.296593 2.506526 0.000000 15 H 4.391647 5.045238 4.303337 2.451026 0.000000 16 C 2.937605 4.841789 5.424871 4.637461 2.707775 17 H 2.732033 5.018354 6.023219 5.575232 3.773581 18 H 3.428304 5.152543 5.689466 4.749357 2.865409 19 H 3.881649 5.701068 5.986231 4.852928 2.590669 20 H 2.369039 3.706819 4.110617 3.877880 2.781332 16 17 18 19 20 16 C 0.000000 17 H 1.096175 0.000000 18 H 1.095510 1.773140 0.000000 19 H 1.097244 1.770147 1.767393 0.000000 20 H 2.146103 2.500315 3.075959 2.476706 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): 2.8057670 2.0669799 1.4217206 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 366.3769024491 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000293 0.000073 -0.000152 Rot= 1.000000 0.000053 0.000064 0.000025 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) = -312.042252680 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.026115750 -0.017158895 -0.012033403 2 6 -0.000015916 0.000030166 0.000005037 3 6 0.000003150 -0.000011735 0.000015147 4 6 0.000001969 -0.000006415 -0.000009426 5 6 -0.000005245 -0.000010085 -0.000017111 6 6 -0.026147471 0.017166251 0.012077418 7 6 0.000003488 0.000013678 0.000006852 8 1 0.000002281 0.000018090 -0.000003181 9 1 0.000006956 0.000003976 -0.000000953 10 1 -0.000004842 -0.000000502 0.000005017 11 1 0.000020729 -0.000011464 -0.000010328 12 1 0.000000734 -0.000007239 -0.000000763 13 1 0.000002072 -0.000002176 -0.000005808 14 1 -0.000001353 -0.000000513 -0.000004524 15 1 -0.000006782 -0.000008718 -0.000002750 16 6 -0.000004408 -0.000009090 -0.000005363 17 1 0.000000642 0.000004157 -0.000005668 18 1 -0.000001361 -0.000009194 0.000000211 19 1 0.000004467 0.000000237 -0.000001004 20 1 0.000025139 -0.000000529 -0.000009401 ------------------------------------------------------------------- Cartesian Forces: Max 0.026147471 RMS 0.006117600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032556237 RMS 0.003647103 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= -1.06D-06 DEPred=-1.15D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 2.3784D-01 3.6791D-02 Trust test= 9.18D-01 RLast= 1.23D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00459 0.01039 0.01200 0.01809 Eigenvalues --- 0.01951 0.02001 0.02340 0.03088 0.03539 Eigenvalues --- 0.06759 0.06841 0.06910 0.07027 0.07056 Eigenvalues --- 0.09856 0.11444 0.12607 0.14394 0.15055 Eigenvalues --- 0.15985 0.15997 0.16012 0.16020 0.16065 Eigenvalues --- 0.16143 0.16252 0.16388 0.21751 0.22186 Eigenvalues --- 0.23658 0.27273 0.28967 0.29534 0.30376 Eigenvalues --- 0.33002 0.33373 0.33759 0.33953 0.34091 Eigenvalues --- 0.34100 0.34177 0.34251 0.34810 0.34890 Eigenvalues --- 0.35008 0.35064 0.35330 0.37643 0.51225 Eigenvalues --- 0.55625 1.36619 1.513941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.17455889D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94960 0.05040 Iteration 1 RMS(Cart)= 0.00037837 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000009 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 2.85342 0.00032 -0.00001 0.00001 0.00000 2.85343 R2 3.12372 -0.03256 0.00000 0.00000 -0.00000 3.12372 R3 2.89176 0.00001 -0.00001 0.00003 0.00003 2.89179 R4 2.08463 0.00001 0.00001 0.00002 0.00003 2.08466 R5 2.53827 -0.00046 0.00001 0.00002 0.00003 2.53830 R6 2.05873 0.00000 -0.00000 0.00001 0.00001 2.05874 R7 2.76959 -0.00081 0.00001 0.00003 0.00004 2.76963 R8 2.05588 -0.00001 -0.00000 -0.00001 -0.00001 2.05587 R9 2.53957 -0.00050 0.00001 -0.00004 -0.00003 2.53954 R10 2.05606 -0.00000 -0.00000 -0.00000 -0.00000 2.05605 R11 2.85882 0.00027 -0.00001 -0.00013 -0.00014 2.85868 R12 2.05848 0.00000 -0.00000 0.00001 0.00001 2.05848 R13 2.90731 -0.00003 -0.00003 -0.00007 -0.00010 2.90721 R14 2.07350 0.00001 0.00001 0.00001 0.00002 2.07352 R15 2.07025 -0.00000 0.00000 -0.00001 -0.00001 2.07024 R16 2.07261 0.00000 0.00000 0.00002 0.00002 2.07263 R17 2.07018 0.00001 0.00001 0.00002 0.00002 2.07020 R18 2.07147 0.00000 0.00000 0.00001 0.00001 2.07149 R19 2.07021 0.00001 0.00000 0.00003 0.00003 2.07024 R20 2.07349 -0.00000 -0.00000 -0.00001 -0.00001 2.07348 A1 1.97577 0.00001 0.00001 0.00007 0.00008 1.97585 A2 1.87192 0.00000 -0.00000 0.00009 0.00008 1.87200 A3 1.88616 0.00001 -0.00000 0.00016 0.00016 1.88632 A4 2.11606 -0.00144 -0.00001 0.00003 0.00003 2.11609 A5 2.06164 0.00073 0.00002 -0.00006 -0.00004 2.06161 A6 2.10386 0.00072 -0.00001 0.00004 0.00003 2.10388 A7 2.11191 -0.00262 -0.00001 0.00005 0.00004 2.11195 A8 2.10531 0.00131 -0.00001 -0.00001 -0.00002 2.10529 A9 2.06596 0.00131 0.00002 -0.00004 -0.00002 2.06594 A10 2.11805 -0.00262 -0.00000 0.00001 0.00001 2.11806 A11 2.06471 0.00131 0.00003 0.00001 0.00004 2.06474 A12 2.09995 0.00132 -0.00002 -0.00003 -0.00005 2.09990 A13 2.12727 -0.00146 0.00000 -0.00004 -0.00004 2.12723 A14 2.09765 0.00072 -0.00001 0.00005 0.00004 2.09768 A15 2.05352 0.00076 0.00001 -0.00002 -0.00001 2.05351 A16 1.92041 0.00001 -0.00002 -0.00009 -0.00012 1.92030 A17 1.91447 -0.00001 -0.00004 -0.00009 -0.00013 1.91434 A18 1.89354 -0.00000 -0.00002 -0.00009 -0.00012 1.89343 A19 1.95052 -0.00002 -0.00000 -0.00016 -0.00017 1.95035 A20 1.92606 -0.00000 0.00001 0.00001 0.00002 1.92608 A21 1.93475 0.00000 0.00002 0.00001 0.00002 1.93478 A22 1.87816 0.00001 -0.00001 0.00005 0.00005 1.87821 A23 1.89293 0.00001 -0.00001 0.00005 0.00004 1.89297 A24 1.87899 0.00000 -0.00001 0.00005 0.00004 1.87903 A25 1.94440 -0.00000 0.00000 -0.00001 -0.00001 1.94439 A26 1.95104 0.00000 0.00002 0.00000 0.00002 1.95106 A27 1.92738 -0.00000 -0.00000 -0.00002 -0.00002 1.92736 A28 1.88500 0.00000 -0.00000 0.00002 0.00002 1.88502 A29 1.87820 0.00000 -0.00000 -0.00001 -0.00002 1.87818 A30 1.87478 0.00000 -0.00001 0.00002 0.00001 1.87479 D1 2.78204 -0.00016 0.00002 -0.00052 -0.00050 2.78154 D2 -0.42048 0.00014 0.00008 -0.00023 -0.00015 -0.42063 D3 -1.42229 -0.00014 0.00002 -0.00022 -0.00020 -1.42249 D4 1.65838 0.00016 0.00007 0.00008 0.00015 1.65853 D5 3.12661 0.00000 0.00007 -0.00048 -0.00041 3.12620 D6 -1.04572 0.00001 0.00008 -0.00046 -0.00039 -1.04611 D7 1.04046 0.00001 0.00007 -0.00045 -0.00037 1.04008 D8 1.05597 -0.00001 0.00007 -0.00074 -0.00067 1.05530 D9 -3.11637 -0.00001 0.00008 -0.00072 -0.00064 -3.11701 D10 -1.03018 -0.00001 0.00008 -0.00071 -0.00063 -1.03081 D11 -0.05920 0.00036 0.00004 0.00014 0.00018 -0.05902 D12 3.07995 0.00058 0.00003 0.00011 0.00014 3.08008 D13 -3.13840 0.00005 -0.00002 -0.00016 -0.00018 -3.13858 D14 0.00074 0.00027 -0.00003 -0.00019 -0.00022 0.00052 D15 -0.24707 0.00075 -0.00003 0.00006 0.00003 -0.24704 D16 2.92773 0.00055 -0.00006 0.00015 0.00009 2.92782 D17 2.89692 0.00054 -0.00001 0.00009 0.00007 2.89699 D18 -0.21146 0.00034 -0.00005 0.00018 0.00013 -0.21133 D19 -0.04347 0.00035 -0.00003 0.00003 0.00001 -0.04346 D20 -3.07806 0.00008 -0.00002 0.00022 0.00020 -3.07786 D21 3.06425 0.00055 0.00001 -0.00006 -0.00005 3.06419 D22 0.02966 0.00028 0.00002 0.00012 0.00014 0.02979 D23 -1.65991 -0.00012 0.00008 -0.00024 -0.00016 -1.66007 D24 2.54149 -0.00012 0.00014 -0.00001 0.00013 2.54162 D25 1.37727 0.00014 0.00007 -0.00042 -0.00035 1.37692 D26 -0.70452 0.00015 0.00014 -0.00019 -0.00005 -0.70457 D27 -3.04642 0.00001 0.00024 0.00038 0.00063 -3.04579 D28 -0.95720 0.00000 0.00024 0.00035 0.00059 -0.95660 D29 1.12288 0.00001 0.00025 0.00043 0.00068 1.12355 D30 -0.95190 -0.00000 0.00017 0.00016 0.00033 -0.95157 D31 1.13732 -0.00001 0.00017 0.00013 0.00030 1.13762 D32 -3.06579 -0.00000 0.00017 0.00021 0.00038 -3.06541 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-4.292166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.51 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.653 -DE/DX = -0.0326 ! ! R3 R(1,16) 1.5303 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1031 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = -0.0005 ! ! R6 R(2,15) 1.0894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4656 -DE/DX = -0.0008 ! ! R8 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = -0.0005 ! ! R10 R(4,13) 1.088 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5128 -DE/DX = 0.0003 ! ! R12 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5385 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0972 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0968 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0955 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0962 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.2031 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.2532 -DE/DX = 0.0 ! ! A3 A(16,1,20) 108.0689 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2413 -DE/DX = -0.0014 ! ! A5 A(1,2,15) 118.1235 -DE/DX = 0.0007 ! ! A6 A(3,2,15) 120.5421 -DE/DX = 0.0007 ! ! A7 A(2,3,4) 121.0036 -DE/DX = -0.0026 ! ! A8 A(2,3,14) 120.6253 -DE/DX = 0.0013 ! ! A9 A(4,3,14) 118.371 -DE/DX = 0.0013 ! ! A10 A(3,4,5) 121.3552 -DE/DX = -0.0026 ! ! A11 A(3,4,13) 118.2991 -DE/DX = 0.0013 ! ! A12 A(5,4,13) 120.3182 -DE/DX = 0.0013 ! ! A13 A(4,5,6) 121.8835 -DE/DX = -0.0015 ! ! A14 A(4,5,12) 120.1863 -DE/DX = 0.0007 ! ! A15 A(6,5,12) 117.6583 -DE/DX = 0.0008 ! ! A16 A(5,6,7) 110.0316 -DE/DX = 0.0 ! ! A17 A(5,6,11) 109.691 -DE/DX = 0.0 ! ! A18 A(7,6,11) 108.4921 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7564 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.3551 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.8532 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6107 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4568 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6582 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.406 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7863 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4306 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0027 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.6128 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.4168 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 159.399 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -24.0915 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -81.491 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 95.0184 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 179.1416 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.9156 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.6138 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 60.5026 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -178.5546 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -59.0252 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.3918 -DE/DX = 0.0004 ! ! D12 D(1,2,3,14) 176.4679 -DE/DX = 0.0006 ! ! D13 D(15,2,3,4) -179.8173 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) 0.0424 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -14.1561 -DE/DX = 0.0008 ! ! D16 D(2,3,4,13) 167.7468 -DE/DX = 0.0006 ! ! D17 D(14,3,4,5) 165.9811 -DE/DX = 0.0005 ! ! D18 D(14,3,4,13) -12.116 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) -2.4906 -DE/DX = 0.0003 ! ! D20 D(3,4,5,12) -176.3598 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 175.5685 -DE/DX = 0.0006 ! ! D22 D(13,4,5,12) 1.6992 -DE/DX = 0.0003 ! ! D23 D(4,5,6,7) -95.1058 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 145.6164 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 78.9117 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -40.3661 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) -174.5469 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -54.8433 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 64.3362 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -54.5399 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 65.1637 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -175.6569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02450497 RMS(Int)= 0.00174965 Iteration 2 RMS(Cart)= 0.00009075 RMS(Int)= 0.00174855 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00174855 Iteration 1 RMS(Cart)= 0.00068480 RMS(Int)= 0.00004889 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00004955 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058458 0.037722 0.013343 2 6 0 -0.016923 0.054458 1.522153 3 6 0 1.147719 0.032972 2.192473 4 6 0 2.431602 -0.082636 1.492385 5 6 0 2.503908 -0.451734 0.201435 6 6 0 1.275931 -0.825936 -0.597974 7 6 0 1.078958 -2.351572 -0.577838 8 1 0 0.253510 -2.662874 -1.227373 9 1 0 1.986383 -2.858086 -0.928507 10 1 0 0.872818 -2.704811 0.438458 11 1 0 1.401187 -0.505039 -1.639760 12 1 0 3.474610 -0.586095 -0.274236 13 1 0 3.341832 0.108857 2.056825 14 1 0 1.159632 0.104546 3.277971 15 1 0 -0.960806 0.143570 2.058826 16 6 0 -1.403064 -0.430190 -0.547745 17 1 0 -1.405857 -0.416205 -1.643835 18 1 0 -1.648190 -1.446866 -0.221463 19 1 0 -2.211054 0.228443 -0.205266 20 1 0 0.114767 1.071572 -0.330315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509474 0.000000 3 C 2.490681 1.343943 0.000000 4 C 2.898698 2.452541 1.466917 0.000000 5 C 2.615467 2.890522 2.457320 1.344623 0.000000 6 C 1.703000 2.634674 2.922458 2.501534 1.512286 7 C 2.711446 3.376374 3.655873 3.356120 2.499427 8 H 2.988297 3.875166 4.445508 4.335757 3.463369 9 H 3.667992 4.301382 4.336139 3.709726 2.708346 10 H 2.927368 3.095093 3.263066 3.227440 2.791593 11 H 2.271102 3.510237 3.878107 3.324231 2.146820 12 H 3.599225 3.978458 3.447075 2.112413 1.089303 13 H 3.967726 3.401481 2.199611 1.088017 2.111599 14 H 3.485111 2.114164 1.087920 2.200287 3.403174 15 H 2.238177 1.089437 2.115649 3.446804 3.975994 16 C 1.530271 2.537863 3.772242 4.357475 3.978212 17 H 2.183523 3.489146 4.630310 4.967216 4.323488 18 H 2.187780 2.820496 3.979210 4.630669 4.290577 19 H 2.172058 2.797938 4.131431 4.953085 4.781100 20 H 1.103156 2.117427 2.917214 3.165778 2.882917 6 7 8 9 10 6 C 0.000000 7 C 1.538431 0.000000 8 H 2.194500 1.095522 0.000000 9 H 2.177988 1.096789 1.769259 0.000000 10 H 2.183315 1.095504 1.777721 1.769778 0.000000 11 H 1.097260 2.154343 2.478604 2.526889 3.071996 12 H 2.235290 2.991360 3.949299 2.793714 3.430191 13 H 3.491381 4.256261 5.292086 4.421788 4.078219 14 H 3.987765 4.572339 5.364493 5.211062 4.004695 15 H 3.605762 4.163937 4.488852 5.159460 3.755136 16 C 2.708534 3.138956 2.861993 4.186647 3.365433 17 H 2.907523 3.325101 2.823908 4.240491 3.842658 18 H 3.012939 2.895312 2.471233 3.962521 2.893683 19 H 3.664015 4.197555 3.934271 5.260059 4.304489 20 H 2.240642 3.564947 3.843182 4.393517 3.927686 11 12 13 14 15 11 H 0.000000 12 H 2.484011 0.000000 13 H 4.219919 2.436070 0.000000 14 H 4.961252 4.295845 2.500642 0.000000 15 H 4.436129 5.064436 4.302778 2.446241 0.000000 16 C 3.010303 4.887824 5.439522 4.635672 2.705366 17 H 2.808451 5.071846 6.042444 5.574683 3.771090 18 H 3.492464 5.194881 5.701858 4.747292 2.863861 19 H 3.955256 5.744129 5.997158 4.848693 2.587748 20 H 2.419757 3.746939 4.127857 3.878995 2.779575 16 17 18 19 20 16 C 0.000000 17 H 1.096183 0.000000 18 H 1.095526 1.773170 0.000000 19 H 1.097241 1.770140 1.767410 0.000000 20 H 2.146247 2.500222 3.076100 2.477084 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): 2.7504576 2.0600957 1.4022716 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 364.6950619596 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.001209 -0.000690 -0.002318 Rot= 1.000000 -0.000022 -0.000110 -0.000093 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) = -312.038384558 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.033400357 -0.019699772 -0.015151404 2 6 0.001833330 -0.000487510 -0.000761102 3 6 -0.000017649 -0.000066834 -0.000574523 4 6 -0.000455391 -0.000052519 -0.000412279 5 6 -0.001623565 0.000584894 0.001156770 6 6 -0.033171815 0.019780174 0.016076102 7 6 -0.000910655 0.000957813 0.000237247 8 1 -0.000286309 0.000091299 -0.000053898 9 1 0.000147412 -0.000058816 -0.000082834 10 1 0.000077134 0.000016016 -0.000032218 11 1 -0.001870533 0.001374012 0.000680416 12 1 0.000088680 -0.000123061 -0.000055206 13 1 0.000008801 0.000032153 0.000088873 14 1 0.000066026 -0.000025987 0.000056420 15 1 -0.000105755 -0.000027594 0.000006819 16 6 0.002133420 -0.001556236 -0.000975194 17 1 -0.000093111 0.000005349 0.000062254 18 1 0.000036450 -0.000263220 -0.000047992 19 1 0.000170331 0.000156605 0.000215073 20 1 0.000572840 -0.000636764 -0.000433326 ------------------------------------------------------------------- Cartesian Forces: Max 0.033400357 RMS 0.007647850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046371122 RMS 0.005264318 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 --- 0.00294 0.00459 0.01038 0.01200 0.01808 Eigenvalues --- 0.01951 0.02001 0.02340 0.03087 0.03540 Eigenvalues --- 0.06760 0.06842 0.06910 0.07027 0.07056 Eigenvalues --- 0.09856 0.11445 0.12608 0.14394 0.15055 Eigenvalues --- 0.15985 0.15997 0.16012 0.16020 0.16065 Eigenvalues --- 0.16143 0.16251 0.16388 0.21748 0.22183 Eigenvalues --- 0.23658 0.27274 0.28967 0.29534 0.30379 Eigenvalues --- 0.33002 0.33374 0.33759 0.33953 0.34091 Eigenvalues --- 0.34100 0.34177 0.34251 0.34810 0.34890 Eigenvalues --- 0.35008 0.35064 0.35330 0.37642 0.51225 Eigenvalues --- 0.55617 1.36582 1.513731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.34980333D-04 EMin= 2.94494191D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02183566 RMS(Int)= 0.00014947 Iteration 2 RMS(Cart)= 0.00021445 RMS(Int)= 0.00002888 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002888 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85249 -0.00033 0.00000 -0.00436 -0.00436 2.84813 R2 3.21820 -0.04637 0.00000 0.00000 0.00000 3.21820 R3 2.89179 -0.00119 0.00000 -0.00373 -0.00373 2.88806 R4 2.08466 -0.00037 0.00000 -0.00180 -0.00180 2.08286 R5 2.53968 -0.00116 0.00000 -0.00113 -0.00113 2.53855 R6 2.05874 0.00009 0.00000 0.00073 0.00073 2.05946 R7 2.77207 -0.00184 0.00000 -0.00225 -0.00225 2.76982 R8 2.05587 0.00005 0.00000 0.00006 0.00006 2.05593 R9 2.54097 -0.00105 0.00000 -0.00166 -0.00166 2.53931 R10 2.05605 0.00006 0.00000 0.00013 0.00013 2.05618 R11 2.85781 -0.00002 0.00000 -0.00478 -0.00478 2.85302 R12 2.05848 0.00012 0.00000 0.00075 0.00075 2.05923 R13 2.90721 -0.00087 0.00000 -0.00576 -0.00576 2.90145 R14 2.07352 -0.00046 0.00000 -0.00110 -0.00110 2.07242 R15 2.07024 0.00022 0.00000 -0.00017 -0.00017 2.07006 R16 2.07263 0.00018 0.00000 0.00086 0.00086 2.07349 R17 2.07020 -0.00005 0.00000 0.00018 0.00018 2.07039 R18 2.07149 -0.00006 0.00000 -0.00016 -0.00016 2.07133 R19 2.07024 0.00022 0.00000 0.00020 0.00020 2.07045 R20 2.07348 0.00004 0.00000 0.00066 0.00066 2.07414 A1 1.97585 0.00282 0.00000 0.00656 0.00648 1.98233 A2 1.87200 -0.00057 0.00000 0.01003 0.00990 1.88191 A3 1.88632 0.00054 0.00000 0.00914 0.00902 1.89534 A4 2.12025 -0.00237 0.00000 0.00240 0.00239 2.12264 A5 2.05948 0.00106 0.00000 -0.00107 -0.00107 2.05841 A6 2.10181 0.00131 0.00000 -0.00106 -0.00106 2.10075 A7 2.11961 -0.00430 0.00000 -0.00012 -0.00012 2.11949 A8 2.10145 0.00222 0.00000 0.00032 0.00032 2.10178 A9 2.06212 0.00208 0.00000 -0.00020 -0.00020 2.06192 A10 2.12574 -0.00430 0.00000 -0.00065 -0.00065 2.12509 A11 2.06094 0.00210 0.00000 0.00032 0.00032 2.06126 A12 2.09601 0.00220 0.00000 0.00025 0.00025 2.09626 A13 2.13148 -0.00219 0.00000 0.00188 0.00187 2.13336 A14 2.09558 0.00120 0.00000 -0.00112 -0.00112 2.09446 A15 2.05132 0.00097 0.00000 -0.00087 -0.00087 2.05045 A16 1.92030 0.00217 0.00000 0.00732 0.00726 1.92756 A17 1.91434 0.00020 0.00000 0.00601 0.00591 1.92026 A18 1.89343 0.00019 0.00000 0.00791 0.00783 1.90126 A19 1.95035 -0.00021 0.00000 -0.00099 -0.00099 1.94936 A20 1.92608 0.00002 0.00000 0.00071 0.00071 1.92679 A21 1.93478 0.00001 0.00000 -0.00001 -0.00001 1.93477 A22 1.87821 0.00013 0.00000 0.00031 0.00031 1.87852 A23 1.89297 0.00005 0.00000 0.00056 0.00056 1.89353 A24 1.87903 0.00000 0.00000 -0.00056 -0.00056 1.87847 A25 1.94439 0.00020 0.00000 0.00066 0.00066 1.94505 A26 1.95106 0.00003 0.00000 -0.00029 -0.00029 1.95077 A27 1.92736 -0.00047 0.00000 -0.00012 -0.00012 1.92724 A28 1.88502 -0.00007 0.00000 0.00061 0.00061 1.88563 A29 1.87818 0.00012 0.00000 -0.00054 -0.00054 1.87764 A30 1.87479 0.00020 0.00000 -0.00036 -0.00036 1.87443 D1 2.78191 -0.00211 0.00000 -0.02916 -0.02919 2.75272 D2 -0.42100 -0.00211 0.00000 -0.02408 -0.02411 -0.44511 D3 -1.42211 -0.00015 0.00000 -0.00727 -0.00724 -1.42935 D4 1.65816 -0.00015 0.00000 -0.00218 -0.00215 1.65601 D5 3.12620 0.00057 0.00000 0.00093 0.00096 3.12715 D6 -1.04611 0.00064 0.00000 0.00198 0.00200 -1.04411 D7 1.04008 0.00059 0.00000 0.00126 0.00128 1.04137 D8 1.05530 -0.00079 0.00000 -0.02164 -0.02166 1.03364 D9 -3.11701 -0.00072 0.00000 -0.02059 -0.02062 -3.13762 D10 -1.03081 -0.00077 0.00000 -0.02131 -0.02133 -1.05215 D11 -0.05991 -0.00135 0.00000 0.00060 0.00060 -0.05931 D12 3.07861 -0.00087 0.00000 0.00300 0.00300 3.08161 D13 -3.13871 -0.00134 0.00000 -0.00461 -0.00461 3.13986 D14 -0.00019 -0.00086 0.00000 -0.00221 -0.00221 -0.00240 D15 -0.24901 -0.00050 0.00000 0.00073 0.00073 -0.24827 D16 2.92641 -0.00038 0.00000 0.00334 0.00334 2.92975 D17 2.89559 -0.00097 0.00000 -0.00162 -0.00162 2.89397 D18 -0.21218 -0.00084 0.00000 0.00098 0.00099 -0.21119 D19 -0.04430 -0.00054 0.00000 0.00354 0.00354 -0.04076 D20 -3.07801 -0.00043 0.00000 0.00486 0.00486 -3.07315 D21 3.06280 -0.00068 0.00000 0.00089 0.00089 3.06369 D22 0.02909 -0.00056 0.00000 0.00220 0.00220 0.03129 D23 -1.65973 0.00028 0.00000 -0.01316 -0.01314 -1.67287 D24 2.54196 -0.00141 0.00000 -0.03109 -0.03111 2.51085 D25 1.37658 0.00019 0.00000 -0.01446 -0.01445 1.36214 D26 -0.70492 -0.00150 0.00000 -0.03240 -0.03241 -0.73733 D27 -3.04579 -0.00094 0.00000 -0.00608 -0.00611 -3.05190 D28 -0.95660 -0.00090 0.00000 -0.00587 -0.00589 -0.96249 D29 1.12355 -0.00087 0.00000 -0.00612 -0.00614 1.11742 D30 -0.95157 0.00071 0.00000 0.01047 0.01049 -0.94108 D31 1.13762 0.00075 0.00000 0.01069 0.01071 1.14833 D32 -3.06541 0.00078 0.00000 0.01044 0.01046 -3.05495 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.068694 0.001800 NO RMS Displacement 0.021851 0.001200 NO Predicted change in Energy=-1.686334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057004 0.046856 0.018033 2 6 0 -0.013224 0.070993 1.524370 3 6 0 1.150074 0.044302 2.195637 4 6 0 2.432631 -0.083717 1.497777 5 6 0 2.502383 -0.458390 0.209212 6 6 0 1.274994 -0.821924 -0.591238 7 6 0 1.063766 -2.342703 -0.588038 8 1 0 0.231642 -2.637233 -1.236720 9 1 0 1.964373 -2.854641 -0.949662 10 1 0 0.859877 -2.706018 0.425260 11 1 0 1.387665 -0.480484 -1.627300 12 1 0 3.473016 -0.606345 -0.263465 13 1 0 3.344125 0.100717 2.062659 14 1 0 1.161674 0.118623 3.280986 15 1 0 -0.956985 0.165157 2.061176 16 6 0 -1.387011 -0.450623 -0.547015 17 1 0 -1.385732 -0.440150 -1.643063 18 1 0 -1.612164 -1.471063 -0.217744 19 1 0 -2.210561 0.192092 -0.210289 20 1 0 0.114965 1.074649 -0.341021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507166 0.000000 3 C 2.489779 1.343344 0.000000 4 C 2.899133 2.450888 1.465726 0.000000 5 C 2.615776 2.887588 2.455061 1.343742 0.000000 6 C 1.703000 2.632984 2.921066 2.499812 1.509756 7 C 2.708033 3.383505 3.667982 3.365625 2.501173 8 H 2.976921 3.875316 4.451430 4.340769 3.463285 9 H 3.666208 4.311735 4.354292 3.726559 2.715597 10 H 2.929987 3.111614 3.283704 3.240418 2.792192 11 H 2.252171 3.492798 3.866096 3.318958 2.148456 12 H 3.600965 3.976054 3.444791 2.111282 1.089698 13 H 3.968762 3.400357 2.198801 1.088085 2.111018 14 H 3.483847 2.113848 1.087953 2.199116 3.400918 15 H 2.235708 1.089821 2.114800 3.445120 3.973135 16 C 1.528295 2.539687 3.768805 4.348041 3.962237 17 H 2.182186 3.489653 4.626081 4.956997 4.306819 18 H 2.185908 2.823032 3.968715 4.607397 4.258790 19 H 2.170492 2.802142 4.135722 4.955078 4.776081 20 H 1.102203 2.122132 2.927064 3.177195 2.890109 6 7 8 9 10 6 C 0.000000 7 C 1.535381 0.000000 8 H 2.191022 1.095430 0.000000 9 H 2.176154 1.097244 1.769753 0.000000 10 H 2.180687 1.095601 1.778085 1.769861 0.000000 11 H 1.096677 2.157043 2.478005 2.535430 3.073200 12 H 2.232758 2.987436 3.946928 2.793154 3.422201 13 H 3.489376 4.265740 5.298097 4.439813 4.090272 14 H 3.986426 4.586618 5.373023 5.232878 4.028009 15 H 3.604352 4.170267 4.488022 5.169008 3.771055 16 C 2.688139 3.096443 2.806599 4.144056 3.328758 17 H 2.886442 3.276099 2.758294 4.187335 3.801957 18 H 2.982710 2.838569 2.407879 3.904050 2.837174 19 H 3.649993 4.158016 3.875951 5.221047 4.269726 20 H 2.237245 3.555212 3.820204 4.385211 3.928807 11 12 13 14 15 11 H 0.000000 12 H 2.494910 0.000000 13 H 4.216791 2.434626 0.000000 14 H 4.949876 4.293136 2.499547 0.000000 15 H 4.418040 5.062022 4.301592 2.445162 0.000000 16 C 2.977706 4.870781 5.431208 4.633943 2.714178 17 H 2.773734 5.053547 6.032948 5.572052 3.777778 18 H 3.459344 5.158379 5.677634 4.739450 2.880963 19 H 3.925240 5.739632 6.002431 4.854521 2.594558 20 H 2.385941 3.756096 4.141702 3.889540 2.783308 16 17 18 19 20 16 C 0.000000 17 H 1.096099 0.000000 18 H 1.095633 1.773580 0.000000 19 H 1.097589 1.770004 1.767546 0.000000 20 H 2.150539 2.498403 3.078769 2.490797 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): 2.7649086 2.0660554 1.4039154 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 365.1079189220 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001960 0.003851 0.002073 Rot= 1.000000 0.000372 0.000121 0.000325 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) = -312.038557377 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.034713453 -0.022494155 -0.015870092 2 6 0.000043133 -0.000143397 0.000000761 3 6 -0.000012373 0.000075852 -0.000089038 4 6 0.000014526 0.000058445 0.000156458 5 6 0.000002894 0.000056584 0.000140707 6 6 -0.034346659 0.022403592 0.015557263 7 6 -0.000133096 -0.000085674 -0.000022791 8 1 -0.000017033 -0.000120586 0.000002287 9 1 -0.000049639 0.000003337 0.000012719 10 1 0.000021453 -0.000022171 -0.000049761 11 1 -0.000195076 0.000125638 0.000033083 12 1 -0.000007285 0.000024896 0.000013643 13 1 -0.000017578 0.000014957 0.000033230 14 1 -0.000011421 0.000003682 0.000022791 15 1 0.000039390 0.000043034 0.000018657 16 6 0.000068241 0.000042506 0.000008557 17 1 0.000002963 -0.000013674 0.000030078 18 1 0.000018722 0.000070996 -0.000009193 19 1 -0.000023446 -0.000002669 0.000001905 20 1 -0.000111171 -0.000041194 0.000008737 ------------------------------------------------------------------- Cartesian Forces: Max 0.034713453 RMS 0.008048537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043009469 RMS 0.004818038 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= -1.73D-04 DEPred=-1.69D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 2.3784D-01 2.3766D-01 Trust test= 1.02D+00 RLast= 7.92D-02 DXMaxT set to 2.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00458 0.01033 0.01198 0.01810 Eigenvalues --- 0.01953 0.02001 0.02340 0.03066 0.03508 Eigenvalues --- 0.06537 0.06846 0.06888 0.07026 0.07068 Eigenvalues --- 0.09937 0.11562 0.12589 0.14405 0.15058 Eigenvalues --- 0.15985 0.15997 0.16009 0.16031 0.16065 Eigenvalues --- 0.16169 0.16245 0.16369 0.21738 0.22171 Eigenvalues --- 0.23638 0.27515 0.28975 0.29709 0.30508 Eigenvalues --- 0.32804 0.33364 0.33759 0.33967 0.34092 Eigenvalues --- 0.34104 0.34181 0.34242 0.34810 0.34883 Eigenvalues --- 0.35004 0.35064 0.35265 0.37631 0.51247 Eigenvalues --- 0.55624 1.36358 1.506201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.15865213D-06 EMin= 2.95453066D-03 Quartic linear search produced a step of 0.02346. Iteration 1 RMS(Cart)= 0.00216863 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 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 2.84813 0.00042 -0.00010 -0.00015 -0.00025 2.84788 R2 3.21820 -0.04301 0.00000 0.00000 -0.00000 3.21820 R3 2.88806 -0.00010 -0.00009 -0.00032 -0.00040 2.88766 R4 2.08286 -0.00006 -0.00004 -0.00020 -0.00024 2.08262 R5 2.53855 -0.00076 -0.00003 -0.00021 -0.00024 2.53832 R6 2.05946 -0.00002 0.00002 -0.00008 -0.00007 2.05940 R7 2.76982 -0.00123 -0.00005 -0.00023 -0.00028 2.76954 R8 2.05593 0.00002 0.00000 0.00004 0.00004 2.05598 R9 2.53931 -0.00047 -0.00004 0.00036 0.00032 2.53963 R10 2.05618 0.00001 0.00000 -0.00000 -0.00000 2.05618 R11 2.85302 0.00071 -0.00011 0.00101 0.00089 2.85392 R12 2.05923 -0.00002 0.00002 -0.00006 -0.00004 2.05919 R13 2.90145 0.00025 -0.00014 0.00080 0.00067 2.90212 R14 2.07242 -0.00001 -0.00003 -0.00001 -0.00003 2.07239 R15 2.07006 0.00004 -0.00000 0.00009 0.00009 2.07015 R16 2.07349 -0.00005 0.00002 -0.00016 -0.00014 2.07335 R17 2.07039 -0.00004 0.00000 -0.00012 -0.00011 2.07027 R18 2.07133 -0.00003 -0.00000 -0.00010 -0.00010 2.07122 R19 2.07045 -0.00007 0.00000 -0.00024 -0.00024 2.07021 R20 2.07414 0.00002 0.00002 0.00003 0.00005 2.07419 A1 1.98233 -0.00002 0.00015 -0.00068 -0.00053 1.98180 A2 1.88191 0.00003 0.00023 -0.00076 -0.00053 1.88138 A3 1.89534 -0.00007 0.00021 -0.00159 -0.00139 1.89395 A4 2.12264 -0.00192 0.00006 -0.00023 -0.00017 2.12247 A5 2.05841 0.00101 -0.00003 0.00029 0.00026 2.05867 A6 2.10075 0.00092 -0.00002 -0.00017 -0.00019 2.10056 A7 2.11949 -0.00357 -0.00000 -0.00021 -0.00021 2.11928 A8 2.10178 0.00177 0.00001 -0.00001 -0.00000 2.10177 A9 2.06192 0.00180 -0.00000 0.00022 0.00021 2.06213 A10 2.12509 -0.00353 -0.00002 0.00013 0.00012 2.12521 A11 2.06126 0.00171 0.00001 -0.00020 -0.00019 2.06107 A12 2.09626 0.00182 0.00001 0.00008 0.00009 2.09635 A13 2.13336 -0.00177 0.00004 0.00091 0.00095 2.13431 A14 2.09446 0.00087 -0.00003 -0.00046 -0.00049 2.09396 A15 2.05045 0.00092 -0.00002 -0.00030 -0.00032 2.05013 A16 1.92756 0.00018 0.00017 0.00134 0.00151 1.92906 A17 1.92026 0.00005 0.00014 0.00144 0.00157 1.92183 A18 1.90126 -0.00002 0.00018 0.00103 0.00121 1.90247 A19 1.94936 0.00016 -0.00002 0.00111 0.00109 1.95045 A20 1.92679 -0.00001 0.00002 -0.00023 -0.00021 1.92658 A21 1.93477 0.00002 -0.00000 0.00016 0.00016 1.93493 A22 1.87852 -0.00007 0.00001 -0.00036 -0.00035 1.87817 A23 1.89353 -0.00007 0.00001 -0.00034 -0.00033 1.89320 A24 1.87847 -0.00004 -0.00001 -0.00041 -0.00043 1.87805 A25 1.94505 0.00001 0.00002 0.00007 0.00009 1.94514 A26 1.95077 -0.00002 -0.00001 -0.00024 -0.00024 1.95053 A27 1.92724 0.00003 -0.00000 0.00021 0.00020 1.92744 A28 1.88563 0.00000 0.00001 -0.00003 -0.00001 1.88561 A29 1.87764 -0.00000 -0.00001 0.00009 0.00008 1.87772 A30 1.87443 -0.00001 -0.00001 -0.00010 -0.00011 1.87432 D1 2.75272 -0.00010 -0.00068 0.00262 0.00193 2.75465 D2 -0.44511 0.00015 -0.00057 0.00038 -0.00019 -0.44530 D3 -1.42935 -0.00018 -0.00017 -0.00034 -0.00051 -1.42986 D4 1.65601 0.00006 -0.00005 -0.00258 -0.00263 1.65338 D5 3.12715 0.00000 0.00002 0.00138 0.00140 3.12855 D6 -1.04411 -0.00001 0.00005 0.00122 0.00127 -1.04284 D7 1.04137 -0.00002 0.00003 0.00108 0.00111 1.04248 D8 1.03364 0.00003 -0.00051 0.00388 0.00337 1.03701 D9 -3.13762 0.00002 -0.00048 0.00372 0.00324 -3.13439 D10 -1.05215 0.00001 -0.00050 0.00358 0.00308 -1.04907 D11 -0.05931 0.00030 0.00001 -0.00152 -0.00151 -0.06082 D12 3.08161 0.00053 0.00007 -0.00109 -0.00102 3.08059 D13 3.13986 0.00005 -0.00011 0.00076 0.00065 3.14051 D14 -0.00240 0.00028 -0.00005 0.00119 0.00114 -0.00126 D15 -0.24827 0.00078 0.00002 0.00096 0.00098 -0.24729 D16 2.92975 0.00052 0.00008 0.00044 0.00051 2.93026 D17 2.89397 0.00055 -0.00004 0.00054 0.00050 2.89448 D18 -0.21119 0.00029 0.00002 0.00001 0.00004 -0.21115 D19 -0.04076 0.00026 0.00008 0.00065 0.00073 -0.04003 D20 -3.07315 -0.00004 0.00011 -0.00097 -0.00086 -3.07401 D21 3.06369 0.00052 0.00002 0.00118 0.00120 3.06489 D22 0.03129 0.00022 0.00005 -0.00044 -0.00039 0.03091 D23 -1.67287 -0.00016 -0.00031 -0.00126 -0.00157 -1.67444 D24 2.51085 -0.00029 -0.00073 -0.00433 -0.00506 2.50579 D25 1.36214 0.00013 -0.00034 0.00031 -0.00003 1.36211 D26 -0.73733 0.00000 -0.00076 -0.00276 -0.00352 -0.74085 D27 -3.05190 -0.00008 -0.00014 -0.00183 -0.00197 -3.05387 D28 -0.96249 -0.00007 -0.00014 -0.00171 -0.00185 -0.96434 D29 1.11742 -0.00011 -0.00014 -0.00227 -0.00241 1.11500 D30 -0.94108 0.00008 0.00025 0.00144 0.00169 -0.93939 D31 1.14833 0.00009 0.00025 0.00156 0.00181 1.15014 D32 -3.05495 0.00005 0.00025 0.00100 0.00125 -3.05370 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007231 0.001800 NO RMS Displacement 0.002168 0.001200 NO Predicted change in Energy=-2.182709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056018 0.045762 0.018409 2 6 0 -0.013048 0.070868 1.524621 3 6 0 1.149940 0.045896 2.196242 4 6 0 2.432487 -0.082972 1.498832 5 6 0 2.502614 -0.459028 0.210512 6 6 0 1.275796 -0.822779 -0.591606 7 6 0 1.063128 -2.343715 -0.590505 8 1 0 0.230369 -2.637671 -1.238711 9 1 0 1.963068 -2.855701 -0.953488 10 1 0 0.860148 -2.708558 0.422361 11 1 0 1.386374 -0.478414 -1.626906 12 1 0 3.473613 -0.606631 -0.261475 13 1 0 3.343759 0.102425 2.063756 14 1 0 1.161136 0.121839 3.281506 15 1 0 -0.956841 0.166315 2.061072 16 6 0 -1.386210 -0.451055 -0.546209 17 1 0 -1.384448 -0.442885 -1.642222 18 1 0 -1.612565 -1.470448 -0.214947 19 1 0 -2.209280 0.193163 -0.211102 20 1 0 0.114481 1.073687 -0.340582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507034 0.000000 3 C 2.489435 1.343219 0.000000 4 C 2.898427 2.450505 1.465577 0.000000 5 C 2.615017 2.887253 2.455158 1.343913 0.000000 6 C 1.703000 2.634035 2.922760 2.501035 1.510228 7 C 2.707926 3.385576 3.672021 3.369188 2.503157 8 H 2.977109 3.877040 4.454890 4.343955 3.465520 9 H 3.666030 4.314031 4.359041 3.731253 2.718465 10 H 2.930668 3.114909 3.289020 3.244186 2.793378 11 H 2.249960 3.491736 3.866169 3.319784 2.149994 12 H 3.600312 3.975670 3.444651 2.111123 1.089677 13 H 3.968014 3.399973 2.198543 1.088085 2.111224 14 H 3.483540 2.113753 1.087975 2.199138 3.401172 15 H 2.235730 1.089787 2.114544 3.444678 3.972840 16 C 1.528081 2.538959 3.768296 4.347427 3.961773 17 H 2.182017 3.489065 4.625562 4.956283 4.306058 18 H 2.185449 2.821384 3.967942 4.607013 4.258954 19 H 2.170470 2.801986 4.135378 4.954405 4.775464 20 H 1.102077 2.121531 2.926432 3.177178 2.890692 6 7 8 9 10 6 C 0.000000 7 C 1.535733 0.000000 8 H 2.192144 1.095477 0.000000 9 H 2.176252 1.097168 1.769501 0.000000 10 H 2.181067 1.095540 1.777866 1.769475 0.000000 11 H 1.096660 2.158232 2.479805 2.537235 3.074077 12 H 2.232959 2.989341 3.949525 2.796238 3.422853 13 H 3.490475 4.269658 5.301661 4.445288 4.094402 14 H 3.988288 4.591408 5.377135 5.238703 4.034409 15 H 3.605506 4.172696 4.490030 5.171656 3.775145 16 C 2.688218 3.095704 2.806096 4.143170 3.328749 17 H 2.885309 3.272597 2.754548 4.183526 3.799208 18 H 2.983953 2.839537 2.409752 3.905063 2.837849 19 H 3.650024 4.157927 3.875756 5.220651 4.271141 20 H 2.237912 3.555423 3.820241 4.385547 3.929819 11 12 13 14 15 11 H 0.000000 12 H 2.497480 0.000000 13 H 4.217786 2.434404 0.000000 14 H 4.950105 4.293125 2.499426 0.000000 15 H 4.416732 5.061679 4.301075 2.444844 0.000000 16 C 2.975883 4.870643 5.430549 4.633420 2.713562 17 H 2.771092 5.053121 6.032211 5.571535 3.777348 18 H 3.459971 5.159220 5.677285 4.738563 2.879103 19 H 3.922276 5.739119 6.001621 4.854184 2.594629 20 H 2.383561 3.756794 4.141550 3.888576 2.781906 16 17 18 19 20 16 C 0.000000 17 H 1.096045 0.000000 18 H 1.095506 1.773425 0.000000 19 H 1.097614 1.770031 1.767395 0.000000 20 H 2.149231 2.498208 3.077515 2.488363 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): 2.7635156 2.0662825 1.4032114 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 365.0768302882 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000380 -0.000290 0.000132 Rot= 1.000000 0.000005 0.000033 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) = -312.038558778 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.034407072 -0.022408757 -0.015794990 2 6 0.000048712 -0.000031874 -0.000002218 3 6 0.000018859 -0.000004237 0.000025209 4 6 -0.000031874 -0.000003154 -0.000055471 5 6 0.000000124 -0.000016932 -0.000045680 6 6 -0.034644968 0.022535173 0.015935163 7 6 0.000061912 0.000045209 -0.000030113 8 1 0.000000838 0.000015107 0.000002070 9 1 0.000011772 -0.000020792 -0.000011037 10 1 0.000004112 0.000014301 0.000006535 11 1 0.000077370 -0.000040454 0.000032841 12 1 0.000019172 -0.000007016 0.000008365 13 1 0.000003886 -0.000011897 -0.000005104 14 1 0.000006564 -0.000003250 0.000009290 15 1 -0.000002279 0.000001676 0.000001732 16 6 -0.000021289 -0.000044809 -0.000025054 17 1 -0.000012540 -0.000001889 -0.000011974 18 1 -0.000021590 -0.000028329 -0.000012435 19 1 0.000002181 -0.000002201 -0.000000604 20 1 0.000071966 0.000014127 -0.000026526 ------------------------------------------------------------------- Cartesian Forces: Max 0.034644968 RMS 0.008059732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042888857 RMS 0.004803830 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= -1.40D-06 DEPred=-2.18D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 3.9969D-01 3.4412D-02 Trust test= 6.42D-01 RLast= 1.15D-02 DXMaxT set to 2.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00294 0.00468 0.01012 0.01191 0.01811 Eigenvalues --- 0.01913 0.01999 0.02345 0.03118 0.04453 Eigenvalues --- 0.06559 0.06856 0.06896 0.07024 0.07068 Eigenvalues --- 0.09954 0.11583 0.12577 0.14486 0.14927 Eigenvalues --- 0.15957 0.15988 0.16003 0.16021 0.16091 Eigenvalues --- 0.16207 0.16341 0.16374 0.21760 0.22126 Eigenvalues --- 0.23847 0.27576 0.29278 0.30199 0.30389 Eigenvalues --- 0.32907 0.33364 0.33755 0.34013 0.34096 Eigenvalues --- 0.34125 0.34223 0.34305 0.34809 0.34875 Eigenvalues --- 0.34999 0.35061 0.35209 0.37696 0.51255 Eigenvalues --- 0.55659 1.35591 1.519761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.54181201D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77403 0.22597 Iteration 1 RMS(Cart)= 0.00059982 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000081 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 2.84788 0.00049 0.00006 0.00009 0.00015 2.84803 R2 3.21820 -0.04289 0.00000 0.00000 -0.00000 3.21820 R3 2.88766 0.00009 0.00009 0.00012 0.00021 2.88787 R4 2.08262 0.00003 0.00005 0.00001 0.00006 2.08269 R5 2.53832 -0.00056 0.00005 -0.00002 0.00003 2.53835 R6 2.05940 0.00000 0.00001 -0.00001 0.00001 2.05940 R7 2.76954 -0.00112 0.00006 -0.00011 -0.00004 2.76950 R8 2.05598 0.00001 -0.00001 0.00004 0.00003 2.05600 R9 2.53963 -0.00074 -0.00007 -0.00003 -0.00010 2.53953 R10 2.05618 -0.00000 0.00000 0.00000 0.00000 2.05618 R11 2.85392 0.00030 -0.00020 0.00007 -0.00013 2.85378 R12 2.05919 0.00001 0.00001 0.00002 0.00003 2.05922 R13 2.90212 -0.00006 -0.00015 0.00004 -0.00011 2.90200 R14 2.07239 -0.00004 0.00001 -0.00009 -0.00008 2.07231 R15 2.07015 -0.00001 -0.00002 0.00002 -0.00000 2.07015 R16 2.07335 0.00002 0.00003 0.00001 0.00004 2.07339 R17 2.07027 0.00000 0.00003 -0.00003 -0.00001 2.07027 R18 2.07122 0.00001 0.00002 -0.00000 0.00002 2.07125 R19 2.07021 0.00003 0.00005 -0.00000 0.00005 2.07026 R20 2.07419 -0.00000 -0.00001 0.00001 -0.00000 2.07419 A1 1.98180 0.00004 0.00012 0.00020 0.00032 1.98212 A2 1.88138 -0.00001 0.00012 0.00030 0.00042 1.88180 A3 1.89395 0.00003 0.00031 0.00029 0.00060 1.89456 A4 2.12247 -0.00179 0.00004 0.00016 0.00020 2.12267 A5 2.05867 0.00092 -0.00006 -0.00004 -0.00010 2.05858 A6 2.10056 0.00089 0.00004 -0.00016 -0.00012 2.10044 A7 2.11928 -0.00344 0.00005 -0.00004 0.00001 2.11929 A8 2.10177 0.00173 0.00000 0.00005 0.00005 2.10182 A9 2.06213 0.00171 -0.00005 -0.00002 -0.00007 2.06207 A10 2.12521 -0.00350 -0.00003 -0.00003 -0.00005 2.12516 A11 2.06107 0.00175 0.00004 -0.00003 0.00002 2.06108 A12 2.09635 0.00176 -0.00002 0.00004 0.00002 2.09637 A13 2.13431 -0.00202 -0.00022 0.00005 -0.00016 2.13415 A14 2.09396 0.00099 0.00011 -0.00010 0.00001 2.09397 A15 2.05013 0.00105 0.00007 0.00006 0.00014 2.05027 A16 1.92906 -0.00006 -0.00034 0.00002 -0.00032 1.92874 A17 1.92183 -0.00002 -0.00035 -0.00038 -0.00073 1.92110 A18 1.90247 -0.00001 -0.00027 -0.00021 -0.00049 1.90198 A19 1.95045 -0.00002 -0.00025 0.00022 -0.00002 1.95042 A20 1.92658 0.00003 0.00005 0.00007 0.00012 1.92670 A21 1.93493 -0.00002 -0.00004 -0.00010 -0.00013 1.93479 A22 1.87817 0.00000 0.00008 -0.00009 -0.00001 1.87816 A23 1.89320 0.00002 0.00007 -0.00005 0.00002 1.89323 A24 1.87805 0.00000 0.00010 -0.00008 0.00002 1.87807 A25 1.94514 0.00001 -0.00002 0.00008 0.00006 1.94519 A26 1.95053 0.00003 0.00006 0.00009 0.00015 1.95068 A27 1.92744 -0.00001 -0.00005 0.00002 -0.00003 1.92741 A28 1.88561 -0.00002 0.00000 -0.00009 -0.00009 1.88552 A29 1.87772 -0.00001 -0.00002 -0.00004 -0.00006 1.87766 A30 1.87432 -0.00001 0.00002 -0.00006 -0.00004 1.87429 D1 2.75465 -0.00019 -0.00044 0.00009 -0.00034 2.75431 D2 -0.44530 0.00014 0.00004 -0.00071 -0.00067 -0.44597 D3 -1.42986 -0.00013 0.00011 0.00079 0.00091 -1.42895 D4 1.65338 0.00020 0.00059 -0.00001 0.00058 1.65396 D5 3.12855 0.00001 -0.00032 0.00001 -0.00030 3.12825 D6 -1.04284 0.00001 -0.00029 0.00001 -0.00028 -1.04312 D7 1.04248 0.00002 -0.00025 0.00000 -0.00025 1.04223 D8 1.03701 -0.00003 -0.00076 -0.00070 -0.00146 1.03554 D9 -3.13439 -0.00002 -0.00073 -0.00070 -0.00144 -3.13582 D10 -1.04907 -0.00002 -0.00070 -0.00071 -0.00141 -1.05047 D11 -0.06082 0.00039 0.00034 -0.00064 -0.00030 -0.06112 D12 3.08059 0.00065 0.00023 -0.00035 -0.00012 3.08047 D13 3.14051 0.00006 -0.00015 0.00018 0.00003 3.14054 D14 -0.00126 0.00032 -0.00026 0.00047 0.00021 -0.00105 D15 -0.24729 0.00086 -0.00022 0.00020 -0.00002 -0.24731 D16 2.93026 0.00063 -0.00012 0.00050 0.00039 2.93065 D17 2.89448 0.00061 -0.00011 -0.00008 -0.00020 2.89428 D18 -0.21115 0.00037 -0.00001 0.00022 0.00021 -0.21095 D19 -0.04003 0.00036 -0.00017 0.00038 0.00021 -0.03982 D20 -3.07401 0.00007 0.00019 0.00020 0.00039 -3.07362 D21 3.06489 0.00060 -0.00027 0.00007 -0.00020 3.06469 D22 0.03091 0.00031 0.00009 -0.00011 -0.00002 0.03088 D23 -1.67444 -0.00018 0.00035 -0.00111 -0.00076 -1.67520 D24 2.50579 -0.00012 0.00114 -0.00062 0.00053 2.50632 D25 1.36211 0.00011 0.00001 -0.00095 -0.00094 1.36116 D26 -0.74085 0.00017 0.00080 -0.00045 0.00035 -0.74050 D27 -3.05387 0.00003 0.00045 -0.00110 -0.00066 -3.05453 D28 -0.96434 0.00003 0.00042 -0.00102 -0.00060 -0.96494 D29 1.11500 0.00004 0.00055 -0.00112 -0.00058 1.11442 D30 -0.93939 -0.00004 -0.00038 -0.00169 -0.00207 -0.94146 D31 1.15014 -0.00004 -0.00041 -0.00161 -0.00202 1.14812 D32 -3.05370 -0.00003 -0.00028 -0.00171 -0.00200 -3.05570 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-3.266497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056398 0.046155 0.018413 2 6 0 -0.013059 0.071053 1.524695 3 6 0 1.149977 0.046084 2.196266 4 6 0 2.432470 -0.082964 1.498834 5 6 0 2.502453 -0.459201 0.210614 6 6 0 1.275428 -0.822657 -0.591187 7 6 0 1.063288 -2.343607 -0.590436 8 1 0 0.229952 -2.637579 -1.237890 9 1 0 1.963002 -2.855281 -0.954481 10 1 0 0.861420 -2.708751 0.422540 11 1 0 1.386875 -0.478678 -1.626479 12 1 0 3.473406 -0.607309 -0.261348 13 1 0 3.343801 0.102078 2.063780 14 1 0 1.161283 0.121994 3.281546 15 1 0 -0.956754 0.166670 2.061295 16 6 0 -1.386452 -0.451112 -0.546442 17 1 0 -1.384806 -0.442386 -1.642463 18 1 0 -1.612403 -1.470814 -0.215762 19 1 0 -2.209820 0.192539 -0.210986 20 1 0 0.114839 1.073862 -0.340951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507111 0.000000 3 C 2.489656 1.343236 0.000000 4 C 2.898755 2.450511 1.465555 0.000000 5 C 2.615348 2.887175 2.455060 1.343861 0.000000 6 C 1.703000 2.633605 2.922387 2.500816 1.510157 7 C 2.708386 3.385688 3.672035 3.369007 2.502770 8 H 2.977033 3.876548 4.454428 4.343593 3.465221 9 H 3.666447 4.314460 4.359603 3.731607 2.718391 10 H 2.931760 3.115569 3.289147 3.243665 2.792557 11 H 2.250369 3.491693 3.865860 3.319253 2.149373 12 H 3.600667 3.975622 3.444578 2.111096 1.089695 13 H 3.968376 3.400013 2.198534 1.088085 2.111190 14 H 3.483753 2.113811 1.087990 2.199087 3.401051 15 H 2.235740 1.089790 2.114492 3.444636 3.972764 16 C 1.528195 2.539385 3.768704 4.347741 3.961916 17 H 2.182166 3.489442 4.625967 4.956665 4.306386 18 H 2.185677 2.822135 3.968577 4.607273 4.258779 19 H 2.170548 2.802340 4.135765 4.954821 4.775776 20 H 1.102110 2.121938 2.926655 3.177180 2.890538 6 7 8 9 10 6 C 0.000000 7 C 1.535673 0.000000 8 H 2.192074 1.095475 0.000000 9 H 2.176304 1.097190 1.769513 0.000000 10 H 2.180916 1.095537 1.777877 1.769504 0.000000 11 H 1.096618 2.157789 2.479986 2.536089 3.073729 12 H 2.232997 2.988595 3.949130 2.795556 3.421438 13 H 3.490294 4.269306 5.301208 4.445501 4.093488 14 H 3.987913 4.591408 5.376609 5.239355 4.034469 15 H 3.605145 4.172977 4.489623 5.172241 3.776152 16 C 2.688057 3.095916 2.805619 4.143111 3.329983 17 H 2.885591 3.273311 2.754995 4.183683 3.800813 18 H 2.983391 2.839273 2.408394 3.904610 2.838964 19 H 3.649950 4.158035 3.875125 5.220579 4.272161 20 H 2.237492 3.555403 3.820020 4.385236 3.930454 11 12 13 14 15 11 H 0.000000 12 H 2.496746 0.000000 13 H 4.217208 2.434388 0.000000 14 H 4.949788 4.293005 2.499347 0.000000 15 H 4.416871 5.061624 4.301041 2.444809 0.000000 16 C 2.976337 4.870718 5.430891 4.633886 2.714146 17 H 2.771965 5.053405 6.032612 5.571980 3.777830 18 H 3.459787 5.158796 5.677522 4.739360 2.880316 19 H 3.923056 5.739456 6.002121 4.854595 2.595016 20 H 2.383493 3.756681 4.141653 3.888905 2.782462 16 17 18 19 20 16 C 0.000000 17 H 1.096057 0.000000 18 H 1.095534 1.773398 0.000000 19 H 1.097613 1.770001 1.767392 0.000000 20 H 2.149802 2.498375 3.078053 2.489510 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): 2.7636280 2.0661484 1.4031151 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 365.0737280940 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000145 0.000116 0.000045 Rot= 1.000000 0.000009 0.000003 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) = -312.038559067 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 0.034518669 -0.022543225 -0.015798873 2 6 -0.000020134 0.000028418 -0.000015385 3 6 0.000009087 -0.000005890 0.000001755 4 6 -0.000000879 -0.000001297 0.000004588 5 6 -0.000002779 -0.000002094 -0.000008410 6 6 -0.034493758 0.022493519 0.015790385 7 6 0.000003370 0.000015333 0.000012022 8 1 0.000003322 0.000005631 -0.000001780 9 1 0.000004749 0.000000960 -0.000002360 10 1 -0.000005745 -0.000006139 0.000004872 11 1 -0.000001208 0.000010349 -0.000005513 12 1 -0.000000641 -0.000002276 0.000000696 13 1 0.000002811 -0.000001601 -0.000002773 14 1 -0.000006051 -0.000003240 -0.000002299 15 1 -0.000004918 -0.000006619 0.000003417 16 6 -0.000001332 0.000014809 0.000010470 17 1 0.000003973 0.000002778 -0.000001638 18 1 0.000000450 -0.000002175 0.000000818 19 1 -0.000002039 0.000001133 -0.000000736 20 1 -0.000006947 0.000001627 0.000010744 ------------------------------------------------------------------- Cartesian Forces: Max 0.034518669 RMS 0.008056526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042884822 RMS 0.004803264 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= -2.89D-07 DEPred=-3.27D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 5.09D-03 DXMaxT set to 2.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00295 0.00484 0.01027 0.01184 0.01811 Eigenvalues --- 0.01965 0.02000 0.02344 0.03121 0.04907 Eigenvalues --- 0.06621 0.06870 0.06894 0.07028 0.07062 Eigenvalues --- 0.09875 0.11598 0.12583 0.14448 0.15048 Eigenvalues --- 0.15981 0.15992 0.16003 0.16018 0.16114 Eigenvalues --- 0.16213 0.16364 0.16371 0.21759 0.22238 Eigenvalues --- 0.23793 0.27502 0.29290 0.30012 0.30641 Eigenvalues --- 0.32918 0.33443 0.33782 0.33999 0.34099 Eigenvalues --- 0.34115 0.34233 0.34267 0.34808 0.34887 Eigenvalues --- 0.35016 0.35071 0.35348 0.37580 0.51235 Eigenvalues --- 0.55683 1.35879 1.515381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.91823926D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77424 0.15331 0.07245 Iteration 1 RMS(Cart)= 0.00017026 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000080 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 2.84803 0.00041 -0.00001 -0.00002 -0.00003 2.84799 R2 3.21820 -0.04288 0.00000 0.00000 -0.00000 3.21820 R3 2.88787 -0.00001 -0.00002 -0.00000 -0.00002 2.88785 R4 2.08269 -0.00000 0.00000 -0.00000 0.00000 2.08269 R5 2.53835 -0.00061 0.00001 0.00000 0.00001 2.53836 R6 2.05940 0.00001 0.00000 0.00001 0.00001 2.05942 R7 2.76950 -0.00110 0.00003 -0.00001 0.00002 2.76952 R8 2.05600 -0.00000 -0.00001 0.00000 -0.00001 2.05600 R9 2.53953 -0.00065 -0.00000 0.00000 0.00000 2.53953 R10 2.05618 0.00000 -0.00000 0.00000 0.00000 2.05618 R11 2.85378 0.00038 -0.00003 -0.00000 -0.00004 2.85375 R12 2.05922 -0.00000 -0.00000 0.00000 -0.00000 2.05922 R13 2.90200 -0.00002 -0.00002 -0.00003 -0.00005 2.90195 R14 2.07231 0.00001 0.00002 0.00000 0.00002 2.07233 R15 2.07015 -0.00000 -0.00001 0.00000 -0.00000 2.07014 R16 2.07339 0.00000 0.00000 0.00001 0.00001 2.07340 R17 2.07027 0.00001 0.00001 0.00001 0.00002 2.07029 R18 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R19 2.07026 0.00000 0.00001 0.00001 0.00001 2.07027 R20 2.07419 0.00000 -0.00000 0.00001 0.00000 2.07419 A1 1.98212 -0.00001 -0.00003 -0.00001 -0.00004 1.98208 A2 1.88180 -0.00000 -0.00006 -0.00006 -0.00012 1.88169 A3 1.89456 -0.00000 -0.00004 -0.00002 -0.00006 1.89450 A4 2.12267 -0.00189 -0.00003 -0.00000 -0.00003 2.12263 A5 2.05858 0.00096 0.00000 0.00003 0.00003 2.05861 A6 2.10044 0.00094 0.00004 -0.00002 0.00002 2.10046 A7 2.11929 -0.00346 0.00001 -0.00001 0.00001 2.11930 A8 2.10182 0.00172 -0.00001 -0.00002 -0.00003 2.10179 A9 2.06207 0.00174 -0.00000 0.00002 0.00002 2.06209 A10 2.12516 -0.00348 0.00000 -0.00000 0.00000 2.12516 A11 2.06108 0.00173 0.00001 0.00002 0.00003 2.06111 A12 2.09637 0.00176 -0.00001 -0.00002 -0.00003 2.09634 A13 2.13415 -0.00193 -0.00003 0.00002 -0.00001 2.13414 A14 2.09397 0.00096 0.00003 -0.00003 0.00001 2.09398 A15 2.05027 0.00100 -0.00001 0.00000 -0.00001 2.05026 A16 1.92874 -0.00002 -0.00004 0.00001 -0.00003 1.92871 A17 1.92110 0.00000 0.00005 -0.00002 0.00003 1.92113 A18 1.90198 0.00001 0.00002 0.00008 0.00010 1.90208 A19 1.95042 -0.00001 -0.00007 0.00001 -0.00006 1.95036 A20 1.92670 -0.00000 -0.00001 0.00000 -0.00001 1.92669 A21 1.93479 0.00001 0.00002 0.00003 0.00005 1.93485 A22 1.87816 0.00000 0.00003 -0.00003 0.00000 1.87816 A23 1.89323 -0.00000 0.00002 -0.00002 -0.00000 1.89323 A24 1.87807 0.00000 0.00003 -0.00001 0.00002 1.87809 A25 1.94519 -0.00001 -0.00002 -0.00001 -0.00003 1.94517 A26 1.95068 -0.00000 -0.00002 0.00002 0.00001 1.95068 A27 1.92741 0.00000 -0.00001 0.00002 0.00001 1.92742 A28 1.88552 0.00000 0.00002 -0.00002 0.00001 1.88553 A29 1.87766 0.00000 0.00001 -0.00001 0.00000 1.87766 A30 1.87429 0.00000 0.00002 -0.00001 0.00001 1.87429 D1 2.75431 -0.00016 -0.00006 0.00007 0.00001 2.75431 D2 -0.44597 0.00018 0.00017 0.00013 0.00030 -0.44567 D3 -1.42895 -0.00017 -0.00017 -0.00001 -0.00018 -1.42912 D4 1.65396 0.00017 0.00006 0.00006 0.00012 1.65408 D5 3.12825 -0.00001 -0.00003 -0.00018 -0.00021 3.12804 D6 -1.04312 -0.00001 -0.00003 -0.00019 -0.00022 -1.04334 D7 1.04223 -0.00001 -0.00002 -0.00018 -0.00020 1.04203 D8 1.03554 0.00001 0.00009 -0.00008 0.00001 1.03555 D9 -3.13582 0.00001 0.00009 -0.00009 -0.00000 -3.13583 D10 -1.05047 0.00001 0.00009 -0.00008 0.00002 -1.05046 D11 -0.06112 0.00041 0.00018 -0.00000 0.00018 -0.06095 D12 3.08047 0.00067 0.00010 0.00007 0.00017 3.08064 D13 3.14054 0.00006 -0.00005 -0.00007 -0.00012 3.14042 D14 -0.00105 0.00032 -0.00013 0.00000 -0.00013 -0.00117 D15 -0.24731 0.00088 -0.00007 0.00000 -0.00006 -0.24737 D16 2.93065 0.00063 -0.00012 0.00007 -0.00006 2.93059 D17 2.89428 0.00063 0.00001 -0.00007 -0.00006 2.89422 D18 -0.21095 0.00038 -0.00005 -0.00001 -0.00006 -0.21100 D19 -0.03982 0.00037 -0.00010 0.00003 -0.00007 -0.03988 D20 -3.07362 0.00007 -0.00003 0.00007 0.00004 -3.07358 D21 3.06469 0.00062 -0.00004 -0.00003 -0.00007 3.06462 D22 0.03088 0.00032 0.00003 0.00001 0.00004 0.03093 D23 -1.67520 -0.00015 0.00029 -0.00012 0.00017 -1.67503 D24 2.50632 -0.00015 0.00025 -0.00021 0.00004 2.50636 D25 1.36116 0.00015 0.00021 -0.00016 0.00006 1.36122 D26 -0.74050 0.00015 0.00018 -0.00025 -0.00007 -0.74057 D27 -3.05453 0.00000 0.00029 0.00005 0.00034 -3.05419 D28 -0.96494 -0.00000 0.00027 0.00002 0.00029 -0.96465 D29 1.11442 0.00000 0.00031 0.00004 0.00034 1.11477 D30 -0.94146 0.00000 0.00035 0.00008 0.00042 -0.94104 D31 1.14812 -0.00000 0.00032 0.00005 0.00038 1.14850 D32 -3.05570 0.00000 0.00036 0.00007 0.00043 -3.05527 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.312502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0004 ! ! R2 R(1,6) 1.703 -DE/DX = -0.0429 ! ! R3 R(1,16) 1.5282 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1021 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = -0.0006 ! ! R6 R(2,15) 1.0898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4656 -DE/DX = -0.0011 ! ! R8 R(3,14) 1.088 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = -0.0006 ! ! R10 R(4,13) 1.0881 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5102 -DE/DX = 0.0004 ! ! R12 R(5,12) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5357 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0966 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0955 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0961 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.5671 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.8193 -DE/DX = 0.0 ! ! A3 A(16,1,20) 108.55 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6199 -DE/DX = -0.0019 ! ! A5 A(1,2,15) 117.9477 -DE/DX = 0.001 ! ! A6 A(3,2,15) 120.3464 -DE/DX = 0.0009 ! ! A7 A(2,3,4) 121.4266 -DE/DX = -0.0035 ! ! A8 A(2,3,14) 120.4256 -DE/DX = 0.0017 ! ! A9 A(4,3,14) 118.1478 -DE/DX = 0.0017 ! ! A10 A(3,4,5) 121.7627 -DE/DX = -0.0035 ! ! A11 A(3,4,13) 118.0913 -DE/DX = 0.0017 ! ! A12 A(5,4,13) 120.1131 -DE/DX = 0.0018 ! ! A13 A(4,5,6) 122.2777 -DE/DX = -0.0019 ! ! A14 A(4,5,12) 119.9759 -DE/DX = 0.001 ! ! A15 A(6,5,12) 117.4716 -DE/DX = 0.001 ! ! A16 A(5,6,7) 110.5086 -DE/DX = 0.0 ! ! A17 A(5,6,11) 110.0707 -DE/DX = 0.0 ! ! A18 A(7,6,11) 108.9757 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7511 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.3918 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.8555 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6106 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4739 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6053 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.4515 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7655 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4324 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0324 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.582 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3888 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 157.8102 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -25.5521 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -81.8727 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 94.765 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 179.2355 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.7662 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.7155 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 59.3323 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -179.6694 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -60.1877 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.5021 -DE/DX = 0.0004 ! ! D12 D(1,2,3,14) 176.4981 -DE/DX = 0.0007 ! ! D13 D(15,2,3,4) 179.9397 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -0.0601 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -14.1698 -DE/DX = 0.0009 ! ! D16 D(2,3,4,13) 167.9139 -DE/DX = 0.0006 ! ! D17 D(14,3,4,5) 165.8301 -DE/DX = 0.0006 ! ! D18 D(14,3,4,13) -12.0863 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) -2.2813 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -176.1055 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 175.5937 -DE/DX = 0.0006 ! ! D22 D(13,4,5,12) 1.7695 -DE/DX = 0.0003 ! ! D23 D(4,5,6,7) -95.9819 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 143.6014 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 77.989 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -42.4277 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) -175.0115 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -55.287 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 63.8517 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -53.9419 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 65.7826 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -175.0787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02453545 RMS(Int)= 0.00173969 Iteration 2 RMS(Cart)= 0.00009037 RMS(Int)= 0.00173863 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00173863 Iteration 1 RMS(Cart)= 0.00067808 RMS(Int)= 0.00004808 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00004872 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077320 0.053060 0.019420 2 6 0 -0.021174 0.079679 1.524752 3 6 0 1.145268 0.050310 2.191703 4 6 0 2.430589 -0.086237 1.498190 5 6 0 2.513549 -0.467680 0.211477 6 6 0 1.298702 -0.834741 -0.606184 7 6 0 1.087332 -2.355766 -0.602607 8 1 0 0.263726 -2.652656 -1.261084 9 1 0 1.992540 -2.868350 -0.951456 10 1 0 0.870784 -2.717127 0.408705 11 1 0 1.424743 -0.494572 -1.641074 12 1 0 3.490192 -0.618149 -0.247827 13 1 0 3.338583 0.098350 2.068634 14 1 0 1.157513 0.129161 3.276759 15 1 0 -0.960951 0.180869 2.067188 16 6 0 -1.414587 -0.438237 -0.533476 17 1 0 -1.422232 -0.430741 -1.629483 18 1 0 -1.642752 -1.456442 -0.199696 19 1 0 -2.231870 0.209869 -0.191767 20 1 0 0.095869 1.079501 -0.342618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506614 0.000000 3 C 2.492698 1.343977 0.000000 4 C 2.914751 2.457515 1.466853 0.000000 5 C 2.649652 2.906736 2.462072 1.344623 0.000000 6 C 1.753000 2.668169 2.938543 2.503961 1.509688 7 C 2.746957 3.418455 3.687917 3.371714 2.502339 8 H 3.012790 3.912507 4.472682 4.346884 3.464717 9 H 3.709657 4.344828 4.372173 3.732667 2.717918 10 H 2.953706 3.140586 3.303503 3.246776 2.792416 11 H 2.305068 3.527449 3.881390 3.321663 2.148992 12 H 3.639929 3.994833 3.449176 2.110513 1.089694 13 H 3.983682 3.403546 2.197290 1.088086 2.109527 14 H 3.484374 2.112175 1.087986 2.197824 3.404557 15 H 2.233941 1.089797 2.113932 3.449297 3.992045 16 C 1.528185 2.538924 3.770695 4.363135 3.998258 17 H 2.182139 3.488938 4.628707 4.974460 4.345212 18 H 2.185677 2.821862 3.970158 4.620865 4.292034 19 H 2.170547 2.801886 4.136599 4.968115 4.810476 20 H 1.102111 2.121418 2.929720 3.193500 2.923348 6 7 8 9 10 6 C 0.000000 7 C 1.535646 0.000000 8 H 2.192005 1.095473 0.000000 9 H 2.176279 1.097196 1.769517 0.000000 10 H 2.180938 1.095549 1.777884 1.769531 0.000000 11 H 1.096630 2.157847 2.479855 2.536294 3.073795 12 H 2.231134 2.986456 3.946643 2.793109 3.420240 13 H 3.490906 4.269233 5.301868 4.442306 4.095401 14 H 4.003285 4.607524 5.397164 5.249776 4.050840 15 H 3.644779 4.213999 4.539394 5.208940 3.808439 16 C 2.743071 3.152982 2.872247 4.205790 3.362137 17 H 2.934934 3.325373 2.813375 4.249979 3.826185 18 H 3.033793 2.902496 2.488400 3.971647 2.877038 19 H 3.705117 4.215255 3.945312 5.281875 4.307475 20 H 2.276092 3.584920 3.847175 4.421942 3.947071 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 H 4.216192 2.429475 0.000000 14 H 4.964427 4.292152 2.493508 0.000000 15 H 4.460825 5.080394 4.300326 2.440006 0.000000 16 C 3.048236 4.916383 5.445321 4.632012 2.711555 17 H 2.847714 5.106467 6.051559 5.571336 3.775212 18 H 3.523109 5.201170 5.690027 4.737232 2.878264 19 H 3.995941 5.781933 6.012636 4.850269 2.592095 20 H 2.435077 3.796371 4.158364 3.889747 2.780571 16 17 18 19 20 16 C 0.000000 17 H 1.096059 0.000000 18 H 1.095541 1.773410 0.000000 19 H 1.097615 1.770006 1.767403 0.000000 20 H 2.149752 2.498295 3.078025 2.489455 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): 2.7091141 2.0590653 1.3840735 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 363.4277591309 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-13362/557159/Gau-28195.chk" B after Tr= -0.001179 -0.000774 -0.002414 Rot= 1.000000 -0.000016 -0.000101 -0.000088 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) = -312.033840801 A.U. after 10 cycles NFock= 10 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 0.039455906 -0.023759191 -0.017795680 2 6 0.001758274 -0.000463505 -0.000748989 3 6 0.000012401 -0.000065560 -0.000574182 4 6 -0.000472202 -0.000042410 -0.000409093 5 6 -0.001558791 0.000547509 0.001111421 6 6 -0.039277124 0.023849669 0.018704502 7 6 -0.000918264 0.000950245 0.000257687 8 1 -0.000271556 0.000086167 -0.000053179 9 1 0.000159425 -0.000059920 -0.000086056 10 1 0.000074818 0.000011913 -0.000038003 11 1 -0.001779801 0.001310767 0.000644162 12 1 0.000104849 -0.000130790 -0.000049931 13 1 0.000008854 0.000033781 0.000086440 14 1 0.000065245 -0.000023889 0.000056475 15 1 -0.000111277 -0.000036226 0.000022442 16 6 0.002043543 -0.001495687 -0.000924484 17 1 -0.000080510 0.000004451 0.000062489 18 1 0.000030054 -0.000250947 -0.000045448 19 1 0.000147775 0.000163082 0.000213513 20 1 0.000608382 -0.000629459 -0.000434087 ------------------------------------------------------------------- Cartesian Forces: Max 0.039455906 RMS 0.009058666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053669962 RMS 0.006062057 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 --- 0.00295 0.00484 0.01027 0.01184 0.01811 Eigenvalues --- 0.01965 0.02000 0.02344 0.03120 0.04907 Eigenvalues --- 0.06621 0.06870 0.06894 0.07028 0.07062 Eigenvalues --- 0.09875 0.11598 0.12583 0.14447 0.15048 Eigenvalues --- 0.15981 0.15992 0.16003 0.16018 0.16114 Eigenvalues --- 0.16213 0.16364 0.16371 0.21756 0.22236 Eigenvalues --- 0.23793 0.27503 0.29290 0.30013 0.30643 Eigenvalues --- 0.32918 0.33443 0.33782 0.33999 0.34099 Eigenvalues --- 0.34115 0.34233 0.34267 0.34808 0.34887 Eigenvalues --- 0.35016 0.35071 0.35348 0.37579 0.51235 Eigenvalues --- 0.55675 1.35832 1.515161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.14835124D-04 EMin= 2.95173066D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02164475 RMS(Int)= 0.00014487 Iteration 2 RMS(Cart)= 0.00020361 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002715 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84709 -0.00026 0.00000 -0.00450 -0.00450 2.84258 R2 3.31269 -0.05367 0.00000 0.00000 0.00000 3.31269 R3 2.88785 -0.00111 0.00000 -0.00377 -0.00377 2.88408 R4 2.08269 -0.00035 0.00000 -0.00184 -0.00184 2.08085 R5 2.53975 -0.00123 0.00000 -0.00123 -0.00123 2.53851 R6 2.05942 0.00010 0.00000 0.00075 0.00075 2.06017 R7 2.77195 -0.00200 0.00000 -0.00253 -0.00253 2.76942 R8 2.05600 0.00006 0.00000 0.00012 0.00012 2.05611 R9 2.54097 -0.00119 0.00000 -0.00144 -0.00144 2.53953 R10 2.05618 0.00006 0.00000 0.00014 0.00014 2.05632 R11 2.85290 0.00001 0.00000 -0.00409 -0.00409 2.84880 R12 2.05922 0.00013 0.00000 0.00078 0.00078 2.06000 R13 2.90195 -0.00085 0.00000 -0.00530 -0.00530 2.89665 R14 2.07233 -0.00041 0.00000 -0.00101 -0.00101 2.07132 R15 2.07014 0.00021 0.00000 -0.00010 -0.00010 2.07005 R16 2.07340 0.00019 0.00000 0.00088 0.00088 2.07428 R17 2.07029 -0.00005 0.00000 0.00015 0.00015 2.07043 R18 2.07125 -0.00006 0.00000 -0.00021 -0.00021 2.07104 R19 2.07027 0.00021 0.00000 0.00010 0.00010 2.07038 R20 2.07419 0.00005 0.00000 0.00075 0.00075 2.07494 A1 1.98208 0.00260 0.00000 0.00573 0.00566 1.98774 A2 1.88169 -0.00053 0.00000 0.00898 0.00888 1.89056 A3 1.89450 0.00050 0.00000 0.00786 0.00776 1.90226 A4 2.12679 -0.00261 0.00000 0.00226 0.00226 2.12905 A5 2.05649 0.00120 0.00000 -0.00064 -0.00064 2.05585 A6 2.09839 0.00141 0.00000 -0.00140 -0.00140 2.09699 A7 2.12693 -0.00474 0.00000 -0.00020 -0.00021 2.12672 A8 2.09798 0.00244 0.00000 0.00019 0.00019 2.09817 A9 2.05828 0.00230 0.00000 0.00001 0.00001 2.05829 A10 2.13282 -0.00478 0.00000 -0.00052 -0.00052 2.13229 A11 2.05732 0.00233 0.00000 0.00024 0.00024 2.05756 A12 2.09246 0.00245 0.00000 0.00018 0.00018 2.09264 A13 2.13840 -0.00254 0.00000 0.00245 0.00245 2.14084 A14 2.09187 0.00136 0.00000 -0.00155 -0.00155 2.09033 A15 2.04807 0.00118 0.00000 -0.00093 -0.00093 2.04713 A16 1.92871 0.00209 0.00000 0.00779 0.00772 1.93643 A17 1.92113 0.00014 0.00000 0.00617 0.00606 1.92719 A18 1.90208 0.00016 0.00000 0.00846 0.00837 1.91045 A19 1.95036 -0.00019 0.00000 -0.00014 -0.00014 1.95022 A20 1.92669 0.00001 0.00000 0.00059 0.00059 1.92728 A21 1.93485 0.00002 0.00000 0.00029 0.00029 1.93513 A22 1.87816 0.00012 0.00000 -0.00012 -0.00012 1.87803 A23 1.89323 0.00005 0.00000 0.00021 0.00021 1.89343 A24 1.87809 0.00000 0.00000 -0.00087 -0.00087 1.87722 A25 1.94517 0.00018 0.00000 0.00058 0.00058 1.94575 A26 1.95068 0.00004 0.00000 -0.00018 -0.00018 1.95050 A27 1.92742 -0.00045 0.00000 0.00006 0.00006 1.92748 A28 1.88553 -0.00007 0.00000 0.00046 0.00046 1.88599 A29 1.87766 0.00012 0.00000 -0.00047 -0.00047 1.87719 A30 1.87429 0.00018 0.00000 -0.00050 -0.00050 1.87380 D1 2.75467 -0.00207 0.00000 -0.02665 -0.02667 2.72800 D2 -0.44603 -0.00193 0.00000 -0.02233 -0.02235 -0.46838 D3 -1.42877 -0.00017 0.00000 -0.00694 -0.00691 -1.43568 D4 1.65372 -0.00003 0.00000 -0.00261 -0.00259 1.65113 D5 3.12804 0.00056 0.00000 0.00157 0.00159 3.12963 D6 -1.04334 0.00063 0.00000 0.00245 0.00247 -1.04087 D7 1.04203 0.00059 0.00000 0.00175 0.00177 1.04380 D8 1.03555 -0.00078 0.00000 -0.01890 -0.01892 1.01663 D9 -3.13583 -0.00071 0.00000 -0.01802 -0.01804 3.12932 D10 -1.05046 -0.00075 0.00000 -0.01872 -0.01874 -1.06920 D11 -0.06180 -0.00110 0.00000 -0.00058 -0.00058 -0.06237 D12 3.07923 -0.00057 0.00000 0.00288 0.00288 3.08211 D13 3.14030 -0.00123 0.00000 -0.00503 -0.00503 3.13527 D14 -0.00186 -0.00070 0.00000 -0.00157 -0.00157 -0.00343 D15 -0.24926 -0.00017 0.00000 0.00151 0.00151 -0.24774 D16 2.92924 -0.00012 0.00000 0.00440 0.00440 2.93364 D17 2.89288 -0.00069 0.00000 -0.00187 -0.00187 2.89102 D18 -0.21181 -0.00064 0.00000 0.00102 0.00103 -0.21078 D19 -0.04068 -0.00034 0.00000 0.00437 0.00437 -0.03631 D20 -3.07372 -0.00035 0.00000 0.00478 0.00478 -3.06894 D21 3.06329 -0.00040 0.00000 0.00142 0.00142 3.06471 D22 0.03025 -0.00041 0.00000 0.00184 0.00184 0.03209 D23 -1.67471 0.00024 0.00000 -0.01495 -0.01493 -1.68965 D24 2.50668 -0.00139 0.00000 -0.03452 -0.03453 2.47214 D25 1.36090 0.00027 0.00000 -0.01540 -0.01538 1.34552 D26 -0.74089 -0.00136 0.00000 -0.03496 -0.03498 -0.77587 D27 -3.05419 -0.00090 0.00000 -0.00729 -0.00731 -3.06150 D28 -0.96465 -0.00086 0.00000 -0.00714 -0.00716 -0.97181 D29 1.11477 -0.00084 0.00000 -0.00766 -0.00768 1.10709 D30 -0.94104 0.00069 0.00000 0.01069 0.01071 -0.93033 D31 1.14850 0.00072 0.00000 0.01084 0.01086 1.15936 D32 -3.05527 0.00074 0.00000 0.01032 0.01034 -3.04493 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.064246 0.001800 NO RMS Displacement 0.021648 0.001200 NO Predicted change in Energy=-1.584931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075473 0.061053 0.023825 2 6 0 -0.017610 0.096111 1.526533 3 6 0 1.147268 0.063118 2.194732 4 6 0 2.431104 -0.086574 1.504021 5 6 0 2.511838 -0.475072 0.220077 6 6 0 1.298126 -0.831872 -0.599810 7 6 0 1.072927 -2.348011 -0.614356 8 1 0 0.242686 -2.628588 -1.271566 9 1 0 1.971327 -2.865279 -0.975147 10 1 0 0.859346 -2.720662 0.393569 11 1 0 1.411271 -0.469613 -1.628104 12 1 0 3.488572 -0.639417 -0.235241 13 1 0 3.340125 0.091348 2.075086 14 1 0 1.158771 0.145678 3.279584 15 1 0 -0.957217 0.202608 2.069049 16 6 0 -1.398814 -0.457899 -0.531794 17 1 0 -1.402534 -0.455422 -1.627734 18 1 0 -1.608775 -1.478670 -0.193751 19 1 0 -2.230347 0.175871 -0.196352 20 1 0 0.095914 1.081389 -0.353064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504230 0.000000 3 C 2.491573 1.343324 0.000000 4 C 2.914739 2.455623 1.465512 0.000000 5 C 2.649551 2.903650 2.459871 1.343860 0.000000 6 C 1.753000 2.667142 2.938236 2.503041 1.507521 7 C 2.744027 3.427303 3.702708 3.383233 2.504924 8 H 3.002237 3.914217 4.480934 4.353721 3.465787 9 H 3.708201 4.357075 4.393486 3.752182 2.726500 10 H 2.957792 3.160201 3.328140 3.262200 2.793475 11 H 2.284925 3.509057 3.868795 3.316170 2.151058 12 H 3.641454 3.992262 3.446742 2.109243 1.090107 13 H 3.984332 3.402252 2.196301 1.088159 2.109016 14 H 3.482884 2.111757 1.088049 2.196678 3.402455 15 H 2.231692 1.090195 2.112844 3.447260 3.989021 16 C 1.526190 2.539953 3.766688 4.353240 3.982311 17 H 2.180708 3.488783 4.624027 4.963942 4.328638 18 H 2.183827 2.823317 3.959512 4.597933 4.261211 19 H 2.169134 2.805512 4.139840 4.968830 4.804733 20 H 1.101138 2.125216 2.938280 3.204063 2.930487 6 7 8 9 10 6 C 0.000000 7 C 1.532841 0.000000 8 H 2.189382 1.095421 0.000000 9 H 2.174585 1.097661 1.769770 0.000000 10 H 2.178728 1.095627 1.778038 1.769406 0.000000 11 H 1.096094 2.161144 2.480702 2.545433 3.075549 12 H 2.228902 2.983013 3.945446 2.793556 3.411717 13 H 3.489580 4.280626 5.309638 4.463090 4.109643 14 H 4.003089 4.624783 5.408209 5.275305 4.078559 15 H 3.644108 4.222298 4.540390 5.220673 3.827876 16 C 2.723594 3.112690 2.820226 4.165320 3.328014 17 H 2.914088 3.276696 2.748864 4.197168 3.785905 18 H 3.005546 2.850296 2.431441 3.917958 2.824732 19 H 3.691672 4.178077 3.890625 5.244919 4.275992 20 H 2.273052 3.575418 3.824802 4.413655 3.949162 11 12 13 14 15 11 H 0.000000 12 H 2.506806 0.000000 13 H 4.212929 2.427687 0.000000 14 H 4.952548 4.289328 2.492403 0.000000 15 H 4.441909 5.077774 4.298786 2.438450 0.000000 16 C 3.016391 4.899738 5.436455 4.629486 2.719496 17 H 2.813842 5.088793 6.041743 5.568067 3.781205 18 H 3.492312 5.166141 5.666056 4.728834 2.893352 19 H 3.965848 5.776871 6.016372 4.854808 2.598772 20 H 2.400312 3.805941 4.171451 3.898891 2.783518 16 17 18 19 20 16 C 0.000000 17 H 1.095949 0.000000 18 H 1.095596 1.773662 0.000000 19 H 1.098013 1.769932 1.767446 0.000000 20 H 2.153035 2.496381 3.079813 2.501202 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): 2.7207721 2.0655593 1.3850956 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 363.8010373065 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001985 0.003582 0.001855 Rot= 1.000000 0.000407 0.000141 0.000318 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) = -312.034007355 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.040494200 -0.026331897 -0.018377176 2 6 0.000041550 -0.000084438 0.000074633 3 6 0.000014268 0.000018037 -0.000004505 4 6 -0.000009463 0.000024835 0.000042905 5 6 0.000026409 -0.000017669 0.000066556 6 6 -0.040499723 0.026502795 0.018373418 7 6 -0.000104295 -0.000054001 -0.000024113 8 1 -0.000031070 -0.000018266 -0.000003307 9 1 -0.000021894 0.000015679 0.000004459 10 1 0.000019687 0.000015622 -0.000032341 11 1 -0.000082911 0.000015422 0.000029057 12 1 -0.000000210 -0.000006358 0.000002197 13 1 -0.000009386 0.000013079 0.000010430 14 1 0.000013761 0.000019268 0.000003696 15 1 0.000014659 0.000012577 -0.000014867 16 6 0.000038275 -0.000074649 -0.000069477 17 1 -0.000010903 -0.000002938 0.000004036 18 1 0.000019968 0.000005294 -0.000006217 19 1 0.000011555 -0.000005554 0.000002921 20 1 0.000075521 -0.000046838 -0.000082304 ------------------------------------------------------------------- Cartesian Forces: Max 0.040499723 RMS 0.009443830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050525706 RMS 0.005658509 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= -1.67D-04 DEPred=-1.58D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 3.9969D-01 2.3725D-01 Trust test= 1.05D+00 RLast= 7.91D-02 DXMaxT set to 2.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00484 0.01017 0.01182 0.01811 Eigenvalues --- 0.01966 0.02000 0.02343 0.03115 0.04881 Eigenvalues --- 0.06406 0.06867 0.06887 0.07027 0.07060 Eigenvalues --- 0.09969 0.11691 0.12589 0.14460 0.15060 Eigenvalues --- 0.15981 0.15992 0.16004 0.16016 0.16118 Eigenvalues --- 0.16212 0.16363 0.16371 0.21754 0.22227 Eigenvalues --- 0.23781 0.27587 0.29289 0.30058 0.30699 Eigenvalues --- 0.32731 0.33423 0.33783 0.34001 0.34101 Eigenvalues --- 0.34115 0.34231 0.34267 0.34802 0.34856 Eigenvalues --- 0.35010 0.35071 0.35247 0.37407 0.51241 Eigenvalues --- 0.55699 1.36431 1.518511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.46951349D-07 EMin= 2.95385640D-03 Quartic linear search produced a step of 0.05287. Iteration 1 RMS(Cart)= 0.00242579 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 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 2.84258 0.00053 -0.00024 0.00028 0.00004 2.84262 R2 3.31269 -0.05053 0.00000 0.00000 -0.00000 3.31269 R3 2.88408 0.00000 -0.00020 0.00015 -0.00005 2.88403 R4 2.08085 -0.00000 -0.00010 0.00005 -0.00005 2.08080 R5 2.53851 -0.00072 -0.00007 0.00005 -0.00002 2.53850 R6 2.06017 -0.00002 0.00004 -0.00008 -0.00004 2.06013 R7 2.76942 -0.00129 -0.00013 -0.00001 -0.00014 2.76927 R8 2.05611 0.00001 0.00001 0.00000 0.00001 2.05612 R9 2.53953 -0.00070 -0.00008 0.00016 0.00008 2.53961 R10 2.05632 -0.00000 0.00001 -0.00001 -0.00000 2.05632 R11 2.84880 0.00053 -0.00022 0.00041 0.00019 2.84900 R12 2.06000 0.00000 0.00004 -0.00003 0.00001 2.06001 R13 2.89665 0.00006 -0.00028 0.00046 0.00018 2.89683 R14 2.07132 -0.00003 -0.00005 -0.00006 -0.00011 2.07120 R15 2.07005 0.00003 -0.00001 0.00003 0.00003 2.07007 R16 2.07428 -0.00003 0.00005 -0.00010 -0.00006 2.07422 R17 2.07043 -0.00004 0.00001 -0.00011 -0.00010 2.07033 R18 2.07104 -0.00000 -0.00001 -0.00002 -0.00003 2.07102 R19 2.07038 -0.00001 0.00001 -0.00009 -0.00008 2.07029 R20 2.07494 -0.00001 0.00004 -0.00005 -0.00001 2.07493 A1 1.98774 0.00012 0.00030 0.00007 0.00036 1.98810 A2 1.89056 0.00002 0.00047 0.00028 0.00075 1.89131 A3 1.90226 0.00001 0.00041 -0.00013 0.00028 1.90254 A4 2.12905 -0.00221 0.00012 0.00004 0.00016 2.12921 A5 2.05585 0.00112 -0.00003 -0.00012 -0.00016 2.05569 A6 2.09699 0.00111 -0.00007 0.00001 -0.00007 2.09692 A7 2.12672 -0.00403 -0.00001 0.00006 0.00005 2.12677 A8 2.09817 0.00202 0.00001 0.00000 0.00001 2.09818 A9 2.05829 0.00200 0.00000 -0.00007 -0.00007 2.05823 A10 2.13229 -0.00404 -0.00003 0.00013 0.00010 2.13240 A11 2.05756 0.00198 0.00001 -0.00014 -0.00012 2.05744 A12 2.09264 0.00207 0.00001 0.00001 0.00002 2.09266 A13 2.14084 -0.00226 0.00013 0.00020 0.00033 2.14117 A14 2.09033 0.00112 -0.00008 -0.00002 -0.00010 2.09023 A15 2.04713 0.00117 -0.00005 -0.00008 -0.00013 2.04700 A16 1.93643 0.00028 0.00041 0.00033 0.00074 1.93717 A17 1.92719 -0.00002 0.00032 0.00004 0.00036 1.92754 A18 1.91045 -0.00007 0.00044 -0.00066 -0.00022 1.91023 A19 1.95022 0.00002 -0.00001 0.00021 0.00021 1.95043 A20 1.92728 -0.00001 0.00003 0.00001 0.00004 1.92732 A21 1.93513 -0.00001 0.00002 -0.00012 -0.00010 1.93503 A22 1.87803 -0.00000 -0.00001 -0.00000 -0.00001 1.87802 A23 1.89343 -0.00001 0.00001 -0.00004 -0.00003 1.89340 A24 1.87722 0.00000 -0.00005 -0.00007 -0.00012 1.87710 A25 1.94575 0.00002 0.00003 0.00011 0.00014 1.94589 A26 1.95050 -0.00002 -0.00001 -0.00021 -0.00022 1.95028 A27 1.92748 -0.00001 0.00000 0.00006 0.00006 1.92754 A28 1.88599 -0.00000 0.00002 -0.00001 0.00002 1.88601 A29 1.87719 -0.00000 -0.00003 0.00002 -0.00000 1.87719 A30 1.87380 0.00001 -0.00003 0.00003 0.00000 1.87380 D1 2.72800 -0.00029 -0.00141 0.00051 -0.00090 2.72710 D2 -0.46838 0.00013 -0.00118 -0.00112 -0.00230 -0.47068 D3 -1.43568 -0.00019 -0.00037 0.00060 0.00023 -1.43545 D4 1.65113 0.00024 -0.00014 -0.00103 -0.00117 1.64996 D5 3.12963 0.00006 0.00008 -0.00009 -0.00001 3.12962 D6 -1.04087 0.00005 0.00013 -0.00017 -0.00004 -1.04091 D7 1.04380 0.00005 0.00009 -0.00023 -0.00014 1.04366 D8 1.01663 -0.00006 -0.00100 -0.00041 -0.00141 1.01522 D9 3.12932 -0.00006 -0.00095 -0.00049 -0.00144 3.12788 D10 -1.06920 -0.00007 -0.00099 -0.00055 -0.00154 -1.07074 D11 -0.06237 0.00048 -0.00003 -0.00132 -0.00135 -0.06373 D12 3.08211 0.00082 0.00015 -0.00136 -0.00121 3.08091 D13 3.13527 0.00004 -0.00027 0.00035 0.00008 3.13535 D14 -0.00343 0.00039 -0.00008 0.00031 0.00023 -0.00320 D15 -0.24774 0.00112 0.00008 0.00081 0.00089 -0.24686 D16 2.93364 0.00083 0.00023 0.00076 0.00099 2.93464 D17 2.89102 0.00079 -0.00010 0.00084 0.00074 2.89176 D18 -0.21078 0.00049 0.00005 0.00080 0.00085 -0.20993 D19 -0.03631 0.00054 0.00023 0.00111 0.00134 -0.03497 D20 -3.06894 0.00011 0.00025 -0.00006 0.00020 -3.06874 D21 3.06471 0.00084 0.00008 0.00115 0.00123 3.06594 D22 0.03209 0.00041 0.00010 -0.00001 0.00009 0.03217 D23 -1.68965 -0.00018 -0.00079 -0.00222 -0.00301 -1.69266 D24 2.47214 -0.00026 -0.00183 -0.00164 -0.00347 2.46868 D25 1.34552 0.00025 -0.00081 -0.00108 -0.00189 1.34362 D26 -0.77587 0.00016 -0.00185 -0.00050 -0.00235 -0.77823 D27 -3.06150 -0.00007 -0.00039 -0.00122 -0.00161 -3.06311 D28 -0.97181 -0.00006 -0.00038 -0.00108 -0.00146 -0.97327 D29 1.10709 -0.00007 -0.00041 -0.00123 -0.00164 1.10545 D30 -0.93033 0.00004 0.00057 -0.00139 -0.00082 -0.93115 D31 1.15936 0.00005 0.00057 -0.00125 -0.00067 1.15869 D32 -3.04493 0.00004 0.00055 -0.00140 -0.00085 -3.04578 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.008144 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-9.332482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075379 0.061119 0.024337 2 6 0 -0.017423 0.097265 1.527036 3 6 0 1.147397 0.065098 2.195359 4 6 0 2.431186 -0.086374 1.505107 5 6 0 2.512008 -0.476376 0.221579 6 6 0 1.298343 -0.831669 -0.599221 7 6 0 1.071765 -2.347670 -0.616636 8 1 0 0.240482 -2.626367 -1.273352 9 1 0 1.969264 -2.865018 -0.979457 10 1 0 0.859155 -2.722109 0.390773 11 1 0 1.411338 -0.467748 -1.626880 12 1 0 3.488797 -0.642124 -0.233121 13 1 0 3.340161 0.091396 2.076289 14 1 0 1.158876 0.149570 3.280067 15 1 0 -0.956957 0.205217 2.069342 16 6 0 -1.397934 -0.459712 -0.531318 17 1 0 -1.401529 -0.457886 -1.627245 18 1 0 -1.606521 -1.480525 -0.192694 19 1 0 -2.230367 0.173117 -0.196350 20 1 0 0.095842 1.080895 -0.354060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504251 0.000000 3 C 2.491693 1.343315 0.000000 4 C 2.915013 2.455583 1.465437 0.000000 5 C 2.649977 2.903671 2.459911 1.343903 0.000000 6 C 1.753000 2.667420 2.938819 2.503396 1.507624 7 C 2.743911 3.429194 3.706007 3.385746 2.505723 8 H 3.001057 3.914953 4.483128 4.355523 3.466570 9 H 3.708159 4.359421 4.397783 3.755967 2.728125 10 H 2.958714 3.163598 3.332888 3.264984 2.793540 11 H 2.283976 3.508245 3.868217 3.315852 2.151360 12 H 3.642003 3.992296 3.446713 2.109227 1.090111 13 H 3.984637 3.402217 2.196151 1.088158 2.109064 14 H 3.482957 2.111760 1.088053 2.196572 3.402518 15 H 2.231589 1.090172 2.112776 3.447158 3.989050 16 C 1.526162 2.540247 3.766816 4.352995 3.981806 17 H 2.180771 3.489045 4.624158 4.963804 4.328310 18 H 2.183613 2.823496 3.959269 4.596657 4.259368 19 H 2.169152 2.805875 4.140197 4.969141 4.804855 20 H 1.101111 2.125766 2.938903 3.205129 2.931606 6 7 8 9 10 6 C 0.000000 7 C 1.532938 0.000000 8 H 2.189626 1.095435 0.000000 9 H 2.174677 1.097630 1.769750 0.000000 10 H 2.178701 1.095573 1.777986 1.769264 0.000000 11 H 1.096033 2.161020 2.481032 2.545062 3.075382 12 H 2.228911 2.982954 3.945991 2.794147 3.410367 13 H 3.489903 4.283283 5.311717 4.467362 4.112441 14 H 4.003893 4.629049 5.411367 5.280910 4.084654 15 H 3.644550 4.224621 4.541512 5.223436 3.832114 16 C 2.722660 3.109835 2.815922 4.162252 3.326130 17 H 2.913050 3.272582 2.742945 4.192393 3.782828 18 H 3.004083 2.846907 2.427384 3.914339 2.821616 19 H 3.691030 4.175534 3.886147 5.242177 4.274598 20 H 2.272448 3.574414 3.822278 4.412603 3.949717 11 12 13 14 15 11 H 0.000000 12 H 2.507749 0.000000 13 H 4.212655 2.427658 0.000000 14 H 4.952066 4.289267 2.492082 0.000000 15 H 4.441145 5.077800 4.298631 2.438381 0.000000 16 C 3.015349 4.899218 5.436256 4.629812 2.720298 17 H 2.812885 5.088498 6.041647 5.568338 3.781813 18 H 3.491430 5.163992 5.664705 4.729133 2.894904 19 H 3.964737 5.777094 6.016839 4.855203 2.599223 20 H 2.397686 3.807304 4.172686 3.899268 2.783537 16 17 18 19 20 16 C 0.000000 17 H 1.095935 0.000000 18 H 1.095552 1.773626 0.000000 19 H 1.098008 1.769915 1.767408 0.000000 20 H 2.153197 2.496191 3.079765 2.502036 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): 2.7208622 2.0657253 1.3844536 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 363.7884613103 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000161 0.000150 0.000367 Rot= 1.000000 0.000017 0.000024 0.000015 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) = -312.034008314 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.040563700 -0.026446361 -0.018414046 2 6 -0.000000942 0.000053533 0.000015662 3 6 -0.000009901 0.000005836 -0.000012076 4 6 0.000000803 -0.000001026 -0.000019860 5 6 -0.000010045 -0.000002289 0.000003696 6 6 -0.040540338 0.026428642 0.018412559 7 6 -0.000018531 -0.000010357 0.000012431 8 1 0.000002229 0.000008417 -0.000000896 9 1 0.000002325 0.000008639 -0.000003344 10 1 -0.000002362 -0.000006090 0.000002728 11 1 0.000016746 0.000007365 -0.000007524 12 1 0.000000840 -0.000009538 0.000001738 13 1 -0.000000067 -0.000008898 0.000002224 14 1 0.000004737 -0.000007106 0.000001732 15 1 -0.000004972 -0.000008899 -0.000001060 16 6 -0.000019810 -0.000000144 0.000005101 17 1 0.000000785 0.000003479 -0.000002085 18 1 -0.000003865 -0.000006150 -0.000000336 19 1 -0.000000481 -0.000000387 -0.000001640 20 1 0.000019151 -0.000008666 0.000004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.040563700 RMS 0.009455970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050339535 RMS 0.005637352 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= -9.59D-07 DEPred=-9.33D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.08D-03 DXMaxT set to 2.38D-01 ITU= 0 1 0 Eigenvalues --- 0.00295 0.00482 0.00931 0.01175 0.01809 Eigenvalues --- 0.01998 0.02032 0.02395 0.03022 0.04920 Eigenvalues --- 0.06707 0.06870 0.06892 0.07027 0.07074 Eigenvalues --- 0.10040 0.11635 0.12594 0.14472 0.15119 Eigenvalues --- 0.15986 0.15994 0.16005 0.16029 0.16140 Eigenvalues --- 0.16277 0.16355 0.16370 0.21750 0.22244 Eigenvalues --- 0.23792 0.27470 0.29273 0.29983 0.30685 Eigenvalues --- 0.32947 0.33439 0.33791 0.34002 0.34102 Eigenvalues --- 0.34115 0.34261 0.34289 0.34809 0.34841 Eigenvalues --- 0.35013 0.35071 0.35243 0.37589 0.51264 Eigenvalues --- 0.55889 1.32844 1.512901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.75359497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21062 -0.21062 Iteration 1 RMS(Cart)= 0.00085600 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84262 0.00048 0.00001 0.00000 0.00001 2.84263 R2 3.31269 -0.05034 -0.00000 0.00000 -0.00000 3.31269 R3 2.88403 0.00002 -0.00001 0.00008 0.00006 2.88409 R4 2.08080 -0.00001 -0.00001 0.00001 -0.00000 2.08079 R5 2.53850 -0.00073 -0.00000 -0.00003 -0.00003 2.53846 R6 2.06013 0.00000 -0.00001 0.00002 0.00001 2.06013 R7 2.76927 -0.00128 -0.00003 0.00001 -0.00001 2.76926 R8 2.05612 0.00000 0.00000 0.00001 0.00001 2.05613 R9 2.53961 -0.00079 0.00002 -0.00007 -0.00005 2.53956 R10 2.05632 -0.00000 -0.00000 0.00000 0.00000 2.05632 R11 2.84900 0.00041 0.00004 -0.00013 -0.00009 2.84891 R12 2.06001 0.00000 0.00000 0.00000 0.00001 2.06002 R13 2.89683 0.00000 0.00004 0.00001 0.00005 2.89688 R14 2.07120 0.00001 -0.00002 0.00005 0.00002 2.07123 R15 2.07007 -0.00000 0.00001 -0.00002 -0.00001 2.07006 R16 2.07422 -0.00000 -0.00001 0.00002 0.00000 2.07422 R17 2.07033 0.00001 -0.00002 0.00004 0.00001 2.07035 R18 2.07102 0.00000 -0.00001 0.00001 0.00001 2.07102 R19 2.07029 0.00001 -0.00002 0.00004 0.00002 2.07032 R20 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A1 1.98810 -0.00002 0.00008 -0.00010 -0.00002 1.98808 A2 1.89131 0.00000 0.00016 -0.00030 -0.00015 1.89116 A3 1.90254 0.00001 0.00006 -0.00003 0.00003 1.90257 A4 2.12921 -0.00219 0.00003 0.00003 0.00007 2.12927 A5 2.05569 0.00112 -0.00003 -0.00004 -0.00007 2.05562 A6 2.09692 0.00109 -0.00001 0.00004 0.00002 2.09695 A7 2.12677 -0.00401 0.00001 0.00005 0.00007 2.12684 A8 2.09818 0.00201 0.00000 0.00003 0.00003 2.09821 A9 2.05823 0.00200 -0.00001 -0.00008 -0.00010 2.05813 A10 2.13240 -0.00404 0.00002 0.00004 0.00007 2.13247 A11 2.05744 0.00200 -0.00003 -0.00005 -0.00008 2.05736 A12 2.09266 0.00205 0.00000 -0.00001 -0.00000 2.09266 A13 2.14117 -0.00226 0.00007 0.00004 0.00011 2.14129 A14 2.09023 0.00112 -0.00002 -0.00002 -0.00004 2.09019 A15 2.04700 0.00117 -0.00003 -0.00007 -0.00010 2.04691 A16 1.93717 0.00003 0.00016 -0.00013 0.00002 1.93719 A17 1.92754 -0.00002 0.00008 -0.00018 -0.00011 1.92744 A18 1.91023 0.00000 -0.00005 0.00008 0.00003 1.91026 A19 1.95043 -0.00001 0.00004 -0.00012 -0.00008 1.95036 A20 1.92732 -0.00001 0.00001 -0.00005 -0.00004 1.92728 A21 1.93503 0.00001 -0.00002 0.00009 0.00007 1.93510 A22 1.87802 0.00001 -0.00000 -0.00000 -0.00000 1.87802 A23 1.89340 0.00000 -0.00001 0.00004 0.00003 1.89343 A24 1.87710 0.00000 -0.00002 0.00005 0.00003 1.87713 A25 1.94589 -0.00000 0.00003 -0.00003 0.00000 1.94589 A26 1.95028 0.00001 -0.00005 0.00009 0.00004 1.95033 A27 1.92754 0.00000 0.00001 -0.00003 -0.00002 1.92753 A28 1.88601 -0.00000 0.00000 0.00000 0.00001 1.88601 A29 1.87719 -0.00000 -0.00000 -0.00003 -0.00003 1.87716 A30 1.87380 -0.00000 0.00000 -0.00001 -0.00001 1.87379 D1 2.72710 -0.00020 -0.00019 -0.00038 -0.00057 2.72653 D2 -0.47068 0.00023 -0.00048 0.00033 -0.00015 -0.47084 D3 -1.43545 -0.00020 0.00005 -0.00070 -0.00065 -1.43610 D4 1.64996 0.00023 -0.00025 0.00001 -0.00024 1.64973 D5 3.12962 -0.00000 -0.00000 -0.00045 -0.00045 3.12917 D6 -1.04091 -0.00000 -0.00001 -0.00040 -0.00041 -1.04132 D7 1.04366 0.00000 -0.00003 -0.00037 -0.00040 1.04325 D8 1.01522 -0.00000 -0.00030 0.00003 -0.00027 1.01495 D9 3.12788 0.00000 -0.00030 0.00007 -0.00023 3.12765 D10 -1.07074 0.00000 -0.00032 0.00010 -0.00022 -1.07096 D11 -0.06373 0.00052 -0.00029 0.00032 0.00004 -0.06369 D12 3.08091 0.00084 -0.00025 0.00061 0.00035 3.08126 D13 3.13535 0.00008 0.00002 -0.00040 -0.00038 3.13496 D14 -0.00320 0.00040 0.00005 -0.00012 -0.00007 -0.00327 D15 -0.24686 0.00108 0.00019 0.00022 0.00041 -0.24645 D16 2.93464 0.00079 0.00021 0.00054 0.00074 2.93538 D17 2.89176 0.00077 0.00016 -0.00006 0.00010 2.89186 D18 -0.20993 0.00048 0.00018 0.00026 0.00044 -0.20949 D19 -0.03497 0.00048 0.00028 -0.00016 0.00012 -0.03485 D20 -3.06874 0.00010 0.00004 0.00034 0.00038 -3.06836 D21 3.06594 0.00077 0.00026 -0.00048 -0.00022 3.06572 D22 0.03217 0.00039 0.00002 0.00001 0.00003 0.03220 D23 -1.69266 -0.00017 -0.00063 -0.00027 -0.00090 -1.69356 D24 2.46868 -0.00018 -0.00073 -0.00016 -0.00089 2.46779 D25 1.34362 0.00020 -0.00040 -0.00075 -0.00115 1.34248 D26 -0.77823 0.00019 -0.00050 -0.00064 -0.00114 -0.77936 D27 -3.06311 0.00001 -0.00034 0.00040 0.00006 -3.06305 D28 -0.97327 -0.00000 -0.00031 0.00028 -0.00002 -0.97329 D29 1.10545 0.00000 -0.00035 0.00037 0.00003 1.10547 D30 -0.93115 0.00000 -0.00017 0.00014 -0.00003 -0.93118 D31 1.15869 -0.00001 -0.00014 0.00002 -0.00012 1.15858 D32 -3.04578 -0.00000 -0.00018 0.00011 -0.00007 -3.04585 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002554 0.001800 NO RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-7.727403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075410 0.061058 0.024349 2 6 0 -0.017384 0.098113 1.527030 3 6 0 1.147389 0.065914 2.195398 4 6 0 2.431184 -0.086430 1.505367 5 6 0 2.512062 -0.476769 0.221973 6 6 0 1.298503 -0.831482 -0.599147 7 6 0 1.071703 -2.347468 -0.617384 8 1 0 0.240502 -2.625625 -1.274421 9 1 0 1.969192 -2.864714 -0.980379 10 1 0 0.858866 -2.722468 0.389777 11 1 0 1.411793 -0.467017 -1.626593 12 1 0 3.488867 -0.643476 -0.232349 13 1 0 3.340141 0.090677 2.076786 14 1 0 1.158875 0.150725 3.280084 15 1 0 -0.956937 0.206369 2.069250 16 6 0 -1.397939 -0.460362 -0.530908 17 1 0 -1.401783 -0.458773 -1.626838 18 1 0 -1.606159 -1.481170 -0.192005 19 1 0 -2.230498 0.172289 -0.195920 20 1 0 0.095537 1.080706 -0.354512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504257 0.000000 3 C 2.491729 1.343298 0.000000 4 C 2.915163 2.455608 1.465429 0.000000 5 C 2.650155 2.903749 2.459927 1.343876 0.000000 6 C 1.753000 2.667645 2.938985 2.503407 1.507576 7 C 2.743844 3.430085 3.707005 3.386229 2.505727 8 H 3.000811 3.915787 4.484024 4.355895 3.466520 9 H 3.708101 4.360267 4.398806 3.756491 2.728120 10 H 2.958788 3.164939 3.334455 3.265795 2.793631 11 H 2.283910 3.508170 3.868015 3.315596 2.151252 12 H 3.642297 3.992388 3.446696 2.109182 1.090114 13 H 3.984891 3.402243 2.196097 1.088159 2.109038 14 H 3.483003 2.111765 1.088057 2.196505 3.402485 15 H 2.231552 1.090175 2.112777 3.447181 3.989117 16 C 1.526196 2.540263 3.766750 4.352979 3.981860 17 H 2.180804 3.489063 4.624182 4.963968 4.328580 18 H 2.183683 2.823725 3.959190 4.596358 4.259101 19 H 2.169169 2.805696 4.140028 4.969163 4.804974 20 H 1.101109 2.125661 2.939087 3.205714 2.932176 6 7 8 9 10 6 C 0.000000 7 C 1.532965 0.000000 8 H 2.189591 1.095429 0.000000 9 H 2.174671 1.097632 1.769744 0.000000 10 H 2.178779 1.095581 1.778007 1.769289 0.000000 11 H 1.096045 2.161078 2.481035 2.545042 3.075473 12 H 2.228807 2.982368 3.945466 2.793360 3.409715 13 H 3.489882 4.283563 5.311935 4.467672 4.112969 14 H 4.004080 4.630207 5.412490 5.282142 4.086456 15 H 3.644788 4.225572 4.542487 5.224367 3.833518 16 C 2.722717 3.109305 2.815256 4.161791 3.325351 17 H 2.913178 3.271742 2.741632 4.191650 3.781743 18 H 3.004150 2.846465 2.427253 3.913931 2.820574 19 H 3.691069 4.175085 3.885528 5.241770 4.273971 20 H 2.272320 3.574126 3.821536 4.412327 3.949781 11 12 13 14 15 11 H 0.000000 12 H 2.507846 0.000000 13 H 4.212430 2.427593 0.000000 14 H 4.951874 4.289150 2.491877 0.000000 15 H 4.441124 5.077870 4.298641 2.438416 0.000000 16 C 3.015820 4.899341 5.436278 4.629728 2.720263 17 H 2.813588 5.088926 6.041901 5.568333 3.781715 18 H 3.492074 5.163589 5.664274 4.729048 2.895264 19 H 3.965075 5.777363 6.016965 4.854988 2.598867 20 H 2.397116 3.808204 4.173586 3.899466 2.783305 16 17 18 19 20 16 C 0.000000 17 H 1.095938 0.000000 18 H 1.095564 1.773643 0.000000 19 H 1.098006 1.769897 1.767411 0.000000 20 H 2.153248 2.496152 3.079835 2.502161 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): 2.7206900 2.0658911 1.3841815 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 363.7826837188 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000017 0.000101 0.000024 Rot= 1.000000 0.000021 -0.000000 -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) = -312.034008411 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.040565747 -0.026391763 -0.018405474 2 6 -0.000012916 0.000011436 0.000003376 3 6 -0.000000009 -0.000000918 -0.000000476 4 6 0.000002290 -0.000004004 0.000009482 5 6 0.000000053 -0.000017199 -0.000001620 6 6 -0.040563022 0.026395303 0.018405298 7 6 -0.000000390 0.000003243 0.000000720 8 1 0.000001676 0.000002487 0.000000992 9 1 0.000001562 0.000003405 0.000000047 10 1 -0.000000809 -0.000000178 -0.000001599 11 1 0.000010427 -0.000007835 -0.000007061 12 1 0.000000893 -0.000000467 -0.000002548 13 1 0.000001651 -0.000000355 -0.000003699 14 1 -0.000000975 0.000002763 -0.000001276 15 1 -0.000001380 -0.000001337 -0.000000377 16 6 -0.000011578 0.000006663 0.000006214 17 1 0.000002603 0.000000658 0.000000521 18 1 0.000001235 0.000002898 -0.000000590 19 1 0.000000579 0.000001268 -0.000000409 20 1 0.000002363 -0.000006069 -0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.040565747 RMS 0.009453124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050322646 RMS 0.005635361 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= -9.74D-08 DEPred=-7.73D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.71D-03 DXMaxT set to 2.38D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00297 0.00486 0.00789 0.01206 0.01812 Eigenvalues --- 0.01995 0.02060 0.02506 0.02788 0.04925 Eigenvalues --- 0.06746 0.06869 0.06928 0.07027 0.07085 Eigenvalues --- 0.10315 0.11580 0.12606 0.14475 0.15115 Eigenvalues --- 0.15940 0.15990 0.16003 0.16021 0.16162 Eigenvalues --- 0.16322 0.16357 0.16384 0.21730 0.22242 Eigenvalues --- 0.23757 0.27779 0.29237 0.30442 0.30727 Eigenvalues --- 0.33062 0.33560 0.33811 0.33998 0.34105 Eigenvalues --- 0.34115 0.34259 0.34315 0.34808 0.34956 Eigenvalues --- 0.35014 0.35070 0.35757 0.38229 0.51264 Eigenvalues --- 0.56075 1.05813 1.474501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.65109849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33518 -0.27553 -0.05964 Iteration 1 RMS(Cart)= 0.00057618 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000090 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 2.84263 0.00048 0.00001 0.00000 0.00001 2.84264 R2 3.31269 -0.05032 -0.00000 0.00000 -0.00000 3.31269 R3 2.88409 0.00000 0.00002 -0.00001 0.00001 2.88410 R4 2.08079 -0.00000 -0.00000 -0.00000 -0.00001 2.08079 R5 2.53846 -0.00073 -0.00001 0.00001 -0.00000 2.53846 R6 2.06013 0.00000 -0.00000 -0.00000 -0.00000 2.06013 R7 2.76926 -0.00128 -0.00001 0.00002 0.00000 2.76926 R8 2.05613 -0.00000 0.00000 -0.00001 -0.00000 2.05613 R9 2.53956 -0.00076 -0.00001 0.00001 -0.00000 2.53955 R10 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R11 2.84891 0.00044 -0.00002 -0.00002 -0.00004 2.84887 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.89688 -0.00001 0.00003 -0.00001 0.00001 2.89690 R14 2.07123 0.00001 0.00000 0.00001 0.00002 2.07124 R15 2.07006 -0.00000 -0.00000 -0.00001 -0.00001 2.07005 R16 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 R17 2.07035 -0.00000 -0.00000 -0.00000 -0.00000 2.07035 R18 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 R19 2.07032 -0.00000 0.00000 -0.00001 -0.00001 2.07031 R20 2.07493 0.00000 -0.00000 -0.00000 -0.00001 2.07492 A1 1.98808 -0.00002 0.00001 -0.00007 -0.00005 1.98803 A2 1.89116 0.00001 -0.00000 -0.00006 -0.00007 1.89109 A3 1.90257 -0.00000 0.00003 -0.00010 -0.00007 1.90250 A4 2.12927 -0.00220 0.00003 0.00001 0.00004 2.12932 A5 2.05562 0.00112 -0.00003 -0.00002 -0.00005 2.05556 A6 2.09695 0.00109 0.00000 0.00001 0.00001 2.09696 A7 2.12684 -0.00403 0.00003 0.00003 0.00006 2.12690 A8 2.09821 0.00201 0.00001 -0.00003 -0.00002 2.09819 A9 2.05813 0.00202 -0.00004 0.00000 -0.00004 2.05809 A10 2.13247 -0.00405 0.00003 0.00001 0.00004 2.13251 A11 2.05736 0.00201 -0.00003 0.00004 0.00000 2.05737 A12 2.09266 0.00205 -0.00000 -0.00004 -0.00004 2.09262 A13 2.14129 -0.00226 0.00006 0.00002 0.00008 2.14137 A14 2.09019 0.00112 -0.00002 0.00002 0.00000 2.09019 A15 2.04691 0.00116 -0.00004 -0.00003 -0.00008 2.04683 A16 1.93719 -0.00000 0.00005 -0.00013 -0.00008 1.93712 A17 1.92744 -0.00000 -0.00001 -0.00002 -0.00003 1.92741 A18 1.91026 -0.00000 -0.00000 -0.00009 -0.00009 1.91017 A19 1.95036 -0.00000 -0.00001 -0.00002 -0.00003 1.95032 A20 1.92728 -0.00000 -0.00001 -0.00001 -0.00003 1.92725 A21 1.93510 0.00000 0.00002 0.00001 0.00002 1.93512 A22 1.87802 0.00000 -0.00000 0.00003 0.00002 1.87805 A23 1.89343 0.00000 0.00001 -0.00001 0.00000 1.89343 A24 1.87713 0.00000 0.00000 0.00001 0.00001 1.87714 A25 1.94589 -0.00000 0.00001 -0.00001 -0.00001 1.94588 A26 1.95033 -0.00000 0.00000 -0.00000 0.00000 1.95033 A27 1.92753 -0.00000 -0.00000 -0.00003 -0.00003 1.92749 A28 1.88601 0.00000 0.00000 0.00001 0.00001 1.88602 A29 1.87716 0.00000 -0.00001 0.00002 0.00001 1.87717 A30 1.87379 0.00000 -0.00000 0.00002 0.00002 1.87381 D1 2.72653 -0.00018 -0.00024 -0.00001 -0.00026 2.72627 D2 -0.47084 0.00021 -0.00019 -0.00005 -0.00024 -0.47108 D3 -1.43610 -0.00019 -0.00020 -0.00022 -0.00043 -1.43653 D4 1.64973 0.00020 -0.00015 -0.00027 -0.00042 1.64931 D5 3.12917 -0.00000 -0.00015 0.00006 -0.00010 3.12907 D6 -1.04132 -0.00000 -0.00014 0.00005 -0.00009 -1.04141 D7 1.04325 0.00000 -0.00014 0.00006 -0.00008 1.04317 D8 1.01495 0.00000 -0.00017 0.00025 0.00007 1.01503 D9 3.12765 0.00000 -0.00016 0.00024 0.00008 3.12773 D10 -1.07096 0.00000 -0.00017 0.00025 0.00009 -1.07088 D11 -0.06369 0.00048 -0.00007 -0.00002 -0.00008 -0.06377 D12 3.08126 0.00078 0.00005 -0.00013 -0.00008 3.08118 D13 3.13496 0.00008 -0.00012 0.00003 -0.00009 3.13487 D14 -0.00327 0.00038 -0.00001 -0.00008 -0.00009 -0.00336 D15 -0.24645 0.00103 0.00019 0.00018 0.00037 -0.24608 D16 2.93538 0.00074 0.00031 0.00002 0.00033 2.93571 D17 2.89186 0.00074 0.00008 0.00029 0.00037 2.89223 D18 -0.20949 0.00045 0.00020 0.00013 0.00032 -0.20917 D19 -0.03485 0.00044 0.00012 -0.00003 0.00009 -0.03476 D20 -3.06836 0.00008 0.00014 -0.00014 -0.00000 -3.06836 D21 3.06572 0.00073 -0.00000 0.00014 0.00014 3.06585 D22 0.03220 0.00037 0.00002 0.00003 0.00005 0.03225 D23 -1.69356 -0.00017 -0.00048 -0.00016 -0.00064 -1.69420 D24 2.46779 -0.00017 -0.00051 0.00005 -0.00045 2.46734 D25 1.34248 0.00018 -0.00050 -0.00005 -0.00055 1.34193 D26 -0.77936 0.00019 -0.00052 0.00016 -0.00036 -0.77972 D27 -3.06305 0.00000 -0.00008 0.00014 0.00006 -3.06299 D28 -0.97329 0.00000 -0.00009 0.00015 0.00006 -0.97323 D29 1.10547 0.00000 -0.00009 0.00015 0.00006 1.10554 D30 -0.93118 -0.00000 -0.00006 -0.00003 -0.00009 -0.93127 D31 1.15858 -0.00000 -0.00008 -0.00002 -0.00010 1.15848 D32 -3.04585 -0.00000 -0.00007 -0.00002 -0.00009 -3.04594 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001743 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.433311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.753 -DE/DX = -0.0503 ! ! R3 R(1,16) 1.5262 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1011 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = -0.0007 ! ! R6 R(2,15) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4654 -DE/DX = -0.0013 ! ! R8 R(3,14) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = -0.0008 ! ! R10 R(4,13) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5076 -DE/DX = 0.0004 ! ! R12 R(5,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.533 -DE/DX = 0.0 ! ! R14 R(6,11) 1.096 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0954 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0976 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0959 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(16,19) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,16) 113.9086 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.3555 -DE/DX = 0.0 ! ! A3 A(16,1,20) 109.0094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9983 -DE/DX = -0.0022 ! ! A5 A(1,2,15) 117.7782 -DE/DX = 0.0011 ! ! A6 A(3,2,15) 120.1462 -DE/DX = 0.0011 ! ! A7 A(2,3,4) 121.859 -DE/DX = -0.004 ! ! A8 A(2,3,14) 120.2186 -DE/DX = 0.002 ! ! A9 A(4,3,14) 117.922 -DE/DX = 0.002 ! ! A10 A(3,4,5) 122.1813 -DE/DX = -0.0041 ! ! A11 A(3,4,13) 117.8783 -DE/DX = 0.002 ! ! A12 A(5,4,13) 119.9004 -DE/DX = 0.0021 ! ! A13 A(4,5,6) 122.6867 -DE/DX = -0.0023 ! ! A14 A(4,5,12) 119.7591 -DE/DX = 0.0011 ! ! A15 A(6,5,12) 117.2791 -DE/DX = 0.0012 ! ! A16 A(5,6,7) 110.9931 -DE/DX = 0.0 ! ! A17 A(5,6,11) 110.4341 -DE/DX = 0.0 ! ! A18 A(7,6,11) 109.45 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7471 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.425 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.873 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6027 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4857 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.5516 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.4912 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7455 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4392 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0606 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5532 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3603 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 156.2185 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -26.9769 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -82.2823 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 94.5223 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 179.2882 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.6634 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.774 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 58.1525 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 179.2009 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -61.3616 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.6492 -DE/DX = 0.0005 ! ! D12 D(1,2,3,14) 176.5431 -DE/DX = 0.0008 ! ! D13 D(15,2,3,4) 179.6202 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -0.1875 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) -14.1205 -DE/DX = 0.001 ! ! D16 D(2,3,4,13) 168.1849 -DE/DX = 0.0007 ! ! D17 D(14,3,4,5) 165.6915 -DE/DX = 0.0007 ! ! D18 D(14,3,4,13) -12.0031 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) -1.9965 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -175.8042 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 175.6527 -DE/DX = 0.0007 ! ! D22 D(13,4,5,12) 1.8451 -DE/DX = 0.0004 ! ! D23 D(4,5,6,7) -97.034 -DE/DX = -0.0002 ! ! D24 D(4,5,6,11) 141.3937 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 76.9182 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -44.6541 -DE/DX = 0.0002 ! ! D27 D(5,6,7,8) -175.4997 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -55.7654 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 63.3389 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -53.3528 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 66.3815 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -174.5142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02457559 RMS(Int)= 0.00172902 Iteration 2 RMS(Cart)= 0.00008989 RMS(Int)= 0.00172799 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00172799 Iteration 1 RMS(Cart)= 0.00067109 RMS(Int)= 0.00004722 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096400 0.068150 0.025489 2 6 0 -0.025407 0.106979 1.527107 3 6 0 1.142733 0.070385 2.190834 4 6 0 2.429187 -0.089862 1.504830 5 6 0 2.522854 -0.485523 0.223142 6 6 0 1.321685 -0.843548 -0.613770 7 6 0 1.096075 -2.359740 -0.630153 8 1 0 0.274534 -2.640604 -1.298088 9 1 0 1.998990 -2.877595 -0.978528 10 1 0 0.869060 -2.731521 0.375103 11 1 0 1.449538 -0.482565 -1.640745 12 1 0 3.505072 -0.654774 -0.218395 13 1 0 3.334786 0.086626 2.081744 14 1 0 1.155285 0.158506 3.275243 15 1 0 -0.960896 0.221171 2.075101 16 6 0 -1.426160 -0.447609 -0.517668 17 1 0 -1.439423 -0.447436 -1.613524 18 1 0 -1.636372 -1.466949 -0.175602 19 1 0 -2.252719 0.189520 -0.176380 20 1 0 0.076082 1.086486 -0.356183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503796 0.000000 3 C 2.494829 1.344032 0.000000 4 C 2.931212 2.462575 1.466713 0.000000 5 C 2.684420 2.923186 2.466897 1.344636 0.000000 6 C 1.803000 2.702130 2.955182 2.506605 1.507119 7 C 2.783256 3.463552 3.723661 3.389349 2.505293 8 H 3.037564 3.952328 4.502866 4.359491 3.466043 9 H 3.751815 4.391363 4.412325 3.758137 2.727718 10 H 2.982029 3.191280 3.349993 3.269349 2.793318 11 H 2.338706 3.543770 3.883411 3.317916 2.150834 12 H 3.681399 4.011399 3.451215 2.108592 1.090116 13 H 4.000196 3.405721 2.194826 1.088158 2.107367 14 H 3.483645 2.110135 1.088056 2.195193 3.405927 15 H 2.229726 1.090173 2.112199 3.451755 4.008202 16 C 1.526201 2.539839 3.768755 4.368316 4.018078 17 H 2.180803 3.488607 4.626965 4.981780 4.367428 18 H 2.183685 2.823416 3.960661 4.609663 4.292010 19 H 2.169146 2.805281 4.140892 4.982446 4.839566 20 H 1.101104 2.125209 2.942363 3.222463 2.965387 6 7 8 9 10 6 C 0.000000 7 C 1.532973 0.000000 8 H 2.189572 1.095423 0.000000 9 H 2.174658 1.097630 1.769754 0.000000 10 H 2.178802 1.095580 1.778003 1.769292 0.000000 11 H 1.096054 2.161023 2.480964 2.544915 3.075451 12 H 2.226912 2.979885 3.942795 2.790523 3.407884 13 H 3.490501 4.283797 5.312833 4.465000 4.115140 14 H 4.019480 4.647277 5.433792 5.293800 4.104265 15 H 3.684267 4.267391 4.592869 5.261931 3.867444 16 C 2.777887 3.167108 2.882819 4.224793 3.358770 17 H 2.963129 3.324557 2.801274 4.258119 3.807989 18 H 3.054623 2.910320 2.507788 3.981264 2.860002 19 H 3.746319 4.233092 3.956620 5.303552 4.310698 20 H 2.311473 3.604430 3.849385 4.449586 3.967463 11 12 13 14 15 11 H 0.000000 12 H 2.505584 0.000000 13 H 4.211302 2.422667 0.000000 14 H 4.966336 4.288173 2.485926 0.000000 15 H 4.484746 5.096300 4.297794 2.433617 0.000000 16 C 3.087421 4.944647 5.450593 4.627895 2.717754 17 H 2.889303 5.141732 6.060801 5.567739 3.779150 18 H 3.555067 5.205373 5.676409 4.726921 2.893385 19 H 4.037669 5.819515 6.027431 4.850686 2.595954 20 H 2.449164 3.848239 4.190747 3.900394 2.781229 16 17 18 19 20 16 C 0.000000 17 H 1.095936 0.000000 18 H 1.095560 1.773645 0.000000 19 H 1.098003 1.769900 1.767420 0.000000 20 H 2.153197 2.496112 3.079795 2.502037 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): 2.6669388 2.0587523 1.3652773 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 362.1653669401 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-13362/557159/Gau-28195.chk" B after Tr= -0.001185 -0.000763 -0.002353 Rot= 1.000000 -0.000013 -0.000091 -0.000084 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) = -312.028691442 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.043707476 -0.026618458 -0.019549744 2 6 0.001681383 -0.000435406 -0.000742203 3 6 0.000036178 -0.000064139 -0.000575112 4 6 -0.000480589 -0.000029079 -0.000399992 5 6 -0.001506752 0.000516318 0.001064277 6 6 -0.043545467 0.026713274 0.020437642 7 6 -0.000930052 0.000933421 0.000280585 8 1 -0.000255023 0.000078474 -0.000052899 9 1 0.000169557 -0.000057859 -0.000086988 10 1 0.000071767 0.000005915 -0.000043113 11 1 -0.001695722 0.001250436 0.000605813 12 1 0.000119578 -0.000139884 -0.000045203 13 1 0.000007602 0.000032515 0.000085433 14 1 0.000064980 -0.000021978 0.000056458 15 1 -0.000118465 -0.000045195 0.000037032 16 6 0.001953002 -0.001428815 -0.000869507 17 1 -0.000067198 0.000003225 0.000062079 18 1 0.000023476 -0.000234970 -0.000041367 19 1 0.000124678 0.000168272 0.000209771 20 1 0.000639592 -0.000626067 -0.000432961 ------------------------------------------------------------------- Cartesian Forces: Max 0.043707476 RMS 0.010042504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058689257 RMS 0.006611133 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 --- 0.00297 0.00486 0.00789 0.01205 0.01812 Eigenvalues --- 0.01995 0.02060 0.02505 0.02789 0.04925 Eigenvalues --- 0.06746 0.06869 0.06928 0.07027 0.07085 Eigenvalues --- 0.10314 0.11580 0.12607 0.14474 0.15115 Eigenvalues --- 0.15940 0.15990 0.16003 0.16021 0.16162 Eigenvalues --- 0.16322 0.16357 0.16384 0.21727 0.22240 Eigenvalues --- 0.23756 0.27780 0.29237 0.30443 0.30730 Eigenvalues --- 0.33062 0.33560 0.33811 0.33998 0.34105 Eigenvalues --- 0.34115 0.34259 0.34315 0.34808 0.34956 Eigenvalues --- 0.35014 0.35070 0.35758 0.38228 0.51264 Eigenvalues --- 0.56067 1.05775 1.474501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.74311509D-04 EMin= 2.96639775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02396009 RMS(Int)= 0.00015300 Iteration 2 RMS(Cart)= 0.00023435 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001978 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84176 -0.00022 0.00000 -0.00451 -0.00451 2.83725 R2 3.40718 -0.05869 0.00000 0.00000 0.00000 3.40718 R3 2.88410 -0.00104 0.00000 -0.00386 -0.00386 2.88024 R4 2.08079 -0.00033 0.00000 -0.00190 -0.00190 2.07888 R5 2.53985 -0.00128 0.00000 -0.00108 -0.00108 2.53877 R6 2.06013 0.00012 0.00000 0.00072 0.00072 2.06085 R7 2.77169 -0.00210 0.00000 -0.00243 -0.00244 2.76925 R8 2.05613 0.00006 0.00000 0.00004 0.00004 2.05616 R9 2.54099 -0.00128 0.00000 -0.00132 -0.00132 2.53968 R10 2.05632 0.00006 0.00000 0.00010 0.00010 2.05643 R11 2.84804 0.00001 0.00000 -0.00441 -0.00441 2.84364 R12 2.06002 0.00015 0.00000 0.00087 0.00087 2.06089 R13 2.89690 -0.00081 0.00000 -0.00530 -0.00530 2.89160 R14 2.07124 -0.00035 0.00000 -0.00074 -0.00074 2.07050 R15 2.07005 0.00020 0.00000 -0.00022 -0.00022 2.06983 R16 2.07422 0.00019 0.00000 0.00089 0.00089 2.07511 R17 2.07035 -0.00006 0.00000 0.00004 0.00004 2.07039 R18 2.07102 -0.00006 0.00000 -0.00031 -0.00031 2.07071 R19 2.07031 0.00020 0.00000 -0.00008 -0.00008 2.07023 R20 2.07492 0.00007 0.00000 0.00071 0.00071 2.07564 A1 1.98803 0.00238 0.00000 0.00460 0.00455 1.99258 A2 1.89109 -0.00049 0.00000 0.00824 0.00816 1.89926 A3 1.90250 0.00047 0.00000 0.00635 0.00627 1.90877 A4 2.13346 -0.00277 0.00000 0.00258 0.00257 2.13604 A5 2.05345 0.00131 0.00000 -0.00109 -0.00109 2.05236 A6 2.09489 0.00147 0.00000 -0.00129 -0.00129 2.09360 A7 2.13450 -0.00501 0.00000 0.00045 0.00044 2.13493 A8 2.09439 0.00257 0.00000 -0.00033 -0.00032 2.09407 A9 2.05429 0.00243 0.00000 -0.00013 -0.00012 2.05417 A10 2.14012 -0.00508 0.00000 -0.00019 -0.00021 2.13991 A11 2.05359 0.00247 0.00000 0.00064 0.00065 2.05424 A12 2.08876 0.00260 0.00000 -0.00048 -0.00047 2.08829 A13 2.14563 -0.00277 0.00000 0.00300 0.00299 2.14862 A14 2.08808 0.00146 0.00000 -0.00118 -0.00118 2.08690 A15 2.04464 0.00131 0.00000 -0.00164 -0.00163 2.04301 A16 1.93712 0.00201 0.00000 0.00607 0.00602 1.94314 A17 1.92741 0.00008 0.00000 0.00575 0.00567 1.93308 A18 1.91017 0.00013 0.00000 0.00649 0.00642 1.91659 A19 1.95032 -0.00017 0.00000 -0.00036 -0.00036 1.94996 A20 1.92725 -0.00001 0.00000 0.00029 0.00029 1.92755 A21 1.93512 0.00003 0.00000 0.00045 0.00045 1.93557 A22 1.87805 0.00012 0.00000 0.00030 0.00030 1.87835 A23 1.89343 0.00004 0.00000 0.00011 0.00011 1.89354 A24 1.87714 0.00000 0.00000 -0.00082 -0.00082 1.87632 A25 1.94588 0.00016 0.00000 0.00034 0.00034 1.94622 A26 1.95033 0.00005 0.00000 -0.00021 -0.00021 1.95012 A27 1.92749 -0.00043 0.00000 -0.00053 -0.00053 1.92696 A28 1.88602 -0.00006 0.00000 0.00058 0.00058 1.88661 A29 1.87717 0.00012 0.00000 -0.00008 -0.00008 1.87709 A30 1.87381 0.00017 0.00000 -0.00009 -0.00009 1.87372 D1 2.72661 -0.00199 0.00000 -0.02768 -0.02770 2.69891 D2 -0.47142 -0.00175 0.00000 -0.02362 -0.02364 -0.49506 D3 -1.43618 -0.00017 0.00000 -0.01058 -0.01056 -1.44674 D4 1.64897 0.00007 0.00000 -0.00652 -0.00650 1.64247 D5 3.12907 0.00056 0.00000 0.00358 0.00359 3.13266 D6 -1.04141 0.00062 0.00000 0.00442 0.00443 -1.03698 D7 1.04317 0.00058 0.00000 0.00381 0.00383 1.04700 D8 1.01503 -0.00076 0.00000 -0.01468 -0.01469 1.00034 D9 3.12773 -0.00069 0.00000 -0.01384 -0.01385 3.11388 D10 -1.07088 -0.00073 0.00000 -0.01444 -0.01445 -1.08533 D11 -0.06459 -0.00088 0.00000 -0.00140 -0.00139 -0.06598 D12 3.07983 -0.00031 0.00000 0.00080 0.00080 3.08063 D13 3.13475 -0.00112 0.00000 -0.00556 -0.00556 3.12920 D14 -0.00402 -0.00056 0.00000 -0.00336 -0.00336 -0.00738 D15 -0.24787 0.00009 0.00000 0.00526 0.00526 -0.24261 D16 2.93442 0.00008 0.00000 0.00624 0.00625 2.94066 D17 2.89096 -0.00046 0.00000 0.00311 0.00311 2.89407 D18 -0.20994 -0.00047 0.00000 0.00409 0.00410 -0.20584 D19 -0.03550 -0.00017 0.00000 0.00498 0.00499 -0.03051 D20 -3.06850 -0.00028 0.00000 0.00308 0.00308 -3.06542 D21 3.06461 -0.00017 0.00000 0.00401 0.00401 3.06862 D22 0.03161 -0.00028 0.00000 0.00210 0.00210 0.03371 D23 -1.69390 0.00021 0.00000 -0.01999 -0.01997 -1.71388 D24 2.46763 -0.00137 0.00000 -0.03618 -0.03619 2.43144 D25 1.34163 0.00033 0.00000 -0.01811 -0.01809 1.32353 D26 -0.78002 -0.00124 0.00000 -0.03430 -0.03431 -0.81433 D27 -3.06299 -0.00085 0.00000 -0.00645 -0.00647 -3.06945 D28 -0.97323 -0.00082 0.00000 -0.00611 -0.00613 -0.97936 D29 1.10554 -0.00081 0.00000 -0.00666 -0.00667 1.09886 D30 -0.93127 0.00066 0.00000 0.00914 0.00916 -0.92212 D31 1.15848 0.00069 0.00000 0.00948 0.00950 1.16797 D32 -3.04594 0.00071 0.00000 0.00894 0.00895 -3.03698 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.062400 0.001800 NO RMS Displacement 0.023953 0.001200 NO Predicted change in Energy=-1.383605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095214 0.074634 0.029653 2 6 0 -0.022260 0.126038 1.528408 3 6 0 1.144115 0.085818 2.193870 4 6 0 2.429183 -0.092667 1.512545 5 6 0 2.521105 -0.496347 0.233966 6 6 0 1.321956 -0.839786 -0.607744 7 6 0 1.083275 -2.350732 -0.646404 8 1 0 0.256668 -2.613622 -1.315211 9 1 0 1.980520 -2.871633 -1.006183 10 1 0 0.857113 -2.736417 0.353816 11 1 0 1.440459 -0.456325 -1.627250 12 1 0 3.503136 -0.681785 -0.202595 13 1 0 3.335779 0.075732 2.090415 14 1 0 1.155463 0.182835 3.277552 15 1 0 -0.957482 0.249003 2.075720 16 6 0 -1.411693 -0.469246 -0.512688 17 1 0 -1.421362 -0.479219 -1.608374 18 1 0 -1.604846 -1.488789 -0.161424 19 1 0 -2.250767 0.156499 -0.179766 20 1 0 0.073355 1.086105 -0.368749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501410 0.000000 3 C 2.493972 1.343461 0.000000 4 C 2.932497 2.461231 1.465422 0.000000 5 C 2.685682 2.920899 2.465003 1.343938 0.000000 6 C 1.803000 2.702383 2.955911 2.505945 1.504787 7 C 2.779980 3.476551 3.742677 3.401674 2.506222 8 H 3.026417 3.958498 4.515328 4.367063 3.465614 9 H 3.749950 4.406962 4.436940 3.777293 2.733531 10 H 2.985635 3.216615 3.381298 3.286863 2.793053 11 H 2.320676 3.526595 3.870749 3.311818 2.152563 12 H 3.684322 4.009659 3.449237 2.107638 1.090577 13 H 4.002306 3.405115 2.194128 1.088213 2.106506 14 H 3.482061 2.109446 1.088075 2.193973 3.404362 15 H 2.227174 1.090556 2.111232 3.450132 4.006017 16 C 1.524158 2.539874 3.763736 4.358407 4.003140 17 H 2.179118 3.487581 4.621471 4.971544 4.351731 18 H 2.181695 2.822725 3.947605 4.585272 4.262012 19 H 2.167249 2.808030 4.142990 4.982763 4.834061 20 H 1.100096 2.128397 2.951968 3.237081 2.976391 6 7 8 9 10 6 C 0.000000 7 C 1.530170 0.000000 8 H 2.186742 1.095306 0.000000 9 H 2.172755 1.098102 1.770236 0.000000 10 H 2.176668 1.095601 1.777994 1.769159 0.000000 11 H 1.095664 2.162964 2.480455 2.551686 3.076318 12 H 2.224108 2.972890 3.938206 2.785596 3.395959 13 H 3.489085 4.295541 5.320887 4.484708 4.131312 14 H 4.021069 4.671360 5.451741 5.325494 4.142376 15 H 3.685414 4.281737 4.600782 5.279049 3.894926 16 C 2.760285 3.127736 2.832988 4.185943 3.322404 17 H 2.942289 3.271262 2.730824 4.202271 3.759864 18 H 3.030936 2.864288 2.462053 3.934556 2.807719 19 H 3.733644 4.197594 3.905129 5.268429 4.279321 20 H 2.307635 3.592892 3.823267 4.439290 3.968381 11 12 13 14 15 11 H 0.000000 12 H 2.516965 0.000000 13 H 4.206704 2.420689 0.000000 14 H 4.954477 4.286089 2.484863 0.000000 15 H 4.467617 5.094527 4.296782 2.431731 0.000000 16 C 3.062220 4.929186 5.441658 4.624005 2.724343 17 H 2.861975 5.125225 6.051397 5.563328 3.783919 18 H 3.533909 5.171501 5.650511 4.715951 2.905825 19 H 4.011971 5.814692 6.030733 4.853468 2.601607 20 H 2.414931 3.862181 4.208533 3.909267 2.781869 16 17 18 19 20 16 C 0.000000 17 H 1.095774 0.000000 18 H 1.095518 1.773855 0.000000 19 H 1.098380 1.770020 1.767632 0.000000 20 H 2.155274 2.494211 3.080490 2.510263 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): 2.6757788 2.0668279 1.3648047 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 362.4968265432 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001810 0.003361 0.002276 Rot= 1.000000 0.000323 0.000157 0.000307 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) = -312.028847718 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.044812156 -0.028678521 -0.020170111 2 6 0.000275389 -0.000096568 0.000052944 3 6 0.000009707 0.000078162 -0.000013767 4 6 -0.000029588 0.000131995 -0.000118561 5 6 0.000017620 0.000244851 0.000123305 6 6 -0.044732052 0.028757118 0.020131446 7 6 -0.000223223 -0.000126376 0.000000517 8 1 -0.000066861 -0.000075874 -0.000044340 9 1 -0.000045941 -0.000015477 -0.000020531 10 1 0.000023800 -0.000013046 -0.000007579 11 1 -0.000221231 0.000206633 0.000146047 12 1 0.000004264 -0.000042926 0.000066345 13 1 -0.000044859 -0.000041141 0.000093893 14 1 0.000029241 -0.000066553 0.000046805 15 1 0.000012090 0.000020076 0.000010602 16 6 0.000128354 -0.000190220 -0.000172575 17 1 -0.000065549 0.000007373 -0.000027234 18 1 -0.000013122 -0.000076841 -0.000013273 19 1 -0.000018823 -0.000039345 -0.000002605 20 1 0.000148628 0.000016678 -0.000081327 ------------------------------------------------------------------- Cartesian Forces: Max 0.044812156 RMS 0.010385224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055959909 RMS 0.006266905 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= -1.56D-04 DEPred=-1.38D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 3.9969D-01 2.3790D-01 Trust test= 1.13D+00 RLast= 7.93D-02 DXMaxT set to 2.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00486 0.00779 0.01201 0.01809 Eigenvalues --- 0.01994 0.02061 0.02510 0.02796 0.04913 Eigenvalues --- 0.06219 0.06870 0.06885 0.07031 0.07079 Eigenvalues --- 0.10326 0.11658 0.12615 0.14501 0.15122 Eigenvalues --- 0.15939 0.15991 0.16007 0.16018 0.16162 Eigenvalues --- 0.16318 0.16368 0.16384 0.21750 0.22216 Eigenvalues --- 0.23742 0.28117 0.29315 0.30377 0.31024 Eigenvalues --- 0.32693 0.33507 0.33809 0.33989 0.34112 Eigenvalues --- 0.34115 0.34263 0.34311 0.34783 0.34912 Eigenvalues --- 0.35008 0.35071 0.35351 0.37545 0.51274 Eigenvalues --- 0.56096 1.04945 1.474491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.24273666D-06 EMin= 2.95846697D-03 Quartic linear search produced a step of 0.15018. Iteration 1 RMS(Cart)= 0.00414035 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 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 2.83725 0.00065 -0.00068 0.00068 0.00001 2.83726 R2 3.40718 -0.05596 0.00000 0.00000 0.00000 3.40718 R3 2.88024 0.00016 -0.00058 0.00099 0.00041 2.88065 R4 2.07888 0.00007 -0.00029 0.00033 0.00005 2.07893 R5 2.53877 -0.00084 -0.00016 -0.00003 -0.00020 2.53858 R6 2.06085 -0.00000 0.00011 -0.00001 0.00010 2.06095 R7 2.76925 -0.00152 -0.00037 -0.00006 -0.00043 2.76881 R8 2.05616 0.00004 0.00001 0.00011 0.00012 2.05628 R9 2.53968 -0.00084 -0.00020 0.00016 -0.00003 2.53964 R10 2.05643 0.00001 0.00002 0.00000 0.00002 2.05644 R11 2.84364 0.00070 -0.00066 0.00103 0.00037 2.84401 R12 2.06089 -0.00002 0.00013 -0.00006 0.00007 2.06096 R13 2.89160 0.00028 -0.00080 0.00131 0.00051 2.89211 R14 2.07050 -0.00009 -0.00011 -0.00014 -0.00025 2.07025 R15 2.06983 0.00010 -0.00003 0.00020 0.00017 2.07000 R16 2.07511 -0.00002 0.00013 -0.00011 0.00002 2.07513 R17 2.07039 -0.00001 0.00001 -0.00001 -0.00000 2.07038 R18 2.07071 0.00003 -0.00005 0.00013 0.00008 2.07079 R19 2.07023 0.00007 -0.00001 0.00013 0.00012 2.07035 R20 2.07564 -0.00001 0.00011 -0.00003 0.00008 2.07571 A1 1.99258 0.00040 0.00068 0.00031 0.00099 1.99357 A2 1.89926 -0.00013 0.00123 -0.00021 0.00100 1.90026 A3 1.90877 0.00009 0.00094 0.00038 0.00131 1.91009 A4 2.13604 -0.00239 0.00039 0.00009 0.00048 2.13652 A5 2.05236 0.00122 -0.00016 0.00011 -0.00006 2.05231 A6 2.09360 0.00118 -0.00019 -0.00023 -0.00042 2.09318 A7 2.13493 -0.00453 0.00007 -0.00025 -0.00018 2.13475 A8 2.09407 0.00230 -0.00005 0.00034 0.00030 2.09437 A9 2.05417 0.00223 -0.00002 -0.00011 -0.00012 2.05405 A10 2.13991 -0.00455 -0.00003 0.00010 0.00007 2.13998 A11 2.05424 0.00216 0.00010 -0.00072 -0.00063 2.05361 A12 2.08829 0.00239 -0.00007 0.00051 0.00044 2.08873 A13 2.14862 -0.00259 0.00045 0.00008 0.00053 2.14915 A14 2.08690 0.00125 -0.00018 -0.00046 -0.00064 2.08627 A15 2.04301 0.00136 -0.00025 0.00026 0.00001 2.04302 A16 1.94314 0.00058 0.00090 0.00123 0.00213 1.94527 A17 1.93308 -0.00011 0.00085 -0.00056 0.00027 1.93335 A18 1.91659 -0.00003 0.00096 0.00020 0.00115 1.91774 A19 1.94996 0.00007 -0.00005 0.00070 0.00064 1.95061 A20 1.92755 0.00003 0.00004 0.00017 0.00022 1.92776 A21 1.93557 -0.00000 0.00007 -0.00011 -0.00004 1.93553 A22 1.87835 -0.00006 0.00005 -0.00061 -0.00056 1.87779 A23 1.89354 -0.00003 0.00002 -0.00007 -0.00005 1.89349 A24 1.87632 -0.00002 -0.00012 -0.00014 -0.00026 1.87606 A25 1.94622 0.00007 0.00005 0.00032 0.00037 1.94659 A26 1.95012 0.00000 -0.00003 -0.00003 -0.00006 1.95006 A27 1.92696 0.00004 -0.00008 0.00066 0.00058 1.92755 A28 1.88661 -0.00004 0.00009 -0.00022 -0.00014 1.88647 A29 1.87709 -0.00005 -0.00001 -0.00041 -0.00042 1.87666 A30 1.87372 -0.00003 -0.00001 -0.00037 -0.00038 1.87334 D1 2.69891 -0.00046 -0.00416 0.00128 -0.00288 2.69603 D2 -0.49506 -0.00011 -0.00355 0.00071 -0.00285 -0.49791 D3 -1.44674 -0.00017 -0.00159 0.00184 0.00026 -1.44648 D4 1.64247 0.00018 -0.00098 0.00127 0.00029 1.64276 D5 3.13266 0.00006 0.00054 -0.00434 -0.00380 3.12886 D6 -1.03698 0.00006 0.00067 -0.00443 -0.00376 -1.04074 D7 1.04700 0.00006 0.00057 -0.00447 -0.00389 1.04310 D8 1.00034 -0.00011 -0.00221 -0.00458 -0.00679 0.99355 D9 3.11388 -0.00011 -0.00208 -0.00466 -0.00675 3.10713 D10 -1.08533 -0.00012 -0.00217 -0.00471 -0.00688 -1.09221 D11 -0.06598 0.00024 -0.00021 -0.00058 -0.00079 -0.06677 D12 3.08063 0.00063 0.00012 0.00148 0.00160 3.08223 D13 3.12920 -0.00011 -0.00083 0.00000 -0.00083 3.12836 D14 -0.00738 0.00027 -0.00051 0.00206 0.00155 -0.00583 D15 -0.24261 0.00086 0.00079 -0.00054 0.00025 -0.24236 D16 2.94066 0.00068 0.00094 0.00249 0.00343 2.94409 D17 2.89407 0.00048 0.00047 -0.00255 -0.00208 2.89199 D18 -0.20584 0.00030 0.00062 0.00048 0.00110 -0.20474 D19 -0.03051 0.00034 0.00075 0.00089 0.00164 -0.02887 D20 -3.06542 0.00008 0.00046 0.00228 0.00274 -3.06267 D21 3.06862 0.00052 0.00060 -0.00222 -0.00162 3.06700 D22 0.03371 0.00025 0.00032 -0.00083 -0.00052 0.03319 D23 -1.71388 -0.00007 -0.00300 -0.00065 -0.00364 -1.71752 D24 2.43144 -0.00036 -0.00544 -0.00137 -0.00681 2.42464 D25 1.32353 0.00020 -0.00272 -0.00204 -0.00476 1.31878 D26 -0.81433 -0.00010 -0.00515 -0.00276 -0.00792 -0.82225 D27 -3.06945 -0.00013 -0.00097 -0.00110 -0.00208 -3.07153 D28 -0.97936 -0.00014 -0.00092 -0.00129 -0.00221 -0.98158 D29 1.09886 -0.00015 -0.00100 -0.00142 -0.00242 1.09644 D30 -0.92212 0.00011 0.00138 -0.00083 0.00054 -0.92157 D31 1.16797 0.00010 0.00143 -0.00102 0.00041 1.16838 D32 -3.03698 0.00009 0.00134 -0.00115 0.00020 -3.03679 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.014518 0.001800 NO RMS Displacement 0.004140 0.001200 NO Predicted change in Energy=-5.000001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094786 0.075606 0.030079 2 6 0 -0.021445 0.129182 1.528742 3 6 0 1.144681 0.089708 2.194476 4 6 0 2.429453 -0.091011 1.513672 5 6 0 2.521231 -0.497220 0.235904 6 6 0 1.322136 -0.839673 -0.606637 7 6 0 1.080719 -2.350360 -0.648977 8 1 0 0.252603 -2.610718 -1.317054 9 1 0 1.976323 -2.872052 -1.011719 10 1 0 0.855850 -2.738353 0.350639 11 1 0 1.439258 -0.452471 -1.624744 12 1 0 3.503380 -0.686518 -0.198818 13 1 0 3.335795 0.075042 2.092638 14 1 0 1.155997 0.186819 3.278214 15 1 0 -0.956581 0.253135 2.076082 16 6 0 -1.409697 -0.472367 -0.512563 17 1 0 -1.420576 -0.479977 -1.608300 18 1 0 -1.598451 -1.493534 -0.163443 19 1 0 -2.251453 0.148816 -0.177742 20 1 0 0.074068 1.086041 -0.370891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501413 0.000000 3 C 2.494212 1.343357 0.000000 4 C 2.932676 2.460815 1.465194 0.000000 5 C 2.685896 2.920447 2.464829 1.343920 0.000000 6 C 1.803000 2.702541 2.956598 2.506462 1.504984 7 C 2.779971 3.479275 3.747433 3.405993 2.508429 8 H 3.025191 3.959888 4.518734 4.370425 3.467741 9 H 3.750136 4.410490 4.443348 3.783797 2.737392 10 H 2.987446 3.221852 3.388376 3.292005 2.794520 11 H 2.317454 3.523698 3.868744 3.310709 2.152831 12 H 3.685109 4.009267 3.448746 2.107266 1.090612 13 H 4.002878 3.404697 2.193528 1.088224 2.106765 14 H 3.482414 2.109584 1.088139 2.193738 3.404031 15 H 2.227181 1.090608 2.110930 3.449632 4.005554 16 C 1.524376 2.540872 3.764152 4.357766 4.001626 17 H 2.179604 3.488506 4.622358 4.971994 4.351922 18 H 2.181893 2.825535 3.948572 4.582990 4.257218 19 H 2.167893 2.808097 4.143023 4.982898 4.833940 20 H 1.100122 2.129157 2.952965 3.238034 2.977166 6 7 8 9 10 6 C 0.000000 7 C 1.530441 0.000000 8 H 2.187509 1.095395 0.000000 9 H 2.173159 1.098112 1.769954 0.000000 10 H 2.176876 1.095600 1.778033 1.768999 0.000000 11 H 1.095530 2.163943 2.482106 2.553156 3.076973 12 H 2.224320 2.973264 3.939614 2.787341 3.394312 13 H 3.489643 4.299348 5.324038 4.491164 4.135200 14 H 4.021611 4.676085 5.455165 5.332275 4.149388 15 H 3.685615 4.284241 4.601864 5.282351 3.900136 16 C 2.758020 3.122121 2.825419 4.180045 3.318511 17 H 2.941969 3.267279 2.724777 4.197244 3.757635 18 H 3.025522 2.854444 2.450575 3.924143 2.799545 19 H 3.732506 4.191815 3.896583 5.262628 4.274373 20 H 2.306864 3.591591 3.820095 4.437987 3.969607 11 12 13 14 15 11 H 0.000000 12 H 2.519652 0.000000 13 H 4.206430 2.420502 0.000000 14 H 4.952568 4.285170 2.483868 0.000000 15 H 4.464754 5.094053 4.296100 2.431564 0.000000 16 C 3.058412 4.927740 5.441178 4.624641 2.726307 17 H 2.860013 5.125880 6.052111 5.564294 3.785157 18 H 3.528015 5.165386 5.647753 4.717582 2.911756 19 H 4.009577 5.815182 6.031368 4.853431 2.601403 20 H 2.408923 3.864163 4.210695 3.910900 2.782741 16 17 18 19 20 16 C 0.000000 17 H 1.095817 0.000000 18 H 1.095580 1.773851 0.000000 19 H 1.098421 1.769812 1.767464 0.000000 20 H 2.156447 2.493502 3.081325 2.514706 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): 2.6765004 2.0667453 1.3641376 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 362.4833050879 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000370 0.000796 0.000076 Rot= 1.000000 0.000170 0.000018 0.000027 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) = -312.028852604 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.044810452 -0.028953077 -0.020166526 2 6 -0.000053604 -0.000010009 0.000034809 3 6 0.000006823 0.000010674 0.000010832 4 6 -0.000012083 -0.000030445 -0.000030575 5 6 0.000052993 -0.000024445 -0.000010143 6 6 -0.044834763 0.028967093 0.020144566 7 6 0.000012464 -0.000032337 0.000002799 8 1 0.000005558 0.000028637 0.000003435 9 1 -0.000008546 0.000012655 -0.000000887 10 1 0.000001764 -0.000001838 0.000001606 11 1 0.000001894 0.000002585 0.000004316 12 1 -0.000015810 -0.000003127 0.000014934 13 1 -0.000000773 0.000023638 -0.000004177 14 1 0.000005569 0.000007310 -0.000008745 15 1 0.000009471 -0.000011047 -0.000013925 16 6 -0.000008350 0.000008491 0.000007002 17 1 0.000008804 0.000002918 0.000003817 18 1 0.000003873 0.000001320 0.000003327 19 1 0.000007848 -0.000005390 -0.000002038 20 1 0.000006418 0.000006395 0.000005575 ------------------------------------------------------------------- Cartesian Forces: Max 0.044834763 RMS 0.010414743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055482072 RMS 0.006211872 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= -4.89D-06 DEPred=-5.00D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 4.0010D-01 6.0788D-02 Trust test= 9.77D-01 RLast= 2.03D-02 DXMaxT set to 2.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00299 0.00481 0.00785 0.01182 0.01807 Eigenvalues --- 0.01992 0.02059 0.02563 0.02798 0.04909 Eigenvalues --- 0.06285 0.06868 0.06883 0.07028 0.07076 Eigenvalues --- 0.10363 0.11672 0.12622 0.14517 0.15147 Eigenvalues --- 0.15954 0.15990 0.16008 0.16014 0.16158 Eigenvalues --- 0.16363 0.16382 0.16386 0.21744 0.22289 Eigenvalues --- 0.23735 0.28206 0.29350 0.30331 0.31030 Eigenvalues --- 0.32561 0.33471 0.33819 0.34000 0.34110 Eigenvalues --- 0.34117 0.34264 0.34321 0.34821 0.34884 Eigenvalues --- 0.35012 0.35070 0.35337 0.37165 0.51290 Eigenvalues --- 0.56093 1.04881 1.474991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.30431336D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02373 -0.02373 Iteration 1 RMS(Cart)= 0.00052098 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83726 0.00052 0.00000 0.00000 0.00000 2.83726 R2 3.40718 -0.05548 0.00000 0.00000 -0.00000 3.40718 R3 2.88065 -0.00002 0.00001 -0.00007 -0.00006 2.88060 R4 2.07893 0.00000 0.00000 0.00001 0.00001 2.07894 R5 2.53858 -0.00079 -0.00000 0.00002 0.00002 2.53859 R6 2.06095 -0.00002 0.00000 -0.00005 -0.00005 2.06090 R7 2.76881 -0.00139 -0.00001 0.00007 0.00006 2.76888 R8 2.05628 -0.00001 0.00000 -0.00003 -0.00002 2.05626 R9 2.53964 -0.00086 -0.00000 -0.00003 -0.00003 2.53961 R10 2.05644 0.00000 0.00000 0.00000 0.00000 2.05645 R11 2.84401 0.00047 0.00001 -0.00004 -0.00003 2.84398 R12 2.06096 -0.00002 0.00000 -0.00006 -0.00006 2.06090 R13 2.89211 -0.00001 0.00001 -0.00003 -0.00002 2.89210 R14 2.07025 -0.00000 -0.00001 0.00000 -0.00001 2.07025 R15 2.07000 -0.00001 0.00000 -0.00005 -0.00004 2.06995 R16 2.07513 -0.00001 0.00000 -0.00004 -0.00004 2.07509 R17 2.07038 0.00000 -0.00000 0.00001 0.00001 2.07039 R18 2.07079 -0.00000 0.00000 -0.00001 -0.00001 2.07078 R19 2.07035 -0.00000 0.00000 -0.00001 -0.00000 2.07034 R20 2.07571 -0.00001 0.00000 -0.00003 -0.00003 2.07568 A1 1.99357 -0.00000 0.00002 -0.00000 0.00002 1.99359 A2 1.90026 -0.00001 0.00002 -0.00008 -0.00006 1.90021 A3 1.91009 0.00001 0.00003 0.00005 0.00008 1.91016 A4 2.13652 -0.00245 0.00001 -0.00020 -0.00018 2.13633 A5 2.05231 0.00124 -0.00000 0.00003 0.00003 2.05233 A6 2.09318 0.00123 -0.00001 0.00015 0.00014 2.09332 A7 2.13475 -0.00443 -0.00000 0.00003 0.00003 2.13478 A8 2.09437 0.00221 0.00001 0.00002 0.00003 2.09439 A9 2.05405 0.00221 -0.00000 -0.00005 -0.00006 2.05399 A10 2.13998 -0.00444 0.00000 0.00012 0.00013 2.14010 A11 2.05361 0.00219 -0.00001 -0.00007 -0.00008 2.05353 A12 2.08873 0.00226 0.00001 -0.00004 -0.00004 2.08869 A13 2.14915 -0.00254 0.00001 -0.00009 -0.00007 2.14907 A14 2.08627 0.00125 -0.00002 0.00005 0.00003 2.08630 A15 2.04302 0.00131 0.00000 0.00007 0.00007 2.04309 A16 1.94527 0.00001 0.00005 -0.00000 0.00005 1.94531 A17 1.93335 -0.00000 0.00001 -0.00007 -0.00007 1.93329 A18 1.91774 -0.00000 0.00003 -0.00005 -0.00002 1.91773 A19 1.95061 -0.00004 0.00002 -0.00028 -0.00026 1.95034 A20 1.92776 -0.00000 0.00001 -0.00003 -0.00003 1.92774 A21 1.93553 0.00001 -0.00000 0.00011 0.00011 1.93564 A22 1.87779 0.00002 -0.00001 0.00006 0.00005 1.87784 A23 1.89349 0.00001 -0.00000 0.00007 0.00007 1.89356 A24 1.87606 0.00000 -0.00001 0.00008 0.00008 1.87614 A25 1.94659 -0.00001 0.00001 -0.00007 -0.00006 1.94653 A26 1.95006 -0.00001 -0.00000 -0.00003 -0.00003 1.95003 A27 1.92755 0.00000 0.00001 -0.00001 0.00001 1.92755 A28 1.88647 0.00001 -0.00000 0.00004 0.00004 1.88651 A29 1.87666 0.00001 -0.00001 0.00004 0.00003 1.87669 A30 1.87334 0.00000 -0.00001 0.00003 0.00002 1.87336 D1 2.69603 -0.00019 -0.00007 0.00057 0.00051 2.69654 D2 -0.49791 0.00019 -0.00007 0.00024 0.00018 -0.49773 D3 -1.44648 -0.00019 0.00001 0.00057 0.00058 -1.44590 D4 1.64276 0.00020 0.00001 0.00024 0.00025 1.64301 D5 3.12886 -0.00000 -0.00009 0.00031 0.00022 3.12909 D6 -1.04074 -0.00000 -0.00009 0.00030 0.00021 -1.04053 D7 1.04310 -0.00000 -0.00009 0.00031 0.00022 1.04332 D8 0.99355 0.00000 -0.00016 0.00038 0.00022 0.99377 D9 3.10713 0.00000 -0.00016 0.00037 0.00021 3.10734 D10 -1.09221 0.00000 -0.00016 0.00038 0.00022 -1.09199 D11 -0.06677 0.00044 -0.00002 -0.00062 -0.00064 -0.06741 D12 3.08223 0.00075 0.00004 -0.00055 -0.00051 3.08171 D13 3.12836 0.00005 -0.00002 -0.00028 -0.00030 3.12806 D14 -0.00583 0.00037 0.00004 -0.00021 -0.00017 -0.00600 D15 -0.24236 0.00102 0.00001 0.00010 0.00010 -0.24226 D16 2.94409 0.00073 0.00008 -0.00015 -0.00006 2.94402 D17 2.89199 0.00072 -0.00005 0.00003 -0.00002 2.89197 D18 -0.20474 0.00043 0.00003 -0.00022 -0.00019 -0.20493 D19 -0.02887 0.00043 0.00004 0.00059 0.00063 -0.02824 D20 -3.06267 0.00008 0.00007 0.00020 0.00027 -3.06241 D21 3.06700 0.00072 -0.00004 0.00084 0.00080 3.06780 D22 0.03319 0.00037 -0.00001 0.00045 0.00044 0.03363 D23 -1.71752 -0.00018 -0.00009 -0.00081 -0.00090 -1.71842 D24 2.42464 -0.00018 -0.00016 -0.00070 -0.00086 2.42378 D25 1.31878 0.00017 -0.00011 -0.00043 -0.00054 1.31823 D26 -0.82225 0.00017 -0.00019 -0.00031 -0.00050 -0.82276 D27 -3.07153 -0.00000 -0.00005 -0.00058 -0.00062 -3.07215 D28 -0.98158 -0.00001 -0.00005 -0.00070 -0.00075 -0.98233 D29 1.09644 0.00000 -0.00006 -0.00055 -0.00061 1.09583 D30 -0.92157 -0.00000 0.00001 -0.00070 -0.00069 -0.92226 D31 1.16838 -0.00001 0.00001 -0.00083 -0.00082 1.16756 D32 -3.03679 0.00000 0.00000 -0.00068 -0.00068 -3.03746 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-7.469150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094784 0.075456 0.030244 2 6 0 -0.021589 0.129062 1.528915 3 6 0 1.144628 0.090097 2.194536 4 6 0 2.429392 -0.090836 1.513704 5 6 0 2.521276 -0.497611 0.236139 6 6 0 1.322160 -0.839803 -0.606449 7 6 0 1.080680 -2.350458 -0.649274 8 1 0 0.252102 -2.610227 -1.316971 9 1 0 1.975988 -2.871970 -1.012942 10 1 0 0.856423 -2.738982 0.350280 11 1 0 1.439329 -0.452305 -1.624435 12 1 0 3.503412 -0.687236 -0.198395 13 1 0 3.335713 0.075730 2.092557 14 1 0 1.156078 0.187676 3.278218 15 1 0 -0.956756 0.252907 2.076177 16 6 0 -1.409634 -0.472440 -0.512538 17 1 0 -1.420232 -0.480248 -1.608270 18 1 0 -1.598565 -1.493512 -0.163241 19 1 0 -2.251365 0.148911 -0.178019 20 1 0 0.074249 1.085885 -0.370678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501414 0.000000 3 C 2.494097 1.343366 0.000000 4 C 2.932537 2.460873 1.465227 0.000000 5 C 2.685994 2.920641 2.464930 1.343905 0.000000 6 C 1.803000 2.702618 2.956646 2.506385 1.504968 7 C 2.780022 3.479587 3.748021 3.406375 2.508449 8 H 3.024601 3.959505 4.518743 4.370428 3.467629 9 H 3.750154 4.411071 4.444426 3.784735 2.737723 10 H 2.988022 3.222694 3.389400 3.292486 2.794371 11 H 2.317326 3.523618 3.868539 3.310408 2.152765 12 H 3.685239 4.009435 3.448801 2.107248 1.090582 13 H 4.002679 3.404704 2.193504 1.088224 2.106731 14 H 3.482325 2.109597 1.088126 2.193720 3.404060 15 H 2.227179 1.090583 2.111003 3.449715 4.005711 16 C 1.524347 2.540866 3.764167 4.357683 4.001650 17 H 2.179529 3.488465 4.622244 4.971717 4.351739 18 H 2.181847 2.825419 3.948676 4.583021 4.257277 19 H 2.167859 2.808188 4.143096 4.982860 4.834006 20 H 1.100125 2.129119 2.952563 3.237633 2.977184 6 7 8 9 10 6 C 0.000000 7 C 1.530433 0.000000 8 H 2.187296 1.095372 0.000000 9 H 2.173115 1.098092 1.769951 0.000000 10 H 2.176952 1.095605 1.778063 1.769036 0.000000 11 H 1.095527 2.163920 2.482069 2.552783 3.077039 12 H 2.224330 2.973084 3.939559 2.787395 3.393708 13 H 3.489589 4.299907 5.324275 4.492428 4.135821 14 H 4.021684 4.676859 5.455383 5.333643 4.150656 15 H 3.685643 4.284477 4.601340 5.282850 3.900992 16 C 2.757984 3.122068 2.824643 4.179783 3.319138 17 H 2.941707 3.266790 2.723667 4.196315 3.757785 18 H 3.025625 2.854634 2.450125 3.924228 2.800332 19 H 3.732451 4.191832 3.895818 5.262446 4.275204 20 H 2.306761 3.591514 3.819469 4.437762 3.970035 11 12 13 14 15 11 H 0.000000 12 H 2.519766 0.000000 13 H 4.206082 2.420475 0.000000 14 H 4.952355 4.285124 2.483774 0.000000 15 H 4.464648 5.094177 4.296155 2.431713 0.000000 16 C 3.058319 4.927762 5.441078 4.624766 2.726293 17 H 2.859743 5.125706 6.051797 5.564285 3.785165 18 H 3.528173 5.165412 5.647853 4.717848 2.911510 19 H 4.009340 5.815240 6.031278 4.853632 2.601581 20 H 2.408605 3.864297 4.210118 3.910445 2.782791 16 17 18 19 20 16 C 0.000000 17 H 1.095811 0.000000 18 H 1.095578 1.773871 0.000000 19 H 1.098404 1.769814 1.767462 0.000000 20 H 2.156481 2.493567 3.081335 2.514660 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): 2.6763264 2.0668469 1.3640171 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 362.4813072518 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000015 -0.000073 0.000056 Rot= 1.000000 0.000007 0.000006 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.028852682 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.044814387 -0.028955783 -0.020149425 2 6 -0.000008961 0.000009823 0.000009574 3 6 0.000007042 0.000003142 -0.000004099 4 6 -0.000008706 0.000003111 0.000000754 5 6 0.000009016 0.000007067 -0.000007396 6 6 -0.044818706 0.028941061 0.020150765 7 6 0.000000273 -0.000008368 -0.000005826 8 1 -0.000000960 0.000000884 -0.000001713 9 1 0.000000055 0.000001575 -0.000000361 10 1 0.000000033 0.000004215 -0.000003571 11 1 0.000002849 -0.000002705 -0.000002035 12 1 -0.000000778 -0.000002518 0.000003840 13 1 0.000000773 0.000000797 0.000003968 14 1 0.000004362 -0.000003735 0.000001204 15 1 0.000001992 -0.000007149 -0.000000910 16 6 -0.000001409 0.000007198 -0.000000335 17 1 -0.000000337 -0.000000066 -0.000000359 18 1 0.000001470 -0.000000182 0.000000087 19 1 -0.000000495 -0.000001022 -0.000000317 20 1 -0.000001899 0.000002653 0.000006155 ------------------------------------------------------------------- Cartesian Forces: Max 0.044818706 RMS 0.010412430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055470952 RMS 0.006210614 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= -7.83D-08 DEPred=-7.47D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.90D-03 DXMaxT set to 2.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00303 0.00482 0.00804 0.01019 0.01804 Eigenvalues --- 0.01989 0.02077 0.02700 0.02791 0.04920 Eigenvalues --- 0.06418 0.06865 0.06884 0.07020 0.07103 Eigenvalues --- 0.10381 0.11650 0.12532 0.14408 0.15210 Eigenvalues --- 0.15953 0.15980 0.16007 0.16028 0.16164 Eigenvalues --- 0.16295 0.16367 0.16567 0.21360 0.22183 Eigenvalues --- 0.23744 0.28269 0.29203 0.30299 0.31148 Eigenvalues --- 0.32435 0.33429 0.33832 0.33981 0.34099 Eigenvalues --- 0.34114 0.34263 0.34428 0.34752 0.34889 Eigenvalues --- 0.35025 0.35056 0.35424 0.37214 0.51270 Eigenvalues --- 0.56063 1.05069 1.475161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.16794288D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11815 -0.11153 -0.00662 Iteration 1 RMS(Cart)= 0.00014758 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83726 0.00052 0.00000 0.00003 0.00003 2.83729 R2 3.40718 -0.05547 -0.00000 0.00000 -0.00000 3.40718 R3 2.88060 -0.00000 -0.00000 -0.00001 -0.00001 2.88059 R4 2.07894 -0.00000 0.00000 0.00000 0.00000 2.07894 R5 2.53859 -0.00080 0.00000 0.00001 0.00001 2.53860 R6 2.06090 -0.00000 -0.00000 -0.00001 -0.00001 2.06089 R7 2.76888 -0.00143 0.00000 -0.00002 -0.00001 2.76887 R8 2.05626 0.00000 -0.00000 0.00000 0.00000 2.05626 R9 2.53961 -0.00084 -0.00000 0.00001 0.00000 2.53962 R10 2.05645 0.00000 0.00000 0.00001 0.00001 2.05646 R11 2.84398 0.00049 -0.00000 0.00002 0.00002 2.84400 R12 2.06090 -0.00000 -0.00001 -0.00000 -0.00001 2.06089 R13 2.89210 0.00000 0.00000 -0.00000 0.00000 2.89210 R14 2.07025 0.00000 -0.00000 0.00001 0.00001 2.07025 R15 2.06995 0.00000 -0.00000 0.00001 0.00000 2.06996 R16 2.07509 -0.00000 -0.00000 0.00000 -0.00000 2.07509 R17 2.07039 -0.00000 0.00000 -0.00001 -0.00001 2.07038 R18 2.07078 0.00000 -0.00000 0.00000 0.00000 2.07079 R19 2.07034 -0.00000 0.00000 0.00000 0.00000 2.07035 R20 2.07568 -0.00000 -0.00000 0.00000 -0.00000 2.07568 A1 1.99359 0.00000 0.00001 0.00002 0.00003 1.99362 A2 1.90021 -0.00001 -0.00000 -0.00006 -0.00006 1.90015 A3 1.91016 -0.00000 0.00002 -0.00001 0.00000 1.91017 A4 2.13633 -0.00243 -0.00002 -0.00004 -0.00006 2.13628 A5 2.05233 0.00123 0.00000 0.00003 0.00003 2.05236 A6 2.09332 0.00121 0.00001 0.00002 0.00003 2.09335 A7 2.13478 -0.00444 0.00000 -0.00001 -0.00000 2.13478 A8 2.09439 0.00222 0.00001 0.00004 0.00004 2.09443 A9 2.05399 0.00222 -0.00001 -0.00003 -0.00004 2.05395 A10 2.14010 -0.00446 0.00002 -0.00000 0.00001 2.14012 A11 2.05353 0.00220 -0.00001 -0.00002 -0.00003 2.05350 A12 2.08869 0.00226 -0.00000 0.00002 0.00001 2.08871 A13 2.14907 -0.00250 -0.00001 -0.00001 -0.00002 2.14906 A14 2.08630 0.00124 -0.00000 -0.00001 -0.00001 2.08629 A15 2.04309 0.00129 0.00001 0.00002 0.00002 2.04311 A16 1.94531 0.00001 0.00002 0.00006 0.00008 1.94540 A17 1.93329 -0.00000 -0.00001 -0.00004 -0.00004 1.93324 A18 1.91773 -0.00001 0.00001 -0.00006 -0.00005 1.91767 A19 1.95034 -0.00000 -0.00003 0.00000 -0.00002 1.95032 A20 1.92774 -0.00000 -0.00000 0.00000 0.00000 1.92774 A21 1.93564 -0.00000 0.00001 -0.00003 -0.00002 1.93562 A22 1.87784 0.00000 0.00000 0.00001 0.00001 1.87785 A23 1.89356 0.00000 0.00001 0.00000 0.00001 1.89357 A24 1.87614 0.00000 0.00001 0.00002 0.00002 1.87616 A25 1.94653 0.00000 -0.00000 0.00001 0.00000 1.94653 A26 1.95003 -0.00000 -0.00000 -0.00002 -0.00002 1.95001 A27 1.92755 0.00000 0.00000 0.00001 0.00001 1.92757 A28 1.88651 0.00000 0.00000 -0.00001 -0.00000 1.88651 A29 1.87669 -0.00000 0.00000 0.00000 0.00000 1.87669 A30 1.87336 0.00000 -0.00000 0.00000 0.00000 1.87336 D1 2.69654 -0.00019 0.00004 0.00024 0.00028 2.69682 D2 -0.49773 0.00020 0.00000 0.00038 0.00039 -0.49735 D3 -1.44590 -0.00019 0.00007 0.00019 0.00026 -1.44564 D4 1.64301 0.00020 0.00003 0.00034 0.00037 1.64338 D5 3.12909 -0.00000 0.00000 -0.00006 -0.00006 3.12903 D6 -1.04053 -0.00000 -0.00000 -0.00007 -0.00007 -1.04060 D7 1.04332 -0.00000 0.00000 -0.00007 -0.00007 1.04325 D8 0.99377 0.00000 -0.00002 0.00001 -0.00001 0.99377 D9 3.10734 0.00000 -0.00002 -0.00000 -0.00002 3.10732 D10 -1.09199 0.00000 -0.00002 -0.00000 -0.00002 -1.09201 D11 -0.06741 0.00046 -0.00008 -0.00005 -0.00013 -0.06754 D12 3.08171 0.00076 -0.00005 0.00009 0.00004 3.08176 D13 3.12806 0.00006 -0.00004 -0.00019 -0.00023 3.12783 D14 -0.00600 0.00037 -0.00001 -0.00005 -0.00006 -0.00606 D15 -0.24226 0.00101 0.00001 -0.00010 -0.00008 -0.24234 D16 2.94402 0.00073 0.00002 0.00003 0.00005 2.94407 D17 2.89197 0.00071 -0.00002 -0.00023 -0.00025 2.89172 D18 -0.20493 0.00043 -0.00002 -0.00010 -0.00012 -0.20506 D19 -0.02824 0.00041 0.00009 0.00008 0.00017 -0.02807 D20 -3.06241 0.00008 0.00005 0.00015 0.00020 -3.06221 D21 3.06780 0.00069 0.00008 -0.00005 0.00004 3.06784 D22 0.03363 0.00036 0.00005 0.00002 0.00007 0.03370 D23 -1.71842 -0.00017 -0.00013 -0.00000 -0.00013 -1.71855 D24 2.42378 -0.00016 -0.00015 0.00005 -0.00009 2.42369 D25 1.31823 0.00016 -0.00010 -0.00007 -0.00017 1.31807 D26 -0.82276 0.00016 -0.00011 -0.00001 -0.00012 -0.82288 D27 -3.07215 0.00000 -0.00009 0.00013 0.00004 -3.07211 D28 -0.98233 0.00000 -0.00010 0.00015 0.00004 -0.98229 D29 1.09583 0.00000 -0.00009 0.00015 0.00006 1.09589 D30 -0.92226 -0.00000 -0.00008 0.00008 0.00001 -0.92226 D31 1.16756 -0.00000 -0.00009 0.00010 0.00001 1.16757 D32 -3.03746 -0.00000 -0.00008 0.00010 0.00002 -3.03744 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.596061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5014 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.803 -DE/DX = -0.0555 ! ! R3 R(1,16) 1.5243 -DE/DX = 0.0 ! ! R4 R(1,20) 1.1001 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3434 -DE/DX = -0.0008 ! ! R6 R(2,15) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4652 -DE/DX = -0.0014 ! ! R8 R(3,14) 1.0881 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3439 -DE/DX = -0.0008 ! ! R10 R(4,13) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.505 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5304 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0955 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0954 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0981 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0958 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.2242 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.8738 -DE/DX = 0.0 ! ! A3 A(16,1,20) 109.4443 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.4029 -DE/DX = -0.0024 ! ! A5 A(1,2,15) 117.59 -DE/DX = 0.0012 ! ! A6 A(3,2,15) 119.9385 -DE/DX = 0.0012 ! ! A7 A(2,3,4) 122.3138 -DE/DX = -0.0044 ! ! A8 A(2,3,14) 119.9999 -DE/DX = 0.0022 ! ! A9 A(4,3,14) 117.6849 -DE/DX = 0.0022 ! ! A10 A(3,4,5) 122.6189 -DE/DX = -0.0045 ! ! A11 A(3,4,13) 117.6586 -DE/DX = 0.0022 ! ! A12 A(5,4,13) 119.6733 -DE/DX = 0.0023 ! ! A13 A(4,5,6) 123.1328 -DE/DX = -0.0025 ! ! A14 A(4,5,12) 119.5363 -DE/DX = 0.0012 ! ! A15 A(6,5,12) 117.0604 -DE/DX = 0.0013 ! ! A16 A(5,6,7) 111.4582 -DE/DX = 0.0 ! ! A17 A(5,6,11) 110.7691 -DE/DX = 0.0 ! ! A18 A(7,6,11) 109.8776 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7463 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.4511 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.9041 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5922 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4931 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.4947 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.5278 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7286 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4406 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0889 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5265 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3355 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 154.5002 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -28.518 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -82.8441 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 94.1376 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 179.2835 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.6179 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.7781 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 56.939 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 178.0377 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -62.5664 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -3.8624 -DE/DX = 0.0005 ! ! D12 D(1,2,3,14) 176.5692 -DE/DX = 0.0008 ! ! D13 D(15,2,3,4) 179.2247 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -0.3438 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) -13.8803 -DE/DX = 0.001 ! ! D16 D(2,3,4,13) 168.6802 -DE/DX = 0.0007 ! ! D17 D(14,3,4,5) 165.6976 -DE/DX = 0.0007 ! ! D18 D(14,3,4,13) -11.7419 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) -1.6178 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -175.4629 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 175.772 -DE/DX = 0.0007 ! ! D22 D(13,4,5,12) 1.9269 -DE/DX = 0.0004 ! ! D23 D(4,5,6,7) -98.4579 -DE/DX = -0.0002 ! ! D24 D(4,5,6,11) 138.8723 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 75.5293 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -47.1405 -DE/DX = 0.0002 ! ! D27 D(5,6,7,8) -176.0215 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -56.2834 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 62.7866 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -52.8418 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 66.8963 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -174.0337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02462592 RMS(Int)= 0.00171725 Iteration 2 RMS(Cart)= 0.00008926 RMS(Int)= 0.00171627 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00171627 Iteration 1 RMS(Cart)= 0.00066357 RMS(Int)= 0.00004628 Iteration 2 RMS(Cart)= 0.00001789 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00004691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115756 0.082858 0.031479 2 6 0 -0.029543 0.137198 1.528996 3 6 0 1.140109 0.093901 2.189796 4 6 0 2.427290 -0.093910 1.512669 5 6 0 2.531666 -0.505841 0.236913 6 6 0 1.345018 -0.852208 -0.620750 7 6 0 1.105424 -2.363224 -0.661381 8 1 0 0.286454 -2.626150 -1.339617 9 1 0 2.006153 -2.885270 -1.010603 10 1 0 0.867554 -2.748254 0.336370 11 1 0 1.476040 -0.468394 -1.638446 12 1 0 3.518912 -0.697350 -0.185022 13 1 0 3.330237 0.072507 2.096821 14 1 0 1.152882 0.193989 3.273235 15 1 0 -0.960532 0.266118 2.082167 16 6 0 -1.437889 -0.458847 -0.499683 17 1 0 -1.457865 -0.467354 -1.595280 18 1 0 -1.628894 -1.478731 -0.148047 19 1 0 -2.273646 0.166903 -0.158454 20 1 0 0.054891 1.092155 -0.371606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500981 0.000000 3 C 2.497128 1.344104 0.000000 4 C 2.948262 2.467732 1.466496 0.000000 5 C 2.719855 2.939859 2.471816 1.344669 0.000000 6 C 1.853000 2.736740 2.972588 2.509542 1.504556 7 C 2.820399 3.512550 3.764024 3.409342 2.508181 8 H 3.062744 3.995609 4.536977 4.373895 3.467295 9 H 3.794498 4.441726 4.457359 3.786285 2.737543 10 H 3.012482 3.248534 3.404015 3.295754 2.794204 11 H 2.371991 3.558962 3.883872 3.312799 2.152375 12 H 3.723762 4.028133 3.453193 2.106640 1.090577 13 H 4.017538 3.408039 2.192206 1.088229 2.105104 14 H 3.482926 2.108014 1.088127 2.192394 3.407354 15 H 2.225433 1.090577 2.110434 3.454169 4.024466 16 C 1.524340 2.540521 3.766284 4.372910 4.037592 17 H 2.179526 3.488078 4.625070 4.989312 4.390304 18 H 2.181829 2.825177 3.950450 4.596557 4.290101 19 H 2.167863 2.807912 4.144072 4.995946 4.868257 20 H 1.100126 2.128699 2.955501 3.253539 3.009701 6 7 8 9 10 6 C 0.000000 7 C 1.530433 0.000000 8 H 2.187281 1.095375 0.000000 9 H 2.173115 1.098090 1.769960 0.000000 10 H 2.176933 1.095599 1.778066 1.769044 0.000000 11 H 1.095530 2.163883 2.482000 2.552743 3.076997 12 H 2.222534 2.971023 3.937277 2.785143 3.392308 13 H 3.490184 4.300030 5.325080 4.489736 4.137715 14 H 4.036652 4.692845 5.475608 5.344265 4.166939 15 H 3.724509 4.325351 4.650676 5.319557 3.933972 16 C 2.813176 3.181389 2.894141 4.243818 3.354912 17 H 2.992319 3.322189 2.787187 4.264690 3.786997 18 H 3.075732 2.919303 2.530804 3.991982 2.842287 19 H 3.787747 4.251187 3.968678 5.325279 4.313946 20 H 2.346710 3.623152 3.849216 4.476120 3.988783 11 12 13 14 15 11 H 0.000000 12 H 2.517576 0.000000 13 H 4.205097 2.415593 0.000000 14 H 4.966668 4.283938 2.477818 0.000000 15 H 4.507698 5.112126 4.295160 2.427008 0.000000 16 C 3.128554 4.972502 5.455199 4.623115 2.723855 17 H 2.934222 5.177841 6.070336 5.563795 3.782715 18 H 3.589245 5.206902 5.660279 4.716083 2.909477 19 H 4.080946 5.856737 6.041414 4.849569 2.598941 20 H 2.461679 3.903407 4.226193 3.911157 2.781082 16 17 18 19 20 16 C 0.000000 17 H 1.095812 0.000000 18 H 1.095580 1.773871 0.000000 19 H 1.098403 1.769816 1.767463 0.000000 20 H 2.156479 2.493567 3.081325 2.514678 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): 2.6235430 2.0594437 1.3456939 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 360.9007624144 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-13362/557159/Gau-28195.chk" B after Tr= -0.001214 -0.000800 -0.002448 Rot= 1.000000 0.000001 -0.000088 -0.000080 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) = -312.023134732 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.046521411 -0.028488985 -0.020608819 2 6 0.001592477 -0.000413968 -0.000734129 3 6 0.000072875 -0.000064338 -0.000580230 4 6 -0.000499169 -0.000011087 -0.000385602 5 6 -0.001451915 0.000492401 0.001003475 6 6 -0.046376583 0.028587311 0.021484229 7 6 -0.000939980 0.000908534 0.000301001 8 1 -0.000237527 0.000075105 -0.000053038 9 1 0.000177365 -0.000054402 -0.000086784 10 1 0.000068037 0.000000877 -0.000048524 11 1 -0.001623121 0.001197517 0.000573042 12 1 0.000131793 -0.000153302 -0.000035247 13 1 0.000006503 0.000034692 0.000085041 14 1 0.000066979 -0.000019936 0.000057047 15 1 -0.000122978 -0.000059578 0.000050086 16 6 0.001870020 -0.001359811 -0.000816490 17 1 -0.000053372 0.000000735 0.000060707 18 1 0.000016059 -0.000218068 -0.000036836 19 1 0.000103239 0.000171017 0.000204068 20 1 0.000677886 -0.000624714 -0.000432997 ------------------------------------------------------------------- Cartesian Forces: Max 0.046521411 RMS 0.010685743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061919262 RMS 0.006963869 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 --- 0.00303 0.00482 0.00804 0.01019 0.01804 Eigenvalues --- 0.01989 0.02077 0.02700 0.02791 0.04920 Eigenvalues --- 0.06418 0.06865 0.06884 0.07020 0.07103 Eigenvalues --- 0.10381 0.11651 0.12532 0.14408 0.15210 Eigenvalues --- 0.15953 0.15980 0.16007 0.16028 0.16164 Eigenvalues --- 0.16295 0.16367 0.16567 0.21356 0.22182 Eigenvalues --- 0.23744 0.28269 0.29203 0.30300 0.31149 Eigenvalues --- 0.32438 0.33429 0.33832 0.33981 0.34099 Eigenvalues --- 0.34114 0.34263 0.34429 0.34752 0.34889 Eigenvalues --- 0.35025 0.35056 0.35424 0.37215 0.51270 Eigenvalues --- 0.56054 1.05035 1.475151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.81371797D-04 EMin= 3.02704290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380664 RMS(Int)= 0.00016068 Iteration 2 RMS(Cart)= 0.00023790 RMS(Int)= 0.00002527 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002527 Iteration 1 RMS(Cart)= 0.00000110 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 2.83644 -0.00021 0.00000 -0.00406 -0.00406 2.83239 R2 3.50166 -0.06192 0.00000 0.00000 0.00000 3.50166 R3 2.88059 -0.00097 0.00000 -0.00354 -0.00354 2.87705 R4 2.07894 -0.00031 0.00000 -0.00170 -0.00170 2.07724 R5 2.53999 -0.00130 0.00000 -0.00109 -0.00109 2.53890 R6 2.06089 0.00012 0.00000 0.00065 0.00065 2.06155 R7 2.77128 -0.00216 0.00000 -0.00288 -0.00288 2.76839 R8 2.05626 0.00006 0.00000 0.00014 0.00014 2.05640 R9 2.54106 -0.00133 0.00000 -0.00126 -0.00126 2.53979 R10 2.05646 0.00006 0.00000 0.00023 0.00023 2.05668 R11 2.84320 0.00000 0.00000 -0.00364 -0.00364 2.83956 R12 2.06089 0.00016 0.00000 0.00081 0.00081 2.06170 R13 2.89210 -0.00077 0.00000 -0.00461 -0.00461 2.88749 R14 2.07025 -0.00031 0.00000 -0.00081 -0.00081 2.06944 R15 2.06996 0.00019 0.00000 -0.00002 -0.00002 2.06994 R16 2.07509 0.00020 0.00000 0.00085 0.00085 2.07594 R17 2.07038 -0.00006 0.00000 -0.00012 -0.00012 2.07026 R18 2.07079 -0.00006 0.00000 -0.00021 -0.00021 2.07058 R19 2.07035 0.00019 0.00000 0.00006 0.00006 2.07040 R20 2.07568 0.00008 0.00000 0.00075 0.00075 2.07643 A1 1.99362 0.00219 0.00000 0.00554 0.00547 1.99909 A2 1.90015 -0.00045 0.00000 0.00810 0.00800 1.90815 A3 1.91017 0.00044 0.00000 0.00738 0.00729 1.91746 A4 2.14041 -0.00288 0.00000 0.00192 0.00191 2.14232 A5 2.05026 0.00138 0.00000 -0.00051 -0.00052 2.04975 A6 2.09129 0.00151 0.00000 -0.00113 -0.00114 2.09016 A7 2.14234 -0.00514 0.00000 0.00021 0.00019 2.14253 A8 2.09066 0.00264 0.00000 0.00042 0.00042 2.09108 A9 2.05016 0.00250 0.00000 -0.00067 -0.00066 2.04950 A10 2.14770 -0.00523 0.00000 0.00004 0.00002 2.14772 A11 2.04974 0.00254 0.00000 -0.00039 -0.00039 2.04936 A12 2.08486 0.00268 0.00000 0.00015 0.00015 2.08501 A13 2.15332 -0.00293 0.00000 0.00272 0.00271 2.15603 A14 2.08418 0.00152 0.00000 -0.00168 -0.00168 2.08250 A15 2.04093 0.00141 0.00000 -0.00099 -0.00098 2.03994 A16 1.94540 0.00194 0.00000 0.00869 0.00862 1.95402 A17 1.93324 0.00004 0.00000 0.00510 0.00500 1.93825 A18 1.91767 0.00011 0.00000 0.00645 0.00636 1.92403 A19 1.95032 -0.00016 0.00000 -0.00022 -0.00022 1.95010 A20 1.92774 -0.00003 0.00000 0.00048 0.00048 1.92822 A21 1.93562 0.00004 0.00000 0.00025 0.00025 1.93587 A22 1.87785 0.00011 0.00000 -0.00005 -0.00005 1.87780 A23 1.89357 0.00003 0.00000 0.00020 0.00020 1.89378 A24 1.87616 0.00001 0.00000 -0.00070 -0.00070 1.87546 A25 1.94653 0.00014 0.00000 0.00054 0.00054 1.94707 A26 1.95001 0.00006 0.00000 -0.00041 -0.00041 1.94961 A27 1.92757 -0.00041 0.00000 0.00017 0.00017 1.92774 A28 1.88651 -0.00006 0.00000 0.00042 0.00042 1.88693 A29 1.87669 0.00012 0.00000 -0.00033 -0.00033 1.87636 A30 1.87336 0.00015 0.00000 -0.00042 -0.00042 1.87294 D1 2.69714 -0.00191 0.00000 -0.02437 -0.02439 2.67275 D2 -0.49767 -0.00159 0.00000 -0.01844 -0.01846 -0.51613 D3 -1.44532 -0.00015 0.00000 -0.00484 -0.00482 -1.45013 D4 1.64305 0.00016 0.00000 0.00109 0.00111 1.64417 D5 3.12903 0.00055 0.00000 0.00193 0.00195 3.13098 D6 -1.04060 0.00062 0.00000 0.00257 0.00258 -1.03802 D7 1.04325 0.00058 0.00000 0.00188 0.00190 1.04515 D8 0.99377 -0.00074 0.00000 -0.01809 -0.01811 0.97566 D9 3.10732 -0.00067 0.00000 -0.01746 -0.01747 3.08985 D10 -1.09201 -0.00071 0.00000 -0.01814 -0.01816 -1.11017 D11 -0.06831 -0.00070 0.00000 -0.00341 -0.00341 -0.07171 D12 3.08048 -0.00013 0.00000 0.00305 0.00305 3.08353 D13 3.12772 -0.00102 0.00000 -0.00949 -0.00949 3.11823 D14 -0.00668 -0.00044 0.00000 -0.00303 -0.00303 -0.00971 D15 -0.24404 0.00027 0.00000 0.00351 0.00352 -0.24052 D16 2.94285 0.00022 0.00000 0.00880 0.00880 2.95165 D17 2.89052 -0.00029 0.00000 -0.00280 -0.00280 2.88772 D18 -0.20578 -0.00034 0.00000 0.00249 0.00249 -0.20329 D19 -0.02874 -0.00005 0.00000 0.00810 0.00810 -0.02065 D20 -3.06233 -0.00022 0.00000 0.00765 0.00765 -3.05468 D21 3.06668 -0.00001 0.00000 0.00270 0.00270 3.06938 D22 0.03309 -0.00018 0.00000 0.00225 0.00225 0.03534 D23 -1.71827 0.00019 0.00000 -0.02207 -0.02206 -1.74033 D24 2.42396 -0.00133 0.00000 -0.04008 -0.04010 2.38387 D25 1.31779 0.00037 0.00000 -0.02168 -0.02166 1.29613 D26 -0.82316 -0.00115 0.00000 -0.03969 -0.03970 -0.86286 D27 -3.07211 -0.00081 0.00000 -0.00840 -0.00842 -3.08053 D28 -0.98229 -0.00079 0.00000 -0.00828 -0.00830 -0.99059 D29 1.09589 -0.00077 0.00000 -0.00868 -0.00870 1.08719 D30 -0.92226 0.00064 0.00000 0.00866 0.00868 -0.91358 D31 1.16757 0.00067 0.00000 0.00877 0.00879 1.17636 D32 -3.03744 0.00068 0.00000 0.00837 0.00839 -3.02904 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.063858 0.001800 NO RMS Displacement 0.023793 0.001200 NO Predicted change in Energy=-1.419703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114276 0.089243 0.035821 2 6 0 -0.026291 0.155532 1.530601 3 6 0 1.142066 0.111710 2.192481 4 6 0 2.427180 -0.092526 1.519497 5 6 0 2.529748 -0.515793 0.248015 6 6 0 1.344989 -0.850080 -0.613662 7 6 0 1.091394 -2.355541 -0.677247 8 1 0 0.265848 -2.599525 -1.354571 9 1 0 1.985188 -2.880843 -1.040532 10 1 0 0.856290 -2.754845 0.315467 11 1 0 1.465495 -0.443233 -1.623216 12 1 0 3.516576 -0.725745 -0.167180 13 1 0 3.330544 0.066284 2.105343 14 1 0 1.154654 0.218017 3.275405 15 1 0 -0.957223 0.288399 2.083616 16 6 0 -1.422599 -0.479433 -0.495972 17 1 0 -1.438802 -0.495642 -1.591434 18 1 0 -1.596094 -1.500138 -0.137610 19 1 0 -2.271428 0.133111 -0.161853 20 1 0 0.055246 1.091144 -0.383412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498834 0.000000 3 C 2.496014 1.343527 0.000000 4 C 2.948445 2.466004 1.464970 0.000000 5 C 2.720654 2.937523 2.469893 1.344002 0.000000 6 C 1.853000 2.736700 2.973325 2.509062 1.502628 7 C 2.817636 3.525521 3.784869 3.425090 2.511901 8 H 3.050763 3.999987 4.549740 4.383682 3.469217 9 H 3.793112 4.458290 4.485377 3.811013 2.747792 10 H 3.018118 3.275025 3.438312 3.317427 2.796134 11 H 2.351938 3.539846 3.869382 3.305220 2.153929 12 H 3.726727 4.026291 3.450743 2.105381 1.091007 13 H 4.018735 3.406851 2.190682 1.088349 2.104698 14 H 3.481619 2.107813 1.088201 2.190655 3.405062 15 H 2.223440 1.090923 2.109523 3.452175 4.021831 16 C 1.522467 2.541624 3.762279 4.362638 4.021926 17 H 2.178169 3.488025 4.620365 4.978575 4.374171 18 H 2.179907 2.826385 3.940165 4.573194 4.259133 19 H 2.166634 2.811679 4.146720 4.995474 4.862135 20 H 1.099227 2.132010 2.962380 3.263159 3.017302 6 7 8 9 10 6 C 0.000000 7 C 1.527994 0.000000 8 H 2.184959 1.095364 0.000000 9 H 2.171652 1.098538 1.770280 0.000000 10 H 2.174910 1.095536 1.778137 1.768903 0.000000 11 H 1.095101 2.166040 2.482120 2.559599 3.077852 12 H 2.220494 2.966127 3.935502 2.784302 3.380431 13 H 3.489290 4.315302 5.335719 4.515758 4.157445 14 H 4.037561 4.717060 5.492285 5.377735 4.205730 15 H 3.724463 4.337005 4.653723 5.334995 3.959358 16 C 2.794776 3.142102 2.843033 4.204323 3.321034 17 H 2.971726 3.270604 2.718135 4.209084 3.742688 18 H 3.049454 2.871500 2.481224 3.942993 2.791730 19 H 3.774820 4.215162 3.915054 5.289119 4.283777 20 H 2.341966 3.611036 3.822113 4.464658 3.990205 11 12 13 14 15 11 H 0.000000 12 H 2.531163 0.000000 13 H 4.200021 2.413769 0.000000 14 H 4.952813 4.280275 2.475189 0.000000 15 H 4.488368 5.109740 4.293570 2.425972 0.000000 16 C 3.100496 4.956231 5.445825 4.620817 2.731376 17 H 2.904944 5.161125 6.060411 5.560705 3.788486 18 H 3.563341 5.171069 5.635271 4.708221 2.922476 19 H 4.053683 5.851380 6.043734 4.853863 2.606411 20 H 2.424919 3.915181 4.239318 3.918927 2.784909 16 17 18 19 20 16 C 0.000000 17 H 1.095701 0.000000 18 H 1.095611 1.774079 0.000000 19 H 1.098797 1.769830 1.767531 0.000000 20 H 2.159493 2.491865 3.082545 2.525931 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): 2.6316730 2.0667256 1.3451847 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 361.2053968491 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-13362/557159/Gau-28195.chk" B after Tr= 0.001714 0.003715 0.001877 Rot= 1.000000 0.000522 0.000136 0.000278 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) = -312.023288809 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.047579169 -0.030561464 -0.021080187 2 6 0.000074303 -0.000115914 -0.000055703 3 6 -0.000020200 -0.000021823 -0.000005110 4 6 0.000036500 0.000035236 0.000051599 5 6 -0.000098662 -0.000120027 0.000066033 6 6 -0.047473943 0.030791086 0.021054996 7 6 -0.000092263 0.000060933 0.000058097 8 1 -0.000003756 0.000002377 0.000009697 9 1 -0.000002913 -0.000002935 -0.000005395 10 1 -0.000000798 -0.000060837 0.000021558 11 1 -0.000137258 0.000130227 0.000061028 12 1 0.000015637 -0.000015737 -0.000012427 13 1 -0.000004134 0.000009019 -0.000040882 14 1 -0.000026714 0.000040681 0.000002269 15 1 -0.000015393 0.000047483 0.000015372 16 6 0.000070903 -0.000123940 -0.000041693 17 1 -0.000007865 0.000007116 0.000009177 18 1 -0.000005218 -0.000026697 -0.000019065 19 1 -0.000000053 -0.000002265 0.000009692 20 1 0.000112655 -0.000072520 -0.000099056 ------------------------------------------------------------------- Cartesian Forces: Max 0.047579169 RMS 0.011020820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059116391 RMS 0.006618055 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= -1.54D-04 DEPred=-1.42D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 4.0010D-01 2.5566D-01 Trust test= 1.09D+00 RLast= 8.52D-02 DXMaxT set to 2.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00481 0.00781 0.01022 0.01801 Eigenvalues --- 0.01990 0.02077 0.02706 0.02790 0.04903 Eigenvalues --- 0.06003 0.06864 0.06880 0.07020 0.07089 Eigenvalues --- 0.10454 0.11747 0.12521 0.14440 0.15226 Eigenvalues --- 0.15953 0.15985 0.16007 0.16025 0.16162 Eigenvalues --- 0.16291 0.16369 0.16568 0.21346 0.22184 Eigenvalues --- 0.23725 0.28308 0.29227 0.30275 0.31181 Eigenvalues --- 0.32498 0.33431 0.33831 0.33977 0.34098 Eigenvalues --- 0.34114 0.34266 0.34431 0.34754 0.34884 Eigenvalues --- 0.35026 0.35059 0.35437 0.37183 0.51277 Eigenvalues --- 0.56080 1.05837 1.475921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.00160741D-06 EMin= 3.01864525D-03 Quartic linear search produced a step of 0.09642. Iteration 1 RMS(Cart)= 0.00522590 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 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 2.83239 0.00047 -0.00039 -0.00002 -0.00042 2.83197 R2 3.50166 -0.05912 0.00000 0.00000 0.00000 3.50166 R3 2.87705 0.00002 -0.00034 0.00039 0.00005 2.87710 R4 2.07724 -0.00001 -0.00016 0.00004 -0.00012 2.07711 R5 2.53890 -0.00085 -0.00011 0.00001 -0.00010 2.53880 R6 2.06155 0.00003 0.00006 0.00005 0.00011 2.06166 R7 2.76839 -0.00143 -0.00028 0.00016 -0.00012 2.76828 R8 2.05640 0.00001 0.00001 0.00001 0.00003 2.05643 R9 2.53979 -0.00086 -0.00012 0.00016 0.00003 2.53983 R10 2.05668 -0.00002 0.00002 -0.00009 -0.00006 2.05662 R11 2.83956 0.00042 -0.00035 -0.00009 -0.00044 2.83911 R12 2.06170 0.00002 0.00008 0.00005 0.00013 2.06183 R13 2.88749 0.00002 -0.00044 0.00046 0.00001 2.88750 R14 2.06944 -0.00002 -0.00008 0.00002 -0.00006 2.06938 R15 2.06994 -0.00000 -0.00000 -0.00008 -0.00009 2.06985 R16 2.07594 0.00000 0.00008 -0.00003 0.00006 2.07599 R17 2.07026 0.00004 -0.00001 0.00014 0.00013 2.07039 R18 2.07058 -0.00001 -0.00002 -0.00002 -0.00004 2.07053 R19 2.07040 0.00002 0.00001 -0.00000 0.00000 2.07041 R20 2.07643 0.00000 0.00007 -0.00003 0.00004 2.07647 A1 1.99909 0.00008 0.00053 -0.00032 0.00020 1.99928 A2 1.90815 0.00003 0.00077 -0.00002 0.00075 1.90890 A3 1.91746 0.00005 0.00070 -0.00016 0.00053 1.91799 A4 2.14232 -0.00254 0.00018 0.00025 0.00043 2.14275 A5 2.04975 0.00130 -0.00005 -0.00020 -0.00025 2.04950 A6 2.09016 0.00126 -0.00011 -0.00013 -0.00024 2.08992 A7 2.14253 -0.00466 0.00002 0.00020 0.00021 2.14274 A8 2.09108 0.00229 0.00004 -0.00035 -0.00031 2.09078 A9 2.04950 0.00237 -0.00006 0.00016 0.00010 2.04960 A10 2.14772 -0.00472 0.00000 0.00015 0.00015 2.14787 A11 2.04936 0.00236 -0.00004 0.00019 0.00016 2.04951 A12 2.08501 0.00237 0.00001 -0.00034 -0.00032 2.08469 A13 2.15603 -0.00269 0.00026 0.00048 0.00074 2.15677 A14 2.08250 0.00134 -0.00016 0.00000 -0.00016 2.08234 A15 2.03994 0.00138 -0.00009 -0.00037 -0.00047 2.03947 A16 1.95402 0.00011 0.00083 -0.00061 0.00021 1.95423 A17 1.93825 0.00000 0.00048 -0.00001 0.00046 1.93871 A18 1.92403 0.00006 0.00061 0.00012 0.00072 1.92476 A19 1.95010 -0.00001 -0.00002 -0.00002 -0.00004 1.95006 A20 1.92822 -0.00001 0.00005 -0.00003 0.00001 1.92823 A21 1.93587 0.00007 0.00002 0.00050 0.00053 1.93640 A22 1.87780 -0.00000 -0.00000 -0.00013 -0.00013 1.87767 A23 1.89378 -0.00002 0.00002 -0.00015 -0.00013 1.89364 A24 1.87546 -0.00003 -0.00007 -0.00019 -0.00026 1.87520 A25 1.94707 0.00000 0.00005 -0.00003 0.00002 1.94709 A26 1.94961 0.00002 -0.00004 0.00016 0.00012 1.94972 A27 1.92774 -0.00001 0.00002 0.00002 0.00004 1.92777 A28 1.88693 -0.00001 0.00004 -0.00009 -0.00005 1.88688 A29 1.87636 -0.00000 -0.00003 -0.00009 -0.00012 1.87624 A30 1.87294 -0.00000 -0.00004 0.00002 -0.00002 1.87292 D1 2.67275 -0.00034 -0.00235 -0.00127 -0.00363 2.66912 D2 -0.51613 0.00011 -0.00178 -0.00329 -0.00507 -0.52120 D3 -1.45013 -0.00019 -0.00046 -0.00174 -0.00220 -1.45233 D4 1.64417 0.00026 0.00011 -0.00375 -0.00364 1.64053 D5 3.13098 0.00006 0.00019 -0.00333 -0.00314 3.12784 D6 -1.03802 0.00005 0.00025 -0.00335 -0.00310 -1.04112 D7 1.04515 0.00006 0.00018 -0.00321 -0.00302 1.04213 D8 0.97566 -0.00008 -0.00175 -0.00294 -0.00469 0.97097 D9 3.08985 -0.00009 -0.00168 -0.00297 -0.00465 3.08520 D10 -1.11017 -0.00008 -0.00175 -0.00282 -0.00457 -1.11474 D11 -0.07171 0.00053 -0.00033 -0.00080 -0.00113 -0.07284 D12 3.08353 0.00088 0.00029 -0.00163 -0.00134 3.08219 D13 3.11823 0.00007 -0.00092 0.00126 0.00034 3.11857 D14 -0.00971 0.00042 -0.00029 0.00042 0.00013 -0.00958 D15 -0.24052 0.00119 0.00034 0.00185 0.00219 -0.23833 D16 2.95165 0.00086 0.00085 0.00167 0.00252 2.95417 D17 2.88772 0.00085 -0.00027 0.00266 0.00239 2.89012 D18 -0.20329 0.00052 0.00024 0.00248 0.00272 -0.20057 D19 -0.02065 0.00054 0.00078 0.00112 0.00190 -0.01874 D20 -3.05468 0.00009 0.00074 -0.00010 0.00063 -3.05405 D21 3.06938 0.00087 0.00026 0.00133 0.00159 3.07097 D22 0.03534 0.00042 0.00022 0.00010 0.00032 0.03566 D23 -1.74033 -0.00017 -0.00213 -0.00390 -0.00603 -1.74636 D24 2.38387 -0.00033 -0.00387 -0.00360 -0.00747 2.37639 D25 1.29613 0.00028 -0.00209 -0.00268 -0.00477 1.29136 D26 -0.86286 0.00011 -0.00383 -0.00239 -0.00622 -0.86907 D27 -3.08053 -0.00007 -0.00081 0.00039 -0.00042 -3.08095 D28 -0.99059 -0.00008 -0.00080 0.00019 -0.00061 -0.99120 D29 1.08719 -0.00008 -0.00084 0.00025 -0.00059 1.08660 D30 -0.91358 0.00006 0.00084 0.00003 0.00087 -0.91271 D31 1.17636 0.00005 0.00085 -0.00017 0.00068 1.17704 D32 -3.02904 0.00006 0.00081 -0.00011 0.00070 -3.02835 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015612 0.001800 NO RMS Displacement 0.005226 0.001200 NO Predicted change in Energy=-2.361283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114226 0.089407 0.036354 2 6 0 -0.025974 0.159490 1.530724 3 6 0 1.142080 0.115828 2.193050 4 6 0 2.427065 -0.093304 1.521458 5 6 0 2.529597 -0.519073 0.250790 6 6 0 1.345474 -0.849417 -0.612872 7 6 0 1.090235 -2.354377 -0.681677 8 1 0 0.264783 -2.595090 -1.360211 9 1 0 1.983578 -2.879450 -1.046489 10 1 0 0.854293 -2.757358 0.309423 11 1 0 1.466161 -0.438428 -1.620690 12 1 0 3.516290 -0.733107 -0.162812 13 1 0 3.330492 0.063549 2.107670 14 1 0 1.154277 0.226279 3.275577 15 1 0 -0.956679 0.296497 2.083224 16 6 0 -1.421355 -0.483438 -0.493973 17 1 0 -1.438937 -0.499321 -1.589395 18 1 0 -1.591122 -1.504836 -0.135793 19 1 0 -2.271820 0.126214 -0.158651 20 1 0 0.054292 1.090032 -0.386148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498614 0.000000 3 C 2.496065 1.343477 0.000000 4 C 2.949080 2.466047 1.464909 0.000000 5 C 2.721402 2.937621 2.469954 1.344020 0.000000 6 C 1.853000 2.737474 2.974267 2.509364 1.502393 7 C 2.817512 3.529896 3.790601 3.428319 2.511891 8 H 3.049683 4.003718 4.554601 4.386161 3.469085 9 H 3.793078 4.462676 4.491594 3.814923 2.748172 10 H 3.019382 3.282445 3.447618 3.322623 2.796426 11 H 2.349899 3.537709 3.867407 3.303868 2.154028 12 H 3.727847 4.026466 3.450747 2.105357 1.091074 13 H 4.019590 3.407042 2.190701 1.088315 2.104491 14 H 3.481437 2.107597 1.088216 2.190675 3.405348 15 H 2.223127 1.090981 2.109382 3.452137 4.022076 16 C 1.522493 2.541623 3.761703 4.361709 4.020692 17 H 2.178192 3.487928 4.620275 4.978778 4.374464 18 H 2.180015 2.827888 3.939600 4.569981 4.254585 19 H 2.166701 2.810502 4.145517 4.995044 4.861855 20 H 1.099161 2.132311 2.963885 3.266389 3.020272 6 7 8 9 10 6 C 0.000000 7 C 1.528000 0.000000 8 H 2.184899 1.095318 0.000000 9 H 2.171688 1.098567 1.770180 0.000000 10 H 2.175345 1.095602 1.778069 1.768810 0.000000 11 H 1.095069 2.166546 2.482408 2.560471 3.078499 12 H 2.220028 2.963693 3.933579 2.781524 3.377400 13 H 3.489291 4.318052 5.337896 4.519307 4.162063 14 H 4.039024 4.724801 5.499259 5.386422 4.217837 15 H 3.725851 4.343003 4.659452 5.341054 3.968882 16 C 2.793461 3.137472 2.837693 4.199966 3.315830 17 H 2.971382 3.265256 2.710616 4.203971 3.736729 18 H 3.046436 2.865203 2.476335 3.936675 2.783358 19 H 3.773988 4.210736 3.909424 5.284948 4.278628 20 H 2.340944 3.608942 3.817490 4.462620 3.990768 11 12 13 14 15 11 H 0.000000 12 H 2.532839 0.000000 13 H 4.198616 2.413353 0.000000 14 H 4.951014 4.280427 2.475157 0.000000 15 H 4.486564 5.110012 4.293565 2.425442 0.000000 16 C 3.099882 4.955032 5.444979 4.620291 2.732430 17 H 2.905905 5.161790 6.060740 5.560504 3.788672 18 H 3.562180 5.165458 5.631629 4.708654 2.927688 19 H 4.053255 5.851553 6.043677 4.852018 2.604726 20 H 2.419433 3.919075 4.243381 3.919728 2.783803 16 17 18 19 20 16 C 0.000000 17 H 1.095678 0.000000 18 H 1.095612 1.774029 0.000000 19 H 1.098821 1.769750 1.767539 0.000000 20 H 2.159854 2.490698 3.082759 2.528140 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): 2.6312509 2.0679887 1.3440796 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 361.1977972424 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000247 0.000339 0.000430 Rot= 1.000000 0.000069 0.000035 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) = -312.023291368 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 0.047590304 -0.030705164 -0.021148807 2 6 -0.000002188 0.000012296 -0.000020215 3 6 0.000008628 0.000019001 0.000023288 4 6 0.000022003 -0.000016412 -0.000005519 5 6 0.000013235 -0.000026139 0.000024188 6 6 -0.047598674 0.030709365 0.021133501 7 6 -0.000012205 0.000023913 0.000005339 8 1 -0.000003666 -0.000011659 -0.000002255 9 1 -0.000003216 0.000007489 -0.000003980 10 1 0.000005578 0.000002518 0.000002737 11 1 0.000011029 -0.000008291 0.000010349 12 1 -0.000001758 0.000001492 0.000005212 13 1 -0.000002650 -0.000007136 -0.000004927 14 1 -0.000006998 0.000001471 -0.000005625 15 1 -0.000001150 0.000000186 0.000001065 16 6 -0.000026352 0.000005382 0.000007789 17 1 0.000003133 -0.000000430 -0.000006792 18 1 -0.000002082 0.000005699 0.000004822 19 1 -0.000001832 -0.000003765 -0.000002104 20 1 0.000008858 -0.000009817 -0.000018066 ------------------------------------------------------------------- Cartesian Forces: Max 0.047598674 RMS 0.011038000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058812595 RMS 0.006583668 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= -2.56D-06 DEPred=-2.36D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 4.2997D-01 5.5666D-02 Trust test= 1.08D+00 RLast= 1.86D-02 DXMaxT set to 2.56D-01 ITU= 1 1 0 Eigenvalues --- 0.00315 0.00479 0.00673 0.01021 0.01812 Eigenvalues --- 0.01989 0.02081 0.02670 0.02771 0.04906 Eigenvalues --- 0.06240 0.06862 0.06876 0.07019 0.07108 Eigenvalues --- 0.10465 0.11752 0.12512 0.14437 0.15216 Eigenvalues --- 0.15956 0.15978 0.16008 0.16027 0.16166 Eigenvalues --- 0.16296 0.16369 0.16646 0.21329 0.22192 Eigenvalues --- 0.23678 0.28314 0.29263 0.30427 0.31326 Eigenvalues --- 0.32561 0.33432 0.33845 0.33965 0.34102 Eigenvalues --- 0.34119 0.34265 0.34456 0.34757 0.34888 Eigenvalues --- 0.35026 0.35057 0.35508 0.37240 0.51294 Eigenvalues --- 0.56075 1.03956 1.476181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.01331598D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21455 -0.21455 Iteration 1 RMS(Cart)= 0.00230694 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 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 2.83197 0.00053 -0.00009 0.00005 -0.00004 2.83193 R2 3.50166 -0.05881 0.00000 0.00000 -0.00000 3.50166 R3 2.87710 0.00002 0.00001 0.00007 0.00008 2.87717 R4 2.07711 -0.00000 -0.00003 0.00001 -0.00001 2.07710 R5 2.53880 -0.00082 -0.00002 0.00002 -0.00000 2.53880 R6 2.06166 0.00000 0.00002 -0.00001 0.00001 2.06167 R7 2.76828 -0.00147 -0.00002 -0.00000 -0.00003 2.76825 R8 2.05643 -0.00001 0.00001 -0.00002 -0.00001 2.05642 R9 2.53983 -0.00092 0.00001 -0.00006 -0.00005 2.53978 R10 2.05662 -0.00001 -0.00001 -0.00001 -0.00002 2.05660 R11 2.83911 0.00049 -0.00010 0.00005 -0.00005 2.83907 R12 2.06183 -0.00000 0.00003 -0.00002 0.00001 2.06184 R13 2.88750 -0.00002 0.00000 0.00001 0.00002 2.88752 R14 2.06938 -0.00001 -0.00001 -0.00002 -0.00004 2.06934 R15 2.06985 0.00001 -0.00002 0.00002 0.00000 2.06985 R16 2.07599 -0.00001 0.00001 -0.00001 -0.00000 2.07599 R17 2.07039 0.00000 0.00003 -0.00002 0.00001 2.07039 R18 2.07053 0.00001 -0.00001 0.00002 0.00002 2.07055 R19 2.07041 -0.00000 0.00000 -0.00002 -0.00002 2.07039 R20 2.07647 -0.00000 0.00001 -0.00002 -0.00001 2.07646 A1 1.99928 -0.00003 0.00004 -0.00012 -0.00008 1.99921 A2 1.90890 0.00003 0.00016 -0.00014 0.00002 1.90892 A3 1.91799 -0.00001 0.00011 -0.00030 -0.00018 1.91781 A4 2.14275 -0.00249 0.00009 0.00027 0.00036 2.14312 A5 2.04950 0.00127 -0.00005 -0.00020 -0.00025 2.04925 A6 2.08992 0.00124 -0.00005 -0.00006 -0.00011 2.08981 A7 2.14274 -0.00464 0.00005 0.00009 0.00014 2.14288 A8 2.09078 0.00230 -0.00007 -0.00005 -0.00012 2.09066 A9 2.04960 0.00234 0.00002 -0.00005 -0.00003 2.04957 A10 2.14787 -0.00469 0.00003 0.00004 0.00007 2.14794 A11 2.04951 0.00232 0.00003 -0.00004 -0.00001 2.04951 A12 2.08469 0.00238 -0.00007 0.00000 -0.00007 2.08463 A13 2.15677 -0.00266 0.00016 0.00017 0.00033 2.15710 A14 2.08234 0.00131 -0.00003 -0.00005 -0.00009 2.08225 A15 2.03947 0.00137 -0.00010 -0.00014 -0.00024 2.03924 A16 1.95423 0.00001 0.00005 -0.00024 -0.00019 1.95403 A17 1.93871 -0.00001 0.00010 -0.00011 -0.00001 1.93870 A18 1.92476 0.00000 0.00016 -0.00023 -0.00007 1.92468 A19 1.95006 0.00002 -0.00001 0.00015 0.00014 1.95020 A20 1.92823 -0.00001 0.00000 -0.00007 -0.00007 1.92816 A21 1.93640 -0.00001 0.00011 -0.00013 -0.00002 1.93638 A22 1.87767 -0.00000 -0.00003 0.00000 -0.00003 1.87764 A23 1.89364 -0.00000 -0.00003 0.00003 0.00000 1.89365 A24 1.87520 0.00000 -0.00006 0.00002 -0.00004 1.87517 A25 1.94709 -0.00000 0.00001 0.00002 0.00003 1.94712 A26 1.94972 -0.00000 0.00003 -0.00002 0.00001 1.94973 A27 1.92777 0.00001 0.00001 -0.00007 -0.00006 1.92771 A28 1.88688 0.00000 -0.00001 0.00005 0.00004 1.88692 A29 1.87624 -0.00000 -0.00003 0.00003 0.00000 1.87624 A30 1.87292 -0.00000 -0.00000 -0.00001 -0.00001 1.87290 D1 2.66912 -0.00020 -0.00078 -0.00077 -0.00155 2.66757 D2 -0.52120 0.00025 -0.00109 -0.00038 -0.00147 -0.52268 D3 -1.45233 -0.00021 -0.00047 -0.00136 -0.00183 -1.45416 D4 1.64053 0.00024 -0.00078 -0.00097 -0.00175 1.63878 D5 3.12784 0.00001 -0.00067 0.00117 0.00050 3.12834 D6 -1.04112 0.00001 -0.00067 0.00124 0.00058 -1.04054 D7 1.04213 0.00001 -0.00065 0.00117 0.00052 1.04265 D8 0.97097 -0.00000 -0.00101 0.00167 0.00067 0.97164 D9 3.08520 -0.00000 -0.00100 0.00174 0.00075 3.08594 D10 -1.11474 -0.00000 -0.00098 0.00167 0.00069 -1.11405 D11 -0.07284 0.00056 -0.00024 -0.00004 -0.00029 -0.07313 D12 3.08219 0.00089 -0.00029 0.00032 0.00003 3.08222 D13 3.11857 0.00010 0.00007 -0.00044 -0.00036 3.11820 D14 -0.00958 0.00043 0.00003 -0.00008 -0.00005 -0.00963 D15 -0.23833 0.00115 0.00047 0.00110 0.00157 -0.23676 D16 2.95417 0.00084 0.00054 0.00108 0.00162 2.95579 D17 2.89012 0.00082 0.00051 0.00075 0.00126 2.89138 D18 -0.20057 0.00051 0.00058 0.00073 0.00131 -0.19926 D19 -0.01874 0.00048 0.00041 -0.00034 0.00007 -0.01868 D20 -3.05405 0.00010 0.00014 -0.00004 0.00009 -3.05396 D21 3.07097 0.00079 0.00034 -0.00032 0.00002 3.07098 D22 0.03566 0.00041 0.00007 -0.00002 0.00004 0.03570 D23 -1.74636 -0.00017 -0.00129 -0.00092 -0.00221 -1.74857 D24 2.37639 -0.00018 -0.00160 -0.00036 -0.00197 2.37443 D25 1.29136 0.00020 -0.00102 -0.00121 -0.00223 1.28913 D26 -0.86907 0.00020 -0.00133 -0.00065 -0.00198 -0.87106 D27 -3.08095 -0.00000 -0.00009 -0.00073 -0.00082 -3.08177 D28 -0.99120 -0.00000 -0.00013 -0.00068 -0.00081 -0.99200 D29 1.08660 -0.00001 -0.00013 -0.00078 -0.00091 1.08569 D30 -0.91271 -0.00000 0.00019 -0.00121 -0.00102 -0.91373 D31 1.17704 -0.00000 0.00015 -0.00116 -0.00101 1.17603 D32 -3.02835 -0.00001 0.00015 -0.00126 -0.00111 -3.02946 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006637 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-2.456180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114377 0.089306 0.036355 2 6 0 -0.025826 0.161316 1.530595 3 6 0 1.142052 0.117514 2.193222 4 6 0 2.427035 -0.094027 1.522412 5 6 0 2.529631 -0.520287 0.251942 6 6 0 1.345804 -0.848844 -0.612764 7 6 0 1.090213 -2.353650 -0.683777 8 1 0 0.264495 -2.593300 -1.362366 9 1 0 1.983357 -2.878291 -1.049692 10 1 0 0.854613 -2.758093 0.306813 11 1 0 1.467257 -0.436604 -1.619958 12 1 0 3.516253 -0.736183 -0.160875 13 1 0 3.330392 0.061353 2.109104 14 1 0 1.153997 0.229421 3.275597 15 1 0 -0.956471 0.299849 2.082828 16 6 0 -1.421341 -0.485055 -0.492856 17 1 0 -1.439065 -0.502833 -1.588254 18 1 0 -1.590647 -1.505877 -0.132852 19 1 0 -2.271994 0.124837 -0.158469 20 1 0 0.053126 1.089544 -0.387448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498593 0.000000 3 C 2.496293 1.343477 0.000000 4 C 2.949703 2.466129 1.464895 0.000000 5 C 2.721922 2.937669 2.469967 1.343993 0.000000 6 C 1.853000 2.737842 2.974713 2.509539 1.502369 7 C 2.817386 3.531862 3.792949 3.429323 2.511716 8 H 3.048990 4.005175 4.556404 4.386900 3.469037 9 H 3.792969 4.464741 4.494344 3.816372 2.748245 10 H 3.019896 3.285691 3.451126 3.323769 2.795796 11 H 2.349791 3.537342 3.866930 3.303486 2.153985 12 H 3.728512 4.026524 3.450710 2.105282 1.091078 13 H 4.020385 3.407178 2.190676 1.088303 2.104417 14 H 3.481536 2.107522 1.088210 2.190640 3.405425 15 H 2.222949 1.090987 2.109320 3.452147 4.022149 16 C 1.522534 2.541577 3.761526 4.361674 4.020715 17 H 2.178252 3.487916 4.620233 4.978965 4.374605 18 H 2.180049 2.827588 3.938738 4.568915 4.253956 19 H 2.166687 2.810613 4.145626 4.995412 4.862122 20 H 1.099155 2.132306 2.964870 3.268616 3.022161 6 7 8 9 10 6 C 0.000000 7 C 1.528008 0.000000 8 H 2.185008 1.095320 0.000000 9 H 2.171643 1.098566 1.770162 0.000000 10 H 2.175344 1.095605 1.778076 1.768789 0.000000 11 H 1.095050 2.166486 2.482807 2.559961 3.078489 12 H 2.219853 2.962313 3.932734 2.779999 3.375082 13 H 3.489357 4.318660 5.338353 4.520398 4.162572 14 H 4.039653 4.727893 5.501788 5.390160 4.222386 15 H 3.726417 4.345582 4.661591 5.343767 3.973068 16 C 2.793530 3.136240 2.835981 4.198763 3.314534 17 H 2.970993 3.262031 2.706140 4.200692 3.733422 18 H 3.047088 2.865179 2.477043 3.936701 2.782202 19 H 3.773977 4.209904 3.907866 5.284039 4.278253 20 H 2.340755 3.608178 3.815558 4.461847 3.991077 11 12 13 14 15 11 H 0.000000 12 H 2.533191 0.000000 13 H 4.198230 2.413174 0.000000 14 H 4.950573 4.280418 2.475004 0.000000 15 H 4.486362 5.110071 4.293573 2.425229 0.000000 16 C 3.101081 4.955109 5.444972 4.619965 2.732458 17 H 2.907248 5.162077 6.061062 5.560325 3.788672 18 H 3.564492 5.164653 5.630204 4.707638 2.927809 19 H 4.053784 5.851937 6.044224 4.851924 2.604735 20 H 2.418259 3.921462 4.246224 3.920411 2.783014 16 17 18 19 20 16 C 0.000000 17 H 1.095686 0.000000 18 H 1.095602 1.774054 0.000000 19 H 1.098815 1.769754 1.767518 0.000000 20 H 2.159751 2.490830 3.082696 2.527701 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): 2.6308792 2.0684093 1.3434680 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 361.1850595923 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000067 0.000182 0.000158 Rot= 1.000000 0.000004 0.000011 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) = -312.023291659 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.047615358 -0.030636197 -0.021157846 2 6 -0.000014135 0.000011911 -0.000014954 3 6 0.000003639 0.000002811 0.000011837 4 6 -0.000000132 -0.000003841 -0.000002078 5 6 0.000019814 -0.000023716 -0.000004590 6 6 -0.047620638 0.030626234 0.021155970 7 6 0.000007620 0.000010038 0.000007654 8 1 0.000002106 -0.000002733 -0.000001430 9 1 -0.000000369 0.000000556 -0.000003007 10 1 -0.000001660 0.000001410 -0.000001498 11 1 0.000015908 -0.000006584 -0.000003947 12 1 0.000001425 0.000005764 0.000000842 13 1 0.000000627 -0.000000642 -0.000000874 14 1 -0.000005204 -0.000000581 -0.000002499 15 1 -0.000000730 0.000002427 0.000004504 16 6 -0.000021494 0.000014181 0.000013227 17 1 0.000001910 0.000002397 0.000000918 18 1 0.000000906 -0.000001679 0.000000057 19 1 -0.000003028 -0.000002573 -0.000001315 20 1 -0.000001923 0.000000818 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.047620638 RMS 0.011035340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058775991 RMS 0.006579363 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= -2.91D-07 DEPred=-2.46D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.76D-03 DXMaxT set to 2.56D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00327 0.00480 0.00596 0.01014 0.01812 Eigenvalues --- 0.01987 0.02085 0.02589 0.02771 0.04911 Eigenvalues --- 0.06478 0.06867 0.06900 0.07020 0.07103 Eigenvalues --- 0.10447 0.11754 0.12502 0.14417 0.15193 Eigenvalues --- 0.15943 0.15985 0.16008 0.16026 0.16164 Eigenvalues --- 0.16309 0.16371 0.16660 0.21351 0.22174 Eigenvalues --- 0.23653 0.28339 0.29187 0.30335 0.31157 Eigenvalues --- 0.32504 0.33435 0.33840 0.33979 0.34101 Eigenvalues --- 0.34128 0.34263 0.34472 0.34764 0.34895 Eigenvalues --- 0.35030 0.35055 0.35469 0.37267 0.51320 Eigenvalues --- 0.56081 0.92591 1.459801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.63714153D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11965 -0.02289 -0.09677 Iteration 1 RMS(Cart)= 0.00091448 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000092 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 2.83193 0.00052 -0.00004 0.00002 -0.00002 2.83191 R2 3.50166 -0.05878 -0.00000 0.00000 -0.00000 3.50166 R3 2.87717 0.00001 0.00001 0.00004 0.00006 2.87723 R4 2.07710 0.00000 -0.00001 0.00002 0.00001 2.07711 R5 2.53880 -0.00084 -0.00001 0.00001 -0.00000 2.53880 R6 2.06167 0.00000 0.00001 -0.00000 0.00001 2.06168 R7 2.76825 -0.00148 -0.00001 0.00002 0.00000 2.76825 R8 2.05642 -0.00000 0.00000 -0.00001 -0.00001 2.05641 R9 2.53978 -0.00090 -0.00000 -0.00001 -0.00001 2.53977 R10 2.05660 -0.00000 -0.00001 0.00000 -0.00001 2.05659 R11 2.83907 0.00049 -0.00005 0.00005 -0.00000 2.83906 R12 2.06184 -0.00000 0.00001 -0.00001 0.00000 2.06184 R13 2.88752 -0.00001 0.00000 0.00001 0.00002 2.88753 R14 2.06934 0.00000 -0.00001 0.00002 0.00001 2.06935 R15 2.06985 -0.00000 -0.00001 0.00001 -0.00000 2.06985 R16 2.07599 0.00000 0.00000 -0.00000 0.00000 2.07599 R17 2.07039 -0.00000 0.00001 -0.00001 0.00000 2.07039 R18 2.07055 -0.00000 -0.00000 0.00000 -0.00000 2.07054 R19 2.07039 0.00000 -0.00000 0.00000 0.00000 2.07039 R20 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07645 A1 1.99921 -0.00004 0.00001 -0.00014 -0.00013 1.99907 A2 1.90892 0.00001 0.00008 -0.00015 -0.00008 1.90885 A3 1.91781 -0.00000 0.00003 -0.00016 -0.00013 1.91768 A4 2.14312 -0.00253 0.00009 0.00006 0.00015 2.14327 A5 2.04925 0.00129 -0.00005 -0.00003 -0.00008 2.04916 A6 2.08981 0.00126 -0.00004 -0.00003 -0.00007 2.08974 A7 2.14288 -0.00467 0.00004 0.00002 0.00006 2.14294 A8 2.09066 0.00232 -0.00004 -0.00003 -0.00008 2.09058 A9 2.04957 0.00235 0.00001 0.00001 0.00002 2.04959 A10 2.14794 -0.00469 0.00002 0.00002 0.00005 2.14799 A11 2.04951 0.00232 0.00001 -0.00002 -0.00000 2.04950 A12 2.08463 0.00238 -0.00004 -0.00000 -0.00004 2.08458 A13 2.15710 -0.00266 0.00011 -0.00001 0.00010 2.15720 A14 2.08225 0.00132 -0.00003 0.00001 -0.00001 2.08224 A15 2.03924 0.00137 -0.00007 0.00000 -0.00007 2.03916 A16 1.95403 -0.00001 -0.00000 -0.00018 -0.00018 1.95385 A17 1.93870 -0.00000 0.00004 -0.00010 -0.00006 1.93864 A18 1.92468 0.00000 0.00006 -0.00012 -0.00006 1.92462 A19 1.95020 0.00000 0.00001 0.00002 0.00004 1.95023 A20 1.92816 0.00000 -0.00001 -0.00000 -0.00001 1.92815 A21 1.93638 -0.00000 0.00005 -0.00004 0.00001 1.93639 A22 1.87764 -0.00000 -0.00002 -0.00001 -0.00002 1.87761 A23 1.89365 -0.00000 -0.00001 -0.00001 -0.00002 1.89363 A24 1.87517 0.00000 -0.00003 0.00003 0.00001 1.87517 A25 1.94712 -0.00001 0.00001 -0.00002 -0.00002 1.94710 A26 1.94973 -0.00000 0.00001 0.00000 0.00001 1.94975 A27 1.92771 0.00001 -0.00000 -0.00001 -0.00002 1.92769 A28 1.88692 0.00000 0.00000 0.00001 0.00001 1.88693 A29 1.87624 -0.00000 -0.00001 0.00001 -0.00000 1.87624 A30 1.87290 -0.00000 -0.00000 0.00002 0.00002 1.87292 D1 2.66757 -0.00019 -0.00054 -0.00007 -0.00061 2.66697 D2 -0.52268 0.00023 -0.00067 0.00003 -0.00064 -0.52332 D3 -1.45416 -0.00020 -0.00043 -0.00050 -0.00093 -1.45510 D4 1.63878 0.00021 -0.00056 -0.00041 -0.00097 1.63781 D5 3.12834 -0.00001 -0.00024 -0.00029 -0.00054 3.12780 D6 -1.04054 -0.00001 -0.00023 -0.00030 -0.00053 -1.04107 D7 1.04265 -0.00000 -0.00023 -0.00028 -0.00051 1.04214 D8 0.97164 0.00000 -0.00037 0.00014 -0.00024 0.97140 D9 3.08594 0.00000 -0.00036 0.00013 -0.00023 3.08571 D10 -1.11405 0.00000 -0.00036 0.00015 -0.00021 -1.11426 D11 -0.07313 0.00050 -0.00014 0.00017 0.00003 -0.07310 D12 3.08222 0.00082 -0.00013 0.00011 -0.00001 3.08221 D13 3.11820 0.00008 -0.00001 0.00007 0.00006 3.11827 D14 -0.00963 0.00040 0.00001 0.00002 0.00002 -0.00961 D15 -0.23676 0.00106 0.00040 0.00021 0.00060 -0.23615 D16 2.95579 0.00076 0.00044 0.00007 0.00051 2.95630 D17 2.89138 0.00076 0.00038 0.00026 0.00064 2.89203 D18 -0.19926 0.00046 0.00042 0.00013 0.00055 -0.19871 D19 -0.01868 0.00042 0.00019 -0.00020 -0.00001 -0.01869 D20 -3.05396 0.00008 0.00007 -0.00025 -0.00017 -3.05413 D21 3.07098 0.00072 0.00016 -0.00007 0.00009 3.07107 D22 0.03570 0.00038 0.00004 -0.00011 -0.00008 0.03563 D23 -1.74857 -0.00017 -0.00085 0.00000 -0.00084 -1.74941 D24 2.37443 -0.00016 -0.00096 0.00037 -0.00059 2.37384 D25 1.28913 0.00018 -0.00073 0.00005 -0.00068 1.28845 D26 -0.87106 0.00018 -0.00084 0.00042 -0.00042 -0.87148 D27 -3.08177 0.00001 -0.00014 0.00033 0.00019 -3.08157 D28 -0.99200 0.00001 -0.00016 0.00033 0.00018 -0.99183 D29 1.08569 0.00001 -0.00017 0.00035 0.00018 1.08588 D30 -0.91373 -0.00000 -0.00004 -0.00002 -0.00006 -0.91380 D31 1.17603 -0.00001 -0.00006 -0.00002 -0.00008 1.17595 D32 -3.02946 -0.00000 -0.00007 -0.00000 -0.00007 -3.02953 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-4.585314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114429 0.089204 0.036289 2 6 0 -0.025774 0.162083 1.530469 3 6 0 1.142013 0.118126 2.193244 4 6 0 2.427010 -0.094413 1.522771 5 6 0 2.529678 -0.520836 0.252366 6 6 0 1.345967 -0.848644 -0.612782 7 6 0 1.090310 -2.353411 -0.684581 8 1 0 0.264844 -2.592738 -1.363589 9 1 0 1.983564 -2.877930 -1.050404 10 1 0 0.854310 -2.758301 0.305732 11 1 0 1.467887 -0.436021 -1.619766 12 1 0 3.516286 -0.737315 -0.160180 13 1 0 3.330330 0.060429 2.109657 14 1 0 1.153818 0.230719 3.275545 15 1 0 -0.956373 0.301446 2.082581 16 6 0 -1.421461 -0.485643 -0.492312 17 1 0 -1.439601 -0.503600 -1.587699 18 1 0 -1.590338 -1.506453 -0.132072 19 1 0 -2.272143 0.124080 -0.157699 20 1 0 0.052606 1.089315 -0.388010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498581 0.000000 3 C 2.496385 1.343476 0.000000 4 C 2.949958 2.466170 1.464897 0.000000 5 C 2.722157 2.937730 2.469999 1.343989 0.000000 6 C 1.853000 2.738022 2.974899 2.509602 1.502368 7 C 2.817343 3.532676 3.793817 3.429612 2.511569 8 H 3.048987 4.006129 4.557332 4.387216 3.468942 9 H 3.792936 4.465425 4.495088 3.816523 2.747971 10 H 3.019825 3.286817 3.452435 3.324284 2.795703 11 H 2.349916 3.537334 3.866823 3.303355 2.153943 12 H 3.728784 4.026586 3.450733 2.105272 1.091079 13 H 4.020702 3.407231 2.190672 1.088301 2.104386 14 H 3.481560 2.107472 1.088206 2.190650 3.405501 15 H 2.222887 1.090993 2.109284 3.452155 4.022237 16 C 1.522563 2.541482 3.761402 4.361690 4.020855 17 H 2.178265 3.487838 4.620261 4.979271 4.375079 18 H 2.180086 2.827705 3.938539 4.568527 4.253676 19 H 2.166697 2.810254 4.145290 4.995373 4.862258 20 H 1.099159 2.132243 2.965280 3.269570 3.023003 6 7 8 9 10 6 C 0.000000 7 C 1.528018 0.000000 8 H 2.185041 1.095319 0.000000 9 H 2.171646 1.098567 1.770146 0.000000 10 H 2.175358 1.095606 1.778065 1.768794 0.000000 11 H 1.095053 2.166453 2.482815 2.559886 3.078475 12 H 2.219804 2.961777 3.932260 2.779204 3.374548 13 H 3.489381 4.318805 5.338533 4.520367 4.162938 14 H 4.039930 4.729097 5.503068 5.391291 4.224185 15 H 3.726722 4.346765 4.663021 5.344835 3.974647 16 C 2.793732 3.136004 2.835948 4.198654 3.313757 17 H 2.971348 3.261576 2.705523 4.200499 3.732397 18 H 3.047241 2.865044 2.477569 3.936630 2.781204 19 H 3.774124 4.209710 3.907886 5.283941 4.277569 20 H 2.340724 3.607928 3.815012 4.461659 3.991009 11 12 13 14 15 11 H 0.000000 12 H 2.533201 0.000000 13 H 4.198065 2.413117 0.000000 14 H 4.950481 4.280485 2.474975 0.000000 15 H 4.486455 5.110155 4.293559 2.425093 0.000000 16 C 3.101927 4.955300 5.444993 4.619738 2.732378 17 H 2.908451 5.162679 6.061420 5.560234 3.788478 18 H 3.565361 5.164298 5.629692 4.707442 2.928327 19 H 4.054526 5.852172 6.044225 4.851366 2.604144 20 H 2.418036 3.922444 4.247401 3.920649 2.782552 16 17 18 19 20 16 C 0.000000 17 H 1.095685 0.000000 18 H 1.095603 1.774059 0.000000 19 H 1.098812 1.769748 1.767528 0.000000 20 H 2.159686 2.490646 3.082658 2.527682 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): 2.6306109 2.0685985 1.3432034 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 361.1779014146 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000032 0.000037 0.000035 Rot= 1.000000 0.000004 0.000003 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) = -312.023291705 A.U. after 7 cycles NFock= 7 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 0.047609608 -0.030584687 -0.021159761 2 6 -0.000003745 0.000005776 -0.000004833 3 6 0.000002590 0.000000596 0.000004389 4 6 -0.000004245 -0.000002429 -0.000004375 5 6 0.000010295 -0.000000896 -0.000002738 6 6 -0.047615332 0.030574895 0.021162084 7 6 0.000001909 0.000004335 0.000001279 8 1 -0.000000043 -0.000000866 -0.000001310 9 1 0.000000041 0.000000536 -0.000001390 10 1 0.000000211 0.000001099 -0.000001624 11 1 0.000006055 -0.000001490 -0.000001286 12 1 -0.000000001 0.000002815 0.000000691 13 1 0.000000456 0.000000166 0.000002128 14 1 -0.000000523 -0.000002556 -0.000000066 15 1 -0.000000345 -0.000000752 0.000001557 16 6 -0.000003305 0.000003066 0.000002201 17 1 0.000000399 -0.000000182 0.000000132 18 1 0.000000270 -0.000000060 0.000000355 19 1 -0.000000714 -0.000000912 0.000000098 20 1 -0.000003581 0.000001545 0.000002469 ------------------------------------------------------------------- Cartesian Forces: Max 0.047615332 RMS 0.011030043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058785076 RMS 0.006580312 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= -4.63D-08 DEPred=-4.59D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.63D-03 DXMaxT set to 2.56D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00347 0.00481 0.00586 0.00991 0.01824 Eigenvalues --- 0.01987 0.02090 0.02577 0.02775 0.04904 Eigenvalues --- 0.05989 0.06867 0.06880 0.07021 0.07109 Eigenvalues --- 0.10473 0.11754 0.12512 0.14409 0.15209 Eigenvalues --- 0.15935 0.15994 0.16008 0.16028 0.16165 Eigenvalues --- 0.16290 0.16372 0.16666 0.21456 0.22152 Eigenvalues --- 0.23682 0.28380 0.29089 0.30171 0.31346 Eigenvalues --- 0.32624 0.33443 0.33846 0.33972 0.34103 Eigenvalues --- 0.34136 0.34273 0.34481 0.34770 0.34905 Eigenvalues --- 0.35031 0.35069 0.35536 0.37231 0.51334 Eigenvalues --- 0.56093 0.90341 1.454131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.55251264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21983 -0.18774 -0.06423 0.03214 Iteration 1 RMS(Cart)= 0.00013208 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000109 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 2.83191 0.00053 0.00001 -0.00001 -0.00000 2.83191 R2 3.50166 -0.05879 -0.00000 0.00000 -0.00000 3.50166 R3 2.87723 0.00000 0.00001 -0.00000 0.00001 2.87724 R4 2.07711 0.00000 0.00001 -0.00000 0.00000 2.07711 R5 2.53880 -0.00085 0.00000 0.00000 0.00000 2.53881 R6 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R7 2.76825 -0.00149 0.00000 -0.00000 0.00000 2.76825 R8 2.05641 -0.00000 -0.00000 0.00000 -0.00000 2.05641 R9 2.53977 -0.00089 -0.00000 0.00000 -0.00000 2.53977 R10 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R11 2.83906 0.00050 0.00001 -0.00000 0.00001 2.83908 R12 2.06184 -0.00000 -0.00000 0.00000 -0.00000 2.06184 R13 2.88753 -0.00000 0.00000 -0.00001 -0.00000 2.88753 R14 2.06935 0.00000 0.00000 0.00000 0.00000 2.06935 R15 2.06985 0.00000 0.00000 0.00000 0.00000 2.06986 R16 2.07599 -0.00000 -0.00000 0.00000 -0.00000 2.07599 R17 2.07039 -0.00000 -0.00000 0.00000 -0.00000 2.07039 R18 2.07054 -0.00000 0.00000 -0.00000 -0.00000 2.07054 R19 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 R20 2.07645 0.00000 -0.00000 0.00000 -0.00000 2.07645 A1 1.99907 -0.00001 -0.00004 0.00000 -0.00003 1.99904 A2 1.90885 0.00000 -0.00004 0.00001 -0.00003 1.90882 A3 1.91768 -0.00000 -0.00005 0.00001 -0.00004 1.91764 A4 2.14327 -0.00255 0.00003 -0.00000 0.00003 2.14330 A5 2.04916 0.00130 -0.00002 0.00001 -0.00001 2.04915 A6 2.08974 0.00127 -0.00001 -0.00001 -0.00002 2.08972 A7 2.14294 -0.00468 0.00001 -0.00001 0.00001 2.14295 A8 2.09058 0.00233 -0.00001 0.00000 -0.00001 2.09057 A9 2.04959 0.00235 -0.00000 0.00000 0.00000 2.04959 A10 2.14799 -0.00470 0.00001 0.00000 0.00002 2.14801 A11 2.04950 0.00232 -0.00001 -0.00001 -0.00002 2.04949 A12 2.08458 0.00238 -0.00000 0.00000 0.00000 2.08458 A13 2.15720 -0.00266 0.00001 -0.00002 -0.00001 2.15719 A14 2.08224 0.00131 -0.00000 0.00001 0.00001 2.08224 A15 2.03916 0.00136 -0.00001 0.00002 0.00001 2.03917 A16 1.95385 0.00000 -0.00005 0.00003 -0.00003 1.95383 A17 1.93864 -0.00000 -0.00003 -0.00001 -0.00004 1.93860 A18 1.92462 -0.00000 -0.00004 0.00002 -0.00002 1.92461 A19 1.95023 0.00000 0.00001 -0.00000 0.00001 1.95024 A20 1.92815 0.00000 -0.00000 0.00001 0.00000 1.92815 A21 1.93639 -0.00000 -0.00002 0.00001 -0.00000 1.93639 A22 1.87761 -0.00000 -0.00000 -0.00001 -0.00001 1.87760 A23 1.89363 -0.00000 0.00000 -0.00001 -0.00001 1.89362 A24 1.87517 0.00000 0.00001 -0.00000 0.00000 1.87518 A25 1.94710 -0.00000 -0.00000 0.00000 -0.00000 1.94710 A26 1.94975 -0.00000 -0.00000 0.00000 -0.00000 1.94975 A27 1.92769 0.00000 -0.00001 0.00000 -0.00000 1.92769 A28 1.88693 0.00000 0.00000 -0.00000 0.00000 1.88693 A29 1.87624 0.00000 0.00000 0.00000 0.00000 1.87624 A30 1.87292 -0.00000 0.00000 -0.00000 0.00000 1.87292 D1 2.66697 -0.00019 -0.00007 -0.00010 -0.00016 2.66681 D2 -0.52332 0.00020 -0.00003 -0.00008 -0.00010 -0.52342 D3 -1.45510 -0.00020 -0.00019 -0.00006 -0.00026 -1.45535 D4 1.63781 0.00020 -0.00015 -0.00004 -0.00020 1.63761 D5 3.12780 -0.00000 -0.00000 0.00003 0.00003 3.12783 D6 -1.04107 -0.00000 0.00000 0.00003 0.00003 -1.04104 D7 1.04214 -0.00000 0.00000 0.00003 0.00003 1.04217 D8 0.97140 0.00000 0.00012 0.00000 0.00012 0.97152 D9 3.08571 0.00000 0.00012 -0.00000 0.00012 3.08584 D10 -1.11426 0.00000 0.00012 -0.00000 0.00012 -1.11414 D11 -0.07310 0.00047 0.00003 0.00006 0.00009 -0.07301 D12 3.08221 0.00078 0.00004 0.00003 0.00007 3.08228 D13 3.11827 0.00007 -0.00001 0.00004 0.00003 3.11830 D14 -0.00961 0.00037 -0.00000 0.00001 0.00001 -0.00960 D15 -0.23615 0.00102 0.00011 -0.00005 0.00006 -0.23609 D16 2.95630 0.00073 0.00008 -0.00006 0.00002 2.95632 D17 2.89203 0.00072 0.00011 -0.00002 0.00009 2.89211 D18 -0.19871 0.00043 0.00008 -0.00003 0.00004 -0.19866 D19 -0.01869 0.00039 -0.00006 -0.00000 -0.00006 -0.01875 D20 -3.05413 0.00007 -0.00006 -0.00002 -0.00008 -3.05421 D21 3.07107 0.00068 -0.00003 0.00001 -0.00002 3.07105 D22 0.03563 0.00036 -0.00003 -0.00001 -0.00004 0.03559 D23 -1.74941 -0.00016 -0.00006 0.00003 -0.00003 -1.74945 D24 2.37384 -0.00016 0.00005 -0.00001 0.00004 2.37388 D25 1.28845 0.00016 -0.00007 0.00005 -0.00002 1.28843 D26 -0.87148 0.00016 0.00004 0.00001 0.00006 -0.87143 D27 -3.08157 0.00000 0.00003 0.00000 0.00003 -3.08154 D28 -0.99183 0.00000 0.00003 -0.00000 0.00003 -0.99180 D29 1.08588 0.00000 0.00003 0.00000 0.00003 1.08591 D30 -0.91380 -0.00000 -0.00007 0.00002 -0.00005 -0.91385 D31 1.17595 -0.00000 -0.00007 0.00002 -0.00005 1.17590 D32 -3.02953 -0.00000 -0.00007 0.00002 -0.00005 -3.02958 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.599517D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4986 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.853 -DE/DX = -0.0588 ! ! R3 R(1,16) 1.5226 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4649 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0882 -DE/DX = 0.0 ! ! R9 R(4,5) 1.344 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0883 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5024 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(6,7) 1.528 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0951 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0986 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0957 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.5385 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3688 -DE/DX = 0.0 ! ! A3 A(16,1,20) 109.8748 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8002 -DE/DX = -0.0026 ! ! A5 A(1,2,15) 117.4083 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 119.7331 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 122.7813 -DE/DX = -0.0047 ! ! A8 A(2,3,14) 119.7816 -DE/DX = 0.0023 ! ! A9 A(4,3,14) 117.4326 -DE/DX = 0.0023 ! ! A10 A(3,4,5) 123.0709 -DE/DX = -0.0047 ! ! A11 A(3,4,13) 117.4279 -DE/DX = 0.0023 ! ! A12 A(5,4,13) 119.4378 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 123.5984 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 119.3034 -DE/DX = 0.0013 ! ! A15 A(6,5,12) 116.8354 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 111.9476 -DE/DX = 0.0 ! ! A17 A(5,6,11) 111.0759 -DE/DX = 0.0 ! ! A18 A(7,6,11) 110.2729 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7401 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.4749 -DE/DX = 0.0 ! ! A21 A(6,7,10) 110.9469 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5793 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.497 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.4394 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.5606 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.7122 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4486 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1131 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.5006 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3106 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 152.806 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -29.9837 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -83.3708 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 93.8395 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 179.2098 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.6489 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.7103 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 55.6572 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 176.7984 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -63.8423 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -4.1885 -DE/DX = 0.0005 ! ! D12 D(1,2,3,14) 176.5975 -DE/DX = 0.0008 ! ! D13 D(15,2,3,4) 178.6636 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -0.5504 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) -13.5305 -DE/DX = 0.001 ! ! D16 D(2,3,4,13) 169.3836 -DE/DX = 0.0007 ! ! D17 D(14,3,4,5) 165.7009 -DE/DX = 0.0007 ! ! D18 D(14,3,4,13) -11.385 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) -1.0707 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -174.9888 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 175.9594 -DE/DX = 0.0007 ! ! D22 D(13,4,5,12) 2.0412 -DE/DX = 0.0004 ! ! D23 D(4,5,6,7) -100.234 -DE/DX = -0.0002 ! ! D24 D(4,5,6,11) 136.011 -DE/DX = -0.0002 ! ! D25 D(12,5,6,7) 73.8227 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -49.9322 -DE/DX = 0.0002 ! ! D27 D(5,6,7,8) -176.5612 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -56.8275 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 62.2163 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -52.3567 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 67.377 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -173.5792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02469195 RMS(Int)= 0.00170468 Iteration 2 RMS(Cart)= 0.00008848 RMS(Int)= 0.00170374 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00170374 Iteration 1 RMS(Cart)= 0.00065586 RMS(Int)= 0.00004529 Iteration 2 RMS(Cart)= 0.00001743 RMS(Int)= 0.00004587 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135457 0.096926 0.037582 2 6 0 -0.033611 0.170203 1.530463 3 6 0 1.137565 0.121511 2.188399 4 6 0 2.424784 -0.097773 1.521599 5 6 0 2.539687 -0.528956 0.253044 6 6 0 1.368616 -0.861047 -0.626843 7 6 0 1.115537 -2.366340 -0.696696 8 1 0 0.299739 -2.609029 -1.386119 9 1 0 2.014281 -2.891205 -1.048298 10 1 0 0.866355 -2.767904 0.291739 11 1 0 1.503999 -0.451956 -1.633552 12 1 0 3.531093 -0.746918 -0.147030 13 1 0 3.324724 0.056824 2.113724 14 1 0 1.150771 0.236456 3.270437 15 1 0 -0.959865 0.314851 2.088495 16 6 0 -1.449804 -0.471836 -0.479346 17 1 0 -1.477487 -0.490374 -1.574524 18 1 0 -1.620559 -1.491586 -0.116993 19 1 0 -2.294569 0.142254 -0.137801 20 1 0 0.032705 1.095997 -0.388721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498144 0.000000 3 C 2.499441 1.344211 0.000000 4 C 2.965644 2.472973 1.466166 0.000000 5 C 2.755821 2.956770 2.476824 1.344751 0.000000 6 C 1.903000 2.771947 2.990718 2.512744 1.501963 7 C 2.858641 3.565786 3.809680 3.432398 2.511212 8 H 3.088449 4.042488 4.575477 4.390564 3.468562 9 H 3.837895 4.496231 4.507916 3.817872 2.747683 10 H 3.045567 3.313134 3.466929 3.327290 2.795429 11 H 2.404532 3.572438 3.882068 3.305793 2.153560 12 H 3.766927 4.045023 3.455051 2.104669 1.091078 13 H 4.035446 3.410493 2.189389 1.088303 2.102749 14 H 3.482126 2.105863 1.088206 2.189350 3.408754 15 H 2.221123 1.090995 2.108690 3.456513 4.040762 16 C 1.522569 2.541092 3.763430 4.376773 4.056562 17 H 2.178268 3.487418 4.623039 4.996782 4.413522 18 H 2.180090 2.827376 3.940072 4.581757 4.286167 19 H 2.166698 2.809949 4.146225 5.008344 4.896255 20 H 1.099161 2.131843 2.968482 3.285795 3.055698 6 7 8 9 10 6 C 0.000000 7 C 1.528017 0.000000 8 H 2.185049 1.095321 0.000000 9 H 2.171647 1.098567 1.770142 0.000000 10 H 2.175354 1.095604 1.778061 1.768795 0.000000 11 H 1.095055 2.166441 2.482827 2.559853 3.078465 12 H 2.218006 2.959657 3.929942 2.776863 3.373089 13 H 3.489922 4.318645 5.339121 4.517358 4.164408 14 H 4.054721 4.744885 5.523093 5.401795 4.240249 15 H 3.765319 4.387866 4.712603 5.381804 4.008341 16 C 2.848988 3.196461 2.907015 4.263443 3.351283 17 H 3.022548 3.318675 2.771773 4.270052 3.763466 18 H 3.097207 2.930439 2.558692 4.004788 2.825030 19 H 3.829451 4.270155 3.982247 5.347623 4.317982 20 H 2.381466 3.640762 3.846210 4.501052 4.010951 11 12 13 14 15 11 H 0.000000 12 H 2.530980 0.000000 13 H 4.197139 2.408236 0.000000 14 H 4.964653 4.279256 2.469073 0.000000 15 H 4.529045 5.127731 4.292425 2.420314 0.000000 16 C 3.171362 4.999544 5.458902 4.617959 2.729968 17 H 2.982317 5.214348 6.079788 5.559646 3.786031 18 H 3.625416 5.205281 5.641763 4.705431 2.926416 19 H 4.125466 5.893135 6.054181 4.847198 2.601465 20 H 2.471936 3.961498 4.263742 3.921519 2.780644 16 17 18 19 20 16 C 0.000000 17 H 1.095684 0.000000 18 H 1.095603 1.774060 0.000000 19 H 1.098811 1.769750 1.767527 0.000000 20 H 2.159664 2.490659 3.082645 2.527606 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): 2.5785916 2.0612314 1.3253000 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 359.6302170378 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-13362/557159/Gau-28195.chk" B after Tr= -0.001214 -0.000808 -0.002470 Rot= 1.000000 -0.000002 -0.000080 -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) = -312.017330545 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.048199893 -0.029592249 -0.021103932 2 6 0.001502818 -0.000400327 -0.000742126 3 6 0.000114694 -0.000065232 -0.000574242 4 6 -0.000514826 0.000006325 -0.000373673 5 6 -0.001395545 0.000470448 0.000941087 6 6 -0.048072584 0.029688911 0.021972640 7 6 -0.000942051 0.000890129 0.000322420 8 1 -0.000219484 0.000071573 -0.000055118 9 1 0.000184159 -0.000051556 -0.000086545 10 1 0.000063740 -0.000000647 -0.000051884 11 1 -0.001556567 0.001145854 0.000544673 12 1 0.000141786 -0.000167482 -0.000022016 13 1 0.000004754 0.000035146 0.000085602 14 1 0.000065957 -0.000017488 0.000056115 15 1 -0.000128904 -0.000072497 0.000064126 16 6 0.001782296 -0.001286761 -0.000759977 17 1 -0.000038706 -0.000002348 0.000055971 18 1 0.000007811 -0.000198575 -0.000030123 19 1 0.000081726 0.000172140 0.000196280 20 1 0.000719034 -0.000625363 -0.000439278 ------------------------------------------------------------------- Cartesian Forces: Max 0.048199893 RMS 0.011059634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063722246 RMS 0.007158637 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 --- 0.00347 0.00481 0.00586 0.00991 0.01824 Eigenvalues --- 0.01987 0.02090 0.02578 0.02775 0.04904 Eigenvalues --- 0.05989 0.06867 0.06880 0.07021 0.07109 Eigenvalues --- 0.10473 0.11754 0.12512 0.14408 0.15209 Eigenvalues --- 0.15935 0.15994 0.16008 0.16028 0.16165 Eigenvalues --- 0.16290 0.16371 0.16666 0.21453 0.22151 Eigenvalues --- 0.23682 0.28379 0.29089 0.30172 0.31348 Eigenvalues --- 0.32625 0.33443 0.33846 0.33972 0.34103 Eigenvalues --- 0.34136 0.34273 0.34481 0.34770 0.34905 Eigenvalues --- 0.35032 0.35069 0.35536 0.37231 0.51334 Eigenvalues --- 0.56084 0.90320 1.454131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.80716875D-04 EMin= 3.47482362D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02883324 RMS(Int)= 0.00021823 Iteration 2 RMS(Cart)= 0.00034632 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002563 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83108 -0.00022 0.00000 -0.00444 -0.00444 2.82665 R2 3.59615 -0.06372 0.00000 0.00000 0.00000 3.59615 R3 2.87724 -0.00091 0.00000 -0.00319 -0.00319 2.87405 R4 2.07711 -0.00029 0.00000 -0.00167 -0.00167 2.07544 R5 2.54019 -0.00128 0.00000 -0.00108 -0.00108 2.53911 R6 2.06168 0.00013 0.00000 0.00078 0.00078 2.06246 R7 2.77065 -0.00218 0.00000 -0.00295 -0.00296 2.76769 R8 2.05641 0.00005 0.00000 0.00013 0.00013 2.05654 R9 2.54121 -0.00136 0.00000 -0.00127 -0.00128 2.53993 R10 2.05659 0.00006 0.00000 0.00012 0.00012 2.05671 R11 2.83830 -0.00002 0.00000 -0.00390 -0.00390 2.83440 R12 2.06184 0.00017 0.00000 0.00094 0.00094 2.06277 R13 2.88753 -0.00075 0.00000 -0.00440 -0.00440 2.88314 R14 2.06935 -0.00027 0.00000 -0.00084 -0.00084 2.06851 R15 2.06986 0.00018 0.00000 -0.00006 -0.00006 2.06980 R16 2.07599 0.00020 0.00000 0.00089 0.00089 2.07688 R17 2.07039 -0.00006 0.00000 -0.00003 -0.00003 2.07036 R18 2.07054 -0.00005 0.00000 -0.00020 -0.00020 2.07035 R19 2.07039 0.00017 0.00000 0.00002 0.00002 2.07041 R20 2.07645 0.00009 0.00000 0.00077 0.00077 2.07722 A1 1.99904 0.00200 0.00000 0.00515 0.00508 2.00412 A2 1.90882 -0.00039 0.00000 0.00839 0.00830 1.91712 A3 1.91764 0.00040 0.00000 0.00707 0.00697 1.92461 A4 2.14742 -0.00292 0.00000 0.00271 0.00269 2.15011 A5 2.04706 0.00142 0.00000 -0.00101 -0.00100 2.04606 A6 2.08766 0.00151 0.00000 -0.00147 -0.00147 2.08620 A7 2.15047 -0.00517 0.00000 0.00055 0.00051 2.15098 A8 2.08683 0.00265 0.00000 -0.00007 -0.00006 2.08677 A9 2.04582 0.00251 0.00000 -0.00056 -0.00055 2.04527 A10 2.15555 -0.00526 0.00000 0.00025 0.00021 2.15576 A11 2.04576 0.00255 0.00000 -0.00028 -0.00027 2.04549 A12 2.08076 0.00271 0.00000 -0.00021 -0.00020 2.08056 A13 2.16145 -0.00303 0.00000 0.00350 0.00348 2.16493 A14 2.08013 0.00156 0.00000 -0.00183 -0.00182 2.07831 A15 2.03699 0.00148 0.00000 -0.00156 -0.00155 2.03544 A16 1.95383 0.00185 0.00000 0.00803 0.00796 1.96179 A17 1.93860 -0.00000 0.00000 0.00508 0.00499 1.94359 A18 1.92461 0.00009 0.00000 0.00643 0.00635 1.93095 A19 1.95024 -0.00015 0.00000 0.00005 0.00005 1.95029 A20 1.92815 -0.00004 0.00000 0.00035 0.00035 1.92851 A21 1.93638 0.00005 0.00000 0.00059 0.00059 1.93698 A22 1.87760 0.00011 0.00000 -0.00025 -0.00025 1.87736 A23 1.89362 0.00003 0.00000 0.00011 0.00011 1.89373 A24 1.87518 0.00001 0.00000 -0.00092 -0.00092 1.87425 A25 1.94710 0.00011 0.00000 0.00046 0.00046 1.94756 A26 1.94975 0.00007 0.00000 -0.00021 -0.00021 1.94953 A27 1.92769 -0.00038 0.00000 0.00008 0.00008 1.92777 A28 1.88693 -0.00005 0.00000 0.00046 0.00046 1.88739 A29 1.87624 0.00012 0.00000 -0.00034 -0.00034 1.87590 A30 1.87292 0.00014 0.00000 -0.00048 -0.00048 1.87244 D1 2.66711 -0.00180 0.00000 -0.02816 -0.02819 2.63892 D2 -0.52372 -0.00143 0.00000 -0.02270 -0.02272 -0.54645 D3 -1.45505 -0.00012 0.00000 -0.00850 -0.00848 -1.46353 D4 1.63730 0.00025 0.00000 -0.00304 -0.00302 1.63428 D5 3.12783 0.00055 0.00000 0.00273 0.00275 3.13058 D6 -1.04104 0.00061 0.00000 0.00349 0.00351 -1.03753 D7 1.04217 0.00057 0.00000 0.00280 0.00282 1.04499 D8 0.97152 -0.00072 0.00000 -0.01773 -0.01774 0.95378 D9 3.08584 -0.00066 0.00000 -0.01697 -0.01698 3.06886 D10 -1.11414 -0.00069 0.00000 -0.01766 -0.01767 -1.13181 D11 -0.07373 -0.00053 0.00000 -0.00444 -0.00444 -0.07817 D12 3.08108 0.00003 0.00000 0.00234 0.00234 3.08342 D13 3.11820 -0.00091 0.00000 -0.01004 -0.01004 3.10816 D14 -0.01018 -0.00034 0.00000 -0.00326 -0.00326 -0.01344 D15 -0.23767 0.00040 0.00000 0.00773 0.00774 -0.22993 D16 2.95518 0.00033 0.00000 0.01328 0.01328 2.96847 D17 2.89100 -0.00015 0.00000 0.00110 0.00111 2.89210 D18 -0.19933 -0.00022 0.00000 0.00665 0.00665 -0.19268 D19 -0.01936 0.00004 0.00000 0.00910 0.00911 -0.01025 D20 -3.05432 -0.00017 0.00000 0.00795 0.00795 -3.04637 D21 3.07000 0.00011 0.00000 0.00345 0.00346 3.07345 D22 0.03503 -0.00010 0.00000 0.00230 0.00230 0.03733 D23 -1.74920 0.00018 0.00000 -0.02859 -0.02858 -1.77778 D24 2.37413 -0.00129 0.00000 -0.04663 -0.04665 2.32748 D25 1.28819 0.00040 0.00000 -0.02749 -0.02748 1.26071 D26 -0.87167 -0.00107 0.00000 -0.04553 -0.04554 -0.91722 D27 -3.08154 -0.00077 0.00000 -0.01020 -0.01022 -3.09176 D28 -0.99180 -0.00076 0.00000 -0.01024 -0.01026 -1.00206 D29 1.08591 -0.00074 0.00000 -0.01078 -0.01080 1.07511 D30 -0.91385 0.00063 0.00000 0.00692 0.00694 -0.90691 D31 1.17590 0.00064 0.00000 0.00688 0.00690 1.18280 D32 -3.02958 0.00066 0.00000 0.00634 0.00636 -3.02322 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.071609 0.001800 NO RMS Displacement 0.028808 0.001200 NO Predicted change in Energy=-1.423940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134370 0.102846 0.041725 2 6 0 -0.030084 0.193203 1.531144 3 6 0 1.139333 0.143813 2.190982 4 6 0 2.424078 -0.098366 1.530806 5 6 0 2.537137 -0.542727 0.267359 6 6 0 1.369304 -0.857974 -0.619484 7 6 0 1.101966 -2.356822 -0.718050 8 1 0 0.279633 -2.577865 -1.406941 9 1 0 1.993662 -2.883357 -1.086192 10 1 0 0.855710 -2.776747 0.263446 11 1 0 1.496184 -0.422421 -1.615658 12 1 0 3.527336 -0.784111 -0.123502 13 1 0 3.323992 0.044921 2.125923 14 1 0 1.151695 0.269757 3.271873 15 1 0 -0.956011 0.346513 2.088209 16 6 0 -1.434369 -0.496251 -0.472247 17 1 0 -1.458912 -0.526950 -1.567122 18 1 0 -1.586383 -1.515031 -0.098957 19 1 0 -2.292355 0.104903 -0.139457 20 1 0 0.030957 1.092764 -0.404299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495797 0.000000 3 C 2.498661 1.343638 0.000000 4 C 2.967070 2.471422 1.464600 0.000000 5 C 2.757649 2.954551 2.474978 1.344074 0.000000 6 C 1.903000 2.772807 2.992521 2.512627 1.499902 7 C 2.855828 3.583718 3.836279 3.450501 2.514296 8 H 3.075101 4.050566 4.592566 4.401922 3.470071 9 H 3.836421 4.517877 4.542411 3.845791 2.757900 10 H 3.053109 3.348476 3.510770 3.352567 2.796079 11 H 2.383596 3.551176 3.865032 3.296397 2.154950 12 H 3.771218 4.043295 3.452598 2.103368 1.091573 13 H 4.038255 3.409630 2.187863 1.088366 2.102078 14 H 3.480758 2.105374 1.088274 2.187645 3.406859 15 H 2.218685 1.091405 2.107633 3.454507 4.038357 16 C 1.520881 2.541837 3.758512 4.365563 4.040054 17 H 2.177027 3.487036 4.617808 4.985826 4.397043 18 H 2.178454 2.827960 3.927482 4.554873 4.252409 19 H 2.165578 2.813641 4.148367 5.007578 4.889675 20 H 1.098275 2.135152 2.977329 3.300068 3.067066 6 7 8 9 10 6 C 0.000000 7 C 1.525690 0.000000 8 H 2.183003 1.095291 0.000000 9 H 2.170211 1.099040 1.770339 0.000000 10 H 2.173714 1.095588 1.778092 1.768565 0.000000 11 H 1.094608 2.168643 2.483848 2.565935 3.079624 12 H 2.215526 2.951157 3.925856 2.772321 3.355281 13 H 3.489023 4.335199 5.350538 4.545578 4.186054 14 H 4.057313 4.777120 5.546237 5.444609 4.291786 15 H 3.766892 4.406629 4.721745 5.404577 4.045596 16 C 2.830743 3.155176 2.853870 4.222155 3.314569 17 H 3.001067 3.259977 2.693409 4.207637 3.710801 18 H 3.072256 2.884286 2.514449 3.957735 2.772558 19 H 3.816452 4.232763 3.926689 5.309985 4.286788 20 H 2.375469 3.625623 3.813221 4.486282 4.012383 11 12 13 14 15 11 H 0.000000 12 H 2.546159 0.000000 13 H 4.190313 2.405942 0.000000 14 H 4.948307 4.275848 2.466298 0.000000 15 H 4.508120 5.125463 4.290781 2.418548 0.000000 16 C 3.146582 4.982268 5.448426 4.614426 2.737702 17 H 2.957343 5.197388 6.069744 5.555708 3.791740 18 H 3.605051 5.165749 5.612069 4.695214 2.940478 19 H 4.100033 5.887224 6.056311 4.850343 2.608963 20 H 2.431063 3.978212 4.282998 3.930348 2.782731 16 17 18 19 20 16 C 0.000000 17 H 1.095581 0.000000 18 H 1.095613 1.774278 0.000000 19 H 1.099216 1.769772 1.767548 0.000000 20 H 2.162583 2.489045 3.083767 2.538462 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): 2.5847502 2.0701568 1.3235073 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 359.9069095871 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001748 0.004024 0.002167 Rot= 1.000000 0.000536 0.000163 0.000291 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) = -312.017482706 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.049236558 -0.031525110 -0.021658154 2 6 -0.000012841 -0.000008863 -0.000006922 3 6 0.000049676 0.000007032 -0.000012630 4 6 -0.000052134 0.000065369 0.000043900 5 6 0.000008102 -0.000111143 -0.000023653 6 6 -0.049191029 0.031596365 0.021651294 7 6 -0.000076316 0.000011690 0.000036615 8 1 -0.000010293 0.000016346 -0.000000999 9 1 0.000001046 0.000002361 -0.000007666 10 1 -0.000012430 -0.000018320 -0.000010591 11 1 -0.000102149 0.000092282 0.000026045 12 1 0.000012535 -0.000025821 0.000017691 13 1 0.000007194 0.000022737 -0.000000395 14 1 0.000000107 0.000011005 0.000006532 15 1 -0.000003678 -0.000002700 0.000015453 16 6 0.000042174 -0.000041158 -0.000027806 17 1 -0.000010282 0.000009912 0.000015145 18 1 0.000016178 -0.000035050 -0.000017835 19 1 -0.000008101 -0.000006615 0.000006485 20 1 0.000105681 -0.000060322 -0.000052507 ------------------------------------------------------------------- Cartesian Forces: Max 0.049236558 RMS 0.011382803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060927906 RMS 0.006819228 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= -1.52D-04 DEPred=-1.42D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-02 DXNew= 4.2997D-01 2.9374D-01 Trust test= 1.07D+00 RLast= 9.79D-02 DXMaxT set to 2.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00480 0.00576 0.00978 0.01819 Eigenvalues --- 0.01987 0.02089 0.02578 0.02780 0.04891 Eigenvalues --- 0.05795 0.06865 0.06879 0.07021 0.07101 Eigenvalues --- 0.10538 0.11842 0.12509 0.14433 0.15220 Eigenvalues --- 0.15935 0.15995 0.16009 0.16025 0.16165 Eigenvalues --- 0.16295 0.16372 0.16670 0.21448 0.22151 Eigenvalues --- 0.23661 0.28395 0.29079 0.30143 0.31358 Eigenvalues --- 0.32561 0.33445 0.33846 0.33972 0.34102 Eigenvalues --- 0.34136 0.34273 0.34482 0.34770 0.34894 Eigenvalues --- 0.35032 0.35068 0.35462 0.37215 0.51342 Eigenvalues --- 0.56141 0.90909 1.454451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.99238900D-06 EMin= 3.46250706D-03 Quartic linear search produced a step of 0.08282. Iteration 1 RMS(Cart)= 0.00594662 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82665 0.00053 -0.00037 0.00012 -0.00024 2.82640 R2 3.59615 -0.06093 0.00000 0.00000 0.00000 3.59615 R3 2.87405 0.00000 -0.00026 0.00024 -0.00002 2.87403 R4 2.07544 -0.00002 -0.00014 0.00003 -0.00011 2.07533 R5 2.53911 -0.00082 -0.00009 0.00008 -0.00001 2.53910 R6 2.06246 0.00001 0.00006 -0.00000 0.00006 2.06252 R7 2.76769 -0.00152 -0.00025 0.00003 -0.00021 2.76748 R8 2.05654 0.00001 0.00001 -0.00000 0.00001 2.05655 R9 2.53993 -0.00086 -0.00011 0.00018 0.00007 2.54001 R10 2.05671 0.00001 0.00001 0.00003 0.00004 2.05675 R11 2.83440 0.00047 -0.00032 0.00008 -0.00024 2.83416 R12 2.06277 0.00001 0.00008 -0.00002 0.00006 2.06283 R13 2.88314 0.00001 -0.00036 0.00026 -0.00010 2.88304 R14 2.06851 0.00000 -0.00007 0.00007 -0.00000 2.06851 R15 2.06980 0.00001 -0.00000 -0.00003 -0.00004 2.06976 R16 2.07688 0.00000 0.00007 -0.00003 0.00005 2.07693 R17 2.07036 0.00000 -0.00000 0.00001 0.00000 2.07037 R18 2.07035 -0.00002 -0.00002 -0.00003 -0.00004 2.07030 R19 2.07041 0.00002 0.00000 0.00003 0.00003 2.07044 R20 2.07722 0.00000 0.00006 -0.00004 0.00002 2.07724 A1 2.00412 0.00006 0.00042 -0.00022 0.00019 2.00431 A2 1.91712 -0.00000 0.00069 -0.00043 0.00025 1.91737 A3 1.92461 0.00005 0.00058 -0.00018 0.00039 1.92500 A4 2.15011 -0.00262 0.00022 0.00008 0.00030 2.15041 A5 2.04606 0.00134 -0.00008 -0.00007 -0.00015 2.04591 A6 2.08620 0.00130 -0.00012 -0.00004 -0.00016 2.08604 A7 2.15098 -0.00475 0.00004 0.00020 0.00023 2.15121 A8 2.08677 0.00236 -0.00000 -0.00015 -0.00015 2.08662 A9 2.04527 0.00239 -0.00005 -0.00006 -0.00010 2.04517 A10 2.15576 -0.00482 0.00002 0.00036 0.00037 2.15613 A11 2.04549 0.00237 -0.00002 -0.00020 -0.00022 2.04527 A12 2.08056 0.00245 -0.00002 -0.00019 -0.00020 2.08036 A13 2.16493 -0.00283 0.00029 0.00034 0.00063 2.16556 A14 2.07831 0.00139 -0.00015 -0.00008 -0.00022 2.07808 A15 2.03544 0.00147 -0.00013 -0.00015 -0.00027 2.03517 A16 1.96179 0.00021 0.00066 0.00002 0.00068 1.96247 A17 1.94359 -0.00004 0.00041 -0.00033 0.00008 1.94366 A18 1.93095 -0.00000 0.00053 -0.00034 0.00018 1.93114 A19 1.95029 -0.00003 0.00000 -0.00026 -0.00026 1.95003 A20 1.92851 -0.00000 0.00003 0.00006 0.00009 1.92860 A21 1.93698 0.00004 0.00005 0.00028 0.00033 1.93731 A22 1.87736 0.00001 -0.00002 -0.00005 -0.00007 1.87729 A23 1.89373 -0.00001 0.00001 -0.00011 -0.00010 1.89363 A24 1.87425 -0.00000 -0.00008 0.00008 0.00000 1.87426 A25 1.94756 0.00000 0.00004 -0.00001 0.00002 1.94758 A26 1.94953 -0.00001 -0.00002 -0.00006 -0.00007 1.94946 A27 1.92777 0.00001 0.00001 0.00011 0.00012 1.92789 A28 1.88739 -0.00001 0.00004 -0.00008 -0.00004 1.88734 A29 1.87590 -0.00001 -0.00003 -0.00006 -0.00009 1.87581 A30 1.87244 0.00001 -0.00004 0.00010 0.00006 1.87250 D1 2.63892 -0.00029 -0.00233 -0.00037 -0.00271 2.63622 D2 -0.54645 0.00016 -0.00188 -0.00100 -0.00288 -0.54933 D3 -1.46353 -0.00018 -0.00070 -0.00114 -0.00184 -1.46537 D4 1.63428 0.00027 -0.00025 -0.00176 -0.00201 1.63227 D5 3.13058 0.00003 0.00023 -0.00485 -0.00462 3.12595 D6 -1.03753 0.00001 0.00029 -0.00501 -0.00472 -1.04224 D7 1.04499 0.00003 0.00023 -0.00484 -0.00461 1.04038 D8 0.95378 -0.00005 -0.00147 -0.00395 -0.00542 0.94835 D9 3.06886 -0.00007 -0.00141 -0.00411 -0.00552 3.06334 D10 -1.13181 -0.00006 -0.00146 -0.00394 -0.00540 -1.13722 D11 -0.07817 0.00051 -0.00037 -0.00132 -0.00168 -0.07986 D12 3.08342 0.00086 0.00019 -0.00077 -0.00057 3.08284 D13 3.10816 0.00005 -0.00083 -0.00067 -0.00151 3.10665 D14 -0.01344 0.00041 -0.00027 -0.00013 -0.00040 -0.01383 D15 -0.22993 0.00113 0.00064 0.00173 0.00238 -0.22756 D16 2.96847 0.00083 0.00110 0.00237 0.00347 2.97193 D17 2.89210 0.00079 0.00009 0.00120 0.00129 2.89340 D18 -0.19268 0.00049 0.00055 0.00183 0.00238 -0.19030 D19 -0.01025 0.00052 0.00075 0.00234 0.00309 -0.00716 D20 -3.04637 0.00012 0.00066 0.00096 0.00162 -3.04476 D21 3.07345 0.00082 0.00029 0.00169 0.00198 3.07543 D22 0.03733 0.00041 0.00019 0.00031 0.00051 0.03784 D23 -1.77778 -0.00016 -0.00237 -0.00562 -0.00799 -1.78577 D24 2.32748 -0.00028 -0.00386 -0.00494 -0.00880 2.31868 D25 1.26071 0.00024 -0.00228 -0.00427 -0.00655 1.25417 D26 -0.91722 0.00012 -0.00377 -0.00359 -0.00736 -0.92457 D27 -3.09176 -0.00005 -0.00085 0.00131 0.00047 -3.09130 D28 -1.00206 -0.00006 -0.00085 0.00113 0.00027 -1.00178 D29 1.07511 -0.00004 -0.00089 0.00144 0.00055 1.07566 D30 -0.90691 0.00005 0.00057 0.00064 0.00121 -0.90569 D31 1.18280 0.00004 0.00057 0.00045 0.00102 1.18382 D32 -3.02322 0.00006 0.00053 0.00077 0.00129 -3.02193 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.018382 0.001800 NO RMS Displacement 0.005946 0.001200 NO Predicted change in Energy=-2.130311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134358 0.102447 0.042185 2 6 0 -0.029756 0.197696 1.531147 3 6 0 1.139510 0.149336 2.191322 4 6 0 2.423917 -0.098388 1.532801 5 6 0 2.537083 -0.546611 0.270687 6 6 0 1.370014 -0.857700 -0.618414 7 6 0 1.100886 -2.355737 -0.723392 8 1 0 0.279290 -2.572659 -1.414439 9 1 0 1.992358 -2.882030 -1.092491 10 1 0 0.852485 -2.779586 0.255877 11 1 0 1.497771 -0.417921 -1.612617 12 1 0 3.526985 -0.793227 -0.117737 13 1 0 3.323659 0.043010 2.128663 14 1 0 1.151740 0.279484 3.271721 15 1 0 -0.955526 0.354025 2.087699 16 6 0 -1.433431 -0.500374 -0.469733 17 1 0 -1.460061 -0.530230 -1.564559 18 1 0 -1.581329 -1.520001 -0.097046 19 1 0 -2.292770 0.097679 -0.134809 20 1 0 0.030037 1.090884 -0.407309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495668 0.000000 3 C 2.498746 1.343634 0.000000 4 C 2.967667 2.471474 1.464486 0.000000 5 C 2.758639 2.954897 2.475155 1.344114 0.000000 6 C 1.903000 2.773775 2.993638 2.512965 1.499775 7 C 2.855628 3.589056 3.843494 3.454916 2.514715 8 H 3.073932 4.055472 4.598994 4.405413 3.470180 9 H 3.836342 4.522957 4.549721 3.850593 2.758471 10 H 3.053791 3.356914 3.522345 3.359874 2.797189 11 H 2.381805 3.549024 3.862652 3.294465 2.154893 12 H 3.772697 4.043656 3.452567 2.103292 1.091604 13 H 4.039160 3.409744 2.187634 1.088385 2.102007 14 H 3.480703 2.105284 1.088278 2.187479 3.407024 15 H 2.218498 1.091439 2.107560 3.454450 4.038687 16 C 1.520869 2.541874 3.758106 4.364730 4.039225 17 H 2.177015 3.486982 4.618033 4.986523 4.398359 18 H 2.178405 2.829995 3.927630 4.551855 4.247827 19 H 2.165661 2.811875 4.146577 5.006646 4.889480 20 H 1.098215 2.135174 2.978309 3.302886 3.070236 6 7 8 9 10 6 C 0.000000 7 C 1.525637 0.000000 8 H 2.182756 1.095272 0.000000 9 H 2.170248 1.099063 1.770300 0.000000 10 H 2.173906 1.095591 1.778012 1.768588 0.000000 11 H 1.094608 2.168726 2.483318 2.566512 3.079793 12 H 2.215256 2.948595 3.923690 2.769175 3.352337 13 H 3.489189 4.339232 5.353829 4.550172 4.192980 14 H 4.058815 4.786221 5.554817 5.454188 4.306133 15 H 3.768217 4.412922 4.728131 5.410701 4.055119 16 C 2.830034 3.151108 2.849605 4.218548 3.308584 17 H 3.001958 3.255532 2.686893 4.203928 3.704249 18 H 3.069347 2.878375 2.511079 3.951870 2.763071 19 H 3.816098 4.228780 3.922200 5.306425 4.280645 20 H 2.374254 3.622958 3.807622 4.483774 4.012078 11 12 13 14 15 11 H 0.000000 12 H 2.548182 0.000000 13 H 4.188497 2.405607 0.000000 14 H 4.945995 4.275620 2.465712 0.000000 15 H 4.506318 5.125723 4.290668 2.418271 0.000000 16 C 3.147209 4.981505 5.447645 4.614083 2.738402 17 H 2.960353 5.199336 6.070624 5.555785 3.791497 18 H 3.604496 5.159797 5.608538 4.696425 2.945626 19 H 4.100970 5.887576 6.055624 4.847901 2.606430 20 H 2.425593 3.982759 4.286857 3.930884 2.781970 16 17 18 19 20 16 C 0.000000 17 H 1.095557 0.000000 18 H 1.095631 1.774245 0.000000 19 H 1.099229 1.769706 1.767615 0.000000 20 H 2.162808 2.487495 3.083745 2.540894 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): 2.5837818 2.0713818 1.3220195 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 359.8827230771 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000241 0.000368 0.000342 Rot= 1.000000 0.000131 0.000024 0.000033 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) = -312.017485022 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.049253639 -0.031492573 -0.021639773 2 6 -0.000027326 0.000019380 0.000008762 3 6 0.000014872 0.000012265 -0.000021269 4 6 -0.000006125 0.000016690 0.000027494 5 6 0.000007038 -0.000027218 -0.000021133 6 6 -0.049235537 0.031510537 0.021640903 7 6 -0.000013135 -0.000007730 -0.000010561 8 1 0.000001165 -0.000004716 0.000002264 9 1 -0.000001676 0.000005809 0.000002769 10 1 -0.000001396 -0.000006942 -0.000002063 11 1 0.000007464 0.000004922 -0.000000075 12 1 0.000002639 -0.000009854 0.000005275 13 1 0.000001988 -0.000002605 -0.000006433 14 1 0.000004203 -0.000000778 0.000003938 15 1 0.000002660 -0.000011437 0.000000997 16 6 -0.000016076 0.000010294 0.000007063 17 1 -0.000000449 -0.000002899 0.000001692 18 1 -0.000003188 0.000000595 -0.000003084 19 1 -0.000002545 -0.000003975 -0.000000443 20 1 0.000011785 -0.000009767 0.000003679 ------------------------------------------------------------------- Cartesian Forces: Max 0.049253639 RMS 0.011380809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060665091 RMS 0.006789368 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= -2.32D-06 DEPred=-2.13D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 4.9401D-01 6.4977D-02 Trust test= 1.09D+00 RLast= 2.17D-02 DXMaxT set to 2.94D-01 ITU= 1 1 0 Eigenvalues --- 0.00351 0.00476 0.00529 0.00937 0.01822 Eigenvalues --- 0.01986 0.02090 0.02545 0.02785 0.04895 Eigenvalues --- 0.06167 0.06866 0.06879 0.07021 0.07113 Eigenvalues --- 0.10542 0.11831 0.12502 0.14439 0.15222 Eigenvalues --- 0.15934 0.15996 0.16011 0.16037 0.16167 Eigenvalues --- 0.16299 0.16372 0.16669 0.21448 0.22149 Eigenvalues --- 0.23653 0.28367 0.29112 0.30152 0.31423 Eigenvalues --- 0.32591 0.33446 0.33849 0.33975 0.34103 Eigenvalues --- 0.34137 0.34278 0.34481 0.34770 0.34907 Eigenvalues --- 0.35031 0.35073 0.35489 0.37264 0.51332 Eigenvalues --- 0.56052 0.88669 1.452821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.09382179D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25674 -0.25674 Iteration 1 RMS(Cart)= 0.00222061 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82640 0.00054 -0.00006 0.00003 -0.00003 2.82637 R2 3.59615 -0.06067 0.00000 0.00000 -0.00000 3.59615 R3 2.87403 0.00001 -0.00001 0.00007 0.00006 2.87409 R4 2.07533 -0.00001 -0.00003 -0.00001 -0.00003 2.07529 R5 2.53910 -0.00085 -0.00000 0.00001 0.00001 2.53911 R6 2.06252 -0.00000 0.00002 -0.00002 -0.00000 2.06252 R7 2.76748 -0.00153 -0.00006 -0.00001 -0.00006 2.76741 R8 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 R9 2.54001 -0.00092 0.00002 -0.00001 0.00001 2.54001 R10 2.05675 -0.00000 0.00001 -0.00001 -0.00000 2.05675 R11 2.83416 0.00048 -0.00006 -0.00002 -0.00009 2.83408 R12 2.06283 0.00000 0.00001 -0.00000 0.00001 2.06285 R13 2.88304 0.00002 -0.00003 0.00012 0.00009 2.88313 R14 2.06851 0.00000 -0.00000 0.00002 0.00002 2.06853 R15 2.06976 -0.00000 -0.00001 -0.00000 -0.00001 2.06975 R16 2.07693 -0.00001 0.00001 -0.00002 -0.00001 2.07692 R17 2.07037 0.00000 0.00000 0.00000 0.00001 2.07037 R18 2.07030 -0.00000 -0.00001 0.00000 -0.00001 2.07030 R19 2.07044 -0.00000 0.00001 -0.00001 -0.00000 2.07044 R20 2.07724 -0.00000 0.00001 -0.00002 -0.00001 2.07723 A1 2.00431 -0.00002 0.00005 -0.00012 -0.00007 2.00424 A2 1.91737 0.00001 0.00006 -0.00023 -0.00017 1.91720 A3 1.92500 0.00000 0.00010 -0.00018 -0.00008 1.92492 A4 2.15041 -0.00260 0.00008 0.00006 0.00014 2.15055 A5 2.04591 0.00132 -0.00004 -0.00006 -0.00010 2.04581 A6 2.08604 0.00130 -0.00004 0.00001 -0.00003 2.08600 A7 2.15121 -0.00477 0.00006 0.00010 0.00016 2.15138 A8 2.08662 0.00237 -0.00004 -0.00002 -0.00006 2.08656 A9 2.04517 0.00239 -0.00003 -0.00009 -0.00011 2.04505 A10 2.15613 -0.00482 0.00009 0.00001 0.00011 2.15624 A11 2.04527 0.00239 -0.00006 0.00003 -0.00003 2.04524 A12 2.08036 0.00244 -0.00005 -0.00005 -0.00010 2.08026 A13 2.16556 -0.00276 0.00016 0.00009 0.00025 2.16581 A14 2.07808 0.00136 -0.00006 -0.00000 -0.00006 2.07802 A15 2.03517 0.00141 -0.00007 -0.00009 -0.00016 2.03500 A16 1.96247 0.00003 0.00017 -0.00015 0.00003 1.96249 A17 1.94366 -0.00002 0.00002 -0.00023 -0.00021 1.94346 A18 1.93114 -0.00000 0.00005 -0.00017 -0.00012 1.93101 A19 1.95003 0.00001 -0.00007 0.00010 0.00004 1.95007 A20 1.92860 -0.00001 0.00002 -0.00007 -0.00005 1.92855 A21 1.93731 0.00001 0.00008 0.00002 0.00011 1.93742 A22 1.87729 -0.00000 -0.00002 0.00001 -0.00001 1.87728 A23 1.89363 -0.00001 -0.00003 -0.00003 -0.00006 1.89357 A24 1.87426 -0.00000 0.00000 -0.00004 -0.00004 1.87422 A25 1.94758 0.00000 0.00001 0.00002 0.00002 1.94761 A26 1.94946 0.00000 -0.00002 0.00006 0.00004 1.94950 A27 1.92789 0.00000 0.00003 -0.00006 -0.00003 1.92785 A28 1.88734 -0.00000 -0.00001 -0.00002 -0.00003 1.88732 A29 1.87581 -0.00000 -0.00002 0.00002 -0.00000 1.87581 A30 1.87250 -0.00000 0.00002 -0.00002 -0.00000 1.87250 D1 2.63622 -0.00019 -0.00069 -0.00010 -0.00079 2.63543 D2 -0.54933 0.00022 -0.00074 0.00010 -0.00064 -0.54996 D3 -1.46537 -0.00019 -0.00047 -0.00062 -0.00109 -1.46646 D4 1.63227 0.00022 -0.00052 -0.00042 -0.00094 1.63134 D5 3.12595 -0.00000 -0.00119 0.00069 -0.00050 3.12546 D6 -1.04224 -0.00000 -0.00121 0.00072 -0.00049 -1.04273 D7 1.04038 -0.00000 -0.00118 0.00070 -0.00049 1.03990 D8 0.94835 0.00000 -0.00139 0.00124 -0.00015 0.94821 D9 3.06334 0.00000 -0.00142 0.00128 -0.00014 3.06320 D10 -1.13722 0.00000 -0.00139 0.00125 -0.00014 -1.13735 D11 -0.07986 0.00049 -0.00043 -0.00023 -0.00066 -0.08051 D12 3.08284 0.00081 -0.00015 0.00011 -0.00003 3.08281 D13 3.10665 0.00008 -0.00039 -0.00043 -0.00081 3.10584 D14 -0.01383 0.00039 -0.00010 -0.00009 -0.00019 -0.01402 D15 -0.22756 0.00104 0.00061 0.00061 0.00122 -0.22633 D16 2.97193 0.00075 0.00089 0.00083 0.00172 2.97365 D17 2.89340 0.00073 0.00033 0.00028 0.00061 2.89401 D18 -0.19030 0.00045 0.00061 0.00049 0.00111 -0.18919 D19 -0.00716 0.00041 0.00079 0.00013 0.00092 -0.00624 D20 -3.04476 0.00009 0.00042 0.00024 0.00066 -3.04410 D21 3.07543 0.00069 0.00051 -0.00009 0.00042 3.07585 D22 0.03784 0.00037 0.00013 0.00003 0.00016 0.03800 D23 -1.78577 -0.00016 -0.00205 -0.00098 -0.00303 -1.78879 D24 2.31868 -0.00016 -0.00226 -0.00046 -0.00272 2.31595 D25 1.25417 0.00017 -0.00168 -0.00109 -0.00277 1.25140 D26 -0.92457 0.00016 -0.00189 -0.00057 -0.00246 -0.92704 D27 -3.09130 0.00000 0.00012 -0.00002 0.00010 -3.09120 D28 -1.00178 0.00000 0.00007 0.00001 0.00008 -1.00170 D29 1.07566 0.00000 0.00014 -0.00007 0.00007 1.07573 D30 -0.90569 0.00000 0.00031 -0.00056 -0.00025 -0.90594 D31 1.18382 -0.00000 0.00026 -0.00053 -0.00027 1.18355 D32 -3.02193 -0.00000 0.00033 -0.00061 -0.00028 -3.02220 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006724 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-1.736962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134472 0.102173 0.042274 2 6 0 -0.029676 0.199370 1.531081 3 6 0 1.139546 0.151400 2.191368 4 6 0 2.423858 -0.098535 1.533571 5 6 0 2.537080 -0.548002 0.271900 6 6 0 1.370333 -0.857431 -0.618126 7 6 0 1.100869 -2.355284 -0.725574 8 1 0 0.279574 -2.570961 -1.417358 9 1 0 1.992406 -2.881180 -1.095064 10 1 0 0.851886 -2.780706 0.252869 11 1 0 1.498931 -0.416303 -1.611633 12 1 0 3.526829 -0.796763 -0.115566 13 1 0 3.323514 0.041782 2.129816 14 1 0 1.151730 0.283042 3.271591 15 1 0 -0.955393 0.356704 2.087433 16 6 0 -1.433477 -0.501782 -0.468580 17 1 0 -1.460569 -0.532636 -1.563363 18 1 0 -1.580741 -1.521148 -0.094939 19 1 0 -2.292955 0.096155 -0.133824 20 1 0 0.029230 1.090204 -0.408319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495652 0.000000 3 C 2.498830 1.343637 0.000000 4 C 2.968047 2.471555 1.464453 0.000000 5 C 2.759103 2.955053 2.475202 1.344118 0.000000 6 C 1.903000 2.774157 2.994038 2.513093 1.499730 7 C 2.855653 3.591223 3.846233 3.456436 2.514741 8 H 3.073695 4.057543 4.601489 4.406679 3.470200 9 H 3.836345 4.524958 4.552422 3.852140 2.758438 10 H 3.054218 3.360332 3.526723 3.362340 2.797357 11 H 2.381644 3.548569 3.861898 3.293747 2.154714 12 H 3.773344 4.043817 3.452546 2.103263 1.091611 13 H 4.039697 3.409868 2.187583 1.088384 2.101946 14 H 3.480735 2.105254 1.088283 2.187379 3.407048 15 H 2.218416 1.091436 2.107539 3.454467 4.038814 16 C 1.520903 2.541833 3.757980 4.364659 4.039278 17 H 2.177059 3.486957 4.618063 4.986804 4.398820 18 H 2.178462 2.830182 3.927414 4.551119 4.247121 19 H 2.165663 2.811582 4.146280 5.006639 4.889661 20 H 1.098197 2.135024 2.978679 3.304282 3.071764 6 7 8 9 10 6 C 0.000000 7 C 1.525686 0.000000 8 H 2.182821 1.095266 0.000000 9 H 2.170254 1.099057 1.770283 0.000000 10 H 2.174030 1.095594 1.777974 1.768560 0.000000 11 H 1.094617 2.168687 2.483370 2.566317 3.079844 12 H 2.215112 2.947267 3.922640 2.767430 3.350685 13 H 3.489225 4.340430 5.354852 4.551419 4.195035 14 H 4.059355 4.789642 5.558077 5.457720 4.311512 15 H 3.768710 4.415439 4.730742 5.413104 4.058968 16 C 2.830230 3.150306 2.848899 4.217901 3.307094 17 H 3.002161 3.253444 2.684060 4.202141 3.701346 18 H 3.069705 2.878284 2.512304 3.951875 2.761364 19 H 3.816223 4.228210 3.921590 5.305923 4.279706 20 H 2.373997 3.622217 3.805911 4.483032 4.012216 11 12 13 14 15 11 H 0.000000 12 H 2.548595 0.000000 13 H 4.187767 2.405460 0.000000 14 H 4.945251 4.275501 2.465462 0.000000 15 H 4.506033 5.125817 4.290690 2.418185 0.000000 16 C 3.148474 4.981593 5.447576 4.613904 2.738387 17 H 2.962178 5.200001 6.070995 5.555736 3.791364 18 H 3.606304 5.158724 5.607496 4.696277 2.946207 19 H 4.101820 5.887913 6.055721 4.847435 2.605943 20 H 2.424366 3.984915 4.288780 3.931062 2.781417 16 17 18 19 20 16 C 0.000000 17 H 1.095553 0.000000 18 H 1.095629 1.774223 0.000000 19 H 1.099223 1.769697 1.767605 0.000000 20 H 2.162767 2.487416 3.083727 2.540870 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): 2.5831409 2.0717886 1.3213462 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 359.8652312804 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000034 0.000141 0.000125 Rot= 1.000000 0.000034 0.000003 -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) = -312.017485211 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.049248080 -0.031422249 -0.021617339 2 6 -0.000009861 0.000004740 0.000002644 3 6 0.000005035 0.000002654 -0.000011265 4 6 -0.000000474 0.000003445 0.000016947 5 6 -0.000004848 -0.000008006 -0.000007853 6 6 -0.049242238 0.031419426 0.021620916 7 6 0.000001117 0.000001857 -0.000006338 8 1 0.000002220 -0.000000469 0.000000825 9 1 0.000002662 0.000001513 0.000000264 10 1 -0.000000548 0.000000339 -0.000000521 11 1 0.000002415 -0.000002039 -0.000002895 12 1 0.000001834 -0.000000983 -0.000000919 13 1 0.000000544 -0.000000443 -0.000003751 14 1 0.000001394 -0.000000364 0.000002103 15 1 0.000001129 -0.000004897 0.000001465 16 6 -0.000005109 0.000008132 0.000004322 17 1 -0.000000443 -0.000000884 0.000000237 18 1 0.000000401 -0.000000176 -0.000000635 19 1 -0.000001749 -0.000000726 0.000000006 20 1 -0.000001562 -0.000000870 0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.049248080 RMS 0.011372103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060632109 RMS 0.006785544 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= -1.89D-07 DEPred=-1.74D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.59D-03 DXMaxT set to 2.94D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00350 0.00482 0.00516 0.00903 0.01822 Eigenvalues --- 0.01984 0.02092 0.02516 0.02793 0.04891 Eigenvalues --- 0.05937 0.06865 0.06877 0.07021 0.07113 Eigenvalues --- 0.10539 0.11823 0.12495 0.14436 0.15221 Eigenvalues --- 0.15930 0.15995 0.16014 0.16035 0.16165 Eigenvalues --- 0.16305 0.16372 0.16695 0.21475 0.22112 Eigenvalues --- 0.23650 0.28370 0.29074 0.30157 0.31343 Eigenvalues --- 0.32603 0.33451 0.33851 0.33972 0.34102 Eigenvalues --- 0.34136 0.34275 0.34483 0.34770 0.34911 Eigenvalues --- 0.35030 0.35068 0.35522 0.37252 0.51307 Eigenvalues --- 0.55970 0.86013 1.446891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.79213633D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14537 -0.13110 -0.01426 Iteration 1 RMS(Cart)= 0.00041229 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82637 0.00053 -0.00001 0.00001 0.00001 2.82638 R2 3.59615 -0.06063 -0.00000 0.00000 -0.00000 3.59615 R3 2.87409 0.00000 0.00001 -0.00000 0.00001 2.87410 R4 2.07529 -0.00000 -0.00001 0.00000 -0.00000 2.07529 R5 2.53911 -0.00087 0.00000 0.00000 0.00000 2.53911 R6 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R7 2.76741 -0.00154 -0.00001 -0.00001 -0.00002 2.76739 R8 2.05656 0.00000 0.00000 0.00000 0.00001 2.05656 R9 2.54001 -0.00092 0.00000 0.00001 0.00001 2.54002 R10 2.05675 -0.00000 0.00000 -0.00000 -0.00000 2.05674 R11 2.83408 0.00049 -0.00002 -0.00001 -0.00003 2.83405 R12 2.06285 0.00000 0.00000 0.00000 0.00001 2.06285 R13 2.88313 -0.00000 0.00001 -0.00001 0.00000 2.88313 R14 2.06853 0.00000 0.00000 0.00001 0.00001 2.06854 R15 2.06975 -0.00000 -0.00000 -0.00000 -0.00001 2.06975 R16 2.07692 0.00000 -0.00000 0.00000 0.00000 2.07692 R17 2.07037 0.00000 0.00000 0.00000 0.00000 2.07037 R18 2.07030 0.00000 -0.00000 0.00000 -0.00000 2.07029 R19 2.07044 -0.00000 -0.00000 0.00000 0.00000 2.07044 R20 2.07723 0.00000 -0.00000 0.00000 -0.00000 2.07723 A1 2.00424 -0.00001 -0.00001 -0.00002 -0.00003 2.00422 A2 1.91720 0.00000 -0.00002 -0.00004 -0.00006 1.91714 A3 1.92492 -0.00000 -0.00001 -0.00005 -0.00005 1.92487 A4 2.15055 -0.00262 0.00002 -0.00001 0.00002 2.15057 A5 2.04581 0.00133 -0.00002 0.00001 -0.00001 2.04580 A6 2.08600 0.00130 -0.00001 -0.00000 -0.00001 2.08599 A7 2.15138 -0.00479 0.00003 0.00001 0.00005 2.15142 A8 2.08656 0.00238 -0.00001 0.00000 -0.00001 2.08655 A9 2.04505 0.00241 -0.00002 -0.00001 -0.00003 2.04502 A10 2.15624 -0.00483 0.00002 -0.00002 0.00000 2.15624 A11 2.04524 0.00239 -0.00001 0.00003 0.00002 2.04526 A12 2.08026 0.00245 -0.00002 -0.00001 -0.00003 2.08023 A13 2.16581 -0.00273 0.00005 0.00002 0.00006 2.16587 A14 2.07802 0.00136 -0.00001 0.00000 -0.00001 2.07801 A15 2.03500 0.00139 -0.00003 -0.00002 -0.00005 2.03495 A16 1.96249 -0.00000 0.00001 -0.00004 -0.00003 1.96247 A17 1.94346 0.00000 -0.00003 -0.00001 -0.00004 1.94342 A18 1.93101 -0.00000 -0.00002 -0.00005 -0.00006 1.93095 A19 1.95007 0.00000 0.00000 0.00001 0.00001 1.95008 A20 1.92855 -0.00000 -0.00001 -0.00001 -0.00002 1.92854 A21 1.93742 -0.00000 0.00002 -0.00002 0.00001 1.93742 A22 1.87728 0.00000 -0.00000 0.00002 0.00001 1.87729 A23 1.89357 -0.00000 -0.00001 -0.00000 -0.00001 1.89356 A24 1.87422 0.00000 -0.00001 0.00000 -0.00000 1.87421 A25 1.94761 0.00000 0.00000 0.00001 0.00001 1.94762 A26 1.94950 -0.00000 0.00000 -0.00000 0.00000 1.94950 A27 1.92785 0.00000 -0.00000 -0.00001 -0.00001 1.92784 A28 1.88732 -0.00000 -0.00000 -0.00001 -0.00001 1.88731 A29 1.87581 -0.00000 -0.00000 0.00000 -0.00000 1.87581 A30 1.87250 -0.00000 0.00000 0.00001 0.00001 1.87251 D1 2.63543 -0.00018 -0.00015 0.00012 -0.00003 2.63540 D2 -0.54996 0.00020 -0.00013 0.00015 0.00002 -0.54994 D3 -1.46646 -0.00019 -0.00018 0.00002 -0.00017 -1.46663 D4 1.63134 0.00019 -0.00016 0.00004 -0.00012 1.63122 D5 3.12546 -0.00000 -0.00014 -0.00004 -0.00018 3.12528 D6 -1.04273 -0.00000 -0.00014 -0.00004 -0.00018 -1.04291 D7 1.03990 -0.00000 -0.00014 -0.00004 -0.00017 1.03972 D8 0.94821 0.00000 -0.00010 0.00007 -0.00003 0.94817 D9 3.06320 0.00000 -0.00010 0.00006 -0.00004 3.06317 D10 -1.13735 0.00000 -0.00010 0.00007 -0.00003 -1.13739 D11 -0.08051 0.00046 -0.00012 -0.00006 -0.00018 -0.08069 D12 3.08281 0.00075 -0.00001 -0.00000 -0.00002 3.08279 D13 3.10584 0.00007 -0.00014 -0.00009 -0.00023 3.10561 D14 -0.01402 0.00036 -0.00003 -0.00003 -0.00007 -0.01409 D15 -0.22633 0.00097 0.00021 0.00006 0.00027 -0.22606 D16 2.97365 0.00070 0.00030 0.00004 0.00034 2.97399 D17 2.89401 0.00068 0.00011 0.00001 0.00012 2.89413 D18 -0.18919 0.00041 0.00019 -0.00001 0.00019 -0.18901 D19 -0.00624 0.00036 0.00018 -0.00001 0.00017 -0.00607 D20 -3.04410 0.00007 0.00012 -0.00001 0.00011 -3.04399 D21 3.07585 0.00063 0.00009 0.00001 0.00010 3.07595 D22 0.03800 0.00034 0.00003 0.00001 0.00004 0.03804 D23 -1.78879 -0.00015 -0.00055 -0.00005 -0.00060 -1.78940 D24 2.31595 -0.00014 -0.00052 0.00005 -0.00047 2.31549 D25 1.25140 0.00014 -0.00050 -0.00004 -0.00054 1.25086 D26 -0.92704 0.00015 -0.00046 0.00006 -0.00040 -0.92744 D27 -3.09120 0.00000 0.00002 0.00018 0.00020 -3.09099 D28 -1.00170 0.00000 0.00002 0.00020 0.00022 -1.00149 D29 1.07573 0.00000 0.00002 0.00019 0.00021 1.07594 D30 -0.90594 -0.00000 -0.00002 0.00010 0.00008 -0.90586 D31 1.18355 -0.00000 -0.00002 0.00012 0.00010 1.18365 D32 -3.02220 -0.00000 -0.00002 0.00011 0.00009 -3.02212 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-9.589247D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4957 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.903 -DE/DX = -0.0606 ! ! R3 R(1,16) 1.5209 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3436 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4645 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3441 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0884 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4997 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0916 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5257 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0946 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0991 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.8347 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.8472 -DE/DX = 0.0 ! ! A3 A(16,1,20) 110.2897 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2176 -DE/DX = -0.0026 ! ! A5 A(1,2,15) 117.2162 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 119.5192 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 123.2649 -DE/DX = -0.0048 ! ! A8 A(2,3,14) 119.5512 -DE/DX = 0.0024 ! ! A9 A(4,3,14) 117.1728 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 123.5434 -DE/DX = -0.0048 ! ! A11 A(3,4,13) 117.1837 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 119.1899 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 124.0915 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 119.0619 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.5969 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 112.4426 -DE/DX = 0.0 ! ! A17 A(5,6,11) 111.3518 -DE/DX = 0.0 ! ! A18 A(7,6,11) 110.6388 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7307 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.498 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.0057 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5602 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4936 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.3847 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.5897 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6981 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4579 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1353 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4762 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.2864 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 150.9989 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -31.5105 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -84.0218 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 93.4689 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 179.0755 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.7441 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.5817 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 54.3282 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 175.5086 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -65.1656 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -4.6131 -DE/DX = 0.0005 ! ! D12 D(1,2,3,14) 176.6321 -DE/DX = 0.0008 ! ! D13 D(15,2,3,4) 177.9514 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -0.8035 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) -12.968 -DE/DX = 0.001 ! ! D16 D(2,3,4,13) 170.3776 -DE/DX = 0.0007 ! ! D17 D(14,3,4,5) 165.8145 -DE/DX = 0.0007 ! ! D18 D(14,3,4,13) -10.84 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) -0.3577 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -174.4138 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 176.2333 -DE/DX = 0.0006 ! ! D22 D(13,4,5,12) 2.1772 -DE/DX = 0.0003 ! ! D23 D(4,5,6,7) -102.4904 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 132.6944 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 71.6998 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -53.1154 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) -177.1125 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -57.3935 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 61.6347 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -51.9066 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 67.8124 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -173.1595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02477822 RMS(Int)= 0.00169087 Iteration 2 RMS(Cart)= 0.00008749 RMS(Int)= 0.00168997 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00168997 Iteration 1 RMS(Cart)= 0.00064775 RMS(Int)= 0.00004422 Iteration 2 RMS(Cart)= 0.00001695 RMS(Int)= 0.00004478 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155605 0.110108 0.043750 2 6 0 -0.037435 0.207367 1.531130 3 6 0 1.135233 0.154721 2.186419 4 6 0 2.421499 -0.101834 1.532213 5 6 0 2.546599 -0.556122 0.272574 6 6 0 1.392692 -0.869984 -0.631827 7 6 0 1.126690 -2.368556 -0.737892 8 1 0 0.315232 -2.587685 -1.440116 9 1 0 2.023906 -2.894467 -1.093351 10 1 0 0.864886 -2.791030 0.238481 11 1 0 1.534210 -0.432067 -1.625005 12 1 0 3.540776 -0.806340 -0.102423 13 1 0 3.317796 0.038254 2.133546 14 1 0 1.149062 0.288639 3.266345 15 1 0 -0.958646 0.369769 2.093469 16 6 0 -1.461982 -0.487632 -0.455494 17 1 0 -1.498843 -0.518654 -1.549987 18 1 0 -1.610937 -1.506169 -0.080262 19 1 0 -2.315551 0.114593 -0.113390 20 1 0 0.008923 1.097184 -0.408624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495233 0.000000 3 C 2.501856 1.344368 0.000000 4 C 2.983606 2.478298 1.465703 0.000000 5 C 2.792513 2.973904 2.481945 1.344885 0.000000 6 C 1.953000 2.807906 3.009787 2.516261 1.499317 7 C 2.898106 3.624780 3.862459 3.459470 2.514379 8 H 3.114744 4.094508 4.620059 4.410279 3.469806 9 H 3.882105 4.556139 4.565543 3.853630 2.758046 10 H 3.081545 3.387552 3.541892 3.365793 2.797166 11 H 2.436016 3.583313 3.876913 3.296113 2.154327 12 H 3.811100 4.061982 3.456743 2.102652 1.091614 13 H 4.054248 3.413075 2.186308 1.088381 2.100296 14 H 3.481256 2.103652 1.088286 2.186042 3.410189 15 H 2.216674 1.091434 2.106945 3.458728 4.057052 16 C 1.520907 2.541463 3.760033 4.379640 4.074738 17 H 2.177069 3.486560 4.620879 5.004276 4.437199 18 H 2.178468 2.829965 3.929103 4.564294 4.279274 19 H 2.165659 2.811204 4.147125 5.019412 4.923345 20 H 1.098195 2.134612 2.981788 3.320394 3.104392 6 7 8 9 10 6 C 0.000000 7 C 1.525689 0.000000 8 H 2.182830 1.095263 0.000000 9 H 2.170246 1.099059 1.770291 0.000000 10 H 2.174036 1.095595 1.777964 1.768560 0.000000 11 H 1.094623 2.168647 2.483300 2.566295 3.079817 12 H 2.213275 2.944852 3.920045 2.764617 3.348970 13 H 3.489729 4.340372 5.355558 4.548391 4.196771 14 H 4.074004 4.805736 5.578466 5.468497 4.328172 15 H 3.806970 4.456866 4.780745 5.450383 4.093519 16 C 2.885559 3.212296 2.922018 4.283822 3.346872 17 H 3.054084 3.312863 2.753875 4.273496 3.734906 18 H 3.119414 2.944621 2.594033 4.020672 2.807519 19 H 3.871594 4.290112 3.997940 5.370815 4.322226 20 H 2.415448 3.656389 3.838758 4.523526 4.033562 11 12 13 14 15 11 H 0.000000 12 H 2.546496 0.000000 13 H 4.186774 2.400544 0.000000 14 H 4.959139 4.274094 2.459540 0.000000 15 H 4.548002 5.142954 4.289460 2.413432 0.000000 16 C 3.216833 5.025319 5.461315 4.612183 2.736000 17 H 3.035217 5.251283 6.089218 5.555193 3.788915 18 H 3.664952 5.199077 5.619484 4.694540 2.944441 19 H 4.171868 5.928306 6.065406 4.843185 2.603177 20 H 2.478849 4.023823 4.304951 3.931801 2.779531 16 17 18 19 20 16 C 0.000000 17 H 1.095553 0.000000 18 H 1.095629 1.774216 0.000000 19 H 1.099223 1.769696 1.767611 0.000000 20 H 2.162730 2.487368 3.083702 2.540832 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): 2.5315031 2.0645949 1.3037746 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 358.3445825131 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-13362/557159/Gau-28195.chk" B after Tr= -0.001255 -0.000825 -0.002479 Rot= 1.000000 0.000011 -0.000075 -0.000067 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) = -312.011407740 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.048968216 -0.030058940 -0.021144913 2 6 0.001401437 -0.000392510 -0.000760449 3 6 0.000172762 -0.000071035 -0.000573898 4 6 -0.000535494 0.000037841 -0.000344215 5 6 -0.001348810 0.000452325 0.000859053 6 6 -0.048848804 0.030159128 0.022019496 7 6 -0.000939428 0.000863568 0.000340528 8 1 -0.000199682 0.000068129 -0.000057473 9 1 0.000190533 -0.000048585 -0.000084189 10 1 0.000057239 -0.000000945 -0.000053034 11 1 -0.001500252 0.001100471 0.000520098 12 1 0.000151324 -0.000190186 -0.000005744 13 1 0.000003717 0.000033297 0.000083610 14 1 0.000065071 -0.000013749 0.000056850 15 1 -0.000134611 -0.000091252 0.000079743 16 6 0.001692190 -0.001207510 -0.000700483 17 1 -0.000022514 -0.000007177 0.000049135 18 1 -0.000001525 -0.000175738 -0.000022368 19 1 0.000059874 0.000172069 0.000186095 20 1 0.000768760 -0.000629199 -0.000447840 ------------------------------------------------------------------- Cartesian Forces: Max 0.048968216 RMS 0.011215454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064379333 RMS 0.007226433 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 --- 0.00350 0.00482 0.00517 0.00903 0.01822 Eigenvalues --- 0.01984 0.02092 0.02516 0.02793 0.04891 Eigenvalues --- 0.05937 0.06865 0.06877 0.07021 0.07113 Eigenvalues --- 0.10539 0.11822 0.12495 0.14435 0.15221 Eigenvalues --- 0.15930 0.15995 0.16014 0.16035 0.16165 Eigenvalues --- 0.16305 0.16372 0.16695 0.21471 0.22111 Eigenvalues --- 0.23651 0.28369 0.29074 0.30157 0.31345 Eigenvalues --- 0.32605 0.33451 0.33851 0.33972 0.34102 Eigenvalues --- 0.34136 0.34275 0.34483 0.34770 0.34911 Eigenvalues --- 0.35030 0.35068 0.35523 0.37252 0.51307 Eigenvalues --- 0.55959 0.85986 1.446891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.67949443D-04 EMin= 3.49777819D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03125135 RMS(Int)= 0.00025451 Iteration 2 RMS(Cart)= 0.00041904 RMS(Int)= 0.00002571 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002571 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82558 -0.00025 0.00000 -0.00458 -0.00457 2.82101 R2 3.69064 -0.06438 0.00000 0.00000 0.00000 3.69064 R3 2.87410 -0.00085 0.00000 -0.00316 -0.00316 2.87094 R4 2.07529 -0.00027 0.00000 -0.00169 -0.00169 2.07360 R5 2.54049 -0.00124 0.00000 -0.00093 -0.00094 2.53955 R6 2.06251 0.00014 0.00000 0.00074 0.00074 2.06325 R7 2.76978 -0.00218 0.00000 -0.00335 -0.00337 2.76641 R8 2.05656 0.00006 0.00000 0.00022 0.00022 2.05679 R9 2.54147 -0.00135 0.00000 -0.00098 -0.00099 2.54048 R10 2.05674 0.00005 0.00000 0.00007 0.00007 2.05681 R11 2.83330 -0.00006 0.00000 -0.00430 -0.00430 2.82900 R12 2.06285 0.00018 0.00000 0.00109 0.00109 2.06394 R13 2.88313 -0.00072 0.00000 -0.00429 -0.00429 2.87884 R14 2.06854 -0.00023 0.00000 -0.00064 -0.00064 2.06790 R15 2.06975 0.00017 0.00000 -0.00013 -0.00013 2.06962 R16 2.07692 0.00021 0.00000 0.00095 0.00095 2.07787 R17 2.07037 -0.00006 0.00000 -0.00002 -0.00002 2.07036 R18 2.07029 -0.00005 0.00000 -0.00022 -0.00022 2.07008 R19 2.07044 0.00016 0.00000 0.00005 0.00005 2.07049 R20 2.07723 0.00011 0.00000 0.00079 0.00079 2.07802 A1 2.00422 0.00182 0.00000 0.00497 0.00491 2.00913 A2 1.91714 -0.00034 0.00000 0.00766 0.00757 1.92470 A3 1.92487 0.00036 0.00000 0.00680 0.00672 1.93158 A4 2.15467 -0.00292 0.00000 0.00227 0.00223 2.15691 A5 2.04373 0.00144 0.00000 -0.00060 -0.00060 2.04313 A6 2.08395 0.00149 0.00000 -0.00139 -0.00138 2.08257 A7 2.15890 -0.00511 0.00000 0.00099 0.00093 2.15983 A8 2.08283 0.00262 0.00000 -0.00017 -0.00016 2.08267 A9 2.04126 0.00248 0.00000 -0.00099 -0.00098 2.04028 A10 2.16374 -0.00521 0.00000 0.00027 0.00021 2.16395 A11 2.04155 0.00253 0.00000 -0.00006 -0.00005 2.04151 A12 2.07642 0.00269 0.00000 -0.00062 -0.00060 2.07582 A13 2.17014 -0.00309 0.00000 0.00389 0.00386 2.17400 A14 2.07590 0.00157 0.00000 -0.00191 -0.00189 2.07400 A15 2.03278 0.00152 0.00000 -0.00180 -0.00179 2.03099 A16 1.96247 0.00176 0.00000 0.00837 0.00831 1.97077 A17 1.94342 -0.00003 0.00000 0.00436 0.00427 1.94769 A18 1.93095 0.00008 0.00000 0.00557 0.00550 1.93644 A19 1.95008 -0.00013 0.00000 -0.00001 -0.00001 1.95008 A20 1.92854 -0.00005 0.00000 0.00025 0.00025 1.92879 A21 1.93742 0.00006 0.00000 0.00086 0.00086 1.93828 A22 1.87729 0.00010 0.00000 -0.00009 -0.00009 1.87721 A23 1.89356 0.00003 0.00000 -0.00014 -0.00014 1.89342 A24 1.87421 0.00001 0.00000 -0.00095 -0.00095 1.87326 A25 1.94762 0.00009 0.00000 0.00043 0.00043 1.94805 A26 1.94950 0.00008 0.00000 -0.00011 -0.00011 1.94939 A27 1.92784 -0.00035 0.00000 0.00015 0.00015 1.92799 A28 1.88731 -0.00005 0.00000 0.00020 0.00020 1.88751 A29 1.87581 0.00012 0.00000 -0.00030 -0.00030 1.87552 A30 1.87251 0.00012 0.00000 -0.00041 -0.00041 1.87210 D1 2.63569 -0.00167 0.00000 -0.02550 -0.02552 2.61017 D2 -0.55023 -0.00127 0.00000 -0.01822 -0.01823 -0.56846 D3 -1.46634 -0.00007 0.00000 -0.00632 -0.00630 -1.47264 D4 1.63093 0.00034 0.00000 0.00096 0.00098 1.63191 D5 3.12528 0.00055 0.00000 0.00138 0.00140 3.12668 D6 -1.04291 0.00061 0.00000 0.00187 0.00188 -1.04103 D7 1.03972 0.00058 0.00000 0.00138 0.00139 1.04111 D8 0.94817 -0.00070 0.00000 -0.01832 -0.01833 0.92984 D9 3.06317 -0.00064 0.00000 -0.01783 -0.01785 3.04532 D10 -1.13739 -0.00067 0.00000 -0.01833 -0.01834 -1.15573 D11 -0.08137 -0.00039 0.00000 -0.00734 -0.00734 -0.08871 D12 3.08167 0.00015 0.00000 0.00251 0.00252 3.08419 D13 3.10551 -0.00080 0.00000 -0.01480 -0.01480 3.09071 D14 -0.01463 -0.00026 0.00000 -0.00495 -0.00495 -0.01958 D15 -0.22751 0.00048 0.00000 0.00953 0.00954 -0.21798 D16 2.97295 0.00039 0.00000 0.01787 0.01787 2.99082 D17 2.89310 -0.00004 0.00000 -0.00010 -0.00009 2.89301 D18 -0.18962 -0.00013 0.00000 0.00824 0.00825 -0.18137 D19 -0.00660 0.00010 0.00000 0.01346 0.01346 0.00686 D20 -3.04409 -0.00012 0.00000 0.01141 0.01141 -3.03268 D21 3.07502 0.00018 0.00000 0.00498 0.00499 3.08000 D22 0.03753 -0.00005 0.00000 0.00293 0.00293 0.04047 D23 -1.78918 0.00018 0.00000 -0.03658 -0.03657 -1.82575 D24 2.31570 -0.00125 0.00000 -0.05373 -0.05374 2.26196 D25 1.25064 0.00041 0.00000 -0.03460 -0.03458 1.21606 D26 -0.92766 -0.00101 0.00000 -0.05174 -0.05175 -0.97941 D27 -3.09099 -0.00073 0.00000 -0.00725 -0.00727 -3.09826 D28 -1.00149 -0.00072 0.00000 -0.00719 -0.00721 -1.00870 D29 1.07594 -0.00071 0.00000 -0.00767 -0.00769 1.06825 D30 -0.90586 0.00061 0.00000 0.00909 0.00911 -0.89675 D31 1.18365 0.00062 0.00000 0.00915 0.00916 1.19281 D32 -3.02212 0.00063 0.00000 0.00867 0.00869 -3.01343 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.085264 0.001800 NO RMS Displacement 0.031217 0.001200 NO Predicted change in Energy=-1.366453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154942 0.114356 0.047977 2 6 0 -0.034061 0.232176 1.531215 3 6 0 1.137364 0.181729 2.187880 4 6 0 2.420313 -0.100869 1.541933 5 6 0 2.543061 -0.572841 0.289141 6 6 0 1.393744 -0.867834 -0.623650 7 6 0 1.114528 -2.358938 -0.763105 8 1 0 0.299468 -2.554678 -1.467959 9 1 0 2.006421 -2.884984 -1.133019 10 1 0 0.851684 -2.802280 0.203679 11 1 0 1.528428 -0.401583 -1.604431 12 1 0 3.534745 -0.851459 -0.073923 13 1 0 3.316176 0.026680 2.146757 14 1 0 1.150842 0.329088 3.266179 15 1 0 -0.954930 0.401795 2.092740 16 6 0 -1.447693 -0.512561 -0.445836 17 1 0 -1.482414 -0.557131 -1.539817 18 1 0 -1.578568 -1.529106 -0.058577 19 1 0 -2.313323 0.077769 -0.112053 20 1 0 0.007662 1.090767 -0.425575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492812 0.000000 3 C 2.500755 1.343872 0.000000 4 C 2.984990 2.476891 1.463922 0.000000 5 C 2.794569 2.971928 2.480034 1.344363 0.000000 6 C 1.953000 2.809287 3.011978 2.516313 1.497043 7 C 2.895961 3.646509 3.894075 3.480970 2.517552 8 H 3.102949 4.107656 4.642752 4.424773 3.471136 9 H 3.881016 4.580218 4.603081 3.883036 2.767043 10 H 3.089386 3.428530 3.594854 3.398403 2.799725 11 H 2.414617 3.560238 3.856787 3.284128 2.155093 12 H 3.815947 4.060433 3.454080 2.101508 1.092191 13 H 4.057243 3.412508 2.184709 1.088416 2.099492 14 H 3.479656 2.103209 1.088404 2.183905 3.408005 15 H 2.214420 1.091825 2.105986 3.456636 4.054482 16 C 1.519238 2.541991 3.755132 4.368317 4.058318 17 H 2.175814 3.485967 4.615720 4.993659 4.421513 18 H 2.176932 2.831087 3.917884 4.537901 4.245371 19 H 2.164615 2.814109 4.148222 5.017460 4.916169 20 H 1.097301 2.137276 2.988767 3.333463 3.115552 6 7 8 9 10 6 C 0.000000 7 C 1.523417 0.000000 8 H 2.180766 1.095197 0.000000 9 H 2.168807 1.099561 1.770587 0.000000 10 H 2.172645 1.095587 1.777814 1.768338 0.000000 11 H 1.094285 2.170341 2.482898 2.572545 3.080680 12 H 2.210510 2.933413 3.912967 2.755482 3.328901 13 H 3.488703 4.359555 5.369367 4.577136 4.225196 14 H 4.077057 4.843751 5.608297 5.514999 4.390201 15 H 3.808806 4.478856 4.795083 5.475220 4.135034 16 C 2.869077 3.174073 2.875334 4.246354 3.309353 17 H 3.034498 3.254826 2.677771 4.213829 3.678108 18 H 3.096971 2.904780 2.562259 3.980575 2.756062 19 H 3.859825 4.255769 3.949042 5.336710 4.290879 20 H 2.407608 3.638618 3.802760 4.505787 4.032884 11 12 13 14 15 11 H 0.000000 12 H 2.563231 0.000000 13 H 4.177422 2.397982 0.000000 14 H 4.939563 4.270007 2.456262 0.000000 15 H 4.525655 5.140259 4.287887 2.411747 0.000000 16 C 3.195615 5.007780 5.450391 4.608667 2.742850 17 H 3.015549 5.235204 6.079319 5.551307 3.793843 18 H 3.648890 5.158044 5.589498 4.685783 2.957274 19 H 4.149219 5.921556 6.065978 4.845210 2.609854 20 H 2.435064 4.041809 4.323822 3.939043 2.782656 16 17 18 19 20 16 C 0.000000 17 H 1.095439 0.000000 18 H 1.095656 1.774275 0.000000 19 H 1.099643 1.769750 1.767702 0.000000 20 H 2.165440 2.485443 3.084566 2.551751 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): 2.5349835 2.0742641 1.3007927 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 358.5775879980 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001439 0.004043 0.002124 Rot= 1.000000 0.000667 0.000123 0.000253 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) = -312.011558621 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.049894729 -0.031649154 -0.021606838 2 6 0.000048689 -0.000093969 -0.000059527 3 6 0.000056683 0.000029388 0.000125390 4 6 -0.000032747 0.000012266 -0.000081404 5 6 0.000065995 -0.000093078 0.000051187 6 6 -0.049908717 0.031830927 0.021533642 7 6 -0.000093921 -0.000010991 0.000096838 8 1 -0.000028440 0.000014013 -0.000019099 9 1 -0.000020076 0.000003297 -0.000020006 10 1 0.000003070 -0.000013218 -0.000009350 11 1 -0.000157524 0.000125942 0.000083657 12 1 -0.000012142 -0.000024727 0.000043633 13 1 0.000003340 0.000038178 0.000029460 14 1 -0.000013496 0.000024787 -0.000015414 15 1 -0.000011139 0.000021676 0.000008049 16 6 0.000053639 -0.000112525 -0.000073344 17 1 -0.000010051 0.000016089 0.000004865 18 1 0.000017825 -0.000031791 -0.000004791 19 1 0.000003662 -0.000013883 0.000005492 20 1 0.000140619 -0.000073228 -0.000092438 ------------------------------------------------------------------- Cartesian Forces: Max 0.049908717 RMS 0.011493465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061715528 RMS 0.006905978 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= -1.51D-04 DEPred=-1.37D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.9401D-01 3.2891D-01 Trust test= 1.10D+00 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00476 0.00507 0.00898 0.01819 Eigenvalues --- 0.01984 0.02092 0.02518 0.02800 0.04871 Eigenvalues --- 0.05549 0.06862 0.06873 0.07019 0.07103 Eigenvalues --- 0.10602 0.11910 0.12497 0.14460 0.15233 Eigenvalues --- 0.15931 0.15996 0.16014 0.16030 0.16164 Eigenvalues --- 0.16320 0.16375 0.16700 0.21465 0.22110 Eigenvalues --- 0.23633 0.28384 0.29114 0.30136 0.31405 Eigenvalues --- 0.32512 0.33460 0.33850 0.33969 0.34102 Eigenvalues --- 0.34139 0.34274 0.34485 0.34771 0.34886 Eigenvalues --- 0.35033 0.35064 0.35415 0.37211 0.51311 Eigenvalues --- 0.56046 0.86427 1.447151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.61771718D-06 EMin= 3.47127002D-03 Quartic linear search produced a step of 0.13570. Iteration 1 RMS(Cart)= 0.00882560 RMS(Int)= 0.00001954 Iteration 2 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Iteration 1 RMS(Cart)= 0.00000126 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 2.82101 0.00051 -0.00062 0.00019 -0.00042 2.82058 R2 3.69064 -0.06172 0.00000 0.00000 -0.00000 3.69064 R3 2.87094 0.00002 -0.00043 0.00049 0.00006 2.87100 R4 2.07360 -0.00000 -0.00023 0.00006 -0.00017 2.07343 R5 2.53955 -0.00079 -0.00013 0.00020 0.00007 2.53962 R6 2.06325 0.00002 0.00010 0.00000 0.00010 2.06335 R7 2.76641 -0.00147 -0.00046 0.00019 -0.00027 2.76614 R8 2.05679 -0.00001 0.00003 -0.00005 -0.00002 2.05677 R9 2.54048 -0.00089 -0.00013 0.00020 0.00006 2.54054 R10 2.05681 0.00002 0.00001 0.00006 0.00007 2.05688 R11 2.82900 0.00052 -0.00058 0.00036 -0.00022 2.82878 R12 2.06394 -0.00002 0.00015 -0.00011 0.00004 2.06398 R13 2.87884 0.00003 -0.00058 0.00054 -0.00004 2.87880 R14 2.06790 -0.00004 -0.00009 -0.00004 -0.00013 2.06777 R15 2.06962 0.00003 -0.00002 0.00001 -0.00001 2.06962 R16 2.07787 -0.00001 0.00013 -0.00009 0.00004 2.07791 R17 2.07036 -0.00000 -0.00000 -0.00000 -0.00001 2.07035 R18 2.07008 -0.00000 -0.00003 -0.00000 -0.00003 2.07005 R19 2.07049 0.00002 0.00001 0.00001 0.00002 2.07051 R20 2.07802 -0.00001 0.00011 -0.00010 0.00001 2.07803 A1 2.00913 0.00014 0.00067 -0.00020 0.00045 2.00958 A2 1.92470 -0.00001 0.00103 -0.00043 0.00059 1.92529 A3 1.93158 0.00005 0.00091 -0.00033 0.00057 1.93216 A4 2.15691 -0.00260 0.00030 0.00038 0.00067 2.15758 A5 2.04313 0.00132 -0.00008 -0.00030 -0.00038 2.04275 A6 2.08257 0.00130 -0.00019 -0.00012 -0.00030 2.08226 A7 2.15983 -0.00483 0.00013 0.00010 0.00021 2.16004 A8 2.08267 0.00237 -0.00002 -0.00023 -0.00025 2.08242 A9 2.04028 0.00244 -0.00013 0.00012 -0.00001 2.04028 A10 2.16395 -0.00483 0.00003 0.00049 0.00051 2.16445 A11 2.04151 0.00234 -0.00001 -0.00043 -0.00044 2.04107 A12 2.07582 0.00250 -0.00008 -0.00008 -0.00016 2.07566 A13 2.17400 -0.00291 0.00052 0.00033 0.00084 2.17484 A14 2.07400 0.00142 -0.00026 -0.00012 -0.00037 2.07364 A15 2.03099 0.00151 -0.00024 -0.00011 -0.00035 2.03064 A16 1.97077 0.00024 0.00113 -0.00027 0.00085 1.97162 A17 1.94769 -0.00003 0.00058 -0.00033 0.00024 1.94793 A18 1.93644 0.00002 0.00075 -0.00022 0.00052 1.93696 A19 1.95008 -0.00004 -0.00000 -0.00022 -0.00022 1.94985 A20 1.92879 0.00001 0.00003 0.00010 0.00014 1.92893 A21 1.93828 0.00003 0.00012 0.00026 0.00038 1.93866 A22 1.87721 -0.00000 -0.00001 -0.00019 -0.00020 1.87700 A23 1.89342 0.00000 -0.00002 -0.00007 -0.00009 1.89333 A24 1.87326 -0.00000 -0.00013 0.00012 -0.00001 1.87325 A25 1.94805 0.00000 0.00006 0.00000 0.00006 1.94811 A26 1.94939 -0.00002 -0.00002 -0.00012 -0.00014 1.94925 A27 1.92799 0.00001 0.00002 0.00011 0.00013 1.92813 A28 1.88751 0.00000 0.00003 0.00002 0.00005 1.88756 A29 1.87552 -0.00001 -0.00004 -0.00008 -0.00012 1.87539 A30 1.87210 0.00001 -0.00006 0.00007 0.00001 1.87211 D1 2.61017 -0.00033 -0.00346 -0.00101 -0.00448 2.60569 D2 -0.56846 0.00008 -0.00247 -0.00240 -0.00488 -0.57334 D3 -1.47264 -0.00016 -0.00085 -0.00198 -0.00283 -1.47547 D4 1.63191 0.00026 0.00013 -0.00337 -0.00323 1.62868 D5 3.12668 0.00006 0.00019 -0.00429 -0.00410 3.12258 D6 -1.04103 0.00005 0.00026 -0.00435 -0.00409 -1.04512 D7 1.04111 0.00006 0.00019 -0.00426 -0.00407 1.03704 D8 0.92984 -0.00009 -0.00249 -0.00327 -0.00576 0.92409 D9 3.04532 -0.00010 -0.00242 -0.00332 -0.00575 3.03957 D10 -1.15573 -0.00009 -0.00249 -0.00324 -0.00573 -1.16146 D11 -0.08871 0.00046 -0.00100 -0.00172 -0.00272 -0.09143 D12 3.08419 0.00080 0.00034 -0.00128 -0.00094 3.08325 D13 3.09071 0.00004 -0.00201 -0.00030 -0.00231 3.08840 D14 -0.01958 0.00037 -0.00067 0.00014 -0.00053 -0.02010 D15 -0.21798 0.00106 0.00129 0.00291 0.00420 -0.21377 D16 2.99082 0.00078 0.00243 0.00336 0.00578 2.99661 D17 2.89301 0.00073 -0.00001 0.00247 0.00246 2.89547 D18 -0.18137 0.00045 0.00112 0.00292 0.00404 -0.17733 D19 0.00686 0.00048 0.00183 0.00230 0.00413 0.01098 D20 -3.03268 0.00012 0.00155 0.00114 0.00269 -3.02999 D21 3.08000 0.00074 0.00068 0.00183 0.00251 3.08251 D22 0.04047 0.00038 0.00040 0.00067 0.00107 0.04153 D23 -1.82575 -0.00010 -0.00496 -0.00660 -0.01156 -1.83731 D24 2.26196 -0.00030 -0.00729 -0.00583 -0.01313 2.24884 D25 1.21606 0.00025 -0.00469 -0.00547 -0.01016 1.20590 D26 -0.97941 0.00006 -0.00702 -0.00470 -0.01172 -0.99113 D27 -3.09826 -0.00009 -0.00099 -0.00028 -0.00127 -3.09953 D28 -1.00870 -0.00011 -0.00098 -0.00060 -0.00158 -1.01028 D29 1.06825 -0.00008 -0.00104 -0.00022 -0.00127 1.06698 D30 -0.89675 0.00008 0.00124 -0.00111 0.00013 -0.89662 D31 1.19281 0.00006 0.00124 -0.00143 -0.00018 1.19263 D32 -3.01343 0.00008 0.00118 -0.00105 0.00013 -3.01329 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.026881 0.001800 NO RMS Displacement 0.008825 0.001200 NO Predicted change in Energy=-3.956047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155065 0.113910 0.048583 2 6 0 -0.033460 0.238784 1.530958 3 6 0 1.137716 0.189715 2.188243 4 6 0 2.419970 -0.101325 1.544995 5 6 0 2.542681 -0.578501 0.294138 6 6 0 1.394693 -0.867210 -0.622135 7 6 0 1.113170 -2.356939 -0.771087 8 1 0 0.298123 -2.546705 -1.477583 9 1 0 2.004246 -2.882169 -1.144173 10 1 0 0.849098 -2.806292 0.192579 11 1 0 1.530550 -0.394527 -1.599594 12 1 0 3.533498 -0.865283 -0.064972 13 1 0 3.315347 0.022870 2.151298 14 1 0 1.150948 0.343313 3.265663 15 1 0 -0.954051 0.413079 2.091612 16 6 0 -1.446237 -0.518774 -0.442091 17 1 0 -1.483035 -0.564467 -1.535942 18 1 0 -1.572013 -1.535508 -0.053611 19 1 0 -2.313713 0.068193 -0.107158 20 1 0 0.006036 1.087932 -0.430166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492587 0.000000 3 C 2.501035 1.343907 0.000000 4 C 2.986030 2.476931 1.463778 0.000000 5 C 2.795990 2.972235 2.480265 1.344395 0.000000 6 C 1.953000 2.810455 3.013529 2.516789 1.496925 7 C 2.895751 3.654032 3.904316 3.487084 2.518144 8 H 3.100554 4.113420 4.650935 4.429232 3.471436 9 H 3.880951 4.587911 4.614364 3.890700 2.768671 10 H 3.091384 3.441316 3.611376 3.407861 2.800284 11 H 2.411699 3.556342 3.852709 3.281078 2.155105 12 H 3.818011 4.060683 3.453950 2.101326 1.092210 13 H 4.058751 3.412616 2.184326 1.088452 2.099453 14 H 3.479640 2.103081 1.088393 2.183762 3.408316 15 H 2.214012 1.091879 2.105878 3.456504 4.054784 16 C 1.519268 2.542195 3.754654 4.366958 4.056731 17 H 2.175872 3.486022 4.615916 4.994008 4.422191 18 H 2.176870 2.833040 3.917262 4.533028 4.238808 19 H 2.164743 2.812842 4.146806 5.016583 4.915671 20 H 1.097211 2.137433 2.990579 3.338064 3.120285 6 7 8 9 10 6 C 0.000000 7 C 1.523396 0.000000 8 H 2.180587 1.095194 0.000000 9 H 2.168903 1.099581 1.770467 0.000000 10 H 2.172895 1.095584 1.777752 1.768342 0.000000 11 H 1.094217 2.170643 2.483069 2.572967 3.081050 12 H 2.210185 2.929440 3.910281 2.751565 3.322627 13 H 3.488995 4.365021 5.373559 4.584580 4.233571 14 H 4.079185 4.856762 5.619422 5.529784 4.410778 15 H 3.810533 4.487922 4.802855 5.484569 4.149942 16 C 2.867875 3.168225 2.868369 4.240801 3.302136 17 H 3.034471 3.246265 2.665558 4.205515 3.667752 18 H 3.093734 2.898228 2.558833 3.973972 2.745410 19 H 3.859075 4.250364 3.941757 5.331493 4.284376 20 H 2.405785 3.634433 3.793809 4.501595 4.032808 11 12 13 14 15 11 H 0.000000 12 H 2.566802 0.000000 13 H 4.174795 2.397553 0.000000 14 H 4.935507 4.269705 2.455426 0.000000 15 H 4.522220 5.140346 4.287609 2.411283 0.000000 16 C 3.196328 5.006000 5.449011 4.608253 2.744129 17 H 3.019044 5.236395 6.079899 5.551336 3.794016 18 H 3.649356 5.149327 5.583588 4.686370 2.963250 19 H 4.149679 5.921405 6.065394 4.843087 2.608106 20 H 2.426806 4.048630 4.330110 3.940106 2.781467 16 17 18 19 20 16 C 0.000000 17 H 1.095423 0.000000 18 H 1.095666 1.774300 0.000000 19 H 1.099649 1.769664 1.767723 0.000000 20 H 2.165812 2.484047 3.084553 2.554494 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): 2.5337460 2.0759723 1.2988056 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 358.5456747504 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000323 0.000582 0.000506 Rot= 1.000000 0.000161 0.000037 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) = -312.011562858 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.049932744 -0.031676360 -0.021605505 2 6 -0.000007788 -0.000000446 -0.000004343 3 6 -0.000007445 0.000027410 0.000040458 4 6 0.000003919 -0.000017228 -0.000040869 5 6 0.000046534 -0.000043303 0.000007100 6 6 -0.049942630 0.031706948 0.021583908 7 6 -0.000003999 -0.000011417 0.000015894 8 1 -0.000003984 -0.000000467 -0.000004205 9 1 -0.000011233 0.000008477 -0.000002766 10 1 0.000002313 0.000002405 -0.000001634 11 1 0.000009118 -0.000000498 0.000005988 12 1 -0.000006876 0.000004897 0.000012365 13 1 -0.000000684 0.000003934 0.000004725 14 1 -0.000001950 0.000003099 -0.000011117 15 1 -0.000001961 0.000002054 -0.000001962 16 6 -0.000026208 -0.000001901 0.000006189 17 1 0.000003154 0.000005011 0.000002232 18 1 0.000001913 -0.000000790 0.000000595 19 1 -0.000000294 -0.000008056 -0.000000731 20 1 0.000015356 -0.000003770 -0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.049942630 RMS 0.011495609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061313187 RMS 0.006860308 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= -4.24D-06 DEPred=-3.96D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.5316D-01 8.9381D-02 Trust test= 1.07D+00 RLast= 2.98D-02 DXMaxT set to 3.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00345 0.00445 0.00497 0.00909 0.01820 Eigenvalues --- 0.01985 0.02090 0.02506 0.02800 0.04878 Eigenvalues --- 0.05725 0.06862 0.06874 0.07018 0.07097 Eigenvalues --- 0.10611 0.11917 0.12500 0.14470 0.15238 Eigenvalues --- 0.15921 0.15996 0.16014 0.16034 0.16165 Eigenvalues --- 0.16312 0.16375 0.16688 0.21437 0.22080 Eigenvalues --- 0.23606 0.28382 0.29151 0.30188 0.31428 Eigenvalues --- 0.32541 0.33454 0.33852 0.33969 0.34103 Eigenvalues --- 0.34139 0.34272 0.34485 0.34771 0.34853 Eigenvalues --- 0.35033 0.35057 0.35425 0.37124 0.51311 Eigenvalues --- 0.56004 0.85252 1.446241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.32051850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27944 -0.27944 Iteration 1 RMS(Cart)= 0.00303623 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82058 0.00052 -0.00012 0.00005 -0.00007 2.82051 R2 3.69064 -0.06131 -0.00000 0.00000 -0.00000 3.69064 R3 2.87100 0.00002 0.00002 0.00009 0.00011 2.87111 R4 2.07343 0.00000 -0.00005 0.00003 -0.00002 2.07341 R5 2.53962 -0.00086 0.00002 -0.00002 0.00000 2.53962 R6 2.06335 0.00000 0.00003 -0.00001 0.00002 2.06337 R7 2.76614 -0.00150 -0.00008 0.00007 -0.00001 2.76613 R8 2.05677 -0.00001 -0.00001 -0.00003 -0.00003 2.05673 R9 2.54054 -0.00094 0.00002 -0.00005 -0.00003 2.54051 R10 2.05688 0.00000 0.00002 -0.00001 0.00001 2.05689 R11 2.82878 0.00049 -0.00006 0.00002 -0.00004 2.82874 R12 2.06398 -0.00001 0.00001 -0.00003 -0.00002 2.06396 R13 2.87880 0.00001 -0.00001 0.00009 0.00008 2.87888 R14 2.06777 -0.00000 -0.00004 0.00003 -0.00001 2.06776 R15 2.06962 0.00001 -0.00000 0.00000 0.00000 2.06962 R16 2.07791 -0.00001 0.00001 -0.00004 -0.00003 2.07788 R17 2.07035 -0.00000 -0.00000 -0.00001 -0.00001 2.07034 R18 2.07005 -0.00000 -0.00001 -0.00000 -0.00001 2.07004 R19 2.07051 -0.00000 0.00001 -0.00001 -0.00001 2.07050 R20 2.07803 -0.00000 0.00000 -0.00003 -0.00002 2.07801 A1 2.00958 -0.00002 0.00013 -0.00026 -0.00013 2.00945 A2 1.92529 0.00001 0.00016 -0.00031 -0.00014 1.92515 A3 1.93216 0.00001 0.00016 -0.00027 -0.00011 1.93205 A4 2.15758 -0.00261 0.00019 0.00013 0.00032 2.15790 A5 2.04275 0.00131 -0.00011 -0.00013 -0.00024 2.04251 A6 2.08226 0.00130 -0.00008 0.00000 -0.00008 2.08218 A7 2.16004 -0.00481 0.00006 0.00006 0.00012 2.16016 A8 2.08242 0.00238 -0.00007 -0.00003 -0.00010 2.08232 A9 2.04028 0.00242 -0.00000 -0.00003 -0.00003 2.04025 A10 2.16445 -0.00482 0.00014 0.00006 0.00021 2.16466 A11 2.04107 0.00237 -0.00012 -0.00003 -0.00015 2.04092 A12 2.07566 0.00246 -0.00004 -0.00002 -0.00007 2.07559 A13 2.17484 -0.00281 0.00024 0.00001 0.00025 2.17509 A14 2.07364 0.00138 -0.00010 0.00003 -0.00007 2.07357 A15 2.03064 0.00144 -0.00010 -0.00004 -0.00014 2.03050 A16 1.97162 0.00003 0.00024 -0.00034 -0.00010 1.97152 A17 1.94793 -0.00002 0.00007 -0.00022 -0.00015 1.94778 A18 1.93696 0.00000 0.00015 -0.00023 -0.00008 1.93688 A19 1.94985 -0.00000 -0.00006 0.00008 0.00002 1.94987 A20 1.92893 -0.00000 0.00004 -0.00006 -0.00002 1.92891 A21 1.93866 -0.00000 0.00011 -0.00006 0.00005 1.93871 A22 1.87700 -0.00000 -0.00006 0.00000 -0.00006 1.87695 A23 1.89333 0.00000 -0.00003 0.00000 -0.00002 1.89331 A24 1.87325 0.00000 -0.00000 0.00003 0.00002 1.87327 A25 1.94811 -0.00001 0.00002 -0.00004 -0.00003 1.94808 A26 1.94925 -0.00000 -0.00004 0.00005 0.00001 1.94927 A27 1.92813 0.00001 0.00004 -0.00007 -0.00003 1.92810 A28 1.88756 0.00000 0.00001 0.00002 0.00004 1.88759 A29 1.87539 -0.00000 -0.00003 0.00003 -0.00000 1.87539 A30 1.87211 -0.00000 0.00000 0.00001 0.00001 1.87212 D1 2.60569 -0.00019 -0.00125 -0.00032 -0.00157 2.60412 D2 -0.57334 0.00020 -0.00136 -0.00027 -0.00163 -0.57497 D3 -1.47547 -0.00019 -0.00079 -0.00115 -0.00194 -1.47741 D4 1.62868 0.00021 -0.00090 -0.00110 -0.00201 1.62668 D5 3.12258 -0.00000 -0.00114 -0.00004 -0.00119 3.12140 D6 -1.04512 -0.00000 -0.00114 -0.00001 -0.00115 -1.04627 D7 1.03704 -0.00000 -0.00114 -0.00001 -0.00115 1.03589 D8 0.92409 -0.00000 -0.00161 0.00081 -0.00079 0.92329 D9 3.03957 -0.00000 -0.00161 0.00085 -0.00076 3.03881 D10 -1.16146 -0.00000 -0.00160 0.00085 -0.00076 -1.16221 D11 -0.09143 0.00047 -0.00076 0.00006 -0.00070 -0.09213 D12 3.08325 0.00077 -0.00026 0.00009 -0.00018 3.08307 D13 3.08840 0.00008 -0.00065 0.00001 -0.00064 3.08777 D14 -0.02010 0.00037 -0.00015 0.00004 -0.00011 -0.02021 D15 -0.21377 0.00097 0.00117 0.00074 0.00191 -0.21186 D16 2.99661 0.00071 0.00162 0.00056 0.00217 2.99878 D17 2.89547 0.00069 0.00069 0.00071 0.00140 2.89687 D18 -0.17733 0.00042 0.00113 0.00053 0.00166 -0.17568 D19 0.01098 0.00038 0.00115 -0.00030 0.00086 0.01184 D20 -3.02999 0.00008 0.00075 -0.00041 0.00034 -3.02965 D21 3.08251 0.00063 0.00070 -0.00011 0.00059 3.08310 D22 0.04153 0.00034 0.00030 -0.00022 0.00008 0.04161 D23 -1.83731 -0.00012 -0.00323 -0.00043 -0.00366 -1.84097 D24 2.24884 -0.00014 -0.00367 0.00033 -0.00334 2.24549 D25 1.20590 0.00017 -0.00284 -0.00032 -0.00315 1.20275 D26 -0.99113 0.00015 -0.00328 0.00044 -0.00284 -0.99397 D27 -3.09953 -0.00000 -0.00036 0.00008 -0.00027 -3.09980 D28 -1.01028 -0.00001 -0.00044 0.00010 -0.00034 -1.01062 D29 1.06698 -0.00000 -0.00035 0.00006 -0.00029 1.06669 D30 -0.89662 0.00000 0.00004 -0.00066 -0.00063 -0.89725 D31 1.19263 -0.00000 -0.00005 -0.00064 -0.00070 1.19193 D32 -3.01329 0.00000 0.00004 -0.00068 -0.00065 -3.01394 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009012 0.001800 NO RMS Displacement 0.003036 0.001200 NO Predicted change in Energy=-2.541319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155194 0.113601 0.048567 2 6 0 -0.033276 0.241137 1.530654 3 6 0 1.137737 0.192269 2.188248 4 6 0 2.419806 -0.101964 1.546093 5 6 0 2.542626 -0.580458 0.295769 6 6 0 1.395149 -0.866797 -0.621854 7 6 0 1.113157 -2.356168 -0.773895 8 1 0 0.298335 -2.544259 -1.481101 9 1 0 2.004179 -2.880931 -1.147726 10 1 0 0.848546 -2.807398 0.188739 11 1 0 1.532186 -0.392419 -1.598320 12 1 0 3.533146 -0.869805 -0.062070 13 1 0 3.314933 0.020714 2.153083 14 1 0 1.150821 0.348082 3.265334 15 1 0 -0.953765 0.417393 2.090879 16 6 0 -1.446206 -0.520798 -0.440484 17 1 0 -1.483895 -0.567383 -1.534260 18 1 0 -1.570641 -1.537333 -0.051066 19 1 0 -2.313949 0.065596 -0.105276 20 1 0 0.004808 1.087019 -0.431758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492552 0.000000 3 C 2.501218 1.343908 0.000000 4 C 2.986582 2.477008 1.463774 0.000000 5 C 2.796616 2.972412 2.480382 1.344378 0.000000 6 C 1.953000 2.810909 3.014059 2.516920 1.496905 7 C 2.895672 3.656672 3.907611 3.488712 2.518076 8 H 3.099967 4.115710 4.653741 4.430502 3.471401 9 H 3.880880 4.590452 4.617792 3.892565 2.768714 10 H 3.091825 3.445564 3.616583 3.410373 2.800112 11 H 2.411544 3.555635 3.851694 3.280178 2.154975 12 H 3.818793 4.060829 3.453971 2.101261 1.092200 13 H 4.059482 3.412698 2.184227 1.088457 2.099401 14 H 3.479691 2.103007 1.088377 2.183725 3.408464 15 H 2.213830 1.091887 2.105835 3.456516 4.054982 16 C 1.519324 2.542105 3.754391 4.366687 4.056650 17 H 2.175897 3.485929 4.615961 4.994404 4.422901 18 H 2.176924 2.833423 3.916805 4.531541 4.237318 19 H 2.164762 2.812214 4.146134 5.016326 4.915744 20 H 1.097203 2.137294 2.991410 3.340328 3.122546 6 7 8 9 10 6 C 0.000000 7 C 1.523437 0.000000 8 H 2.180639 1.095196 0.000000 9 H 2.168915 1.099566 1.770421 0.000000 10 H 2.172963 1.095578 1.777734 1.768342 0.000000 11 H 1.094212 2.170615 2.483253 2.572645 3.081082 12 H 2.210067 2.927852 3.909150 2.749731 3.320279 13 H 3.489057 4.366301 5.374593 4.586171 4.235556 14 H 4.079933 4.861045 5.623257 5.534423 4.417450 15 H 3.811228 4.491296 4.806056 5.487890 4.155206 16 C 2.868085 3.167031 2.867176 4.239761 3.300052 17 H 3.034968 3.243853 2.662181 4.203400 3.664242 18 H 3.093756 2.897541 2.559681 3.973318 2.742815 19 H 3.859225 4.249358 3.940592 5.330567 4.282746 20 H 2.405532 3.633322 3.791235 4.500525 4.032790 11 12 13 14 15 11 H 0.000000 12 H 2.567450 0.000000 13 H 4.173954 2.397404 0.000000 14 H 4.934462 4.269701 2.455128 0.000000 15 H 4.521718 5.140471 4.287540 2.411105 0.000000 16 C 3.198106 5.005891 5.448694 4.607883 2.744175 17 H 3.021831 5.237319 6.080387 5.551208 3.793739 18 H 3.651350 5.147267 5.581632 4.686113 2.964695 19 H 4.151110 5.921601 6.065188 4.842049 2.607098 20 H 2.425385 4.051543 4.333051 3.940541 2.780460 16 17 18 19 20 16 C 0.000000 17 H 1.095417 0.000000 18 H 1.095661 1.774315 0.000000 19 H 1.099636 1.769647 1.767718 0.000000 20 H 2.165777 2.483706 3.084507 2.554707 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): 2.5330207 2.0765613 1.2980486 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 358.5274892267 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000088 0.000155 0.000124 Rot= 1.000000 0.000037 0.000012 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) = -312.011563141 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 0.049927397 -0.031601857 -0.021591495 2 6 -0.000002868 0.000007094 0.000005067 3 6 -0.000007469 0.000006278 0.000006507 4 6 0.000000592 -0.000007241 -0.000007995 5 6 0.000011262 -0.000010504 -0.000000876 6 6 -0.049931256 0.031596303 0.021585359 7 6 -0.000002738 0.000002039 0.000001569 8 1 0.000000021 0.000000736 -0.000000026 9 1 -0.000000639 0.000002818 -0.000000857 10 1 0.000000808 0.000001070 -0.000000322 11 1 0.000009056 -0.000005021 -0.000004006 12 1 -0.000000009 0.000004801 0.000001248 13 1 0.000000247 0.000001348 0.000000520 14 1 0.000001722 -0.000001192 -0.000001220 15 1 -0.000000978 0.000001254 -0.000000001 16 6 -0.000003644 0.000002532 0.000003630 17 1 0.000000473 0.000000083 0.000000595 18 1 0.000000966 -0.000000001 0.000000925 19 1 -0.000001439 -0.000001887 0.000000525 20 1 -0.000001505 0.000001347 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.049931256 RMS 0.011485498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061265419 RMS 0.006854785 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= -2.83D-07 DEPred=-2.54D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.86D-03 DXMaxT set to 3.29D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00348 0.00421 0.00490 0.00919 0.01819 Eigenvalues --- 0.01984 0.02089 0.02470 0.02809 0.04874 Eigenvalues --- 0.05684 0.06862 0.06872 0.07018 0.07098 Eigenvalues --- 0.10594 0.11915 0.12481 0.14447 0.15237 Eigenvalues --- 0.15913 0.15996 0.16013 0.16037 0.16165 Eigenvalues --- 0.16266 0.16374 0.16681 0.21400 0.22038 Eigenvalues --- 0.23620 0.28398 0.29114 0.30142 0.31388 Eigenvalues --- 0.32513 0.33435 0.33857 0.33969 0.34102 Eigenvalues --- 0.34138 0.34271 0.34486 0.34772 0.34840 Eigenvalues --- 0.35032 0.35054 0.35405 0.37059 0.51311 Eigenvalues --- 0.55964 0.79648 1.445561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.89102247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49001 -0.56858 0.07857 Iteration 1 RMS(Cart)= 0.00089301 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82051 0.00052 0.00000 0.00001 0.00001 2.82053 R2 3.69064 -0.06127 -0.00000 0.00000 -0.00000 3.69064 R3 2.87111 -0.00000 0.00005 -0.00002 0.00003 2.87113 R4 2.07341 0.00000 0.00001 -0.00000 0.00000 2.07342 R5 2.53962 -0.00088 -0.00000 0.00000 -0.00000 2.53962 R6 2.06337 0.00000 -0.00000 0.00001 0.00001 2.06338 R7 2.76613 -0.00153 0.00002 -0.00001 0.00001 2.76614 R8 2.05673 -0.00000 -0.00001 0.00001 -0.00001 2.05673 R9 2.54051 -0.00093 -0.00002 0.00001 -0.00001 2.54049 R10 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R11 2.82874 0.00049 -0.00000 -0.00001 -0.00001 2.82873 R12 2.06396 -0.00000 -0.00001 0.00001 -0.00000 2.06396 R13 2.87888 -0.00000 0.00004 -0.00003 0.00002 2.87889 R14 2.06776 0.00000 0.00000 0.00000 0.00001 2.06777 R15 2.06962 0.00000 0.00000 -0.00001 -0.00000 2.06962 R16 2.07788 -0.00000 -0.00002 0.00001 -0.00000 2.07787 R17 2.07034 -0.00000 -0.00000 0.00000 -0.00000 2.07034 R18 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07003 R19 2.07050 -0.00000 -0.00001 0.00000 -0.00001 2.07049 R20 2.07801 0.00000 -0.00001 0.00001 -0.00000 2.07801 A1 2.00945 -0.00001 -0.00010 0.00001 -0.00009 2.00936 A2 1.92515 0.00000 -0.00012 0.00004 -0.00007 1.92508 A3 1.93205 0.00000 -0.00010 0.00001 -0.00009 1.93196 A4 2.15790 -0.00263 0.00010 0.00001 0.00012 2.15802 A5 2.04251 0.00133 -0.00009 -0.00000 -0.00009 2.04242 A6 2.08218 0.00131 -0.00002 -0.00001 -0.00003 2.08215 A7 2.16016 -0.00482 0.00004 -0.00000 0.00005 2.16021 A8 2.08232 0.00239 -0.00003 0.00001 -0.00002 2.08230 A9 2.04025 0.00242 -0.00002 -0.00001 -0.00002 2.04022 A10 2.16466 -0.00483 0.00006 -0.00000 0.00007 2.16473 A11 2.04092 0.00238 -0.00004 0.00000 -0.00004 2.04088 A12 2.07559 0.00246 -0.00002 0.00000 -0.00002 2.07557 A13 2.17509 -0.00277 0.00006 -0.00001 0.00005 2.17514 A14 2.07357 0.00137 -0.00000 -0.00000 -0.00001 2.07356 A15 2.03050 0.00141 -0.00004 0.00001 -0.00003 2.03047 A16 1.97152 0.00001 -0.00012 0.00004 -0.00007 1.97145 A17 1.94778 -0.00001 -0.00009 0.00003 -0.00006 1.94772 A18 1.93688 -0.00000 -0.00008 0.00001 -0.00007 1.93681 A19 1.94987 -0.00000 0.00003 -0.00002 0.00001 1.94988 A20 1.92891 -0.00000 -0.00002 0.00001 -0.00001 1.92890 A21 1.93871 -0.00000 -0.00001 0.00001 0.00000 1.93872 A22 1.87695 0.00000 -0.00001 0.00001 -0.00000 1.87694 A23 1.89331 0.00000 -0.00000 -0.00000 -0.00001 1.89330 A24 1.87327 0.00000 0.00001 -0.00000 0.00001 1.87328 A25 1.94808 -0.00000 -0.00002 0.00002 -0.00000 1.94808 A26 1.94927 -0.00000 0.00002 -0.00002 -0.00000 1.94926 A27 1.92810 0.00000 -0.00002 0.00001 -0.00002 1.92808 A28 1.88759 0.00000 0.00001 -0.00000 0.00001 1.88760 A29 1.87539 -0.00000 0.00001 -0.00000 0.00000 1.87540 A30 1.87212 -0.00000 0.00000 -0.00000 0.00000 1.87213 D1 2.60412 -0.00018 -0.00042 -0.00029 -0.00071 2.60342 D2 -0.57497 0.00019 -0.00042 -0.00025 -0.00067 -0.57564 D3 -1.47741 -0.00018 -0.00073 -0.00023 -0.00096 -1.47838 D4 1.62668 0.00018 -0.00073 -0.00020 -0.00092 1.62575 D5 3.12140 -0.00000 -0.00026 0.00005 -0.00021 3.12119 D6 -1.04627 -0.00000 -0.00024 0.00005 -0.00019 -1.04646 D7 1.03589 -0.00000 -0.00024 0.00004 -0.00020 1.03569 D8 0.92329 0.00000 0.00006 -0.00002 0.00004 0.92333 D9 3.03881 0.00000 0.00008 -0.00003 0.00005 3.03886 D10 -1.16221 0.00000 0.00008 -0.00003 0.00005 -1.16217 D11 -0.09213 0.00044 -0.00013 0.00017 0.00004 -0.09209 D12 3.08307 0.00071 -0.00001 0.00006 0.00005 3.08312 D13 3.08777 0.00007 -0.00013 0.00013 0.00000 3.08777 D14 -0.02021 0.00034 -0.00001 0.00002 0.00001 -0.02020 D15 -0.21186 0.00090 0.00061 -0.00004 0.00057 -0.21129 D16 2.99878 0.00065 0.00061 -0.00013 0.00048 2.99926 D17 2.89687 0.00063 0.00049 0.00007 0.00056 2.89743 D18 -0.17568 0.00038 0.00049 -0.00002 0.00048 -0.17520 D19 0.01184 0.00032 0.00010 -0.00006 0.00004 0.01188 D20 -3.02965 0.00006 -0.00004 -0.00010 -0.00014 -3.02979 D21 3.08310 0.00056 0.00009 0.00004 0.00013 3.08323 D22 0.04161 0.00031 -0.00005 -0.00001 -0.00006 0.04156 D23 -1.84097 -0.00012 -0.00088 0.00008 -0.00081 -1.84178 D24 2.24549 -0.00012 -0.00061 0.00000 -0.00060 2.24489 D25 1.20275 0.00013 -0.00075 0.00012 -0.00063 1.20212 D26 -0.99397 0.00013 -0.00047 0.00005 -0.00042 -0.99439 D27 -3.09980 0.00000 -0.00003 0.00001 -0.00002 -3.09983 D28 -1.01062 0.00000 -0.00004 0.00001 -0.00003 -1.01065 D29 1.06669 0.00000 -0.00004 0.00002 -0.00003 1.06666 D30 -0.89725 -0.00000 -0.00032 0.00010 -0.00022 -0.89746 D31 1.19193 -0.00000 -0.00033 0.00010 -0.00023 1.19171 D32 -3.01394 -0.00000 -0.00033 0.00011 -0.00022 -3.01416 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002801 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-2.273111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155230 0.113528 0.048504 2 6 0 -0.033209 0.241880 1.530519 3 6 0 1.137719 0.192855 2.188250 4 6 0 2.419750 -0.102317 1.546440 5 6 0 2.542642 -0.580987 0.296197 6 6 0 1.395318 -0.866603 -0.621834 7 6 0 1.113150 -2.355866 -0.774679 8 1 0 0.298445 -2.543504 -1.482137 9 1 0 2.004177 -2.880549 -1.148603 10 1 0 0.848288 -2.807547 0.187673 11 1 0 1.532821 -0.391864 -1.598066 12 1 0 3.533102 -0.870896 -0.061348 13 1 0 3.314791 0.019878 2.153657 14 1 0 1.150747 0.349267 3.265248 15 1 0 -0.953656 0.418875 2.090588 16 6 0 -1.446201 -0.521431 -0.439975 17 1 0 -1.484154 -0.568456 -1.533722 18 1 0 -1.570257 -1.537840 -0.050115 19 1 0 -2.314010 0.064866 -0.104774 20 1 0 0.004270 1.086809 -0.432267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492560 0.000000 3 C 2.501305 1.343907 0.000000 4 C 2.986792 2.477041 1.463780 0.000000 5 C 2.796823 2.972485 2.480424 1.344371 0.000000 6 C 1.953000 2.811058 3.014197 2.516944 1.496900 7 C 2.895570 3.657371 3.908392 3.489023 2.518019 8 H 3.099758 4.116364 4.654437 4.430757 3.471364 9 H 3.880799 4.591100 4.618566 3.892882 2.768642 10 H 3.091779 3.446633 3.617802 3.410866 2.800033 11 H 2.411665 3.555577 3.851518 3.279999 2.154933 12 H 3.819025 4.060898 3.454000 2.101249 1.092199 13 H 4.059740 3.412724 2.184207 1.088459 2.099384 14 H 3.479740 2.102990 1.088374 2.183712 3.408519 15 H 2.213781 1.091892 2.105819 3.456532 4.055079 16 C 1.519338 2.542054 3.754253 4.366586 4.056644 17 H 2.175908 3.485895 4.615939 4.994512 4.423104 18 H 2.176934 2.833430 3.916467 4.530990 4.236914 19 H 2.164761 2.812040 4.145934 5.016268 4.915788 20 H 1.097205 2.137251 2.991817 3.341234 3.123385 6 7 8 9 10 6 C 0.000000 7 C 1.523446 0.000000 8 H 2.180653 1.095194 0.000000 9 H 2.168911 1.099564 1.770414 0.000000 10 H 2.172973 1.095577 1.777727 1.768345 0.000000 11 H 1.094217 2.170574 2.483279 2.572498 3.081067 12 H 2.210042 2.927481 3.908870 2.749262 3.319768 13 H 3.489066 4.366524 5.374781 4.586405 4.235925 14 H 4.080142 4.862115 5.624251 5.535534 4.419097 15 H 3.811478 4.492286 4.807058 5.488838 4.156668 16 C 2.868178 3.166616 2.866822 4.239422 3.299234 17 H 3.035093 3.242988 2.661040 4.202683 3.662925 18 H 3.093874 2.897384 2.560097 3.973176 2.741908 19 H 3.859287 4.249017 3.940259 5.330271 4.282104 20 H 2.405570 3.633026 3.790507 4.500300 4.032704 11 12 13 14 15 11 H 0.000000 12 H 2.567508 0.000000 13 H 4.173772 2.397371 0.000000 14 H 4.934275 4.269737 2.455039 0.000000 15 H 4.521729 5.140559 4.287519 2.411055 0.000000 16 C 3.198833 5.005891 5.448576 4.607703 2.744180 17 H 3.022823 5.237577 6.080524 5.551129 3.793662 18 H 3.652192 5.146768 5.580931 4.685794 2.965053 19 H 4.151702 5.921677 6.065141 4.841742 2.606817 20 H 2.425289 4.052511 4.334154 3.940811 2.780028 16 17 18 19 20 16 C 0.000000 17 H 1.095415 0.000000 18 H 1.095658 1.774319 0.000000 19 H 1.099635 1.769647 1.767717 0.000000 20 H 2.165725 2.483649 3.084471 2.554612 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): 2.5328463 2.0767389 1.2978591 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 358.5229231018 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000036 0.000044 0.000033 Rot= 1.000000 0.000003 0.000004 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) = -312.011563166 A.U. after 7 cycles NFock= 7 Conv=0.54D-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 0.049929945 -0.031564310 -0.021586117 2 6 0.000000772 0.000001209 0.000006066 3 6 -0.000004578 0.000001822 -0.000002886 4 6 -0.000000185 -0.000003074 -0.000001808 5 6 0.000000891 0.000002189 0.000000926 6 6 -0.049929774 0.031561422 0.021583247 7 6 -0.000001698 0.000000888 -0.000000393 8 1 0.000000231 0.000000620 -0.000000148 9 1 0.000000534 0.000000958 -0.000000417 10 1 0.000001025 -0.000000214 -0.000000580 11 1 0.000001211 -0.000000086 -0.000001196 12 1 -0.000000142 0.000002607 -0.000000443 13 1 -0.000000041 0.000001028 0.000000082 14 1 0.000001029 -0.000001289 0.000000310 15 1 0.000000160 0.000000301 -0.000000062 16 6 0.000002115 -0.000001347 0.000001351 17 1 -0.000000681 -0.000000346 0.000000493 18 1 0.000000068 -0.000001426 0.000000190 19 1 -0.000000290 -0.000001123 0.000000681 20 1 -0.000000591 0.000000171 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.049929945 RMS 0.011482021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061264679 RMS 0.006854658 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= -2.54D-08 DEPred=-2.27D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.41D-03 DXMaxT set to 3.29D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00348 0.00426 0.00489 0.00849 0.01818 Eigenvalues --- 0.01984 0.02088 0.02445 0.02811 0.04866 Eigenvalues --- 0.05522 0.06862 0.06871 0.07018 0.07096 Eigenvalues --- 0.10620 0.11909 0.12439 0.14459 0.15252 Eigenvalues --- 0.15919 0.15997 0.16011 0.16035 0.16153 Eigenvalues --- 0.16260 0.16377 0.16670 0.21336 0.22074 Eigenvalues --- 0.23713 0.28386 0.29162 0.30147 0.31492 Eigenvalues --- 0.32531 0.33416 0.33855 0.33969 0.34102 Eigenvalues --- 0.34141 0.34270 0.34486 0.34773 0.34820 Eigenvalues --- 0.35033 0.35051 0.35405 0.36997 0.51312 Eigenvalues --- 0.56124 0.75532 1.453131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.85328558D-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: 1.17052 -0.17052 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015059 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000108 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 2.82053 0.00052 0.00000 0.00001 0.00001 2.82054 R2 3.69064 -0.06126 -0.00000 0.00000 0.00000 3.69064 R3 2.87113 -0.00000 0.00000 -0.00000 0.00000 2.87114 R4 2.07342 0.00000 0.00000 0.00000 0.00000 2.07342 R5 2.53962 -0.00089 -0.00000 -0.00001 -0.00001 2.53961 R6 2.06338 -0.00000 0.00000 -0.00000 0.00000 2.06338 R7 2.76614 -0.00154 0.00000 -0.00000 0.00000 2.76614 R8 2.05673 0.00000 -0.00000 0.00000 -0.00000 2.05673 R9 2.54049 -0.00093 -0.00000 -0.00000 -0.00001 2.54049 R10 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R11 2.82873 0.00049 -0.00000 0.00000 0.00000 2.82873 R12 2.06396 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R13 2.87889 -0.00000 0.00000 0.00000 0.00000 2.87890 R14 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R15 2.06962 -0.00000 -0.00000 -0.00000 -0.00000 2.06962 R16 2.07787 -0.00000 -0.00000 0.00000 -0.00000 2.07787 R17 2.07034 -0.00000 -0.00000 -0.00000 -0.00000 2.07034 R18 2.07003 -0.00000 -0.00000 -0.00000 -0.00000 2.07003 R19 2.07049 0.00000 -0.00000 0.00000 0.00000 2.07049 R20 2.07801 -0.00000 -0.00000 0.00000 -0.00000 2.07801 A1 2.00936 -0.00000 -0.00001 -0.00001 -0.00002 2.00934 A2 1.92508 -0.00000 -0.00001 0.00000 -0.00001 1.92507 A3 1.93196 0.00000 -0.00002 0.00001 -0.00001 1.93195 A4 2.15802 -0.00264 0.00002 -0.00001 0.00002 2.15804 A5 2.04242 0.00133 -0.00002 0.00000 -0.00002 2.04240 A6 2.08215 0.00132 -0.00001 0.00001 -0.00000 2.08215 A7 2.16021 -0.00483 0.00001 -0.00000 0.00001 2.16022 A8 2.08230 0.00239 -0.00000 0.00001 0.00000 2.08230 A9 2.04022 0.00243 -0.00000 -0.00000 -0.00001 2.04021 A10 2.16473 -0.00484 0.00001 -0.00000 0.00001 2.16474 A11 2.04088 0.00239 -0.00001 -0.00000 -0.00001 2.04087 A12 2.07557 0.00246 -0.00000 0.00001 -0.00000 2.07557 A13 2.17514 -0.00276 0.00001 -0.00000 0.00001 2.17515 A14 2.07356 0.00137 -0.00000 -0.00000 -0.00000 2.07356 A15 2.03047 0.00140 -0.00001 0.00000 -0.00000 2.03047 A16 1.97145 0.00001 -0.00001 0.00001 -0.00000 1.97144 A17 1.94772 -0.00000 -0.00001 0.00000 -0.00001 1.94771 A18 1.93681 -0.00000 -0.00001 0.00000 -0.00001 1.93679 A19 1.94988 -0.00000 0.00000 -0.00000 0.00000 1.94988 A20 1.92890 -0.00000 -0.00000 -0.00000 -0.00000 1.92889 A21 1.93872 0.00000 0.00000 0.00000 0.00000 1.93872 A22 1.87694 0.00000 -0.00000 0.00000 0.00000 1.87694 A23 1.89330 0.00000 -0.00000 0.00000 0.00000 1.89330 A24 1.87328 -0.00000 0.00000 -0.00000 -0.00000 1.87328 A25 1.94808 0.00000 -0.00000 0.00000 0.00000 1.94808 A26 1.94926 0.00000 -0.00000 0.00000 0.00000 1.94927 A27 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A28 1.88760 -0.00000 0.00000 -0.00000 0.00000 1.88760 A29 1.87540 -0.00000 0.00000 -0.00000 -0.00000 1.87539 A30 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87212 D1 2.60342 -0.00018 -0.00012 -0.00005 -0.00017 2.60325 D2 -0.57564 0.00018 -0.00011 -0.00006 -0.00017 -0.57581 D3 -1.47838 -0.00018 -0.00016 -0.00004 -0.00021 -1.47858 D4 1.62575 0.00018 -0.00016 -0.00005 -0.00021 1.62554 D5 3.12119 -0.00000 -0.00004 -0.00003 -0.00006 3.12112 D6 -1.04646 -0.00000 -0.00003 -0.00002 -0.00006 -1.04652 D7 1.03569 -0.00000 -0.00003 -0.00002 -0.00006 1.03563 D8 0.92333 -0.00000 0.00001 -0.00003 -0.00003 0.92330 D9 3.03886 -0.00000 0.00001 -0.00003 -0.00002 3.03884 D10 -1.16217 -0.00000 0.00001 -0.00003 -0.00002 -1.16219 D11 -0.09209 0.00042 0.00001 0.00003 0.00004 -0.09205 D12 3.08312 0.00069 0.00001 0.00002 0.00003 3.08315 D13 3.08777 0.00006 0.00000 0.00004 0.00004 3.08781 D14 -0.02020 0.00033 0.00000 0.00003 0.00003 -0.02017 D15 -0.21129 0.00087 0.00010 0.00001 0.00011 -0.21118 D16 2.99926 0.00062 0.00008 -0.00004 0.00004 2.99930 D17 2.89743 0.00061 0.00010 0.00002 0.00012 2.89755 D18 -0.17520 0.00036 0.00008 -0.00003 0.00005 -0.17515 D19 0.01188 0.00029 0.00001 -0.00006 -0.00005 0.01183 D20 -3.02979 0.00005 -0.00002 -0.00006 -0.00009 -3.02988 D21 3.08323 0.00053 0.00002 -0.00001 0.00001 3.08324 D22 0.04156 0.00029 -0.00001 -0.00001 -0.00002 0.04154 D23 -1.84178 -0.00012 -0.00014 0.00007 -0.00007 -1.84185 D24 2.24489 -0.00012 -0.00010 0.00006 -0.00005 2.24484 D25 1.20212 0.00012 -0.00011 0.00007 -0.00004 1.20208 D26 -0.99439 0.00012 -0.00007 0.00006 -0.00002 -0.99441 D27 -3.09983 -0.00000 -0.00000 0.00000 0.00000 -3.09983 D28 -1.01065 -0.00000 -0.00001 0.00000 -0.00000 -1.01066 D29 1.06666 -0.00000 -0.00000 0.00000 -0.00000 1.06666 D30 -0.89746 -0.00000 -0.00004 0.00001 -0.00002 -0.89749 D31 1.19171 -0.00000 -0.00004 0.00001 -0.00002 1.19168 D32 -3.01416 -0.00000 -0.00004 0.00001 -0.00003 -3.01419 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-7.585151D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 -DE/DX = 0.0005 ! ! R2 R(1,6) 1.953 -DE/DX = -0.0613 ! ! R3 R(1,16) 1.5193 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4638 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0884 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3444 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0885 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4969 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0922 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5234 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0942 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0952 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0954 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0957 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,16) 115.1279 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.2988 -DE/DX = 0.0 ! ! A3 A(16,1,20) 110.6929 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6455 -DE/DX = -0.0026 ! ! A5 A(1,2,15) 117.022 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 119.2983 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 123.7707 -DE/DX = -0.0048 ! ! A8 A(2,3,14) 119.3069 -DE/DX = 0.0024 ! ! A9 A(4,3,14) 116.8961 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 124.0297 -DE/DX = -0.0048 ! ! A11 A(3,4,13) 116.9337 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 118.9216 -DE/DX = 0.0025 ! ! A13 A(4,5,6) 124.6262 -DE/DX = -0.0028 ! ! A14 A(4,5,12) 118.8062 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.3374 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 112.9555 -DE/DX = 0.0 ! ! A17 A(5,6,11) 111.596 -DE/DX = 0.0 ! ! A18 A(7,6,11) 110.9708 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7202 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.5177 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.0803 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5408 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.478 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.331 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.6169 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6846 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4709 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1517 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4522 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.2649 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 149.1648 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -32.9818 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -84.7047 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 93.1488 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 178.8309 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -59.9579 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.3407 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 52.9029 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 174.1141 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -66.5872 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -5.2766 -DE/DX = 0.0004 ! ! D12 D(1,2,3,14) 176.6498 -DE/DX = 0.0007 ! ! D13 D(15,2,3,4) 176.9161 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -1.1575 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -12.1061 -DE/DX = 0.0009 ! ! D16 D(2,3,4,13) 171.8451 -DE/DX = 0.0006 ! ! D17 D(14,3,4,5) 166.0104 -DE/DX = 0.0006 ! ! D18 D(14,3,4,13) -10.0384 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) 0.6807 -DE/DX = 0.0003 ! ! D20 D(3,4,5,12) -173.5942 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 176.6561 -DE/DX = 0.0005 ! ! D22 D(13,4,5,12) 2.3811 -DE/DX = 0.0003 ! ! D23 D(4,5,6,7) -105.5262 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 128.6228 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 68.8766 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -56.9745 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) -177.607 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -57.9062 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 61.1153 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -51.421 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 68.2798 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -172.6986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02489284 RMS(Int)= 0.00167588 Iteration 2 RMS(Cart)= 0.00008627 RMS(Int)= 0.00167504 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00167504 Iteration 1 RMS(Cart)= 0.00063948 RMS(Int)= 0.00004307 Iteration 2 RMS(Cart)= 0.00001644 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176440 0.121880 0.050132 2 6 0 -0.040889 0.249390 1.530636 3 6 0 1.133510 0.195312 2.183234 4 6 0 2.417248 -0.105685 1.544686 5 6 0 2.551683 -0.588615 0.296456 6 6 0 1.417258 -0.879288 -0.635286 7 6 0 1.139540 -2.369549 -0.786564 8 1 0 0.334492 -2.561027 -1.503977 9 1 0 2.036248 -2.894046 -1.146922 10 1 0 0.862815 -2.818302 0.173818 11 1 0 1.566804 -0.407760 -1.611303 12 1 0 3.546256 -0.879135 -0.048968 13 1 0 3.308941 0.016527 2.156807 14 1 0 1.148424 0.353386 3.259964 15 1 0 -0.956667 0.431225 2.096776 16 6 0 -1.474745 -0.506662 -0.427082 17 1 0 -1.522531 -0.553300 -1.520460 18 1 0 -1.600356 -1.522521 -0.036288 19 1 0 -2.336693 0.083821 -0.084194 20 1 0 -0.016396 1.094445 -0.431908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492154 0.000000 3 C 2.504294 1.344627 0.000000 4 C 3.002116 2.483690 1.465034 0.000000 5 C 2.829864 2.991134 2.487104 1.345130 0.000000 6 C 2.003000 2.844525 3.029741 2.520064 1.496513 7 C 2.939232 3.690755 3.924060 3.491754 2.517698 8 H 3.142339 4.153099 4.672404 4.434064 3.471009 9 H 3.927434 4.622229 4.631307 3.894211 2.768397 10 H 3.120901 3.473956 3.632202 3.413771 2.799788 11 H 2.465722 3.590028 3.866517 3.282495 2.154586 12 H 3.856205 4.078766 3.458107 2.100624 1.092198 13 H 4.073949 3.415798 2.182925 1.088459 2.097747 14 H 3.480213 2.101394 1.088374 2.182393 3.411581 15 H 2.212057 1.091892 2.105225 3.460690 4.073051 16 C 1.519340 2.541695 3.756262 4.381354 4.091740 17 H 2.175910 3.485507 4.618692 5.011720 4.461126 18 H 2.176938 2.833170 3.918067 4.544012 4.268761 19 H 2.164759 2.811726 4.146802 5.028829 4.949068 20 H 1.097205 2.136889 2.994945 3.357062 3.155667 6 7 8 9 10 6 C 0.000000 7 C 1.523447 0.000000 8 H 2.180654 1.095193 0.000000 9 H 2.168910 1.099563 1.770414 0.000000 10 H 2.172977 1.095577 1.777727 1.768343 0.000000 11 H 1.094218 2.170569 2.483279 2.572479 3.081067 12 H 2.208257 2.925348 3.906564 2.746906 3.318261 13 H 3.489517 4.366130 5.375172 4.583209 4.236983 14 H 4.094475 4.877381 5.643706 5.545691 4.434577 15 H 3.849302 4.533439 4.856550 5.525988 4.191385 16 C 2.923333 3.230180 2.941675 4.306372 3.341997 17 H 3.087419 3.305146 2.734917 4.275924 3.700093 18 H 3.143015 2.964355 2.641257 4.042212 2.791130 19 H 3.914515 4.312371 4.018237 5.396266 4.327324 20 H 2.447928 3.668955 3.825563 4.542318 4.055799 11 12 13 14 15 11 H 0.000000 12 H 2.565408 0.000000 13 H 4.172975 2.392483 0.000000 14 H 4.948094 4.268225 2.449135 0.000000 15 H 4.563075 5.157284 4.286139 2.406340 0.000000 16 C 3.265452 5.048975 5.462038 4.605974 2.741877 17 H 3.094095 5.288105 6.098369 5.550543 3.791290 18 H 3.708675 5.186687 5.592810 4.684025 2.963346 19 H 4.220308 5.961343 6.074520 4.837571 2.604187 20 H 2.480749 4.090740 4.349853 3.941560 2.778167 16 17 18 19 20 16 C 0.000000 17 H 1.095415 0.000000 18 H 1.095659 1.774320 0.000000 19 H 1.099635 1.769644 1.767716 0.000000 20 H 2.165721 2.483636 3.084470 2.554612 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): 2.4815763 2.0698764 1.2808935 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 357.0353909280 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-13362/557159/Gau-28195.chk" B after Tr= -0.001287 -0.000864 -0.002529 Rot= 1.000000 0.000010 -0.000066 -0.000058 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) = -312.005474237 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.048987867 -0.029987540 -0.020800019 2 6 0.001291296 -0.000390629 -0.000785661 3 6 0.000241873 -0.000079455 -0.000565845 4 6 -0.000563685 0.000075029 -0.000317319 5 6 -0.001296669 0.000439904 0.000762144 6 6 -0.048870853 0.030091479 0.021687973 7 6 -0.000930902 0.000833113 0.000358833 8 1 -0.000179290 0.000065722 -0.000061070 9 1 0.000194693 -0.000045695 -0.000080430 10 1 0.000050482 -0.000000853 -0.000052243 11 1 -0.001455358 0.001059956 0.000498734 12 1 0.000154378 -0.000218613 0.000017935 13 1 0.000002344 0.000033110 0.000084428 14 1 0.000065018 -0.000010347 0.000056443 15 1 -0.000141027 -0.000112792 0.000095980 16 6 0.001595312 -0.001123062 -0.000636933 17 1 -0.000005187 -0.000012889 0.000039222 18 1 -0.000010413 -0.000149107 -0.000012530 19 1 0.000038354 0.000170476 0.000174175 20 1 0.000831767 -0.000637807 -0.000463815 ------------------------------------------------------------------- Cartesian Forces: Max 0.048987867 RMS 0.011189760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064084842 RMS 0.007188604 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 --- 0.00348 0.00427 0.00489 0.00849 0.01818 Eigenvalues --- 0.01984 0.02088 0.02445 0.02811 0.04866 Eigenvalues --- 0.05522 0.06862 0.06871 0.07018 0.07096 Eigenvalues --- 0.10620 0.11909 0.12439 0.14458 0.15253 Eigenvalues --- 0.15919 0.15997 0.16011 0.16035 0.16153 Eigenvalues --- 0.16260 0.16377 0.16670 0.21333 0.22072 Eigenvalues --- 0.23713 0.28385 0.29162 0.30148 0.31495 Eigenvalues --- 0.32533 0.33415 0.33855 0.33969 0.34102 Eigenvalues --- 0.34141 0.34270 0.34487 0.34773 0.34820 Eigenvalues --- 0.35033 0.35051 0.35405 0.36997 0.51312 Eigenvalues --- 0.56113 0.75503 1.453141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.81696908D-04 EMin= 3.47641115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03626390 RMS(Int)= 0.00034078 Iteration 2 RMS(Cart)= 0.00057957 RMS(Int)= 0.00003250 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003250 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81976 -0.00029 0.00000 -0.00508 -0.00507 2.81469 R2 3.78512 -0.06408 0.00000 0.00000 0.00000 3.78512 R3 2.87114 -0.00079 0.00000 -0.00304 -0.00304 2.86809 R4 2.07342 -0.00024 0.00000 -0.00168 -0.00168 2.07174 R5 2.54098 -0.00118 0.00000 -0.00084 -0.00086 2.54012 R6 2.06338 0.00015 0.00000 0.00084 0.00084 2.06422 R7 2.76851 -0.00216 0.00000 -0.00344 -0.00347 2.76505 R8 2.05673 0.00006 0.00000 0.00014 0.00014 2.05686 R9 2.54193 -0.00132 0.00000 -0.00090 -0.00092 2.54101 R10 2.05689 0.00005 0.00000 0.00015 0.00015 2.05704 R11 2.82800 -0.00010 0.00000 -0.00430 -0.00429 2.82371 R12 2.06395 0.00019 0.00000 0.00106 0.00106 2.06502 R13 2.87890 -0.00069 0.00000 -0.00420 -0.00420 2.87469 R14 2.06777 -0.00019 0.00000 -0.00071 -0.00071 2.06707 R15 2.06962 0.00016 0.00000 -0.00008 -0.00008 2.06954 R16 2.07787 0.00021 0.00000 0.00093 0.00093 2.07880 R17 2.07034 -0.00006 0.00000 -0.00007 -0.00007 2.07027 R18 2.07003 -0.00004 0.00000 -0.00024 -0.00024 2.06980 R19 2.07049 0.00013 0.00000 0.00006 0.00006 2.07056 R20 2.07801 0.00012 0.00000 0.00079 0.00079 2.07880 A1 2.00934 0.00165 0.00000 0.00513 0.00506 2.01439 A2 1.92507 -0.00027 0.00000 0.00798 0.00788 1.93295 A3 1.93195 0.00033 0.00000 0.00743 0.00733 1.93928 A4 2.16211 -0.00289 0.00000 0.00233 0.00227 2.16439 A5 2.04035 0.00144 0.00000 -0.00071 -0.00070 2.03965 A6 2.08011 0.00147 0.00000 -0.00137 -0.00136 2.07875 A7 2.16765 -0.00500 0.00000 0.00083 0.00073 2.16838 A8 2.07861 0.00256 0.00000 -0.00028 -0.00026 2.07835 A9 2.03647 0.00243 0.00000 -0.00086 -0.00084 2.03564 A10 2.17220 -0.00508 0.00000 0.00084 0.00075 2.17294 A11 2.03718 0.00245 0.00000 -0.00077 -0.00074 2.03644 A12 2.07179 0.00263 0.00000 -0.00065 -0.00063 2.07116 A13 2.17941 -0.00310 0.00000 0.00388 0.00383 2.18325 A14 2.07144 0.00156 0.00000 -0.00211 -0.00209 2.06935 A15 2.02830 0.00154 0.00000 -0.00150 -0.00148 2.02682 A16 1.97144 0.00167 0.00000 0.00916 0.00909 1.98053 A17 1.94771 -0.00005 0.00000 0.00434 0.00423 1.95194 A18 1.93679 0.00007 0.00000 0.00591 0.00582 1.94261 A19 1.94988 -0.00012 0.00000 -0.00037 -0.00037 1.94952 A20 1.92889 -0.00006 0.00000 0.00048 0.00048 1.92938 A21 1.93872 0.00006 0.00000 0.00114 0.00114 1.93986 A22 1.87694 0.00010 0.00000 -0.00035 -0.00035 1.87659 A23 1.89330 0.00002 0.00000 -0.00015 -0.00015 1.89315 A24 1.87328 0.00001 0.00000 -0.00084 -0.00084 1.87244 A25 1.94808 0.00007 0.00000 0.00022 0.00022 1.94830 A26 1.94927 0.00008 0.00000 -0.00017 -0.00017 1.94910 A27 1.92808 -0.00032 0.00000 0.00041 0.00041 1.92849 A28 1.88760 -0.00004 0.00000 0.00029 0.00029 1.88789 A29 1.87539 0.00012 0.00000 -0.00032 -0.00032 1.87507 A30 1.87212 0.00010 0.00000 -0.00046 -0.00046 1.87166 D1 2.60351 -0.00153 0.00000 -0.02694 -0.02697 2.57655 D2 -0.57608 -0.00110 0.00000 -0.01959 -0.01961 -0.59569 D3 -1.47831 0.00000 0.00000 -0.00590 -0.00589 -1.48420 D4 1.62528 0.00043 0.00000 0.00144 0.00147 1.62674 D5 3.12112 0.00056 0.00000 -0.00042 -0.00041 3.12072 D6 -1.04652 0.00062 0.00000 -0.00002 -0.00000 -1.04652 D7 1.03563 0.00058 0.00000 -0.00044 -0.00042 1.03521 D8 0.92330 -0.00067 0.00000 -0.02182 -0.02184 0.90147 D9 3.03884 -0.00062 0.00000 -0.02142 -0.02143 3.01741 D10 -1.16219 -0.00066 0.00000 -0.02183 -0.02185 -1.18404 D11 -0.09269 -0.00025 0.00000 -0.00968 -0.00968 -0.10236 D12 3.08212 0.00025 0.00000 0.00205 0.00206 3.08418 D13 3.08772 -0.00068 0.00000 -0.01720 -0.01720 3.07052 D14 -0.02066 -0.00019 0.00000 -0.00547 -0.00546 -0.02613 D15 -0.21249 0.00051 0.00000 0.01251 0.01252 -0.19996 D16 2.99837 0.00041 0.00000 0.02246 0.02247 3.02084 D17 2.89663 0.00004 0.00000 0.00105 0.00106 2.89769 D18 -0.17570 -0.00006 0.00000 0.01099 0.01100 -0.16470 D19 0.01139 0.00012 0.00000 0.01698 0.01698 0.02837 D20 -3.02996 -0.00009 0.00000 0.01377 0.01377 -3.01619 D21 3.08245 0.00021 0.00000 0.00685 0.00685 3.08930 D22 0.04110 -0.00001 0.00000 0.00364 0.00364 0.04474 D23 -1.84167 0.00018 0.00000 -0.04432 -0.04431 -1.88598 D24 2.24502 -0.00119 0.00000 -0.06305 -0.06307 2.18196 D25 1.20190 0.00040 0.00000 -0.04122 -0.04121 1.16070 D26 -0.99459 -0.00097 0.00000 -0.05996 -0.05997 -1.05455 D27 -3.09983 -0.00069 0.00000 -0.00914 -0.00916 -3.10899 D28 -1.01066 -0.00069 0.00000 -0.00950 -0.00952 -1.02017 D29 1.06666 -0.00068 0.00000 -0.00950 -0.00951 1.05714 D30 -0.89749 0.00060 0.00000 0.00861 0.00863 -0.88885 D31 1.19168 0.00060 0.00000 0.00826 0.00828 1.19996 D32 -3.01419 0.00061 0.00000 0.00826 0.00828 -3.00591 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.102104 0.001800 NO RMS Displacement 0.036212 0.001200 NO Predicted change in Energy=-1.448178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175813 0.125206 0.054415 2 6 0 -0.037236 0.277699 1.529565 3 6 0 1.135942 0.227283 2.183717 4 6 0 2.415105 -0.104801 1.555693 5 6 0 2.546821 -0.609165 0.316203 6 6 0 1.418814 -0.877715 -0.626265 7 6 0 1.127553 -2.358627 -0.816486 8 1 0 0.318967 -2.523038 -1.536565 9 1 0 2.018541 -2.881962 -1.193820 10 1 0 0.849408 -2.831683 0.131702 11 1 0 1.562475 -0.374380 -1.586739 12 1 0 3.536971 -0.933166 -0.013571 13 1 0 3.305215 0.003002 2.172944 14 1 0 1.150706 0.402706 3.257832 15 1 0 -0.952560 0.469095 2.094144 16 6 0 -1.459747 -0.534440 -0.414503 17 1 0 -1.506325 -0.596023 -1.507067 18 1 0 -1.565270 -1.547412 -0.010408 19 1 0 -2.334063 0.042947 -0.079377 20 1 0 -0.017001 1.084571 -0.451859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489471 0.000000 3 C 2.503008 1.344174 0.000000 4 C 3.003264 2.482129 1.463199 0.000000 5 C 2.832060 2.989335 2.485524 1.344644 0.000000 6 C 2.003000 2.846518 3.032661 2.520105 1.494244 7 C 2.937117 3.716302 3.960836 3.516355 2.521492 8 H 3.128773 4.167992 4.698107 4.450137 3.472606 9 H 3.926365 4.650430 4.674842 3.928067 2.779363 10 H 3.130535 3.522558 3.694610 3.451817 2.802648 11 H 2.442257 3.563093 3.841909 3.267190 2.155284 12 H 3.861287 4.077060 3.455381 2.099371 1.092761 13 H 4.076843 3.414875 2.180863 1.088538 2.096997 14 H 3.478295 2.100890 1.088446 2.180263 3.409721 15 H 2.209545 1.092337 2.104362 3.458389 4.070551 16 C 1.517730 2.542146 3.750809 4.368150 4.073340 17 H 2.174549 3.484645 4.613166 4.999941 4.444376 18 H 2.175419 2.835038 3.906441 4.514110 4.230399 19 H 2.163958 2.814111 4.146868 5.024926 4.940118 20 H 1.096319 2.139508 3.001746 3.370461 3.167308 6 7 8 9 10 6 C 0.000000 7 C 1.521222 0.000000 8 H 2.178393 1.095151 0.000000 9 H 2.167671 1.100055 1.770552 0.000000 10 H 2.171803 1.095539 1.777567 1.768165 0.000000 11 H 1.093845 2.172484 2.483055 2.578828 3.082182 12 H 2.205688 2.912371 3.899071 2.737960 3.293701 13 H 3.488515 4.388188 5.390641 4.616670 4.270023 14 H 4.098483 4.921947 5.677852 5.599945 4.508297 15 H 3.852004 4.560115 4.873570 5.555873 4.241863 16 C 2.906680 3.191139 2.894368 4.268100 3.302706 17 H 3.067833 3.243607 2.654420 4.212875 3.637749 18 H 3.119701 2.925599 2.613685 4.003147 2.738653 19 H 3.902665 4.277111 3.968154 5.361179 4.294479 20 H 2.437734 3.646720 3.782103 4.519659 4.053178 11 12 13 14 15 11 H 0.000000 12 H 2.585679 0.000000 13 H 4.161102 2.389763 0.000000 14 H 4.923747 4.263906 2.445129 0.000000 15 H 4.537152 5.154094 4.283936 2.404643 0.000000 16 C 3.245548 5.028610 5.448723 4.602037 2.749114 17 H 3.077825 5.270582 6.087054 5.546309 3.796031 18 H 3.693727 5.139083 5.558097 4.675562 2.978398 19 H 4.198728 5.951989 6.072562 4.838389 2.610430 20 H 2.431303 4.110240 4.369954 3.948454 2.781405 16 17 18 19 20 16 C 0.000000 17 H 1.095290 0.000000 18 H 1.095692 1.774431 0.000000 19 H 1.100052 1.769671 1.767779 0.000000 20 H 2.168895 2.481118 3.085345 2.567587 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): 2.4836722 2.0806743 1.2772731 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 357.2572353650 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001415 0.004147 0.002112 Rot= 1.000000 0.000780 0.000127 0.000266 Ang= 0.10 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) = -312.005629632 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.049818188 -0.031513673 -0.021301550 2 6 -0.000066566 0.000002669 -0.000055243 3 6 0.000151275 0.000029928 0.000022029 4 6 -0.000044419 0.000091314 0.000118817 5 6 0.000005018 -0.000173875 -0.000092795 6 6 -0.049765882 0.031640782 0.021297799 7 6 -0.000075490 0.000019261 0.000013110 8 1 -0.000009519 -0.000003587 -0.000000173 9 1 0.000003468 0.000010182 -0.000002406 10 1 -0.000008742 -0.000007317 0.000000666 11 1 -0.000113986 0.000070936 0.000047926 12 1 -0.000000732 -0.000060669 0.000043479 13 1 0.000010475 0.000018797 -0.000008965 14 1 0.000009754 0.000022775 0.000010552 15 1 0.000002828 -0.000043572 0.000014522 16 6 -0.000015162 0.000003580 -0.000038405 17 1 -0.000014392 -0.000003641 -0.000001169 18 1 0.000014027 -0.000007992 -0.000004283 19 1 -0.000012061 -0.000007327 0.000001335 20 1 0.000111919 -0.000088572 -0.000065245 ------------------------------------------------------------------- Cartesian Forces: Max 0.049818188 RMS 0.011445709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061276727 RMS 0.006855464 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= -1.55D-04 DEPred=-1.45D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.5316D-01 3.8443D-01 Trust test= 1.07D+00 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00418 0.00489 0.00817 0.01817 Eigenvalues --- 0.01986 0.02087 0.02446 0.02814 0.04855 Eigenvalues --- 0.05430 0.06859 0.06870 0.07016 0.07092 Eigenvalues --- 0.10701 0.12003 0.12438 0.14484 0.15266 Eigenvalues --- 0.15917 0.15998 0.16011 0.16033 0.16158 Eigenvalues --- 0.16262 0.16379 0.16677 0.21325 0.22071 Eigenvalues --- 0.23684 0.28393 0.29168 0.30142 0.31586 Eigenvalues --- 0.32503 0.33420 0.33855 0.33967 0.34102 Eigenvalues --- 0.34143 0.34270 0.34487 0.34775 0.34815 Eigenvalues --- 0.35034 0.35052 0.35383 0.36998 0.51326 Eigenvalues --- 0.56250 0.76028 1.454561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.50437791D-06 EMin= 3.42978184D-03 Quartic linear search produced a step of 0.10730. Iteration 1 RMS(Cart)= 0.01107907 RMS(Int)= 0.00003122 Iteration 2 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81469 0.00057 -0.00054 0.00030 -0.00024 2.81445 R2 3.78512 -0.06128 0.00000 0.00000 -0.00000 3.78512 R3 2.86809 0.00004 -0.00033 0.00036 0.00003 2.86813 R4 2.07174 -0.00003 -0.00018 -0.00003 -0.00021 2.07153 R5 2.54012 -0.00065 -0.00009 0.00023 0.00013 2.54025 R6 2.06422 -0.00000 0.00009 -0.00004 0.00005 2.06427 R7 2.76505 -0.00153 -0.00037 -0.00008 -0.00046 2.76459 R8 2.05686 0.00001 0.00001 0.00002 0.00004 2.05690 R9 2.54101 -0.00087 -0.00010 0.00028 0.00018 2.54119 R10 2.05704 0.00001 0.00002 0.00002 0.00004 2.05708 R11 2.82371 0.00037 -0.00046 -0.00004 -0.00050 2.82321 R12 2.06502 0.00000 0.00011 -0.00005 0.00007 2.06508 R13 2.87469 -0.00000 -0.00045 0.00030 -0.00015 2.87455 R14 2.06707 -0.00002 -0.00008 0.00005 -0.00003 2.06704 R15 2.06954 0.00001 -0.00001 -0.00004 -0.00005 2.06948 R16 2.07880 -0.00000 0.00010 -0.00005 0.00005 2.07885 R17 2.07027 0.00001 -0.00001 0.00002 0.00001 2.07028 R18 2.06980 0.00000 -0.00003 0.00000 -0.00002 2.06978 R19 2.07056 0.00000 0.00001 0.00001 0.00001 2.07057 R20 2.07880 0.00001 0.00008 -0.00007 0.00002 2.07882 A1 2.01439 0.00003 0.00054 -0.00029 0.00025 2.01464 A2 1.93295 0.00004 0.00085 -0.00071 0.00012 1.93307 A3 1.93928 -0.00000 0.00079 -0.00066 0.00012 1.93940 A4 2.16439 -0.00245 0.00024 0.00049 0.00072 2.16511 A5 2.03965 0.00125 -0.00008 -0.00036 -0.00043 2.03922 A6 2.07875 0.00121 -0.00015 -0.00013 -0.00027 2.07849 A7 2.16838 -0.00465 0.00008 0.00035 0.00040 2.16878 A8 2.07835 0.00230 -0.00003 -0.00017 -0.00019 2.07817 A9 2.03564 0.00234 -0.00009 -0.00025 -0.00033 2.03531 A10 2.17294 -0.00485 0.00008 0.00040 0.00045 2.17339 A11 2.03644 0.00239 -0.00008 -0.00024 -0.00032 2.03613 A12 2.07116 0.00248 -0.00007 -0.00024 -0.00029 2.07087 A13 2.18325 -0.00296 0.00041 0.00065 0.00105 2.18429 A14 2.06935 0.00145 -0.00022 -0.00018 -0.00040 2.06895 A15 2.02682 0.00153 -0.00016 -0.00036 -0.00051 2.02632 A16 1.98053 0.00014 0.00098 -0.00020 0.00076 1.98130 A17 1.95194 -0.00001 0.00045 -0.00048 -0.00004 1.95190 A18 1.94261 0.00000 0.00062 -0.00071 -0.00009 1.94252 A19 1.94952 0.00000 -0.00004 -0.00005 -0.00009 1.94943 A20 1.92938 -0.00002 0.00005 -0.00006 -0.00001 1.92936 A21 1.93986 0.00001 0.00012 0.00020 0.00032 1.94018 A22 1.87659 0.00000 -0.00004 0.00002 -0.00002 1.87657 A23 1.89315 -0.00001 -0.00002 -0.00016 -0.00018 1.89297 A24 1.87244 0.00001 -0.00009 0.00006 -0.00003 1.87241 A25 1.94830 0.00002 0.00002 0.00019 0.00022 1.94852 A26 1.94910 -0.00002 -0.00002 -0.00012 -0.00014 1.94896 A27 1.92849 0.00002 0.00004 -0.00003 0.00001 1.92851 A28 1.88789 -0.00001 0.00003 -0.00007 -0.00004 1.88785 A29 1.87507 -0.00001 -0.00003 -0.00006 -0.00010 1.87497 A30 1.87166 0.00000 -0.00005 0.00008 0.00003 1.87170 D1 2.57655 -0.00020 -0.00289 -0.00168 -0.00458 2.57197 D2 -0.59569 0.00024 -0.00210 -0.00143 -0.00353 -0.59922 D3 -1.48420 -0.00014 -0.00063 -0.00347 -0.00410 -1.48831 D4 1.62674 0.00030 0.00016 -0.00322 -0.00306 1.62368 D5 3.12072 0.00004 -0.00004 -0.00406 -0.00410 3.11661 D6 -1.04652 0.00003 -0.00000 -0.00410 -0.00410 -1.05062 D7 1.03521 0.00003 -0.00005 -0.00409 -0.00413 1.03108 D8 0.90147 -0.00004 -0.00234 -0.00224 -0.00458 0.89689 D9 3.01741 -0.00005 -0.00230 -0.00228 -0.00458 3.01284 D10 -1.18404 -0.00005 -0.00234 -0.00227 -0.00461 -1.18865 D11 -0.10236 0.00053 -0.00104 -0.00245 -0.00349 -0.10585 D12 3.08418 0.00084 0.00022 -0.00058 -0.00036 3.08382 D13 3.07052 0.00008 -0.00185 -0.00270 -0.00455 3.06597 D14 -0.02613 0.00040 -0.00059 -0.00083 -0.00142 -0.02755 D15 -0.19996 0.00104 0.00134 0.00449 0.00584 -0.19412 D16 3.02084 0.00078 0.00241 0.00578 0.00819 3.02902 D17 2.89769 0.00074 0.00011 0.00266 0.00278 2.90047 D18 -0.16470 0.00048 0.00118 0.00395 0.00513 -0.15956 D19 0.02837 0.00047 0.00182 0.00367 0.00550 0.03387 D20 -3.01619 0.00014 0.00148 0.00223 0.00371 -3.01247 D21 3.08930 0.00072 0.00074 0.00237 0.00310 3.09240 D22 0.04474 0.00039 0.00039 0.00093 0.00132 0.04606 D23 -1.88598 -0.00013 -0.00475 -0.01056 -0.01532 -1.90130 D24 2.18196 -0.00024 -0.00677 -0.00903 -0.01579 2.16616 D25 1.16070 0.00020 -0.00442 -0.00915 -0.01357 1.14713 D26 -1.05455 0.00009 -0.00643 -0.00761 -0.01405 -1.06860 D27 -3.10899 -0.00005 -0.00098 0.00072 -0.00026 -3.10925 D28 -1.02017 -0.00005 -0.00102 0.00066 -0.00036 -1.02053 D29 1.05714 -0.00005 -0.00102 0.00082 -0.00020 1.05695 D30 -0.88885 0.00005 0.00093 -0.00069 0.00024 -0.88862 D31 1.19996 0.00005 0.00089 -0.00075 0.00014 1.20010 D32 -3.00591 0.00005 0.00089 -0.00059 0.00030 -3.00561 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.034073 0.001800 NO RMS Displacement 0.011077 0.001200 NO Predicted change in Energy=-4.420409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176210 0.123974 0.054838 2 6 0 -0.036495 0.285964 1.528737 3 6 0 1.136532 0.237502 2.183451 4 6 0 2.414500 -0.105422 1.559394 5 6 0 2.545872 -0.616511 0.322522 6 6 0 1.420177 -0.877031 -0.624532 7 6 0 1.127054 -2.355883 -0.826917 8 1 0 0.319875 -2.513309 -1.550087 9 1 0 2.018086 -2.877659 -1.206379 10 1 0 0.845896 -2.836151 0.116754 11 1 0 1.566573 -0.366518 -1.580778 12 1 0 3.534282 -0.951197 -0.001875 13 1 0 3.303760 -0.002266 2.178693 14 1 0 1.151334 0.420483 3.256325 15 1 0 -0.951499 0.482094 2.092264 16 6 0 -1.458966 -0.541578 -0.408991 17 1 0 -1.508368 -0.606336 -1.501237 18 1 0 -1.559630 -1.553840 -0.001869 19 1 0 -2.334523 0.033498 -0.073093 20 1 0 -0.019745 1.080285 -0.457662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489342 0.000000 3 C 2.503433 1.344244 0.000000 4 C 3.004678 2.482237 1.462958 0.000000 5 C 2.833673 2.989655 2.485686 1.344739 0.000000 6 C 2.003000 2.847985 3.034371 2.520633 1.493978 7 C 2.936951 3.725897 3.973418 3.523716 2.521838 8 H 3.126843 4.176373 4.708843 4.455811 3.472689 9 H 3.926246 4.659472 4.687464 3.935981 2.780088 10 H 3.132232 3.538350 3.715246 3.463902 2.803401 11 H 2.439901 3.558742 3.836561 3.263102 2.155012 12 H 3.863542 4.077228 3.455121 2.099240 1.092796 13 H 4.078835 3.415088 2.180457 1.088557 2.096918 14 H 3.478478 2.100855 1.088466 2.179848 3.409882 15 H 2.209168 1.092365 2.104284 3.458189 4.070690 16 C 1.517748 2.542251 3.750244 4.366751 4.071787 17 H 2.174710 3.484731 4.613511 5.000727 4.445566 18 H 2.175345 2.836825 3.905614 4.508787 4.223619 19 H 2.163993 2.812566 4.145097 5.023696 4.939359 20 H 1.096206 2.139394 3.003787 3.376382 3.173356 6 7 8 9 10 6 C 0.000000 7 C 1.521145 0.000000 8 H 2.178239 1.095124 0.000000 9 H 2.167615 1.100082 1.770538 0.000000 10 H 2.171970 1.095547 1.777437 1.768172 0.000000 11 H 1.093829 2.172338 2.482722 2.578734 3.082219 12 H 2.205139 2.906644 3.894813 2.731472 3.285505 13 H 3.488720 4.394457 5.395620 4.623804 4.280607 14 H 4.100838 4.937779 5.692105 5.616470 4.533857 15 H 3.853965 4.571226 4.884215 5.566635 4.259580 16 C 2.906623 3.186513 2.890347 4.264152 3.294520 17 H 3.068919 3.234358 2.642235 4.204964 3.623883 18 H 3.118498 2.922712 2.617269 4.000424 2.728543 19 H 3.902681 4.273161 3.964034 5.357646 4.287888 20 H 2.435633 3.641255 3.771293 4.514272 4.051883 11 12 13 14 15 11 H 0.000000 12 H 2.589723 0.000000 13 H 4.157418 2.389244 0.000000 14 H 4.918268 4.263310 2.443961 0.000000 15 H 4.533438 5.153830 4.283609 2.404317 0.000000 16 C 3.249248 5.026535 5.447066 4.601496 2.749855 17 H 3.085303 5.272128 6.087969 5.546419 3.795791 18 H 3.698084 5.129436 5.551108 4.675799 2.983327 19 H 4.201389 5.951265 6.071413 4.835905 2.608211 20 H 2.423021 4.118951 4.378124 3.949742 2.779949 16 17 18 19 20 16 C 0.000000 17 H 1.095279 0.000000 18 H 1.095699 1.774400 0.000000 19 H 1.100063 1.769608 1.767816 0.000000 20 H 2.168909 2.479866 3.085061 2.569407 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): 2.4814959 2.0826927 1.2747375 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 357.2064155970 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000253 0.000663 0.000492 Rot= 1.000000 0.000196 0.000024 0.000027 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) = -312.005634852 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.049823747 -0.031336662 -0.021215143 2 6 -0.000073215 -0.000001946 -0.000059983 3 6 0.000074228 0.000021781 0.000000562 4 6 0.000003160 0.000037751 0.000063227 5 6 0.000019677 -0.000092999 -0.000066244 6 6 -0.049786001 0.031427530 0.021250522 7 6 0.000003883 -0.000022821 -0.000006342 8 1 0.000004841 -0.000015814 -0.000000809 9 1 -0.000004900 0.000006238 0.000003772 10 1 -0.000003923 -0.000002552 0.000000389 11 1 -0.000009885 0.000009853 0.000019148 12 1 0.000001190 -0.000025395 0.000015745 13 1 0.000005028 -0.000005585 -0.000018614 14 1 -0.000004765 0.000012386 -0.000002082 15 1 0.000007243 -0.000025082 0.000006122 16 6 -0.000073896 0.000035748 0.000018593 17 1 0.000003803 -0.000002256 0.000002524 18 1 -0.000004499 0.000007426 -0.000000985 19 1 -0.000006605 -0.000008467 -0.000004275 20 1 0.000020891 -0.000019135 -0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.049823747 RMS 0.011425440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060923111 RMS 0.006815127 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= -5.22D-06 DEPred=-4.42D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 6.4654D-01 1.0689D-01 Trust test= 1.18D+00 RLast= 3.56D-02 DXMaxT set to 3.84D-01 ITU= 1 1 0 Eigenvalues --- 0.00323 0.00386 0.00487 0.00738 0.01821 Eigenvalues --- 0.01985 0.02087 0.02424 0.02811 0.04863 Eigenvalues --- 0.05807 0.06859 0.06870 0.07017 0.07096 Eigenvalues --- 0.10694 0.12006 0.12437 0.14494 0.15284 Eigenvalues --- 0.15916 0.15999 0.16011 0.16049 0.16158 Eigenvalues --- 0.16262 0.16380 0.16681 0.21325 0.22080 Eigenvalues --- 0.23583 0.28382 0.29291 0.30250 0.31639 Eigenvalues --- 0.32799 0.33422 0.33859 0.33968 0.34102 Eigenvalues --- 0.34143 0.34272 0.34487 0.34775 0.34860 Eigenvalues --- 0.35034 0.35055 0.35603 0.37008 0.51296 Eigenvalues --- 0.55876 0.73425 1.438941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.55004238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52542 -0.52542 Iteration 1 RMS(Cart)= 0.00604732 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81445 0.00052 -0.00013 -0.00010 -0.00023 2.81422 R2 3.78512 -0.06092 -0.00000 0.00000 0.00000 3.78512 R3 2.86813 0.00005 0.00002 0.00015 0.00016 2.86829 R4 2.07153 -0.00001 -0.00011 0.00002 -0.00009 2.07144 R5 2.54025 -0.00074 0.00007 0.00004 0.00011 2.54036 R6 2.06427 -0.00001 0.00003 -0.00003 -0.00000 2.06427 R7 2.76459 -0.00152 -0.00024 0.00004 -0.00020 2.76439 R8 2.05690 0.00000 0.00002 -0.00001 0.00001 2.05691 R9 2.54119 -0.00095 0.00009 -0.00001 0.00009 2.54127 R10 2.05708 -0.00001 0.00002 -0.00003 -0.00002 2.05706 R11 2.82321 0.00039 -0.00026 -0.00005 -0.00031 2.82289 R12 2.06508 0.00000 0.00003 -0.00000 0.00003 2.06512 R13 2.87455 0.00003 -0.00008 0.00024 0.00016 2.87471 R14 2.06704 -0.00001 -0.00002 0.00001 -0.00001 2.06703 R15 2.06948 -0.00000 -0.00003 0.00001 -0.00002 2.06947 R16 2.07885 -0.00001 0.00003 -0.00004 -0.00001 2.07884 R17 2.07028 0.00000 0.00001 -0.00000 0.00001 2.07029 R18 2.06978 -0.00000 -0.00001 -0.00001 -0.00002 2.06975 R19 2.07057 -0.00001 0.00001 -0.00001 -0.00001 2.07057 R20 2.07882 -0.00000 0.00001 -0.00004 -0.00003 2.07879 A1 2.01464 -0.00007 0.00013 -0.00027 -0.00014 2.01451 A2 1.93307 0.00004 0.00006 -0.00034 -0.00028 1.93279 A3 1.93940 -0.00001 0.00006 -0.00025 -0.00019 1.93921 A4 2.16511 -0.00246 0.00038 0.00004 0.00042 2.16553 A5 2.03922 0.00125 -0.00023 -0.00001 -0.00024 2.03898 A6 2.07849 0.00122 -0.00014 -0.00003 -0.00017 2.07832 A7 2.16878 -0.00467 0.00021 0.00013 0.00033 2.16911 A8 2.07817 0.00229 -0.00010 -0.00016 -0.00025 2.07791 A9 2.03531 0.00236 -0.00017 0.00002 -0.00015 2.03515 A10 2.17339 -0.00485 0.00024 -0.00008 0.00015 2.17354 A11 2.03613 0.00240 -0.00017 0.00015 -0.00001 2.03612 A12 2.07087 0.00245 -0.00015 -0.00009 -0.00024 2.07063 A13 2.18429 -0.00288 0.00055 -0.00002 0.00052 2.18482 A14 2.06895 0.00142 -0.00021 0.00007 -0.00013 2.06881 A15 2.02632 0.00147 -0.00027 -0.00006 -0.00033 2.02599 A16 1.98130 -0.00004 0.00040 -0.00045 -0.00005 1.98125 A17 1.95190 0.00001 -0.00002 -0.00029 -0.00031 1.95160 A18 1.94252 0.00002 -0.00005 -0.00015 -0.00019 1.94232 A19 1.94943 0.00002 -0.00005 0.00019 0.00014 1.94957 A20 1.92936 -0.00001 -0.00001 -0.00008 -0.00009 1.92928 A21 1.94018 0.00000 0.00017 -0.00003 0.00014 1.94033 A22 1.87657 -0.00001 -0.00001 -0.00002 -0.00003 1.87654 A23 1.89297 -0.00001 -0.00009 -0.00004 -0.00013 1.89284 A24 1.87241 0.00000 -0.00002 -0.00004 -0.00005 1.87236 A25 1.94852 -0.00001 0.00011 -0.00009 0.00002 1.94854 A26 1.94896 0.00000 -0.00007 0.00013 0.00006 1.94902 A27 1.92851 0.00002 0.00001 -0.00006 -0.00006 1.92845 A28 1.88785 -0.00000 -0.00002 -0.00002 -0.00004 1.88781 A29 1.87497 -0.00000 -0.00005 0.00004 -0.00001 1.87497 A30 1.87170 -0.00001 0.00002 0.00001 0.00002 1.87172 D1 2.57197 -0.00011 -0.00240 0.00072 -0.00168 2.57029 D2 -0.59922 0.00025 -0.00186 0.00066 -0.00120 -0.60042 D3 -1.48831 -0.00015 -0.00216 -0.00016 -0.00231 -1.49062 D4 1.62368 0.00022 -0.00161 -0.00022 -0.00182 1.62186 D5 3.11661 -0.00000 -0.00216 0.00066 -0.00150 3.11511 D6 -1.05062 -0.00001 -0.00215 0.00066 -0.00150 -1.05212 D7 1.03108 -0.00000 -0.00217 0.00070 -0.00147 1.02961 D8 0.89689 0.00001 -0.00241 0.00158 -0.00082 0.89606 D9 3.01284 0.00001 -0.00240 0.00158 -0.00082 3.01201 D10 -1.18865 0.00001 -0.00242 0.00163 -0.00079 -1.18944 D11 -0.10585 0.00047 -0.00183 -0.00041 -0.00224 -0.10808 D12 3.08382 0.00072 -0.00019 -0.00011 -0.00030 3.08352 D13 3.06597 0.00010 -0.00239 -0.00034 -0.00273 3.06324 D14 -0.02755 0.00035 -0.00075 -0.00005 -0.00080 -0.02834 D15 -0.19412 0.00088 0.00307 0.00054 0.00361 -0.19052 D16 3.02902 0.00064 0.00430 0.00084 0.00514 3.03417 D17 2.90047 0.00063 0.00146 0.00025 0.00171 2.90218 D18 -0.15956 0.00040 0.00270 0.00055 0.00325 -0.15632 D19 0.03387 0.00032 0.00289 0.00005 0.00294 0.03680 D20 -3.01247 0.00007 0.00195 0.00022 0.00217 -3.01030 D21 3.09240 0.00055 0.00163 -0.00025 0.00138 3.09379 D22 0.04606 0.00031 0.00069 -0.00007 0.00062 0.04668 D23 -1.90130 -0.00013 -0.00805 -0.00066 -0.00871 -1.91001 D24 2.16616 -0.00013 -0.00830 0.00016 -0.00814 2.15802 D25 1.14713 0.00011 -0.00713 -0.00083 -0.00796 1.13917 D26 -1.06860 0.00011 -0.00738 -0.00001 -0.00739 -1.07599 D27 -3.10925 0.00001 -0.00014 0.00074 0.00060 -3.10865 D28 -1.02053 0.00001 -0.00019 0.00078 0.00059 -1.01994 D29 1.05695 0.00000 -0.00010 0.00067 0.00056 1.05751 D30 -0.88862 0.00000 0.00012 -0.00015 -0.00003 -0.88864 D31 1.20010 0.00000 0.00007 -0.00010 -0.00003 1.20007 D32 -3.00561 -0.00000 0.00016 -0.00022 -0.00006 -3.00567 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.019097 0.001800 NO RMS Displacement 0.006047 0.001200 NO Predicted change in Energy=-9.583290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176624 0.123038 0.054980 2 6 0 -0.036163 0.290212 1.528108 3 6 0 1.136861 0.243058 2.183038 4 6 0 2.414219 -0.105861 1.561305 5 6 0 2.545366 -0.620543 0.325851 6 6 0 1.420956 -0.876534 -0.623698 7 6 0 1.127549 -2.354490 -0.832743 8 1 0 0.321706 -2.508729 -1.558072 9 1 0 2.019115 -2.875016 -1.212647 10 1 0 0.844388 -2.838658 0.108337 11 1 0 1.569400 -0.362346 -1.577651 12 1 0 3.532681 -0.961302 0.004402 13 1 0 3.302979 -0.005653 2.181791 14 1 0 1.151589 0.430273 3.255185 15 1 0 -0.950947 0.488800 2.091126 16 6 0 -1.459329 -0.545050 -0.405615 17 1 0 -1.510170 -0.612335 -1.497630 18 1 0 -1.558341 -1.556508 0.003893 19 1 0 -2.335028 0.029841 -0.069819 20 1 0 -0.021705 1.077901 -0.460581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489222 0.000000 3 C 2.503653 1.344300 0.000000 4 C 3.005641 2.482408 1.462853 0.000000 5 C 2.834698 2.989848 2.485727 1.344785 0.000000 6 C 2.003000 2.848642 3.035122 2.520863 1.493811 7 C 2.937186 3.731259 3.980236 3.527509 2.521729 8 H 3.126735 4.181704 4.715158 4.459025 3.472618 9 H 3.926382 4.664180 4.693765 3.939434 2.779669 10 H 3.133202 3.546963 3.726513 3.470399 2.803689 11 H 2.439197 3.556600 3.833586 3.260759 2.154645 12 H 3.864880 4.077330 3.454981 2.099211 1.092812 13 H 4.080138 3.415364 2.180350 1.088549 2.096803 14 H 3.478485 2.100754 1.088469 2.179656 3.409960 15 H 2.208903 1.092363 2.104229 3.458132 4.070755 16 C 1.517834 2.542115 3.749992 4.366467 4.071648 17 H 2.174792 3.484592 4.613653 5.001443 4.446631 18 H 2.175461 2.837363 3.905281 4.506788 4.221385 19 H 2.164017 2.811751 4.144254 5.023378 4.939413 20 H 1.096159 2.139052 3.004655 3.379799 3.176954 6 7 8 9 10 6 C 0.000000 7 C 1.521230 0.000000 8 H 2.178409 1.095114 0.000000 9 H 2.167622 1.100075 1.770503 0.000000 10 H 2.172150 1.095550 1.777348 1.768136 0.000000 11 H 1.093824 2.172270 2.482758 2.578562 3.082259 12 H 2.204785 2.902834 3.891814 2.726607 3.280578 13 H 3.488727 4.397380 5.398144 4.626420 4.286001 14 H 4.101955 4.946376 5.700340 5.624860 4.547849 15 H 3.854910 4.577495 4.890959 5.572382 4.269269 16 C 2.907487 3.185663 2.890723 4.263756 3.291184 17 H 3.070026 3.230285 2.637373 4.201999 3.616571 18 H 3.119687 2.924165 2.623173 4.002077 2.725421 19 H 3.903296 4.272766 3.964527 5.357501 4.285873 20 H 2.434685 3.638763 3.766475 4.511774 4.051323 11 12 13 14 15 11 H 0.000000 12 H 2.591547 0.000000 13 H 4.155230 2.388944 0.000000 14 H 4.915192 4.263059 2.443498 0.000000 15 H 4.531724 5.153653 4.283526 2.403980 0.000000 16 C 3.252729 5.026086 5.446577 4.601044 2.749730 17 H 3.090737 5.273351 6.088729 5.546282 3.795313 18 H 3.702711 5.125697 5.548047 4.675673 2.984754 19 H 4.203800 5.951293 6.071090 4.834511 2.606915 20 H 2.419457 4.124102 4.382892 3.950057 2.778801 16 17 18 19 20 16 C 0.000000 17 H 1.095266 0.000000 18 H 1.095696 1.774361 0.000000 19 H 1.100049 1.769584 1.767818 0.000000 20 H 2.168813 2.479496 3.084979 2.569550 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): 2.4797954 2.0837083 1.2731903 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 357.1660484913 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000049 0.000287 0.000235 Rot= 1.000000 0.000096 -0.000001 -0.000004 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) = -312.005635917 A.U. after 9 cycles NFock= 9 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 0.049779609 -0.031177917 -0.021161362 2 6 -0.000020831 -0.000006967 -0.000035690 3 6 0.000031761 0.000007178 0.000004886 4 6 0.000005616 0.000003785 0.000024367 5 6 0.000006929 -0.000032966 -0.000021042 6 6 -0.049779392 0.031198722 0.021181483 7 6 0.000013506 -0.000006036 -0.000004005 8 1 0.000005296 -0.000005571 -0.000000557 9 1 0.000000601 0.000001465 0.000000325 10 1 -0.000001350 0.000003655 0.000001283 11 1 -0.000005281 0.000000510 0.000004816 12 1 0.000002099 -0.000003983 0.000001319 13 1 0.000001300 0.000000469 -0.000007552 14 1 -0.000002368 0.000004853 -0.000000950 15 1 0.000003507 -0.000009056 0.000006219 16 6 -0.000033608 0.000019782 0.000007546 17 1 0.000002041 -0.000001685 -0.000000341 18 1 -0.000000215 0.000006639 0.000002475 19 1 -0.000002670 -0.000002270 -0.000001680 20 1 -0.000006550 -0.000000605 -0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.049779609 RMS 0.011400209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060816341 RMS 0.006802816 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= -1.07D-06 DEPred=-9.58D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 6.4654D-01 5.7390D-02 Trust test= 1.11D+00 RLast= 1.91D-02 DXMaxT set to 3.84D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00324 0.00383 0.00485 0.00703 0.01817 Eigenvalues --- 0.01982 0.02088 0.02413 0.02813 0.04850 Eigenvalues --- 0.05447 0.06858 0.06868 0.07017 0.07093 Eigenvalues --- 0.10677 0.12009 0.12430 0.14483 0.15256 Eigenvalues --- 0.15915 0.16001 0.16012 0.16045 0.16161 Eigenvalues --- 0.16265 0.16379 0.16679 0.21300 0.22081 Eigenvalues --- 0.23442 0.28375 0.29133 0.30144 0.31527 Eigenvalues --- 0.32538 0.33431 0.33841 0.33968 0.34102 Eigenvalues --- 0.34141 0.34271 0.34489 0.34776 0.34821 Eigenvalues --- 0.35035 0.35048 0.35414 0.36980 0.51206 Eigenvalues --- 0.55567 0.72669 1.400571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.94999118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52281 -0.67700 0.15419 Iteration 1 RMS(Cart)= 0.00143147 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81422 0.00052 -0.00008 0.00002 -0.00006 2.81416 R2 3.78512 -0.06082 0.00000 0.00000 -0.00000 3.78512 R3 2.86829 0.00002 0.00008 -0.00002 0.00006 2.86835 R4 2.07144 -0.00000 -0.00001 -0.00000 -0.00001 2.07143 R5 2.54036 -0.00081 0.00004 0.00003 0.00007 2.54043 R6 2.06427 -0.00000 -0.00001 0.00001 -0.00000 2.06427 R7 2.76439 -0.00152 -0.00003 -0.00003 -0.00007 2.76433 R8 2.05691 0.00000 -0.00000 0.00001 0.00000 2.05691 R9 2.54127 -0.00094 0.00002 0.00002 0.00004 2.54131 R10 2.05706 -0.00000 -0.00001 0.00000 -0.00001 2.05705 R11 2.82289 0.00044 -0.00009 0.00000 -0.00009 2.82281 R12 2.06512 0.00000 0.00001 0.00000 0.00001 2.06513 R13 2.87471 0.00000 0.00011 -0.00007 0.00004 2.87474 R14 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 R15 2.06947 -0.00000 -0.00000 -0.00001 -0.00001 2.06946 R16 2.07884 -0.00000 -0.00001 0.00001 -0.00000 2.07884 R17 2.07029 -0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.06975 0.00000 -0.00001 0.00001 0.00000 2.06975 R19 2.07057 -0.00001 -0.00000 -0.00001 -0.00001 2.07055 R20 2.07879 0.00000 -0.00002 0.00000 -0.00001 2.07878 A1 2.01451 -0.00003 -0.00011 0.00008 -0.00003 2.01448 A2 1.93279 0.00002 -0.00017 0.00007 -0.00010 1.93269 A3 1.93921 -0.00001 -0.00012 -0.00006 -0.00017 1.93903 A4 2.16553 -0.00251 0.00011 0.00005 0.00016 2.16569 A5 2.03898 0.00127 -0.00006 0.00003 -0.00003 2.03895 A6 2.07832 0.00125 -0.00005 -0.00008 -0.00013 2.07819 A7 2.16911 -0.00472 0.00011 -0.00001 0.00010 2.16921 A8 2.07791 0.00233 -0.00010 0.00001 -0.00010 2.07781 A9 2.03515 0.00238 -0.00003 0.00001 -0.00003 2.03513 A10 2.17354 -0.00482 0.00001 -0.00005 -0.00003 2.17350 A11 2.03612 0.00238 0.00004 0.00001 0.00005 2.03617 A12 2.07063 0.00244 -0.00008 0.00004 -0.00004 2.07059 A13 2.18482 -0.00280 0.00011 0.00000 0.00012 2.18494 A14 2.06881 0.00139 -0.00001 0.00000 -0.00001 2.06880 A15 2.02599 0.00142 -0.00009 -0.00000 -0.00010 2.02589 A16 1.98125 -0.00004 -0.00014 -0.00002 -0.00016 1.98108 A17 1.95160 0.00001 -0.00015 0.00008 -0.00007 1.95153 A18 1.94232 0.00001 -0.00009 0.00001 -0.00008 1.94225 A19 1.94957 0.00001 0.00009 -0.00001 0.00008 1.94965 A20 1.92928 -0.00000 -0.00004 0.00000 -0.00004 1.92923 A21 1.94033 -0.00001 0.00003 -0.00004 -0.00002 1.94031 A22 1.87654 -0.00000 -0.00001 0.00001 -0.00000 1.87654 A23 1.89284 -0.00000 -0.00004 0.00002 -0.00002 1.89282 A24 1.87236 0.00000 -0.00002 0.00003 0.00001 1.87236 A25 1.94854 -0.00000 -0.00002 0.00003 0.00001 1.94855 A26 1.94902 -0.00000 0.00005 -0.00007 -0.00001 1.94901 A27 1.92845 0.00001 -0.00003 0.00000 -0.00003 1.92842 A28 1.88781 0.00000 -0.00002 0.00001 -0.00000 1.88781 A29 1.87497 -0.00000 0.00001 0.00000 0.00002 1.87498 A30 1.87172 -0.00000 0.00001 0.00002 0.00002 1.87174 D1 2.57029 -0.00013 -0.00017 0.00015 -0.00002 2.57027 D2 -0.60042 0.00020 -0.00008 0.00024 0.00016 -0.60026 D3 -1.49062 -0.00015 -0.00058 0.00021 -0.00037 -1.49098 D4 1.62186 0.00017 -0.00048 0.00029 -0.00019 1.62167 D5 3.11511 -0.00000 -0.00015 0.00022 0.00007 3.11519 D6 -1.05212 -0.00000 -0.00015 0.00022 0.00006 -1.05206 D7 1.02961 -0.00000 -0.00013 0.00019 0.00006 1.02968 D8 0.89606 0.00001 0.00028 0.00011 0.00038 0.89644 D9 3.01201 0.00001 0.00028 0.00010 0.00037 3.01239 D10 -1.18944 0.00001 0.00030 0.00008 0.00037 -1.18907 D11 -0.10808 0.00040 -0.00063 -0.00010 -0.00073 -0.10881 D12 3.08352 0.00063 -0.00010 -0.00003 -0.00013 3.08339 D13 3.06324 0.00007 -0.00073 -0.00018 -0.00091 3.06233 D14 -0.02834 0.00030 -0.00020 -0.00012 -0.00032 -0.02866 D15 -0.19052 0.00076 0.00099 -0.00005 0.00094 -0.18958 D16 3.03417 0.00054 0.00143 -0.00011 0.00131 3.03548 D17 2.90218 0.00054 0.00047 -0.00011 0.00035 2.90254 D18 -0.15632 0.00032 0.00091 -0.00018 0.00073 -0.15559 D19 0.03680 0.00022 0.00069 0.00008 0.00076 0.03757 D20 -3.01030 0.00003 0.00056 0.00001 0.00057 -3.00973 D21 3.09379 0.00044 0.00024 0.00014 0.00039 3.09417 D22 0.04668 0.00025 0.00012 0.00008 0.00020 0.04688 D23 -1.91001 -0.00011 -0.00219 -0.00008 -0.00227 -1.91228 D24 2.15802 -0.00010 -0.00182 -0.00015 -0.00197 2.15605 D25 1.13917 0.00008 -0.00207 -0.00001 -0.00208 1.13709 D26 -1.07599 0.00009 -0.00170 -0.00009 -0.00178 -1.07777 D27 -3.10865 0.00001 0.00035 0.00022 0.00057 -3.10808 D28 -1.01994 0.00001 0.00037 0.00023 0.00059 -1.01935 D29 1.05751 0.00001 0.00033 0.00023 0.00056 1.05807 D30 -0.88864 -0.00000 -0.00005 0.00033 0.00028 -0.88837 D31 1.20007 -0.00000 -0.00004 0.00034 0.00030 1.20037 D32 -3.00567 -0.00000 -0.00008 0.00034 0.00027 -3.00540 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004687 0.001800 NO RMS Displacement 0.001432 0.001200 NO Predicted change in Energy=-8.858890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176824 0.122728 0.054997 2 6 0 -0.036069 0.291047 1.527936 3 6 0 1.137008 0.244356 2.182880 4 6 0 2.414224 -0.105953 1.561721 5 6 0 2.545248 -0.621530 0.326606 6 6 0 1.421105 -0.876421 -0.623481 7 6 0 1.127912 -2.354212 -0.834123 8 1 0 0.322664 -2.507894 -1.560225 9 1 0 2.019829 -2.874321 -1.213773 10 1 0 0.844028 -2.839241 0.106297 11 1 0 1.570003 -0.361365 -1.576894 12 1 0 3.532264 -0.963783 0.005806 13 1 0 3.302886 -0.006410 2.182444 14 1 0 1.151693 0.432569 3.254855 15 1 0 -0.950770 0.489972 2.090968 16 6 0 -1.459695 -0.545669 -0.404793 17 1 0 -1.510759 -0.613891 -1.496739 18 1 0 -1.558690 -1.556764 0.005602 19 1 0 -2.335263 0.029591 -0.069305 20 1 0 -0.022290 1.077289 -0.461222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489191 0.000000 3 C 2.503764 1.344337 0.000000 4 C 3.006001 2.482476 1.462818 0.000000 5 C 2.835026 2.989848 2.485689 1.344803 0.000000 6 C 2.003000 2.848672 3.035212 2.520915 1.493765 7 C 2.937364 3.732502 3.981827 3.528362 2.521571 8 H 3.127077 4.183240 4.716871 4.459876 3.472518 9 H 3.926496 4.665108 4.694973 3.939895 2.779191 10 H 3.133374 3.548849 3.729155 3.471979 2.803734 11 H 2.439020 3.555991 3.832790 3.260192 2.154554 12 H 3.865263 4.077313 3.454924 2.099228 1.092817 13 H 4.080575 3.415477 2.180347 1.088543 2.096789 14 H 3.478513 2.100728 1.088472 2.179609 3.409950 15 H 2.208855 1.092362 2.104184 3.458095 4.070695 16 C 1.517867 2.542094 3.750074 4.366667 4.071888 17 H 2.174828 3.484578 4.613768 5.001767 4.447003 18 H 2.175474 2.837301 3.905299 4.506707 4.221376 19 H 2.164020 2.811730 4.144288 5.023569 4.939645 20 H 1.096152 2.138952 3.004833 3.380674 3.177878 6 7 8 9 10 6 C 0.000000 7 C 1.521249 0.000000 8 H 2.178478 1.095110 0.000000 9 H 2.167607 1.100074 1.770499 0.000000 10 H 2.172154 1.095551 1.777331 1.768141 0.000000 11 H 1.093823 2.172232 2.482684 2.578594 3.082213 12 H 2.204683 2.901669 3.890792 2.724883 3.279337 13 H 3.488730 4.397996 5.398770 4.626601 4.287342 14 H 4.102137 4.948379 5.702509 5.626528 4.551133 15 H 3.855004 4.578915 4.892857 5.573531 4.271286 16 C 2.907960 3.186042 2.891740 4.264289 3.290718 17 H 3.070395 3.229607 2.636801 4.201745 3.614821 18 H 3.120543 2.925558 2.626015 4.003577 2.725425 19 H 3.903622 4.273295 3.965634 5.358110 4.285899 20 H 2.434481 3.638299 3.765679 4.511297 4.051147 11 12 13 14 15 11 H 0.000000 12 H 2.591971 0.000000 13 H 4.154696 2.388919 0.000000 14 H 4.914378 4.263008 2.443440 0.000000 15 H 4.531257 5.153533 4.283498 2.403805 0.000000 16 C 3.253745 5.026238 5.446722 4.601013 2.749615 17 H 3.092133 5.273722 6.089056 5.546294 3.795227 18 H 3.704320 5.125372 5.547717 4.675603 2.984535 19 H 4.204375 5.951496 6.071276 4.834386 2.606828 20 H 2.418645 4.125402 4.384081 3.950080 2.778614 16 17 18 19 20 16 C 0.000000 17 H 1.095267 0.000000 18 H 1.095690 1.774355 0.000000 19 H 1.100043 1.769589 1.767824 0.000000 20 H 2.168712 2.479501 3.084913 2.569264 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): 2.4792915 2.0838582 1.2727577 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 357.1522581960 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000005 0.000039 0.000058 Rot= 1.000000 0.000019 -0.000005 -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) = -312.005636019 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.049768934 -0.031119927 -0.021136043 2 6 0.000000404 -0.000006879 -0.000012469 3 6 0.000003801 0.000000690 0.000000643 4 6 0.000003350 -0.000000910 -0.000002050 5 6 0.000002513 -0.000001213 0.000000240 6 6 -0.049772388 0.031126967 0.021143594 7 6 0.000002074 -0.000001931 -0.000000139 8 1 0.000000956 -0.000001890 -0.000000527 9 1 0.000000248 -0.000000275 -0.000000145 10 1 0.000000582 0.000000215 -0.000000637 11 1 -0.000004318 0.000002541 0.000003285 12 1 0.000000473 0.000000573 -0.000001067 13 1 0.000000540 0.000000671 -0.000001373 14 1 -0.000001191 0.000000984 -0.000001393 15 1 0.000000412 -0.000000001 0.000001997 16 6 -0.000004610 0.000000103 0.000003420 17 1 0.000001085 0.000000141 0.000001624 18 1 -0.000001267 -0.000000129 0.000001002 19 1 -0.000000550 -0.000000703 0.000000293 20 1 -0.000001047 0.000000971 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.049772388 RMS 0.011391049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060808495 RMS 0.006801860 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= -1.02D-07 DEPred=-8.86D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.95D-03 DXMaxT set to 3.84D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00334 0.00392 0.00473 0.00668 0.01813 Eigenvalues --- 0.01980 0.02088 0.02444 0.02815 0.04853 Eigenvalues --- 0.05300 0.06858 0.06871 0.07016 0.07090 Eigenvalues --- 0.10735 0.12001 0.12371 0.14503 0.15204 Eigenvalues --- 0.15912 0.15993 0.16012 0.16046 0.16168 Eigenvalues --- 0.16268 0.16378 0.16571 0.21112 0.22084 Eigenvalues --- 0.23234 0.28344 0.28648 0.29932 0.31487 Eigenvalues --- 0.32158 0.33435 0.33816 0.33966 0.34102 Eigenvalues --- 0.34143 0.34269 0.34481 0.34685 0.34780 Eigenvalues --- 0.35033 0.35038 0.35171 0.36921 0.51098 Eigenvalues --- 0.55730 0.74895 1.298361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.79665749D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.27735 -0.32209 0.04475 0.00000 Iteration 1 RMS(Cart)= 0.00012989 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 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 2.81416 0.00050 -0.00001 -0.00003 -0.00004 2.81413 R2 3.78512 -0.06081 -0.00000 0.00000 0.00000 3.78512 R3 2.86835 0.00000 0.00001 -0.00001 0.00000 2.86836 R4 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R5 2.54043 -0.00086 0.00001 -0.00001 0.00001 2.54044 R6 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R7 2.76433 -0.00152 -0.00001 0.00000 -0.00001 2.76432 R8 2.05691 -0.00000 0.00000 -0.00000 -0.00000 2.05691 R9 2.54131 -0.00093 0.00001 -0.00001 -0.00000 2.54131 R10 2.05705 -0.00000 -0.00000 0.00000 -0.00000 2.05705 R11 2.82281 0.00047 -0.00001 -0.00000 -0.00001 2.82280 R12 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R13 2.87474 0.00000 0.00000 0.00001 0.00002 2.87476 R14 2.06703 -0.00000 -0.00000 -0.00001 -0.00001 2.06702 R15 2.06946 0.00000 -0.00000 0.00000 0.00000 2.06946 R16 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 R17 2.07029 -0.00000 0.00000 -0.00000 -0.00000 2.07029 R18 2.06975 -0.00000 0.00000 -0.00001 -0.00000 2.06975 R19 2.07055 -0.00000 -0.00000 0.00000 0.00000 2.07055 R20 2.07878 0.00000 -0.00000 0.00000 -0.00000 2.07878 A1 2.01448 -0.00001 -0.00000 0.00000 -0.00000 2.01448 A2 1.93269 0.00000 -0.00001 0.00001 -0.00000 1.93269 A3 1.93903 -0.00000 -0.00004 0.00004 -0.00000 1.93903 A4 2.16569 -0.00257 0.00003 -0.00000 0.00002 2.16572 A5 2.03895 0.00130 0.00000 0.00001 0.00001 2.03896 A6 2.07819 0.00128 -0.00003 -0.00000 -0.00003 2.07816 A7 2.16921 -0.00475 0.00001 0.00000 0.00002 2.16923 A8 2.07781 0.00234 -0.00002 -0.00001 -0.00003 2.07778 A9 2.03513 0.00239 -0.00000 0.00001 0.00001 2.03514 A10 2.17350 -0.00479 -0.00002 -0.00001 -0.00002 2.17348 A11 2.03617 0.00236 0.00001 0.00001 0.00002 2.03619 A12 2.07059 0.00243 -0.00000 0.00001 0.00000 2.07059 A13 2.18494 -0.00276 0.00001 -0.00002 -0.00000 2.18493 A14 2.06880 0.00137 0.00000 0.00001 0.00001 2.06882 A15 2.02589 0.00139 -0.00001 0.00001 -0.00001 2.02588 A16 1.98108 -0.00001 -0.00004 0.00002 -0.00002 1.98106 A17 1.95153 0.00000 -0.00001 -0.00000 -0.00001 1.95152 A18 1.94225 0.00000 -0.00001 0.00002 0.00001 1.94226 A19 1.94965 0.00000 0.00002 0.00001 0.00002 1.94967 A20 1.92923 0.00000 -0.00001 0.00000 -0.00001 1.92923 A21 1.94031 -0.00000 -0.00001 0.00001 -0.00000 1.94031 A22 1.87654 -0.00000 0.00000 -0.00001 -0.00001 1.87653 A23 1.89282 -0.00000 -0.00000 -0.00000 -0.00000 1.89282 A24 1.87236 -0.00000 0.00000 -0.00001 -0.00001 1.87236 A25 1.94855 -0.00000 0.00000 -0.00002 -0.00002 1.94853 A26 1.94901 0.00000 -0.00001 0.00002 0.00002 1.94902 A27 1.92842 0.00000 -0.00001 -0.00000 -0.00001 1.92841 A28 1.88781 0.00000 0.00000 0.00000 0.00000 1.88781 A29 1.87498 0.00000 0.00000 -0.00000 0.00000 1.87498 A30 1.87174 -0.00000 0.00001 0.00000 0.00001 1.87175 D1 2.57027 -0.00015 0.00007 0.00001 0.00008 2.57034 D2 -0.60026 0.00016 0.00010 -0.00005 0.00005 -0.60021 D3 -1.49098 -0.00016 0.00000 0.00007 0.00007 -1.49092 D4 1.62167 0.00016 0.00003 0.00001 0.00004 1.62171 D5 3.11519 -0.00000 0.00009 0.00002 0.00011 3.11530 D6 -1.05206 -0.00000 0.00009 0.00003 0.00011 -1.05194 D7 1.02968 0.00000 0.00008 0.00004 0.00013 1.02980 D8 0.89644 0.00000 0.00014 -0.00003 0.00012 0.89656 D9 3.01239 0.00000 0.00014 -0.00002 0.00012 3.01251 D10 -1.18907 0.00000 0.00014 -0.00001 0.00013 -1.18893 D11 -0.10881 0.00038 -0.00010 -0.00000 -0.00010 -0.10892 D12 3.08339 0.00061 -0.00002 -0.00002 -0.00004 3.08335 D13 3.06233 0.00006 -0.00013 0.00005 -0.00008 3.06225 D14 -0.02866 0.00029 -0.00005 0.00004 -0.00001 -0.02867 D15 -0.18958 0.00073 0.00010 -0.00003 0.00007 -0.18951 D16 3.03548 0.00052 0.00013 -0.00001 0.00012 3.03560 D17 2.90254 0.00051 0.00002 -0.00002 0.00000 2.90254 D18 -0.15559 0.00030 0.00006 0.00000 0.00006 -0.15553 D19 0.03757 0.00021 0.00008 -0.00000 0.00008 0.03764 D20 -3.00973 0.00003 0.00006 0.00001 0.00007 -3.00965 D21 3.09417 0.00041 0.00005 -0.00002 0.00002 3.09419 D22 0.04688 0.00024 0.00003 -0.00001 0.00002 0.04689 D23 -1.91228 -0.00009 -0.00024 0.00001 -0.00022 -1.91250 D24 2.15605 -0.00009 -0.00018 -0.00003 -0.00021 2.15584 D25 1.13709 0.00008 -0.00022 -0.00000 -0.00022 1.13687 D26 -1.07777 0.00008 -0.00016 -0.00004 -0.00021 -1.07798 D27 -3.10808 0.00000 0.00013 0.00002 0.00015 -3.10793 D28 -1.01935 0.00000 0.00014 0.00002 0.00016 -1.01919 D29 1.05807 0.00000 0.00013 0.00001 0.00014 1.05821 D30 -0.88837 0.00000 0.00008 0.00005 0.00013 -0.88824 D31 1.20037 0.00000 0.00008 0.00005 0.00013 1.20050 D32 -3.00540 -0.00000 0.00008 0.00004 0.00012 -3.00528 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.035154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.003 -DE/DX = -0.0608 ! ! R3 R(1,16) 1.5179 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = -0.0009 ! ! R6 R(2,15) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4628 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3448 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0885 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5212 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0938 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0951 -DE/DX = 0.0 ! ! R16 R(7,9) 1.1001 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0953 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0957 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,16) 115.4211 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.735 -DE/DX = 0.0 ! ! A3 A(16,1,20) 111.0983 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.085 -DE/DX = -0.0026 ! ! A5 A(1,2,15) 116.8232 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 119.0716 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 124.2866 -DE/DX = -0.0047 ! ! A8 A(2,3,14) 119.0499 -DE/DX = 0.0023 ! ! A9 A(4,3,14) 116.6042 -DE/DX = 0.0024 ! ! A10 A(3,4,5) 124.5327 -DE/DX = -0.0048 ! ! A11 A(3,4,13) 116.664 -DE/DX = 0.0024 ! ! A12 A(5,4,13) 118.6359 -DE/DX = 0.0024 ! ! A13 A(4,5,6) 125.1876 -DE/DX = -0.0028 ! ! A14 A(4,5,12) 118.5338 -DE/DX = 0.0014 ! ! A15 A(6,5,12) 116.075 -DE/DX = 0.0014 ! ! A16 A(5,6,7) 113.5078 -DE/DX = 0.0 ! ! A17 A(5,6,11) 111.8142 -DE/DX = 0.0 ! ! A18 A(7,6,11) 111.2826 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.7065 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.537 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.1714 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.5178 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4506 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.2786 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.6436 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6698 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.4903 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1633 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.4286 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.2431 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 147.2656 -DE/DX = -0.0002 ! ! D2 D(16,1,2,15) -34.3924 -DE/DX = 0.0002 ! ! D3 D(20,1,2,3) -85.4271 -DE/DX = -0.0002 ! ! D4 D(20,1,2,15) 92.9149 -DE/DX = 0.0002 ! ! D5 D(2,1,16,17) 178.487 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.2784 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 58.9961 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 51.3625 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 172.5971 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -68.1284 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -6.2345 -DE/DX = 0.0004 ! ! D12 D(1,2,3,14) 176.6651 -DE/DX = 0.0006 ! ! D13 D(15,2,3,4) 175.4584 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -1.642 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) -10.8619 -DE/DX = 0.0007 ! ! D16 D(2,3,4,13) 173.9203 -DE/DX = 0.0005 ! ! D17 D(14,3,4,5) 166.3031 -DE/DX = 0.0005 ! ! D18 D(14,3,4,13) -8.9146 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) 2.1525 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -172.4448 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 177.283 -DE/DX = 0.0004 ! ! D22 D(13,4,5,12) 2.6858 -DE/DX = 0.0002 ! ! D23 D(4,5,6,7) -109.5654 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 123.5325 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 65.1506 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -61.7515 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) -178.08 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -58.4042 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 60.623 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -50.8997 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 68.7761 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -172.1967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02504774 RMS(Int)= 0.00165978 Iteration 2 RMS(Cart)= 0.00008477 RMS(Int)= 0.00165899 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00165899 Iteration 1 RMS(Cart)= 0.00063137 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00001593 RMS(Int)= 0.00004237 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198247 0.131424 0.056877 2 6 0 -0.043687 0.298003 1.528207 3 6 0 1.132980 0.246148 2.177789 4 6 0 2.411627 -0.109234 1.559535 5 6 0 2.553742 -0.628776 0.326485 6 6 0 1.442513 -0.889274 -0.636585 7 6 0 1.155164 -2.368421 -0.845813 8 1 0 0.359588 -2.526374 -1.581596 9 1 0 2.052963 -2.887903 -1.212228 10 1 0 0.860327 -2.850815 0.092589 11 1 0 1.602360 -0.377160 -1.589805 12 1 0 3.544487 -0.971107 0.017478 13 1 0 3.297000 -0.009482 2.184906 14 1 0 1.149831 0.435507 3.249529 15 1 0 -0.953524 0.501300 2.097527 16 6 0 -1.488500 -0.530168 -0.391979 17 1 0 -1.549476 -0.597497 -1.483470 18 1 0 -1.589061 -1.540980 0.018733 19 1 0 -2.358138 0.049369 -0.048524 20 1 0 -0.043448 1.085535 -0.460096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488775 0.000000 3 C 2.506710 1.345061 0.000000 4 C 3.021150 2.489054 1.464060 0.000000 5 C 2.867759 3.008270 2.492264 1.345561 0.000000 6 C 2.053000 2.881795 3.050523 2.524003 1.493383 7 C 2.982582 3.766037 3.997328 3.531052 2.521244 8 H 3.171697 4.220262 4.734764 4.463199 3.472171 9 H 3.974281 4.696373 4.707532 3.941106 2.778862 10 H 3.164744 3.576771 3.743471 3.474871 2.803537 11 H 2.492470 3.589891 3.847544 3.262674 2.154207 12 H 3.901947 4.094867 3.458904 2.098604 1.092818 13 H 4.094523 3.418478 2.179078 1.088542 2.095158 14 H 3.478909 2.099128 1.088470 2.178291 3.412895 15 H 2.207149 1.092364 2.103579 3.462143 4.088347 16 C 1.517869 2.541745 3.752136 4.381391 4.106779 17 H 2.174813 3.484181 4.616505 5.018827 4.484787 18 H 2.175489 2.836997 3.907026 4.519897 4.253192 19 H 2.164017 2.811509 4.145250 5.036037 4.972633 20 H 1.096153 2.138587 3.007821 3.396141 3.209823 6 7 8 9 10 6 C 0.000000 7 C 1.521257 0.000000 8 H 2.178502 1.095111 0.000000 9 H 2.167610 1.100075 1.770496 0.000000 10 H 2.172160 1.095551 1.777329 1.768136 0.000000 11 H 1.093820 2.172241 2.482675 2.578651 3.082213 12 H 2.202905 2.899418 3.888378 2.722302 3.277752 13 H 3.489121 4.397422 5.399044 4.623144 4.288163 14 H 4.116137 4.963252 5.721625 5.636309 4.566179 15 H 3.892308 4.620078 4.942370 5.610717 4.306565 16 C 2.963044 3.251785 2.969084 4.332861 3.337244 17 H 3.123195 3.295126 2.715644 4.277511 3.656304 18 H 3.169322 2.993805 2.707266 4.073549 2.778601 19 H 3.958764 4.338741 4.046084 5.425826 4.334685 20 H 2.477721 3.676311 3.803431 4.555090 4.076410 11 12 13 14 15 11 H 0.000000 12 H 2.589979 0.000000 13 H 4.153967 2.384054 0.000000 14 H 4.927917 4.261349 2.437576 0.000000 15 H 4.571724 5.169787 4.281996 2.399070 0.000000 16 C 3.318376 5.068831 5.460079 4.599336 2.747320 17 H 3.161317 5.323616 6.106642 5.545686 3.792895 18 H 3.758596 5.165082 5.559801 4.673977 2.982650 19 H 4.271185 5.990552 6.080482 4.830331 2.604365 20 H 2.474753 4.163068 4.399283 3.950666 2.776869 16 17 18 19 20 16 C 0.000000 17 H 1.095265 0.000000 18 H 1.095690 1.774357 0.000000 19 H 1.100043 1.769588 1.767827 0.000000 20 H 2.168712 2.479518 3.084927 2.569206 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): 2.4276945 2.0777663 1.2562880 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 355.6917162167 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-13362/557159/Gau-28195.chk" B after Tr= -0.001354 -0.000916 -0.002558 Rot= 1.000000 0.000015 -0.000061 -0.000053 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) = -311.999630363 A.U. after 10 cycles NFock= 10 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 0.048323960 -0.029410919 -0.020091775 2 6 0.001164152 -0.000404526 -0.000837948 3 6 0.000340888 -0.000094649 -0.000555919 4 6 -0.000599717 0.000132584 -0.000271844 5 6 -0.001252424 0.000426238 0.000633655 6 6 -0.048190657 0.029536361 0.021017142 7 6 -0.000913780 0.000793138 0.000374651 8 1 -0.000155345 0.000063532 -0.000064091 9 1 0.000198108 -0.000043064 -0.000074448 10 1 0.000041973 -0.000000936 -0.000048141 11 1 -0.001432212 0.001029456 0.000485287 12 1 0.000149331 -0.000259303 0.000049978 13 1 0.000001030 0.000032581 0.000084238 14 1 0.000064437 -0.000005203 0.000055940 15 1 -0.000147617 -0.000144625 0.000116594 16 6 0.001483854 -0.001026775 -0.000566215 17 1 0.000013481 -0.000019929 0.000024382 18 1 -0.000021306 -0.000115801 -0.000000919 19 1 0.000015809 0.000167806 0.000159658 20 1 0.000916035 -0.000655966 -0.000490223 ------------------------------------------------------------------- Cartesian Forces: Max 0.048323960 RMS 0.010996935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062918626 RMS 0.007053870 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 --- 0.00334 0.00392 0.00473 0.00668 0.01813 Eigenvalues --- 0.01980 0.02088 0.02444 0.02815 0.04853 Eigenvalues --- 0.05300 0.06858 0.06871 0.07016 0.07090 Eigenvalues --- 0.10735 0.12002 0.12371 0.14502 0.15205 Eigenvalues --- 0.15913 0.15993 0.16012 0.16046 0.16168 Eigenvalues --- 0.16268 0.16378 0.16571 0.21109 0.22082 Eigenvalues --- 0.23234 0.28343 0.28648 0.29933 0.31488 Eigenvalues --- 0.32164 0.33435 0.33816 0.33966 0.34101 Eigenvalues --- 0.34143 0.34269 0.34481 0.34685 0.34780 Eigenvalues --- 0.35033 0.35038 0.35171 0.36921 0.51098 Eigenvalues --- 0.55718 0.74868 1.298361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.04706706D-04 EMin= 3.34328308D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04355366 RMS(Int)= 0.00052932 Iteration 2 RMS(Cart)= 0.00089722 RMS(Int)= 0.00004713 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00004713 Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81338 -0.00035 0.00000 -0.00626 -0.00625 2.80713 R2 3.87961 -0.06292 0.00000 0.00000 0.00000 3.87961 R3 2.86836 -0.00072 0.00000 -0.00295 -0.00295 2.86541 R4 2.07143 -0.00021 0.00000 -0.00181 -0.00181 2.06962 R5 2.54180 -0.00108 0.00000 -0.00015 -0.00018 2.54162 R6 2.06427 0.00016 0.00000 0.00087 0.00087 2.06514 R7 2.76667 -0.00213 0.00000 -0.00424 -0.00428 2.76239 R8 2.05691 0.00006 0.00000 0.00019 0.00019 2.05710 R9 2.54274 -0.00126 0.00000 -0.00028 -0.00031 2.54243 R10 2.05705 0.00005 0.00000 0.00011 0.00011 2.05716 R11 2.82208 -0.00018 0.00000 -0.00519 -0.00517 2.81691 R12 2.06513 0.00020 0.00000 0.00122 0.00122 2.06635 R13 2.87476 -0.00066 0.00000 -0.00412 -0.00412 2.87064 R14 2.06702 -0.00015 0.00000 -0.00080 -0.00080 2.06622 R15 2.06946 0.00015 0.00000 -0.00010 -0.00010 2.06936 R16 2.07884 0.00021 0.00000 0.00100 0.00100 2.07984 R17 2.07029 -0.00005 0.00000 -0.00006 -0.00006 2.07023 R18 2.06975 -0.00002 0.00000 -0.00025 -0.00025 2.06950 R19 2.07055 0.00011 0.00000 0.00006 0.00006 2.07062 R20 2.07878 0.00013 0.00000 0.00080 0.00080 2.07958 A1 2.01448 0.00147 0.00000 0.00590 0.00581 2.02029 A2 1.93269 -0.00019 0.00000 0.00799 0.00787 1.94056 A3 1.93903 0.00028 0.00000 0.00765 0.00754 1.94656 A4 2.16976 -0.00282 0.00000 0.00215 0.00206 2.17182 A5 2.03692 0.00142 0.00000 -0.00013 -0.00010 2.03682 A6 2.07614 0.00141 0.00000 -0.00178 -0.00175 2.07439 A7 2.17662 -0.00482 0.00000 0.00103 0.00083 2.17745 A8 2.07413 0.00246 0.00000 -0.00087 -0.00084 2.07329 A9 2.03142 0.00234 0.00000 -0.00092 -0.00089 2.03052 A10 2.18089 -0.00490 0.00000 0.00048 0.00029 2.18118 A11 2.03253 0.00236 0.00000 -0.00060 -0.00056 2.03197 A12 2.06683 0.00254 0.00000 -0.00104 -0.00100 2.06583 A13 2.18919 -0.00308 0.00000 0.00424 0.00414 2.19334 A14 2.06670 0.00154 0.00000 -0.00233 -0.00228 2.06441 A15 2.02373 0.00155 0.00000 -0.00164 -0.00159 2.02214 A16 1.98106 0.00154 0.00000 0.00984 0.00976 1.99082 A17 1.95152 -0.00005 0.00000 0.00417 0.00405 1.95557 A18 1.94226 0.00007 0.00000 0.00597 0.00587 1.94813 A19 1.94967 -0.00011 0.00000 -0.00022 -0.00022 1.94945 A20 1.92923 -0.00007 0.00000 0.00051 0.00051 1.92974 A21 1.94031 0.00006 0.00000 0.00131 0.00131 1.94162 A22 1.87653 0.00009 0.00000 -0.00040 -0.00040 1.87613 A23 1.89282 0.00002 0.00000 -0.00043 -0.00043 1.89239 A24 1.87236 0.00001 0.00000 -0.00087 -0.00087 1.87148 A25 1.94853 0.00004 0.00000 0.00008 0.00008 1.94861 A26 1.94902 0.00009 0.00000 -0.00020 -0.00020 1.94882 A27 1.92841 -0.00029 0.00000 0.00061 0.00061 1.92902 A28 1.88781 -0.00003 0.00000 0.00013 0.00013 1.88794 A29 1.87498 0.00012 0.00000 -0.00025 -0.00025 1.87474 A30 1.87175 0.00008 0.00000 -0.00040 -0.00040 1.87135 D1 2.57059 -0.00135 0.00000 -0.02143 -0.02145 2.54913 D2 -0.60046 -0.00092 0.00000 -0.01169 -0.01170 -0.61216 D3 -1.49067 0.00011 0.00000 0.00123 0.00124 -1.48943 D4 1.62147 0.00054 0.00000 0.01096 0.01099 1.63246 D5 3.11530 0.00058 0.00000 0.00092 0.00094 3.11624 D6 -1.05194 0.00062 0.00000 0.00100 0.00102 -1.05092 D7 1.02980 0.00059 0.00000 0.00078 0.00079 1.03060 D8 0.89656 -0.00065 0.00000 -0.02197 -0.02199 0.87457 D9 3.01251 -0.00060 0.00000 -0.02190 -0.02192 2.99059 D10 -1.18893 -0.00064 0.00000 -0.02212 -0.02214 -1.21107 D11 -0.10950 -0.00011 0.00000 -0.01783 -0.01782 -0.12732 D12 3.08241 0.00031 0.00000 0.00095 0.00097 3.08338 D13 3.06216 -0.00054 0.00000 -0.02780 -0.02779 3.03437 D14 -0.02911 -0.00012 0.00000 -0.00902 -0.00901 -0.03812 D15 -0.19063 0.00050 0.00000 0.01711 0.01713 -0.17350 D16 3.03480 0.00039 0.00000 0.03373 0.03375 3.06855 D17 2.90176 0.00010 0.00000 -0.00126 -0.00124 2.90052 D18 -0.15600 -0.00001 0.00000 0.01537 0.01538 -0.14062 D19 0.03732 0.00010 0.00000 0.02700 0.02700 0.06432 D20 -3.00971 -0.00008 0.00000 0.02351 0.02351 -2.98620 D21 3.09357 0.00020 0.00000 0.01010 0.01011 3.10368 D22 0.04653 0.00002 0.00000 0.00661 0.00662 0.05315 D23 -1.91237 0.00017 0.00000 -0.06292 -0.06291 -1.97528 D24 2.15597 -0.00115 0.00000 -0.08275 -0.08277 2.07320 D25 1.13674 0.00036 0.00000 -0.05955 -0.05954 1.07720 D26 -1.07811 -0.00096 0.00000 -0.07939 -0.07940 -1.15751 D27 -3.10793 -0.00065 0.00000 -0.00648 -0.00650 -3.11443 D28 -1.01919 -0.00066 0.00000 -0.00679 -0.00681 -1.02600 D29 1.05821 -0.00065 0.00000 -0.00671 -0.00673 1.05149 D30 -0.88824 0.00059 0.00000 0.01229 0.01231 -0.87593 D31 1.20050 0.00058 0.00000 0.01198 0.01200 1.21250 D32 -3.00528 0.00060 0.00000 0.01206 0.01208 -2.99320 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.137234 0.001800 NO RMS Displacement 0.043475 0.001200 NO Predicted change in Energy=-1.596531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198795 0.131667 0.062076 2 6 0 -0.039707 0.329518 1.525690 3 6 0 1.137240 0.287895 2.175303 4 6 0 2.409032 -0.105399 1.571397 5 6 0 2.545866 -0.655807 0.351389 6 6 0 1.444257 -0.889478 -0.625277 7 6 0 1.146742 -2.356467 -0.884172 8 1 0 0.351544 -2.483417 -1.626264 9 1 0 2.041449 -2.870762 -1.266701 10 1 0 0.846463 -2.869101 0.036262 11 1 0 1.598557 -0.339120 -1.557377 12 1 0 3.527313 -1.043728 0.065132 13 1 0 3.291449 -0.023134 2.203559 14 1 0 1.154648 0.500223 3.242823 15 1 0 -0.948881 0.539586 2.094492 16 6 0 -1.475894 -0.559511 -0.374369 17 1 0 -1.535441 -0.647470 -1.464338 18 1 0 -1.558813 -1.564370 0.054575 19 1 0 -2.356328 0.010545 -0.041363 20 1 0 -0.042199 1.068425 -0.483279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485469 0.000000 3 C 2.505020 1.344967 0.000000 4 C 3.022418 2.487482 1.461793 0.000000 5 C 2.870014 3.005834 2.490274 1.345396 0.000000 6 C 2.053000 2.883533 3.053476 2.524073 1.490645 7 C 2.982728 3.798633 4.043900 3.562373 2.525154 8 H 3.161017 4.242700 4.769633 4.484781 3.473661 9 H 3.974785 4.729741 4.758372 3.979592 2.789029 10 H 3.177710 3.637975 3.824484 3.526516 2.808194 11 H 2.464700 3.554756 3.812986 3.240481 2.154315 12 H 3.907102 4.091781 3.455212 2.097581 1.093464 13 H 4.097769 3.417671 2.176730 1.088603 2.094445 14 H 3.476318 2.098611 1.088570 2.175758 3.410613 15 H 2.204482 1.092823 2.102803 3.459078 4.084193 16 C 1.516309 2.542288 3.747985 4.368624 4.087854 17 H 2.173389 3.483101 4.611412 5.006835 4.466991 18 H 2.173993 2.838780 3.898343 4.491452 4.214496 19 H 2.163404 2.814983 4.146751 5.032205 4.962840 20 H 1.095194 2.140548 3.011372 3.407064 3.219895 6 7 8 9 10 6 C 0.000000 7 C 1.519078 0.000000 8 H 2.176382 1.095060 0.000000 9 H 2.166460 1.100603 1.770621 0.000000 10 H 2.171152 1.095518 1.776989 1.767967 0.000000 11 H 1.093395 2.174173 2.481491 2.586475 3.083202 12 H 2.199905 2.879510 3.875440 2.705481 3.243421 13 H 3.487834 4.424737 5.418817 4.659849 4.332974 14 H 4.120356 5.019246 5.766723 5.699628 4.661476 15 H 3.894416 4.653085 4.967261 5.645367 4.367920 16 C 2.949426 3.219809 2.933971 4.302306 3.300934 17 H 3.105027 3.232858 2.637733 4.216186 3.586211 18 H 3.152159 2.971312 2.705427 4.051459 2.736423 19 H 3.949106 4.310983 4.008033 5.398502 4.307697 20 H 2.462335 3.647489 3.751937 4.524658 4.069859 11 12 13 14 15 11 H 0.000000 12 H 2.617080 0.000000 13 H 4.136468 2.381200 0.000000 14 H 4.893206 4.255707 2.433083 0.000000 15 H 4.538471 5.163478 4.278896 2.396883 0.000000 16 C 3.301565 5.045762 5.446189 4.596396 2.753367 17 H 3.150505 5.303563 6.094435 5.541763 3.797160 18 H 3.750815 5.112716 5.524363 4.668012 2.993311 19 H 4.249903 5.978299 6.077680 4.832453 2.612023 20 H 2.413907 4.183702 4.418575 3.954634 2.783280 16 17 18 19 20 16 C 0.000000 17 H 1.095133 0.000000 18 H 1.095724 1.774359 0.000000 19 H 1.100464 1.769660 1.767934 0.000000 20 H 2.171985 2.477205 3.085614 2.582555 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): 2.4265913 2.0889087 1.2506029 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 355.8466735297 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000899 0.004147 0.002149 Rot= 0.999999 0.001030 0.000019 0.000181 Ang= 0.12 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) = -311.999801420 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.048858977 -0.030568087 -0.020473158 2 6 -0.000049056 0.000008128 -0.000007879 3 6 0.000114612 0.000073532 0.000065315 4 6 -0.000089666 0.000066818 0.000072842 5 6 0.000026662 -0.000238165 -0.000154412 6 6 -0.048749522 0.030721664 0.020451515 7 6 -0.000100030 0.000019895 0.000028127 8 1 -0.000016748 0.000008442 -0.000002500 9 1 -0.000012472 0.000025076 0.000001769 10 1 -0.000009426 -0.000004824 0.000003775 11 1 -0.000101099 0.000053389 0.000041515 12 1 -0.000029897 -0.000034599 0.000068746 13 1 0.000005330 0.000039152 0.000011979 14 1 0.000036908 0.000016905 0.000001918 15 1 0.000001032 -0.000052194 -0.000007172 16 6 -0.000009312 -0.000003239 -0.000033737 17 1 -0.000019192 -0.000002059 -0.000002035 18 1 0.000014859 -0.000008001 -0.000004473 19 1 -0.000007952 -0.000013646 0.000000370 20 1 0.000135991 -0.000108186 -0.000062506 ------------------------------------------------------------------- Cartesian Forces: Max 0.048858977 RMS 0.011165094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059850915 RMS 0.006694586 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= -1.71D-04 DEPred=-1.60D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 6.4654D-01 5.0321D-01 Trust test= 1.07D+00 RLast= 1.68D-01 DXMaxT set to 5.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00388 0.00472 0.00654 0.01812 Eigenvalues --- 0.01982 0.02088 0.02448 0.02819 0.04843 Eigenvalues --- 0.05178 0.06854 0.06870 0.07012 0.07084 Eigenvalues --- 0.10819 0.12100 0.12380 0.14528 0.15214 Eigenvalues --- 0.15908 0.15994 0.16012 0.16043 0.16174 Eigenvalues --- 0.16273 0.16381 0.16579 0.21086 0.22082 Eigenvalues --- 0.23222 0.28362 0.28602 0.29889 0.31502 Eigenvalues --- 0.32165 0.33439 0.33816 0.33966 0.34102 Eigenvalues --- 0.34146 0.34269 0.34482 0.34675 0.34785 Eigenvalues --- 0.35035 0.35039 0.35167 0.36922 0.51127 Eigenvalues --- 0.55849 0.75310 1.298271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.77617934D-06 EMin= 3.23251698D-03 Quartic linear search produced a step of 0.13620. Iteration 1 RMS(Cart)= 0.01367130 RMS(Int)= 0.00005194 Iteration 2 RMS(Cart)= 0.00009130 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001093 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80713 0.00054 -0.00085 0.00016 -0.00068 2.80645 R2 3.87961 -0.05985 0.00000 0.00000 -0.00000 3.87961 R3 2.86541 0.00004 -0.00040 0.00046 0.00006 2.86547 R4 2.06962 -0.00004 -0.00025 -0.00008 -0.00033 2.06929 R5 2.54162 -0.00066 -0.00002 0.00038 0.00035 2.54197 R6 2.06514 -0.00001 0.00012 -0.00009 0.00003 2.06517 R7 2.76239 -0.00146 -0.00058 -0.00012 -0.00072 2.76167 R8 2.05710 0.00001 0.00003 -0.00001 0.00002 2.05712 R9 2.54243 -0.00079 -0.00004 0.00044 0.00039 2.54282 R10 2.05716 0.00001 0.00002 0.00002 0.00004 2.05720 R11 2.81691 0.00032 -0.00070 -0.00028 -0.00098 2.81593 R12 2.06635 -0.00003 0.00017 -0.00016 0.00000 2.06635 R13 2.87064 -0.00003 -0.00056 0.00040 -0.00016 2.87048 R14 2.06622 -0.00002 -0.00011 -0.00003 -0.00014 2.06607 R15 2.06936 0.00001 -0.00001 -0.00003 -0.00005 2.06932 R16 2.07984 -0.00002 0.00014 -0.00013 0.00001 2.07985 R17 2.07023 0.00001 -0.00001 0.00001 0.00000 2.07023 R18 2.06950 0.00000 -0.00003 -0.00001 -0.00004 2.06946 R19 2.07062 0.00000 0.00001 -0.00001 0.00000 2.07062 R20 2.07958 -0.00000 0.00011 -0.00012 -0.00001 2.07957 A1 2.02029 0.00003 0.00079 -0.00027 0.00051 2.02080 A2 1.94056 0.00004 0.00107 -0.00079 0.00026 1.94082 A3 1.94656 0.00001 0.00103 -0.00071 0.00030 1.94687 A4 2.17182 -0.00241 0.00028 0.00059 0.00084 2.17266 A5 2.03682 0.00120 -0.00001 -0.00040 -0.00040 2.03641 A6 2.07439 0.00121 -0.00024 -0.00018 -0.00041 2.07398 A7 2.17745 -0.00456 0.00011 0.00020 0.00026 2.17771 A8 2.07329 0.00226 -0.00011 -0.00015 -0.00026 2.07303 A9 2.03052 0.00227 -0.00012 -0.00021 -0.00032 2.03020 A10 2.18118 -0.00464 0.00004 0.00034 0.00032 2.18150 A11 2.03197 0.00224 -0.00008 -0.00041 -0.00047 2.03150 A12 2.06583 0.00240 -0.00014 -0.00008 -0.00020 2.06563 A13 2.19334 -0.00292 0.00056 0.00035 0.00089 2.19423 A14 2.06441 0.00141 -0.00031 -0.00010 -0.00040 2.06401 A15 2.02214 0.00152 -0.00022 -0.00012 -0.00032 2.02181 A16 1.99082 0.00022 0.00133 -0.00024 0.00108 1.99190 A17 1.95557 -0.00004 0.00055 -0.00046 0.00007 1.95564 A18 1.94813 -0.00001 0.00080 -0.00068 0.00010 1.94823 A19 1.94945 -0.00002 -0.00003 -0.00000 -0.00003 1.94942 A20 1.92974 -0.00002 0.00007 -0.00008 -0.00001 1.92973 A21 1.94162 0.00001 0.00018 0.00010 0.00028 1.94190 A22 1.87613 0.00001 -0.00005 0.00000 -0.00005 1.87608 A23 1.89239 -0.00000 -0.00006 -0.00016 -0.00022 1.89217 A24 1.87148 0.00001 -0.00012 0.00014 0.00002 1.87150 A25 1.94861 0.00002 0.00001 0.00015 0.00016 1.94877 A26 1.94882 -0.00002 -0.00003 -0.00007 -0.00010 1.94873 A27 1.92902 0.00002 0.00008 -0.00006 0.00002 1.92905 A28 1.88794 -0.00001 0.00002 -0.00006 -0.00004 1.88790 A29 1.87474 -0.00002 -0.00003 -0.00006 -0.00010 1.87464 A30 1.87135 0.00000 -0.00005 0.00010 0.00004 1.87139 D1 2.54913 -0.00020 -0.00292 -0.00006 -0.00299 2.54614 D2 -0.61216 0.00023 -0.00159 0.00056 -0.00104 -0.61320 D3 -1.48943 -0.00012 0.00017 -0.00203 -0.00186 -1.49129 D4 1.63246 0.00031 0.00150 -0.00141 0.00009 1.63255 D5 3.11624 0.00004 0.00013 -0.00389 -0.00376 3.11248 D6 -1.05092 0.00004 0.00014 -0.00391 -0.00377 -1.05469 D7 1.03060 0.00003 0.00011 -0.00387 -0.00376 1.02684 D8 0.87457 -0.00005 -0.00300 -0.00188 -0.00487 0.86969 D9 2.99059 -0.00006 -0.00298 -0.00189 -0.00488 2.98571 D10 -1.21107 -0.00006 -0.00302 -0.00185 -0.00487 -1.21594 D11 -0.12732 0.00052 -0.00243 -0.00386 -0.00629 -0.13361 D12 3.08338 0.00081 0.00013 -0.00089 -0.00076 3.08262 D13 3.03437 0.00008 -0.00379 -0.00450 -0.00828 3.02609 D14 -0.03812 0.00038 -0.00123 -0.00153 -0.00275 -0.04087 D15 -0.17350 0.00096 0.00233 0.00520 0.00754 -0.16596 D16 3.06855 0.00074 0.00460 0.00702 0.01163 3.08018 D17 2.90052 0.00068 -0.00017 0.00230 0.00213 2.90265 D18 -0.14062 0.00045 0.00209 0.00412 0.00622 -0.13440 D19 0.06432 0.00045 0.00368 0.00498 0.00866 0.07298 D20 -2.98620 0.00016 0.00320 0.00324 0.00644 -2.97976 D21 3.10368 0.00066 0.00138 0.00311 0.00449 3.10816 D22 0.05315 0.00037 0.00090 0.00136 0.00227 0.05542 D23 -1.97528 -0.00006 -0.00857 -0.01244 -0.02101 -1.99629 D24 2.07320 -0.00019 -0.01127 -0.01088 -0.02215 2.05105 D25 1.07720 0.00023 -0.00811 -0.01074 -0.01884 1.05836 D26 -1.15751 0.00009 -0.01081 -0.00917 -0.01998 -1.17749 D27 -3.11443 -0.00006 -0.00089 0.00150 0.00061 -3.11382 D28 -1.02600 -0.00007 -0.00093 0.00145 0.00052 -1.02548 D29 1.05149 -0.00006 -0.00092 0.00164 0.00072 1.05220 D30 -0.87593 0.00006 0.00168 0.00005 0.00173 -0.87420 D31 1.21250 0.00005 0.00163 -0.00000 0.00164 1.21414 D32 -2.99320 0.00006 0.00165 0.00019 0.00184 -2.99136 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.044677 0.001800 NO RMS Displacement 0.013668 0.001200 NO Predicted change in Energy=-6.442415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199534 0.129421 0.062738 2 6 0 -0.038658 0.338630 1.524208 3 6 0 1.138591 0.301069 2.173908 4 6 0 2.408352 -0.105279 1.575317 5 6 0 2.543987 -0.665287 0.359326 6 6 0 1.445856 -0.889221 -0.622733 7 6 0 1.147192 -2.353069 -0.897126 8 1 0 0.354717 -2.471497 -1.643492 9 1 0 2.042600 -2.864929 -1.281291 10 1 0 0.842432 -2.874467 0.016893 11 1 0 1.602892 -0.329579 -1.548740 12 1 0 3.521925 -1.067370 0.080692 13 1 0 3.289306 -0.028337 2.210218 14 1 0 1.156326 0.522673 3.239545 15 1 0 -0.947483 0.552304 2.092256 16 6 0 -1.475808 -0.567372 -0.367261 17 1 0 -1.538266 -0.660164 -1.456645 18 1 0 -1.554461 -1.570650 0.066165 19 1 0 -2.357015 0.001453 -0.034213 20 1 0 -0.044446 1.061770 -0.490205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485108 0.000000 3 C 2.505411 1.345153 0.000000 4 C 3.023913 2.487473 1.461411 0.000000 5 C 2.871661 3.005804 2.490319 1.345600 0.000000 6 C 2.053000 2.884573 3.054899 2.524359 1.490128 7 C 2.982912 3.809770 4.059036 3.571563 2.525533 8 H 3.159618 4.252750 4.782690 4.491897 3.473699 9 H 3.974885 4.739753 4.772754 3.988691 2.789524 10 H 3.179801 3.656818 3.850254 3.542484 2.809453 11 H 2.460951 3.547421 3.804129 3.234008 2.153851 12 H 3.909206 4.091250 3.454629 2.097515 1.093467 13 H 4.099825 3.417692 2.176098 1.088623 2.094518 14 H 3.476364 2.098627 1.088579 2.175212 3.410647 15 H 2.203906 1.092839 2.102734 3.458506 4.083618 16 C 1.516342 2.542420 3.747908 4.367360 4.086107 17 H 2.173516 3.483088 4.611990 5.007642 4.467949 18 H 2.173954 2.840581 3.898518 4.486506 4.207482 19 H 2.163446 2.813742 4.145459 5.030974 4.961778 20 H 1.095022 2.140286 3.012597 3.412419 3.225588 6 7 8 9 10 6 C 0.000000 7 C 1.518994 0.000000 8 H 2.176265 1.095036 0.000000 9 H 2.166385 1.100609 1.770573 0.000000 10 H 2.171277 1.095521 1.776831 1.767987 0.000000 11 H 1.093320 2.174115 2.480873 2.587059 3.083174 12 H 2.199229 2.872022 3.869831 2.697150 3.232546 13 H 3.487842 4.432676 5.425120 4.668101 4.347220 14 H 4.122434 5.038058 5.783743 5.718329 4.693035 15 H 3.895796 4.665325 4.979449 5.656757 4.387902 16 C 2.950418 3.217079 2.933475 4.300397 3.293098 17 H 3.106905 3.223457 2.626637 4.208841 3.569618 18 H 3.152908 2.973052 2.716508 4.053350 2.729004 19 H 3.949871 4.309044 4.007337 5.397033 4.302323 20 H 2.458644 3.639603 3.738098 4.516696 4.066652 11 12 13 14 15 11 H 0.000000 12 H 2.623370 0.000000 13 H 4.130920 2.380878 0.000000 14 H 4.883996 4.254720 2.431611 0.000000 15 H 4.531995 5.161912 4.278018 2.396489 0.000000 16 C 3.306180 5.042617 5.444287 4.596235 2.753548 17 H 3.159848 5.304220 6.095124 5.542033 3.796551 18 H 3.757267 5.101294 5.517043 4.669122 2.996731 19 H 4.252556 5.976414 6.076125 4.830396 2.609998 20 H 2.402097 4.192632 4.426570 3.955188 2.782828 16 17 18 19 20 16 C 0.000000 17 H 1.095111 0.000000 18 H 1.095724 1.774316 0.000000 19 H 1.100459 1.769576 1.767958 0.000000 20 H 2.172099 2.475997 3.085340 2.584603 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): 2.4240136 2.0908546 1.2476386 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 355.7867743332 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000185 0.000617 0.000472 Rot= 1.000000 0.000273 -0.000011 0.000004 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) = -311.999808923 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.048799022 -0.030325994 -0.020336014 2 6 -0.000059776 0.000024689 0.000043836 3 6 -0.000009521 0.000041894 0.000014936 4 6 -0.000020315 0.000016875 0.000008996 5 6 0.000039598 -0.000114177 -0.000065489 6 6 -0.048725108 0.030375949 0.020308907 7 6 -0.000032052 -0.000001887 0.000000509 8 1 -0.000006581 0.000000644 0.000002406 9 1 -0.000011393 0.000011239 0.000004877 10 1 -0.000003584 -0.000007742 0.000003258 11 1 0.000026712 -0.000010727 -0.000010032 12 1 -0.000008377 -0.000000853 0.000030234 13 1 0.000008847 0.000004379 -0.000006661 14 1 0.000022282 0.000002276 -0.000002002 15 1 0.000001841 -0.000005276 -0.000013203 16 6 -0.000030239 0.000023828 0.000012759 17 1 -0.000005265 -0.000003974 -0.000000251 18 1 0.000002227 -0.000001849 -0.000002350 19 1 -0.000005553 -0.000011112 0.000000686 20 1 0.000017234 -0.000018185 0.000004599 ------------------------------------------------------------------- Cartesian Forces: Max 0.048799022 RMS 0.011123462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059360216 RMS 0.006638706 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= -7.50D-06 DEPred=-6.44D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 8.4629D-01 1.4462D-01 Trust test= 1.16D+00 RLast= 4.82D-02 DXMaxT set to 5.03D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00373 0.00470 0.00679 0.01811 Eigenvalues --- 0.01983 0.02088 0.02428 0.02820 0.04856 Eigenvalues --- 0.05386 0.06853 0.06872 0.07011 0.07084 Eigenvalues --- 0.10813 0.12107 0.12369 0.14547 0.15211 Eigenvalues --- 0.15905 0.15995 0.16010 0.16053 0.16180 Eigenvalues --- 0.16272 0.16382 0.16577 0.21050 0.22079 Eigenvalues --- 0.23207 0.28375 0.28555 0.29856 0.31489 Eigenvalues --- 0.32163 0.33441 0.33819 0.33966 0.34102 Eigenvalues --- 0.34146 0.34269 0.34481 0.34657 0.34785 Eigenvalues --- 0.35034 0.35039 0.35163 0.36940 0.51053 Eigenvalues --- 0.55451 0.71578 1.297771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.89274166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49428 -0.49428 Iteration 1 RMS(Cart)= 0.00832826 RMS(Int)= 0.00001749 Iteration 2 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000127 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 2.80645 0.00049 -0.00034 0.00014 -0.00020 2.80625 R2 3.87961 -0.05936 -0.00000 0.00000 -0.00000 3.87961 R3 2.86547 0.00003 0.00003 0.00016 0.00019 2.86566 R4 2.06929 -0.00002 -0.00016 0.00003 -0.00013 2.06916 R5 2.54197 -0.00080 0.00017 -0.00006 0.00011 2.54208 R6 2.06517 -0.00001 0.00001 -0.00001 0.00001 2.06517 R7 2.76167 -0.00142 -0.00036 0.00015 -0.00021 2.76146 R8 2.05712 -0.00000 0.00001 -0.00002 -0.00001 2.05711 R9 2.54282 -0.00086 0.00019 -0.00009 0.00010 2.54291 R10 2.05720 0.00000 0.00002 -0.00000 0.00002 2.05722 R11 2.81593 0.00041 -0.00048 0.00001 -0.00047 2.81546 R12 2.06635 -0.00001 0.00000 -0.00002 -0.00002 2.06633 R13 2.87048 0.00001 -0.00008 0.00021 0.00013 2.87061 R14 2.06607 0.00001 -0.00007 0.00007 0.00000 2.06608 R15 2.06932 0.00000 -0.00002 -0.00001 -0.00003 2.06929 R16 2.07985 -0.00002 0.00001 -0.00004 -0.00003 2.07981 R17 2.07023 0.00001 0.00000 0.00001 0.00001 2.07025 R18 2.06946 0.00000 -0.00002 -0.00000 -0.00002 2.06944 R19 2.07062 0.00000 0.00000 -0.00001 -0.00001 2.07061 R20 2.07957 -0.00000 -0.00000 -0.00002 -0.00003 2.07954 A1 2.02080 -0.00004 0.00025 -0.00054 -0.00029 2.02052 A2 1.94082 0.00001 0.00013 -0.00043 -0.00030 1.94052 A3 1.94687 0.00001 0.00015 -0.00037 -0.00022 1.94664 A4 2.17266 -0.00250 0.00042 0.00019 0.00060 2.17325 A5 2.03641 0.00124 -0.00020 -0.00026 -0.00045 2.03596 A6 2.07398 0.00126 -0.00020 0.00006 -0.00014 2.07385 A7 2.17771 -0.00458 0.00013 0.00013 0.00024 2.17795 A8 2.07303 0.00226 -0.00013 0.00000 -0.00012 2.07291 A9 2.03020 0.00229 -0.00016 -0.00009 -0.00025 2.02995 A10 2.18150 -0.00459 0.00016 0.00015 0.00029 2.18179 A11 2.03150 0.00226 -0.00023 0.00002 -0.00021 2.03129 A12 2.06563 0.00234 -0.00010 -0.00013 -0.00022 2.06540 A13 2.19423 -0.00275 0.00044 -0.00005 0.00038 2.19461 A14 2.06401 0.00134 -0.00020 0.00003 -0.00017 2.06384 A15 2.02181 0.00142 -0.00016 0.00005 -0.00010 2.02171 A16 1.99190 0.00009 0.00053 -0.00037 0.00016 1.99206 A17 1.95564 -0.00004 0.00004 -0.00035 -0.00032 1.95533 A18 1.94823 -0.00001 0.00005 -0.00031 -0.00026 1.94797 A19 1.94942 -0.00000 -0.00002 0.00008 0.00006 1.94948 A20 1.92973 -0.00001 -0.00000 -0.00005 -0.00005 1.92968 A21 1.94190 0.00001 0.00014 0.00004 0.00018 1.94208 A22 1.87608 0.00000 -0.00002 -0.00000 -0.00003 1.87605 A23 1.89217 -0.00000 -0.00011 -0.00004 -0.00015 1.89202 A24 1.87150 0.00000 0.00001 -0.00003 -0.00002 1.87148 A25 1.94877 0.00001 0.00008 0.00000 0.00008 1.94885 A26 1.94873 -0.00001 -0.00005 0.00008 0.00004 1.94876 A27 1.92905 0.00002 0.00001 -0.00008 -0.00007 1.92898 A28 1.88790 -0.00000 -0.00002 -0.00001 -0.00003 1.88787 A29 1.87464 -0.00001 -0.00005 0.00004 -0.00001 1.87463 A30 1.87139 -0.00001 0.00002 -0.00003 -0.00001 1.87139 D1 2.54614 -0.00016 -0.00148 -0.00196 -0.00344 2.54270 D2 -0.61320 0.00020 -0.00051 -0.00226 -0.00277 -0.61597 D3 -1.49129 -0.00017 -0.00092 -0.00337 -0.00429 -1.49559 D4 1.63255 0.00020 0.00005 -0.00367 -0.00362 1.62893 D5 3.11248 -0.00000 -0.00186 -0.00040 -0.00225 3.11022 D6 -1.05469 -0.00001 -0.00186 -0.00035 -0.00221 -1.05690 D7 1.02684 -0.00001 -0.00186 -0.00039 -0.00225 1.02459 D8 0.86969 0.00000 -0.00241 0.00105 -0.00136 0.86833 D9 2.98571 -0.00000 -0.00241 0.00109 -0.00132 2.98439 D10 -1.21594 -0.00000 -0.00241 0.00105 -0.00136 -1.21730 D11 -0.13361 0.00045 -0.00311 0.00077 -0.00234 -0.13595 D12 3.08262 0.00069 -0.00037 0.00020 -0.00018 3.08245 D13 3.02609 0.00008 -0.00409 0.00107 -0.00302 3.02307 D14 -0.04087 0.00033 -0.00136 0.00050 -0.00086 -0.04173 D15 -0.16596 0.00078 0.00373 0.00114 0.00487 -0.16108 D16 3.08018 0.00060 0.00575 0.00071 0.00646 3.08663 D17 2.90265 0.00055 0.00105 0.00171 0.00276 2.90541 D18 -0.13440 0.00036 0.00308 0.00127 0.00435 -0.13005 D19 0.07298 0.00030 0.00428 -0.00050 0.00379 0.07677 D20 -2.97976 0.00011 0.00318 -0.00090 0.00228 -2.97748 D21 3.10816 0.00048 0.00222 -0.00004 0.00218 3.11034 D22 0.05542 0.00028 0.00112 -0.00045 0.00067 0.05609 D23 -1.99629 -0.00005 -0.01038 -0.00076 -0.01114 -2.00743 D24 2.05105 -0.00007 -0.01095 0.00031 -0.01064 2.04042 D25 1.05836 0.00015 -0.00931 -0.00036 -0.00967 1.04869 D26 -1.17749 0.00012 -0.00988 0.00071 -0.00917 -1.18666 D27 -3.11382 -0.00001 0.00030 0.00010 0.00040 -3.11342 D28 -1.02548 -0.00001 0.00026 0.00012 0.00037 -1.02511 D29 1.05220 -0.00000 0.00036 0.00007 0.00042 1.05263 D30 -0.87420 0.00000 0.00085 -0.00098 -0.00013 -0.87433 D31 1.21414 0.00000 0.00081 -0.00097 -0.00016 1.21398 D32 -2.99136 0.00000 0.00091 -0.00102 -0.00011 -2.99147 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.024801 0.001800 NO RMS Displacement 0.008327 0.001200 NO Predicted change in Energy=-1.299691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199930 0.128196 0.062672 2 6 0 -0.038034 0.344567 1.522879 3 6 0 1.139078 0.308084 2.173013 4 6 0 2.407707 -0.106426 1.577897 5 6 0 2.542999 -0.670880 0.363867 6 6 0 1.447087 -0.888560 -0.621691 7 6 0 1.147681 -2.350656 -0.904859 8 1 0 0.357078 -2.464284 -1.653930 9 1 0 2.043599 -2.861252 -1.289468 10 1 0 0.839950 -2.876883 0.005397 11 1 0 1.607207 -0.324303 -1.544364 12 1 0 3.518981 -1.080494 0.089426 13 1 0 3.287594 -0.033313 2.214741 14 1 0 1.156954 0.535382 3.237442 15 1 0 -0.946543 0.562351 2.089877 16 6 0 -1.475863 -0.572411 -0.362463 17 1 0 -1.540605 -0.668634 -1.451404 18 1 0 -1.551663 -1.574519 0.074152 19 1 0 -2.357389 -0.004255 -0.029166 20 1 0 -0.047385 1.058387 -0.494458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485002 0.000000 3 C 2.505761 1.345213 0.000000 4 C 3.025016 2.487584 1.461301 0.000000 5 C 2.872786 3.006023 2.490456 1.345652 0.000000 6 C 2.053000 2.885372 3.055683 2.524423 1.489877 7 C 2.982764 3.816289 4.067219 3.576075 2.525515 8 H 3.158787 4.258858 4.789889 4.495473 3.473623 9 H 3.974733 4.745500 4.780337 3.992921 2.789381 10 H 3.180429 3.667608 3.864201 3.550500 2.809862 11 H 2.460297 3.544318 3.799730 3.230601 2.153408 12 H 3.910492 4.091204 3.454478 2.097447 1.093455 13 H 4.101257 3.417788 2.175871 1.088632 2.094433 14 H 3.476507 2.098603 1.088574 2.174946 3.410809 15 H 2.203516 1.092842 2.102708 3.458378 4.083732 16 C 1.516442 2.542187 3.747242 4.366263 4.085156 17 H 2.173654 3.482909 4.612058 5.008184 4.468896 18 H 2.174063 2.841262 3.897371 4.482538 4.203183 19 H 2.163472 2.812459 4.143963 5.029834 4.961115 20 H 1.094951 2.139924 3.014307 3.417443 3.230661 6 7 8 9 10 6 C 0.000000 7 C 1.519064 0.000000 8 H 2.176360 1.095022 0.000000 9 H 2.166395 1.100591 1.770528 0.000000 10 H 2.171470 1.095527 1.776730 1.767962 0.000000 11 H 1.093320 2.173991 2.480796 2.586797 3.083197 12 H 2.198926 2.867923 3.866756 2.692434 3.226652 13 H 3.487731 4.436352 5.428091 4.671643 4.354086 14 H 4.123675 5.048560 5.793386 5.728540 4.710643 15 H 3.897077 4.673310 4.987588 5.664095 4.400562 16 C 2.951404 3.215483 2.933725 4.299388 3.287689 17 H 3.108551 3.217886 2.620415 4.204796 3.558886 18 H 3.153924 2.974442 2.724195 4.054756 2.724094 19 H 3.950585 4.307894 4.007484 5.396247 4.298390 20 H 2.457689 3.635682 3.730573 4.513072 4.064919 11 12 13 14 15 11 H 0.000000 12 H 2.626019 0.000000 13 H 4.127863 2.380566 0.000000 14 H 4.879288 4.254436 2.430835 0.000000 15 H 4.529404 5.161555 4.277655 2.396317 0.000000 16 C 3.311158 5.040914 5.442714 4.595459 2.753513 17 H 3.167953 5.305016 6.095552 5.541819 3.795906 18 H 3.763122 5.094676 5.511429 4.668479 2.999255 19 H 4.256322 5.975290 6.074685 4.828307 2.608039 20 H 2.398293 4.199369 4.433244 3.956139 2.780885 16 17 18 19 20 16 C 0.000000 17 H 1.095099 0.000000 18 H 1.095718 1.774280 0.000000 19 H 1.100444 1.769547 1.767936 0.000000 20 H 2.171975 2.475490 3.085184 2.584923 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): 2.4222610 2.0921851 1.2460139 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 355.7485913404 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000141 0.000326 0.000212 Rot= 1.000000 0.000114 0.000005 0.000008 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) = -311.999810402 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.048726847 -0.030143075 -0.020260007 2 6 -0.000016918 0.000025908 0.000056402 3 6 -0.000026656 0.000022268 -0.000013117 4 6 -0.000003334 -0.000013820 0.000010547 5 6 0.000017562 -0.000032770 -0.000007806 6 6 -0.048705038 0.030112981 0.020216401 7 6 -0.000020848 0.000011346 0.000000410 8 1 -0.000003258 0.000002569 0.000001899 9 1 -0.000001991 0.000005375 0.000001485 10 1 -0.000000631 -0.000001656 0.000001792 11 1 0.000025428 -0.000011670 -0.000014662 12 1 0.000003081 0.000010483 0.000002457 13 1 0.000003212 0.000003002 -0.000005324 14 1 0.000008908 -0.000002915 0.000002694 15 1 0.000001811 0.000004113 -0.000003875 16 6 -0.000001105 0.000010311 0.000006360 17 1 -0.000002642 -0.000002886 -0.000000367 18 1 0.000003434 -0.000001780 0.000001339 19 1 -0.000003210 -0.000003047 0.000001501 20 1 -0.000004652 0.000005261 0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.048726847 RMS 0.011091335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059206511 RMS 0.006621112 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= -1.48D-06 DEPred=-1.30D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4629D-01 7.4755D-02 Trust test= 1.14D+00 RLast= 2.49D-02 DXMaxT set to 5.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00256 0.00368 0.00469 0.00713 0.01811 Eigenvalues --- 0.01981 0.02086 0.02381 0.02831 0.04830 Eigenvalues --- 0.05138 0.06851 0.06867 0.07009 0.07084 Eigenvalues --- 0.10743 0.12105 0.12323 0.14509 0.15207 Eigenvalues --- 0.15907 0.15991 0.16008 0.16050 0.16115 Eigenvalues --- 0.16249 0.16381 0.16558 0.20959 0.22090 Eigenvalues --- 0.23299 0.28370 0.28467 0.29860 0.31454 Eigenvalues --- 0.32177 0.33435 0.33829 0.33965 0.34101 Eigenvalues --- 0.34145 0.34267 0.34475 0.34633 0.34786 Eigenvalues --- 0.35034 0.35038 0.35156 0.36904 0.50866 Eigenvalues --- 0.54790 0.66182 1.301191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.01087673D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04827 -1.40151 0.35324 Iteration 1 RMS(Cart)= 0.00437494 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80625 0.00049 0.00003 0.00015 0.00018 2.80643 R2 3.87961 -0.05921 0.00000 0.00000 -0.00000 3.87961 R3 2.86566 -0.00000 0.00018 -0.00007 0.00010 2.86576 R4 2.06916 0.00000 -0.00002 0.00003 0.00000 2.06916 R5 2.54208 -0.00085 -0.00000 -0.00004 -0.00004 2.54205 R6 2.06517 -0.00000 -0.00000 0.00002 0.00001 2.06518 R7 2.76146 -0.00144 0.00004 -0.00005 -0.00000 2.76145 R8 2.05711 0.00000 -0.00002 0.00002 0.00000 2.05711 R9 2.54291 -0.00087 -0.00003 0.00003 0.00000 2.54292 R10 2.05722 -0.00000 0.00000 -0.00000 0.00000 2.05722 R11 2.81546 0.00046 -0.00015 0.00005 -0.00010 2.81536 R12 2.06633 -0.00000 -0.00002 0.00002 -0.00000 2.06633 R13 2.87061 -0.00001 0.00019 -0.00018 0.00002 2.87063 R14 2.06608 0.00001 0.00005 -0.00000 0.00005 2.06613 R15 2.06929 0.00000 -0.00001 -0.00001 -0.00002 2.06927 R16 2.07981 -0.00000 -0.00004 0.00002 -0.00002 2.07980 R17 2.07025 0.00000 0.00001 -0.00000 0.00001 2.07025 R18 2.06944 0.00000 -0.00001 0.00000 -0.00001 2.06943 R19 2.07061 0.00000 -0.00001 0.00000 -0.00001 2.07060 R20 2.07954 0.00000 -0.00003 0.00002 -0.00000 2.07953 A1 2.02052 -0.00002 -0.00048 0.00006 -0.00042 2.02010 A2 1.94052 0.00000 -0.00041 0.00022 -0.00019 1.94032 A3 1.94664 0.00001 -0.00034 0.00008 -0.00026 1.94638 A4 2.17325 -0.00253 0.00033 0.00006 0.00040 2.17365 A5 2.03596 0.00127 -0.00033 -0.00000 -0.00034 2.03562 A6 2.07385 0.00127 0.00000 -0.00005 -0.00005 2.07379 A7 2.17795 -0.00460 0.00016 -0.00001 0.00017 2.17812 A8 2.07291 0.00227 -0.00004 0.00000 -0.00004 2.07287 A9 2.02995 0.00231 -0.00015 0.00000 -0.00015 2.02980 A10 2.18179 -0.00459 0.00019 0.00004 0.00025 2.18204 A11 2.03129 0.00226 -0.00005 -0.00006 -0.00012 2.03117 A12 2.06540 0.00233 -0.00016 0.00008 -0.00009 2.06531 A13 2.19461 -0.00267 0.00008 0.00004 0.00013 2.19474 A14 2.06384 0.00132 -0.00003 0.00000 -0.00003 2.06380 A15 2.02171 0.00135 0.00000 -0.00002 -0.00002 2.02169 A16 1.99206 0.00006 -0.00021 0.00026 0.00005 1.99212 A17 1.95533 -0.00003 -0.00036 0.00012 -0.00024 1.95509 A18 1.94797 -0.00001 -0.00031 0.00006 -0.00025 1.94772 A19 1.94948 -0.00000 0.00008 -0.00007 0.00001 1.94949 A20 1.92968 -0.00000 -0.00005 -0.00000 -0.00006 1.92962 A21 1.94208 0.00000 0.00009 -0.00001 0.00008 1.94216 A22 1.87605 0.00000 -0.00001 0.00002 0.00001 1.87606 A23 1.89202 0.00000 -0.00008 0.00003 -0.00005 1.89198 A24 1.87148 0.00000 -0.00003 0.00004 0.00000 1.87148 A25 1.94885 0.00000 0.00003 0.00005 0.00009 1.94894 A26 1.94876 -0.00001 0.00007 -0.00010 -0.00003 1.94873 A27 1.92898 0.00001 -0.00008 0.00004 -0.00004 1.92893 A28 1.88787 -0.00000 -0.00002 0.00002 0.00000 1.88787 A29 1.87463 -0.00000 0.00002 -0.00002 0.00000 1.87463 A30 1.87139 -0.00000 -0.00002 0.00001 -0.00002 1.87137 D1 2.54270 -0.00016 -0.00255 -0.00093 -0.00348 2.53922 D2 -0.61597 0.00016 -0.00254 -0.00057 -0.00311 -0.61908 D3 -1.49559 -0.00017 -0.00384 -0.00056 -0.00440 -1.49999 D4 1.62893 0.00015 -0.00383 -0.00020 -0.00403 1.62490 D5 3.11022 -0.00000 -0.00103 -0.00012 -0.00116 3.10906 D6 -1.05690 -0.00000 -0.00099 -0.00013 -0.00112 -1.05802 D7 1.02459 -0.00001 -0.00103 -0.00016 -0.00119 1.02340 D8 0.86833 0.00000 0.00029 -0.00057 -0.00027 0.86806 D9 2.98439 0.00000 0.00034 -0.00057 -0.00023 2.98416 D10 -1.21730 0.00000 0.00030 -0.00060 -0.00030 -1.21760 D11 -0.13595 0.00039 -0.00023 0.00025 0.00001 -0.13593 D12 3.08245 0.00060 0.00008 0.00028 0.00036 3.08281 D13 3.02307 0.00006 -0.00024 -0.00012 -0.00036 3.02271 D14 -0.04173 0.00027 0.00007 -0.00009 -0.00001 -0.04174 D15 -0.16108 0.00066 0.00245 0.00030 0.00274 -0.15834 D16 3.08663 0.00049 0.00266 -0.00036 0.00230 3.08893 D17 2.90541 0.00046 0.00214 0.00027 0.00241 2.90782 D18 -0.13005 0.00028 0.00236 -0.00039 0.00197 -0.12809 D19 0.07677 0.00019 0.00091 -0.00034 0.00057 0.07734 D20 -2.97748 0.00005 0.00012 -0.00074 -0.00062 -2.97810 D21 3.11034 0.00035 0.00070 0.00032 0.00102 3.11136 D22 0.05609 0.00021 -0.00009 -0.00008 -0.00018 0.05591 D23 -2.00743 -0.00004 -0.00426 0.00018 -0.00408 -2.01151 D24 2.04042 -0.00005 -0.00332 -0.00025 -0.00357 2.03685 D25 1.04869 0.00010 -0.00348 0.00057 -0.00291 1.04577 D26 -1.18666 0.00009 -0.00255 0.00015 -0.00240 -1.18906 D27 -3.11342 -0.00000 0.00021 -0.00027 -0.00006 -3.11348 D28 -1.02511 -0.00000 0.00021 -0.00030 -0.00009 -1.02520 D29 1.05263 0.00000 0.00019 -0.00026 -0.00007 1.05256 D30 -0.87433 -0.00000 -0.00074 0.00018 -0.00057 -0.87490 D31 1.21398 -0.00000 -0.00075 0.00015 -0.00059 1.21338 D32 -2.99147 -0.00000 -0.00076 0.00019 -0.00057 -2.99204 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012866 0.001800 NO RMS Displacement 0.004375 0.001200 NO Predicted change in Energy=-2.315908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199981 0.127822 0.062286 2 6 0 -0.037631 0.348083 1.521961 3 6 0 1.139110 0.310971 2.172687 4 6 0 2.407199 -0.107979 1.579540 5 6 0 2.542648 -0.673601 0.366069 6 6 0 1.447919 -0.887917 -0.621460 7 6 0 1.147547 -2.349046 -0.908625 8 1 0 0.357817 -2.460110 -1.658986 9 1 0 2.043513 -2.859445 -1.293354 10 1 0 0.838155 -2.877316 -0.000113 11 1 0 1.610272 -0.321865 -1.542673 12 1 0 3.517952 -1.085888 0.093231 13 1 0 3.286449 -0.036881 2.217497 14 1 0 1.156941 0.541044 3.236523 15 1 0 -0.945922 0.569159 2.088045 16 6 0 -1.475506 -0.575442 -0.359870 17 1 0 -1.541700 -0.673699 -1.448539 18 1 0 -1.549200 -1.576876 0.078637 19 1 0 -2.357383 -0.007999 -0.026290 20 1 0 -0.049694 1.057082 -0.497009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485100 0.000000 3 C 2.506092 1.345192 0.000000 4 C 3.025731 2.487671 1.461298 0.000000 5 C 2.873426 3.006288 2.490616 1.345654 0.000000 6 C 2.053000 2.885968 3.056134 2.524465 1.489825 7 C 2.982176 3.819280 4.070657 3.577719 2.525524 8 H 3.157738 4.261543 4.792810 4.496725 3.473608 9 H 3.974265 4.748199 4.783610 3.994540 2.789397 10 H 3.180011 3.672452 3.869988 3.553369 2.809937 11 H 2.460717 3.543500 3.798206 3.229405 2.153217 12 H 3.911147 4.091419 3.454597 2.097425 1.093452 13 H 4.102103 3.417818 2.175792 1.088634 2.094382 14 H 3.476746 2.098561 1.088576 2.174849 3.411019 15 H 2.203385 1.092849 2.102661 3.458398 4.084088 16 C 1.516496 2.541981 3.746437 4.365230 4.084384 17 H 2.173761 3.482833 4.611897 5.008304 4.469307 18 H 2.174087 2.841389 3.895642 4.479226 4.200208 19 H 2.163488 2.811606 4.142790 5.028910 4.960573 20 H 1.094953 2.139875 3.016159 3.421366 3.234255 6 7 8 9 10 6 C 0.000000 7 C 1.519073 0.000000 8 H 2.176367 1.095011 0.000000 9 H 2.166355 1.100581 1.770515 0.000000 10 H 2.171541 1.095531 1.776695 1.767959 0.000000 11 H 1.093347 2.173843 2.480779 2.586343 3.083178 12 H 2.198866 2.866724 3.865902 2.691114 3.224785 13 H 3.487712 4.437753 5.429185 4.673097 4.356605 14 H 4.124394 5.053213 5.797545 5.733160 4.718328 15 H 3.898072 4.677453 4.991638 5.667972 4.406986 16 C 2.951692 3.213598 2.932704 4.297855 3.283455 17 H 3.109304 3.214085 2.616050 4.201823 3.552123 18 H 3.153970 2.973782 2.726931 4.054002 2.719708 19 H 3.950799 4.306222 4.006352 5.394820 4.294779 20 H 2.457917 3.633802 3.726513 4.511636 4.063824 11 12 13 14 15 11 H 0.000000 12 H 2.626624 0.000000 13 H 4.126701 2.380445 0.000000 14 H 4.877584 4.254593 2.430476 0.000000 15 H 4.528815 5.161844 4.277500 2.396210 0.000000 16 C 3.314416 5.039889 5.441423 4.594601 2.753699 17 H 3.172944 5.305378 6.095603 5.541486 3.795665 18 H 3.766426 5.090905 5.507251 4.667015 3.001189 19 H 4.259133 5.974587 6.073571 4.826787 2.606866 20 H 2.397998 4.203427 4.437921 3.957464 2.779172 16 17 18 19 20 16 C 0.000000 17 H 1.095096 0.000000 18 H 1.095715 1.774275 0.000000 19 H 1.100442 1.769544 1.767921 0.000000 20 H 2.171839 2.475297 3.085065 2.584842 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): 2.4216336 2.0929500 1.2454059 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 355.7348895239 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000174 0.000190 0.000084 Rot= 1.000000 0.000024 0.000022 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) = -311.999810728 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.048715030 -0.030036528 -0.020214614 2 6 -0.000003723 0.000007975 0.000013683 3 6 -0.000008031 -0.000004071 -0.000013878 4 6 0.000008438 -0.000004989 -0.000007750 5 6 0.000001663 0.000012965 0.000020406 6 6 -0.048721399 0.030024721 0.020197052 7 6 -0.000004236 0.000001010 0.000001650 8 1 -0.000000353 -0.000000129 -0.000000200 9 1 0.000000454 -0.000000804 -0.000000064 10 1 0.000001108 0.000000096 -0.000001287 11 1 0.000004889 0.000000026 -0.000001020 12 1 -0.000000510 0.000000495 -0.000002827 13 1 0.000000503 -0.000001939 -0.000002007 14 1 -0.000000722 -0.000001342 0.000001209 15 1 0.000002554 0.000006448 -0.000000247 16 6 0.000004622 -0.000002270 0.000003873 17 1 -0.000000424 0.000000168 0.000001396 18 1 -0.000000572 -0.000001927 0.000000781 19 1 0.000000836 0.000000059 0.000000639 20 1 -0.000000127 0.000000036 0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.048721399 RMS 0.011080883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059181926 RMS 0.006618199 Search for a local minimum. Step number 5 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 5 DE= -3.26D-07 DEPred=-2.32D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.15D-02 DXMaxT set to 5.03D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00249 0.00364 0.00469 0.00607 0.01795 Eigenvalues --- 0.01981 0.02084 0.02380 0.02841 0.04813 Eigenvalues --- 0.05080 0.06850 0.06864 0.07008 0.07084 Eigenvalues --- 0.10802 0.12099 0.12286 0.14478 0.15205 Eigenvalues --- 0.15903 0.15973 0.16007 0.16040 0.16057 Eigenvalues --- 0.16234 0.16384 0.16537 0.20807 0.22119 Eigenvalues --- 0.23253 0.28183 0.28448 0.29883 0.31447 Eigenvalues --- 0.31975 0.33387 0.33808 0.33965 0.34101 Eigenvalues --- 0.34148 0.34265 0.34461 0.34579 0.34788 Eigenvalues --- 0.35031 0.35038 0.35110 0.36834 0.50974 Eigenvalues --- 0.55014 0.63238 1.296451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.63175078D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30734 -0.25028 -0.09879 0.04172 Iteration 1 RMS(Cart)= 0.00122939 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80643 0.00047 0.00007 -0.00003 0.00004 2.80647 R2 3.87961 -0.05918 -0.00000 0.00000 0.00000 3.87961 R3 2.86576 -0.00000 0.00004 -0.00002 0.00002 2.86578 R4 2.06916 -0.00000 0.00001 -0.00001 -0.00000 2.06916 R5 2.54205 -0.00085 -0.00002 -0.00001 -0.00003 2.54202 R6 2.06518 -0.00000 0.00000 0.00000 0.00000 2.06519 R7 2.76145 -0.00146 0.00002 -0.00002 -0.00000 2.76145 R8 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R9 2.54292 -0.00090 -0.00001 -0.00004 -0.00004 2.54287 R10 2.05722 -0.00000 0.00000 -0.00000 -0.00000 2.05722 R11 2.81536 0.00046 -0.00002 0.00003 0.00001 2.81538 R12 2.06633 -0.00000 -0.00000 0.00001 0.00000 2.06633 R13 2.87063 0.00000 0.00002 -0.00001 0.00001 2.87064 R14 2.06613 0.00000 0.00002 -0.00001 0.00001 2.06614 R15 2.06927 0.00000 -0.00001 0.00000 -0.00000 2.06927 R16 2.07980 0.00000 -0.00001 0.00001 0.00000 2.07980 R17 2.07025 -0.00000 0.00000 -0.00001 -0.00000 2.07025 R18 2.06943 -0.00000 -0.00000 -0.00000 -0.00001 2.06943 R19 2.07060 0.00000 -0.00000 0.00000 0.00000 2.07060 R20 2.07953 -0.00000 -0.00000 -0.00000 -0.00000 2.07953 A1 2.02010 -0.00000 -0.00017 0.00002 -0.00014 2.01996 A2 1.94032 -0.00000 -0.00009 0.00003 -0.00006 1.94027 A3 1.94638 0.00000 -0.00011 0.00006 -0.00005 1.94633 A4 2.17365 -0.00252 0.00012 -0.00001 0.00012 2.17377 A5 2.03562 0.00126 -0.00011 0.00002 -0.00009 2.03553 A6 2.07379 0.00126 -0.00001 -0.00002 -0.00003 2.07377 A7 2.17812 -0.00460 0.00005 0.00002 0.00008 2.17820 A8 2.07287 0.00226 -0.00001 -0.00004 -0.00005 2.07282 A9 2.02980 0.00232 -0.00005 0.00002 -0.00003 2.02978 A10 2.18204 -0.00461 0.00008 -0.00005 0.00003 2.18208 A11 2.03117 0.00228 -0.00003 0.00003 -0.00000 2.03117 A12 2.06531 0.00233 -0.00003 0.00002 -0.00002 2.06530 A13 2.19474 -0.00265 0.00003 0.00004 0.00006 2.19481 A14 2.06380 0.00132 -0.00000 0.00001 -0.00000 2.06380 A15 2.02169 0.00133 0.00000 -0.00005 -0.00005 2.02164 A16 1.99212 0.00001 -0.00002 -0.00000 -0.00002 1.99210 A17 1.95509 -0.00001 -0.00009 0.00001 -0.00008 1.95501 A18 1.94772 0.00000 -0.00010 0.00005 -0.00004 1.94767 A19 1.94949 -0.00000 0.00001 0.00001 0.00002 1.94951 A20 1.92962 0.00000 -0.00002 0.00000 -0.00002 1.92961 A21 1.94216 0.00000 0.00002 -0.00000 0.00002 1.94218 A22 1.87606 -0.00000 0.00000 -0.00001 -0.00001 1.87605 A23 1.89198 0.00000 -0.00001 0.00001 -0.00001 1.89197 A24 1.87148 -0.00000 -0.00000 -0.00001 -0.00001 1.87147 A25 1.94894 -0.00000 0.00002 -0.00002 0.00001 1.94894 A26 1.94873 0.00000 -0.00000 0.00002 0.00001 1.94875 A27 1.92893 -0.00000 -0.00002 -0.00001 -0.00003 1.92891 A28 1.88787 -0.00000 -0.00000 0.00001 0.00001 1.88787 A29 1.87463 0.00000 0.00000 -0.00001 -0.00001 1.87462 A30 1.87137 0.00000 -0.00001 0.00001 0.00000 1.87137 D1 2.53922 -0.00015 -0.00114 -0.00012 -0.00126 2.53796 D2 -0.61908 0.00014 -0.00107 -0.00017 -0.00124 -0.62032 D3 -1.49999 -0.00015 -0.00152 0.00001 -0.00151 -1.50149 D4 1.62490 0.00014 -0.00145 -0.00004 -0.00149 1.62341 D5 3.10906 -0.00000 -0.00033 0.00003 -0.00030 3.10876 D6 -1.05802 -0.00000 -0.00031 0.00004 -0.00028 -1.05830 D7 1.02340 0.00000 -0.00034 0.00005 -0.00028 1.02312 D8 0.86806 -0.00000 0.00004 -0.00009 -0.00005 0.86801 D9 2.98416 0.00000 0.00006 -0.00008 -0.00002 2.98413 D10 -1.21760 0.00000 0.00003 -0.00006 -0.00003 -1.21763 D11 -0.13593 0.00035 0.00013 0.00015 0.00028 -0.13565 D12 3.08281 0.00054 0.00013 0.00004 0.00017 3.08298 D13 3.02271 0.00006 0.00006 0.00020 0.00027 3.02297 D14 -0.04174 0.00025 0.00006 0.00010 0.00016 -0.04158 D15 -0.15834 0.00058 0.00081 -0.00012 0.00068 -0.15766 D16 3.08893 0.00042 0.00059 -0.00006 0.00053 3.08947 D17 2.90782 0.00041 0.00081 -0.00002 0.00079 2.90861 D18 -0.12809 0.00024 0.00059 0.00005 0.00064 -0.12745 D19 0.07734 0.00012 0.00003 -0.00008 -0.00005 0.07730 D20 -2.97810 0.00002 -0.00033 0.00007 -0.00026 -2.97836 D21 3.11136 0.00027 0.00025 -0.00014 0.00011 3.11147 D22 0.05591 0.00017 -0.00011 0.00001 -0.00011 0.05581 D23 -2.01151 -0.00005 -0.00101 0.00009 -0.00093 -2.01243 D24 2.03685 -0.00005 -0.00078 0.00001 -0.00077 2.03607 D25 1.04577 0.00005 -0.00066 -0.00005 -0.00071 1.04506 D26 -1.18906 0.00005 -0.00043 -0.00014 -0.00056 -1.18962 D27 -3.11348 0.00000 -0.00002 0.00008 0.00006 -3.11342 D28 -1.02520 0.00000 -0.00003 0.00008 0.00006 -1.02514 D29 1.05256 0.00000 -0.00003 0.00007 0.00004 1.05260 D30 -0.87490 -0.00000 -0.00025 0.00014 -0.00011 -0.87501 D31 1.21338 -0.00000 -0.00026 0.00014 -0.00012 1.21327 D32 -2.99204 -0.00000 -0.00026 0.00013 -0.00013 -2.99217 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004239 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-2.020709D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200002 0.127787 0.062156 2 6 0 -0.037518 0.349129 1.521675 3 6 0 1.139083 0.311619 2.172601 4 6 0 2.407039 -0.108514 1.580006 5 6 0 2.542531 -0.674275 0.366632 6 6 0 1.448110 -0.887708 -0.621442 7 6 0 1.147529 -2.348597 -0.909638 8 1 0 0.358097 -2.459040 -1.660400 9 1 0 2.043552 -2.858945 -1.294305 10 1 0 0.837648 -2.877382 -0.001594 11 1 0 1.611085 -0.321185 -1.542263 12 1 0 3.517653 -1.087234 0.094156 13 1 0 3.286099 -0.038077 2.218296 14 1 0 1.156863 0.542422 3.236281 15 1 0 -0.945703 0.571402 2.087464 16 6 0 -1.475373 -0.576309 -0.359115 17 1 0 -1.541982 -0.675150 -1.447703 18 1 0 -1.548425 -1.577552 0.079940 19 1 0 -2.357365 -0.009095 -0.025458 20 1 0 -0.050419 1.056802 -0.497732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485122 0.000000 3 C 2.506176 1.345177 0.000000 4 C 3.025949 2.487709 1.461298 0.000000 5 C 2.873586 3.006349 2.490618 1.345631 0.000000 6 C 2.053000 2.886140 3.056233 2.524493 1.489832 7 C 2.982063 3.820123 4.071488 3.578082 2.525520 8 H 3.157585 4.262384 4.793577 4.497040 3.473614 9 H 3.974177 4.748929 4.784347 3.994829 2.789350 10 H 3.179909 3.673777 3.871397 3.554023 2.809964 11 H 2.460848 3.543293 3.797820 3.229139 2.153170 12 H 3.911299 4.091478 3.454608 2.097405 1.093454 13 H 4.102359 3.417842 2.175789 1.088633 2.094350 14 H 3.476791 2.098519 1.088578 2.174834 3.411058 15 H 2.203347 1.092851 2.102633 3.458421 4.084208 16 C 1.516506 2.541895 3.746115 4.364876 4.084098 17 H 2.173774 3.482781 4.611770 5.008280 4.469347 18 H 2.174107 2.841397 3.894983 4.478165 4.199289 19 H 2.163477 2.811341 4.142399 5.028613 4.960362 20 H 1.094951 2.139853 3.016768 3.422580 3.235296 6 7 8 9 10 6 C 0.000000 7 C 1.519080 0.000000 8 H 2.176384 1.095009 0.000000 9 H 2.166349 1.100582 1.770511 0.000000 10 H 2.171561 1.095529 1.776687 1.767949 0.000000 11 H 1.093353 2.173822 2.480799 2.586260 3.083182 12 H 2.198840 2.866379 3.865632 2.690680 3.224318 13 H 3.487720 4.438013 5.429415 4.673284 4.357118 14 H 4.124575 5.054377 5.798645 5.734259 4.720254 15 H 3.898399 4.678743 4.992991 5.669152 4.408925 16 C 2.951701 3.213050 2.932512 4.297422 3.282198 17 H 3.109428 3.213006 2.614919 4.201017 3.550169 18 H 3.153894 2.973541 2.727752 4.053741 2.718373 19 H 3.950798 4.305732 4.006120 5.394413 4.293688 20 H 2.458050 3.633385 3.725564 4.511354 4.063572 11 12 13 14 15 11 H 0.000000 12 H 2.626728 0.000000 13 H 4.126454 2.380403 0.000000 14 H 4.877152 4.254651 2.430415 0.000000 15 H 4.528664 5.161966 4.277468 2.396123 0.000000 16 C 3.315290 5.039524 5.440989 4.594246 2.753823 17 H 3.174282 5.305379 6.095554 5.541295 3.795635 18 H 3.767295 5.089770 5.505922 4.666408 3.001904 19 H 4.259894 5.974323 6.073217 4.826273 2.606570 20 H 2.398017 4.204564 4.439360 3.957899 2.778558 16 17 18 19 20 16 C 0.000000 17 H 1.095093 0.000000 18 H 1.095716 1.774278 0.000000 19 H 1.100441 1.769537 1.767923 0.000000 20 H 2.171810 2.475251 3.085052 2.584798 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): 2.4214427 2.0932065 1.2452711 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 355.7324099246 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000039 0.000056 0.000023 Rot= 1.000000 0.000002 0.000006 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) = -311.999810749 A.U. after 7 cycles NFock= 7 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 0.048713716 -0.030020368 -0.020207103 2 6 0.000001224 0.000004661 0.000003863 3 6 0.000000594 0.000000989 -0.000002331 4 6 0.000002038 -0.000004833 0.000001795 5 6 0.000000140 0.000003612 0.000001615 6 6 -0.048718312 0.030016007 0.020202878 7 6 -0.000000566 0.000000019 0.000000625 8 1 0.000000079 0.000000116 0.000000136 9 1 -0.000000170 0.000000337 -0.000000160 10 1 0.000000232 0.000000026 -0.000000340 11 1 -0.000000165 0.000000392 0.000000285 12 1 -0.000000114 0.000000624 -0.000003474 13 1 -0.000000351 0.000000966 -0.000000664 14 1 -0.000000485 0.000000125 0.000000430 15 1 0.000001146 -0.000000417 0.000001028 16 6 0.000000778 -0.000001020 0.000000502 17 1 -0.000000767 -0.000000344 0.000000373 18 1 0.000000013 0.000000487 0.000000716 19 1 -0.000000331 -0.000000321 0.000000852 20 1 0.000001304 -0.000001057 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.048718312 RMS 0.011079385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059179622 RMS 0.006617907 Search for a local minimum. Step number 6 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 5 6 DE= -2.17D-08 DEPred=-2.02D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.51D-03 DXMaxT set to 5.03D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00246 0.00365 0.00465 0.00480 0.01788 Eigenvalues --- 0.01981 0.02090 0.02365 0.02824 0.04850 Eigenvalues --- 0.05419 0.06850 0.06865 0.07009 0.07084 Eigenvalues --- 0.10809 0.12093 0.12299 0.14538 0.15203 Eigenvalues --- 0.15898 0.15981 0.16018 0.16054 0.16096 Eigenvalues --- 0.16228 0.16394 0.16539 0.20809 0.22048 Eigenvalues --- 0.23158 0.28207 0.28470 0.29861 0.31652 Eigenvalues --- 0.31801 0.33387 0.33802 0.33965 0.34102 Eigenvalues --- 0.34155 0.34269 0.34466 0.34595 0.34791 Eigenvalues --- 0.35035 0.35038 0.35095 0.36823 0.51012 Eigenvalues --- 0.55014 0.62974 1.286151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.59182959D-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: 1.17103 -0.17103 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022419 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80647 0.00047 0.00001 0.00001 0.00002 2.80649 R2 3.87961 -0.05918 0.00000 0.00000 0.00000 3.87961 R3 2.86578 -0.00000 0.00000 0.00000 0.00000 2.86579 R4 2.06916 0.00000 -0.00000 0.00000 0.00000 2.06916 R5 2.54202 -0.00084 -0.00001 -0.00000 -0.00001 2.54201 R6 2.06519 -0.00000 0.00000 -0.00000 0.00000 2.06519 R7 2.76145 -0.00147 -0.00000 -0.00000 0.00000 2.76145 R8 2.05711 0.00000 0.00000 0.00000 0.00000 2.05712 R9 2.54287 -0.00089 -0.00001 0.00000 -0.00000 2.54287 R10 2.05722 -0.00000 -0.00000 -0.00000 -0.00000 2.05722 R11 2.81538 0.00045 0.00000 0.00000 0.00000 2.81538 R12 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 R13 2.87064 -0.00000 0.00000 -0.00000 0.00000 2.87064 R14 2.06614 -0.00000 0.00000 -0.00000 0.00000 2.06614 R15 2.06927 -0.00000 -0.00000 -0.00000 -0.00000 2.06927 R16 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 R17 2.07025 -0.00000 -0.00000 -0.00000 -0.00000 2.07025 R18 2.06943 0.00000 -0.00000 0.00000 0.00000 2.06943 R19 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 R20 2.07953 0.00000 -0.00000 0.00000 0.00000 2.07953 A1 2.01996 0.00000 -0.00002 0.00001 -0.00002 2.01994 A2 1.94027 0.00000 -0.00001 0.00001 0.00000 1.94027 A3 1.94633 -0.00000 -0.00001 -0.00000 -0.00001 1.94632 A4 2.17377 -0.00250 0.00002 0.00001 0.00003 2.17380 A5 2.03553 0.00126 -0.00002 0.00000 -0.00002 2.03551 A6 2.07377 0.00125 -0.00000 -0.00001 -0.00001 2.07375 A7 2.17820 -0.00460 0.00001 -0.00000 0.00002 2.17822 A8 2.07282 0.00226 -0.00001 -0.00001 -0.00002 2.07280 A9 2.02978 0.00232 -0.00000 0.00001 0.00000 2.02978 A10 2.18208 -0.00462 0.00001 -0.00001 0.00000 2.18208 A11 2.03117 0.00228 -0.00000 -0.00000 -0.00000 2.03116 A12 2.06530 0.00234 -0.00000 0.00001 0.00001 2.06531 A13 2.19481 -0.00266 0.00001 0.00000 0.00001 2.19482 A14 2.06380 0.00132 -0.00000 0.00002 0.00001 2.06382 A15 2.02164 0.00133 -0.00001 -0.00002 -0.00003 2.02162 A16 1.99210 -0.00000 -0.00000 -0.00000 -0.00001 1.99209 A17 1.95501 -0.00000 -0.00001 -0.00000 -0.00002 1.95499 A18 1.94767 0.00000 -0.00001 0.00000 -0.00000 1.94767 A19 1.94951 -0.00000 0.00000 -0.00000 0.00000 1.94951 A20 1.92961 -0.00000 -0.00000 -0.00000 -0.00001 1.92960 A21 1.94218 0.00000 0.00000 0.00000 0.00001 1.94219 A22 1.87605 0.00000 -0.00000 -0.00000 -0.00000 1.87605 A23 1.89197 0.00000 -0.00000 0.00000 0.00000 1.89197 A24 1.87147 0.00000 -0.00000 0.00000 -0.00000 1.87147 A25 1.94894 0.00000 0.00000 0.00000 0.00000 1.94895 A26 1.94875 -0.00000 0.00000 -0.00001 -0.00000 1.94874 A27 1.92891 0.00000 -0.00000 0.00000 -0.00000 1.92891 A28 1.88787 0.00000 0.00000 0.00000 0.00000 1.88788 A29 1.87462 -0.00000 -0.00000 -0.00000 -0.00000 1.87462 A30 1.87137 -0.00000 0.00000 -0.00000 -0.00000 1.87137 D1 2.53796 -0.00014 -0.00021 -0.00004 -0.00026 2.53770 D2 -0.62032 0.00014 -0.00021 0.00001 -0.00020 -0.62052 D3 -1.50149 -0.00014 -0.00026 -0.00003 -0.00029 -1.50178 D4 1.62341 0.00014 -0.00025 0.00002 -0.00023 1.62318 D5 3.10876 0.00000 -0.00005 0.00001 -0.00005 3.10871 D6 -1.05830 0.00000 -0.00005 0.00001 -0.00004 -1.05834 D7 1.02312 0.00000 -0.00005 0.00000 -0.00005 1.02307 D8 0.86801 -0.00000 -0.00001 -0.00001 -0.00002 0.86799 D9 2.98413 -0.00000 -0.00000 -0.00001 -0.00002 2.98412 D10 -1.21763 -0.00000 -0.00001 -0.00002 -0.00002 -1.21765 D11 -0.13565 0.00035 0.00005 0.00002 0.00007 -0.13558 D12 3.08298 0.00053 0.00003 0.00003 0.00006 3.08304 D13 3.02297 0.00006 0.00005 -0.00003 0.00001 3.02299 D14 -0.04158 0.00024 0.00003 -0.00003 0.00000 -0.04158 D15 -0.15766 0.00057 0.00012 0.00006 0.00017 -0.15749 D16 3.08947 0.00041 0.00009 -0.00003 0.00006 3.08953 D17 2.90861 0.00040 0.00013 0.00005 0.00018 2.90879 D18 -0.12745 0.00024 0.00011 -0.00004 0.00007 -0.12738 D19 0.07730 0.00011 -0.00001 -0.00008 -0.00009 0.07721 D20 -2.97836 0.00002 -0.00004 -0.00009 -0.00013 -2.97849 D21 3.11147 0.00027 0.00002 0.00000 0.00002 3.11149 D22 0.05581 0.00017 -0.00002 -0.00000 -0.00002 0.05579 D23 -2.01243 -0.00005 -0.00016 0.00004 -0.00012 -2.01256 D24 2.03607 -0.00005 -0.00013 0.00004 -0.00010 2.03598 D25 1.04506 0.00005 -0.00012 0.00004 -0.00008 1.04498 D26 -1.18962 0.00005 -0.00010 0.00004 -0.00005 -1.18967 D27 -3.11342 0.00000 0.00001 0.00003 0.00004 -3.11338 D28 -1.02514 0.00000 0.00001 0.00003 0.00004 -1.02511 D29 1.05260 0.00000 0.00001 0.00003 0.00003 1.05263 D30 -0.87501 0.00000 -0.00002 0.00002 0.00001 -0.87500 D31 1.21327 -0.00000 -0.00002 0.00002 0.00000 1.21327 D32 -2.99217 -0.00000 -0.00002 0.00002 -0.00000 -2.99217 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-6.907307D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4851 -DE/DX = 0.0005 ! ! R2 R(1,6) 2.053 -DE/DX = -0.0592 ! ! R3 R(1,16) 1.5165 -DE/DX = 0.0 ! ! R4 R(1,20) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3452 -DE/DX = -0.0008 ! ! R6 R(2,15) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4613 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0886 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3456 -DE/DX = -0.0009 ! ! R10 R(4,13) 1.0886 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4898 -DE/DX = 0.0005 ! ! R12 R(5,12) 1.0935 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5191 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0934 -DE/DX = 0.0 ! ! R15 R(7,8) 1.095 -DE/DX = 0.0 ! ! R16 R(7,9) 1.1006 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0955 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0957 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,16) 115.735 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.169 -DE/DX = 0.0 ! ! A3 A(16,1,20) 111.5167 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5479 -DE/DX = -0.0025 ! ! A5 A(1,2,15) 116.6273 -DE/DX = 0.0013 ! ! A6 A(3,2,15) 118.8181 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 124.8017 -DE/DX = -0.0046 ! ! A8 A(2,3,14) 118.764 -DE/DX = 0.0023 ! ! A9 A(4,3,14) 116.2977 -DE/DX = 0.0023 ! ! A10 A(3,4,5) 125.0238 -DE/DX = -0.0046 ! ! A11 A(3,4,13) 116.3774 -DE/DX = 0.0023 ! ! A12 A(5,4,13) 118.3328 -DE/DX = 0.0023 ! ! A13 A(4,5,6) 125.7531 -DE/DX = -0.0027 ! ! A14 A(4,5,12) 118.2472 -DE/DX = 0.0013 ! ! A15 A(6,5,12) 115.8317 -DE/DX = 0.0013 ! ! A16 A(5,6,7) 114.1388 -DE/DX = 0.0 ! ! A17 A(5,6,11) 112.0136 -DE/DX = 0.0 ! ! A18 A(7,6,11) 111.5935 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.6985 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.5582 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.2788 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.4899 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.4019 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.2273 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.6663 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6549 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.5183 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1672 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.408 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.2218 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 145.4145 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -35.5418 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -86.0291 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 93.0146 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 178.1188 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.6362 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 58.6204 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 49.7333 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 170.9783 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -69.7651 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -7.772 -DE/DX = 0.0003 ! ! D12 D(1,2,3,14) 176.6418 -DE/DX = 0.0005 ! ! D13 D(15,2,3,4) 173.2037 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -2.3825 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -9.0332 -DE/DX = 0.0006 ! ! D16 D(2,3,4,13) 177.0134 -DE/DX = 0.0004 ! ! D17 D(14,3,4,5) 166.6511 -DE/DX = 0.0004 ! ! D18 D(14,3,4,13) -7.3023 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) 4.4287 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -170.6476 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 178.274 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 3.1977 -DE/DX = 0.0002 ! ! D23 D(4,5,6,7) -115.3039 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 116.6584 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 59.8775 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -68.1602 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -178.386 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -58.7365 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 60.3096 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -50.1344 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 69.5152 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -171.4388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02526601 RMS(Int)= 0.00164304 Iteration 2 RMS(Cart)= 0.00008308 RMS(Int)= 0.00164232 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00164232 Iteration 1 RMS(Cart)= 0.00062431 RMS(Int)= 0.00004063 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00004112 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221658 0.136951 0.064297 2 6 0 -0.045074 0.355722 1.522183 3 6 0 1.135190 0.312540 2.167568 4 6 0 2.404265 -0.111959 1.577431 5 6 0 2.550423 -0.681052 0.366018 6 6 0 1.468899 -0.900650 -0.634281 7 6 0 1.175692 -2.363294 -0.921172 8 1 0 0.395748 -2.478360 -1.681100 9 1 0 2.077671 -2.872522 -1.293191 10 1 0 0.856183 -2.889871 -0.015185 11 1 0 1.641570 -0.336780 -1.554964 12 1 0 3.528942 -1.093258 0.104809 13 1 0 3.280092 -0.041180 2.220110 14 1 0 1.155484 0.543883 3.231087 15 1 0 -0.948184 0.582200 2.094391 16 6 0 -1.504301 -0.560200 -0.346319 17 1 0 -1.581172 -0.657412 -1.434377 18 1 0 -1.578475 -1.561579 0.092234 19 1 0 -2.380386 0.011063 -0.004113 20 1 0 -0.072404 1.065852 -0.495868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484747 0.000000 3 C 2.509107 1.345887 0.000000 4 C 3.040888 2.494200 1.462536 0.000000 5 C 2.905959 3.024603 2.497137 1.346384 0.000000 6 C 2.103000 2.919061 3.071409 2.527570 1.489469 7 C 3.029019 3.853998 4.086813 3.580631 2.525209 8 H 3.204286 4.299694 4.811252 4.500224 3.473274 9 H 4.023260 4.780580 4.796848 3.995978 2.789088 10 H 3.213986 3.702652 3.885575 3.556652 2.809742 11 H 2.513572 3.576753 3.812517 3.231741 2.152838 12 H 3.947411 4.108781 3.458510 2.096774 1.093455 13 H 4.116007 3.420725 2.174507 1.088632 2.092728 14 H 3.477165 2.096926 1.088579 2.173513 3.413934 15 H 2.201674 1.092851 2.102028 3.462372 4.101626 16 C 1.516509 2.541566 3.748096 4.379340 4.118594 17 H 2.173779 3.482426 4.614482 5.025158 4.506891 18 H 2.174106 2.841147 3.896578 4.491038 4.230613 19 H 2.163478 2.811059 4.143232 5.040764 4.992885 20 H 1.094952 2.139524 3.019877 3.437978 3.267070 6 7 8 9 10 6 C 0.000000 7 C 1.519080 0.000000 8 H 2.176385 1.095008 0.000000 9 H 2.166344 1.100582 1.770509 0.000000 10 H 2.171566 1.095528 1.776687 1.767947 0.000000 11 H 1.093354 2.173820 2.480796 2.586252 3.083185 12 H 2.197073 2.864161 3.863274 2.688191 3.222710 13 H 3.488074 4.437157 5.429431 4.669646 4.357398 14 H 4.138354 5.068860 5.817279 5.743810 4.734821 15 H 3.935325 4.720212 5.042570 5.706717 4.445371 16 C 3.006451 3.280848 3.011837 4.367371 3.333001 17 H 3.162634 3.282333 2.699062 4.279461 3.597037 18 H 3.201740 3.042231 2.807625 4.123758 2.775510 19 H 4.005662 4.373129 4.088573 5.463613 4.346368 20 H 2.502379 3.673917 3.766348 4.557339 4.091586 11 12 13 14 15 11 H 0.000000 12 H 2.624744 0.000000 13 H 4.125932 2.375561 0.000000 14 H 4.890617 4.252899 2.424527 0.000000 15 H 4.568276 5.177862 4.275831 2.391437 0.000000 16 C 3.377461 5.081457 5.454022 4.592526 2.751619 17 H 3.240897 5.354655 6.112848 5.540664 3.793352 18 H 3.818650 5.128859 5.517712 4.664751 3.000281 19 H 4.324612 6.012616 6.082016 4.822116 2.604058 20 H 2.454947 4.241729 4.454356 3.958580 2.776752 16 17 18 19 20 16 C 0.000000 17 H 1.095094 0.000000 18 H 1.095714 1.774279 0.000000 19 H 1.100442 1.769536 1.767921 0.000000 20 H 2.171806 2.475242 3.085046 2.584800 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): 2.3685447 2.0888785 1.2293681 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 354.2996547654 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-13362/557159/Gau-28195.chk" B after Tr= -0.001410 -0.000944 -0.002587 Rot= 1.000000 0.000016 -0.000048 -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) = -311.993993169 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 0.046890306 -0.028247287 -0.018943664 2 6 0.001003567 -0.000437835 -0.000922259 3 6 0.000484860 -0.000124101 -0.000545269 4 6 -0.000654166 0.000227073 -0.000195486 5 6 -0.001225961 0.000412534 0.000444458 6 6 -0.046697335 0.028415920 0.019944516 7 6 -0.000885641 0.000736003 0.000384792 8 1 -0.000125880 0.000066649 -0.000062826 9 1 0.000199869 -0.000039763 -0.000065605 10 1 0.000032248 -0.000001008 -0.000040770 11 1 -0.001440772 0.001010918 0.000481963 12 1 0.000126529 -0.000315005 0.000096785 13 1 -0.000000035 0.000031112 0.000084396 14 1 0.000064381 0.000000602 0.000055744 15 1 -0.000155020 -0.000191883 0.000143167 16 6 0.001352264 -0.000911473 -0.000482564 17 1 0.000032309 -0.000026680 0.000002727 18 1 -0.000035052 -0.000076618 0.000010970 19 1 -0.000008814 0.000164346 0.000141768 20 1 0.001042343 -0.000693503 -0.000532844 ------------------------------------------------------------------- Cartesian Forces: Max 0.046890306 RMS 0.010611508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060752793 RMS 0.006808083 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 --- 0.00247 0.00365 0.00465 0.00480 0.01788 Eigenvalues --- 0.01981 0.02090 0.02365 0.02824 0.04850 Eigenvalues --- 0.05419 0.06850 0.06865 0.07009 0.07084 Eigenvalues --- 0.10809 0.12093 0.12300 0.14538 0.15204 Eigenvalues --- 0.15899 0.15981 0.16018 0.16054 0.16096 Eigenvalues --- 0.16228 0.16394 0.16538 0.20807 0.22047 Eigenvalues --- 0.23158 0.28205 0.28470 0.29861 0.31652 Eigenvalues --- 0.31805 0.33387 0.33802 0.33965 0.34102 Eigenvalues --- 0.34155 0.34270 0.34466 0.34595 0.34791 Eigenvalues --- 0.35035 0.35038 0.35095 0.36824 0.51011 Eigenvalues --- 0.54992 0.62957 1.286161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.63414365D-04 EMin= 2.46791388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05598561 RMS(Int)= 0.00094085 Iteration 2 RMS(Cart)= 0.00160446 RMS(Int)= 0.00008574 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00008574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008574 Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80577 -0.00045 0.00000 -0.00782 -0.00779 2.79797 R2 3.97409 -0.06075 0.00000 0.00000 0.00000 3.97409 R3 2.86579 -0.00065 0.00000 -0.00283 -0.00283 2.86296 R4 2.06916 -0.00017 0.00000 -0.00214 -0.00214 2.06702 R5 2.54336 -0.00095 0.00000 0.00078 0.00072 2.54408 R6 2.06519 0.00016 0.00000 0.00083 0.00083 2.06602 R7 2.76379 -0.00212 0.00000 -0.00543 -0.00553 2.75826 R8 2.05712 0.00006 0.00000 0.00020 0.00020 2.05731 R9 2.54430 -0.00116 0.00000 0.00084 0.00078 2.54508 R10 2.05722 0.00005 0.00000 0.00018 0.00018 2.05740 R11 2.81469 -0.00028 0.00000 -0.00698 -0.00695 2.80774 R12 2.06633 0.00021 0.00000 0.00118 0.00118 2.06751 R13 2.87064 -0.00062 0.00000 -0.00415 -0.00415 2.86650 R14 2.06614 -0.00011 0.00000 -0.00098 -0.00098 2.06516 R15 2.06927 0.00013 0.00000 -0.00014 -0.00014 2.06913 R16 2.07980 0.00020 0.00000 0.00096 0.00096 2.08076 R17 2.07025 -0.00004 0.00000 -0.00001 -0.00001 2.07024 R18 2.06943 -0.00000 0.00000 -0.00022 -0.00022 2.06920 R19 2.07060 0.00008 0.00000 0.00003 0.00003 2.07063 R20 2.07953 0.00014 0.00000 0.00078 0.00078 2.08031 A1 2.01994 0.00128 0.00000 0.00723 0.00712 2.02706 A2 1.94027 -0.00009 0.00000 0.00798 0.00782 1.94809 A3 1.94632 0.00024 0.00000 0.00828 0.00813 1.95445 A4 2.17781 -0.00272 0.00000 0.00171 0.00151 2.17932 A5 2.03350 0.00138 0.00000 0.00019 0.00025 2.03376 A6 2.07175 0.00134 0.00000 -0.00171 -0.00165 2.07010 A7 2.18556 -0.00458 0.00000 0.00025 -0.00019 2.18537 A8 2.06919 0.00233 0.00000 -0.00089 -0.00085 2.06834 A9 2.02608 0.00222 0.00000 -0.00119 -0.00115 2.02493 A10 2.18944 -0.00463 0.00000 0.00045 0.00004 2.18949 A11 2.02753 0.00222 0.00000 -0.00131 -0.00124 2.02629 A12 2.06158 0.00240 0.00000 -0.00132 -0.00124 2.06034 A13 2.19907 -0.00302 0.00000 0.00420 0.00401 2.20308 A14 2.06170 0.00149 0.00000 -0.00277 -0.00268 2.05902 A15 2.01948 0.00153 0.00000 -0.00112 -0.00103 2.01845 A16 1.99209 0.00138 0.00000 0.01152 0.01141 2.00350 A17 1.95499 -0.00003 0.00000 0.00444 0.00429 1.95928 A18 1.94767 0.00008 0.00000 0.00610 0.00597 1.95364 A19 1.94951 -0.00011 0.00000 -0.00058 -0.00058 1.94893 A20 1.92960 -0.00008 0.00000 0.00080 0.00080 1.93040 A21 1.94219 0.00006 0.00000 0.00161 0.00161 1.94380 A22 1.87605 0.00009 0.00000 -0.00040 -0.00040 1.87565 A23 1.89197 0.00003 0.00000 -0.00080 -0.00080 1.89117 A24 1.87147 0.00002 0.00000 -0.00073 -0.00073 1.87074 A25 1.94895 0.00001 0.00000 0.00018 0.00018 1.94913 A26 1.94874 0.00009 0.00000 -0.00036 -0.00036 1.94838 A27 1.92891 -0.00025 0.00000 0.00095 0.00095 1.92986 A28 1.88788 -0.00002 0.00000 -0.00012 -0.00012 1.88775 A29 1.87462 0.00012 0.00000 -0.00022 -0.00022 1.87440 A30 1.87137 0.00006 0.00000 -0.00047 -0.00047 1.87091 D1 2.53792 -0.00111 0.00000 -0.01378 -0.01382 2.52411 D2 -0.62075 -0.00070 0.00000 -0.00061 -0.00062 -0.62136 D3 -1.50156 0.00027 0.00000 0.01168 0.01169 -1.48987 D4 1.62296 0.00068 0.00000 0.02485 0.02489 1.64785 D5 3.10871 0.00059 0.00000 -0.00019 -0.00017 3.10855 D6 -1.05834 0.00064 0.00000 -0.00048 -0.00045 -1.05880 D7 1.02307 0.00060 0.00000 -0.00067 -0.00064 1.02243 D8 0.86799 -0.00063 0.00000 -0.02559 -0.02561 0.84238 D9 2.98412 -0.00059 0.00000 -0.02587 -0.02590 2.95822 D10 -1.21765 -0.00062 0.00000 -0.02607 -0.02609 -1.24374 D11 -0.13612 0.00005 0.00000 -0.03083 -0.03081 -0.16693 D12 3.08222 0.00037 0.00000 -0.00095 -0.00092 3.08130 D13 3.02290 -0.00037 0.00000 -0.04429 -0.04428 2.97862 D14 -0.04195 -0.00005 0.00000 -0.01440 -0.01439 -0.05634 D15 -0.15838 0.00045 0.00000 0.02577 0.02580 -0.13257 D16 3.08889 0.00033 0.00000 0.05065 0.05066 3.13956 D17 2.90817 0.00015 0.00000 -0.00344 -0.00342 2.90475 D18 -0.12775 0.00003 0.00000 0.02143 0.02144 -0.10630 D19 0.07703 0.00003 0.00000 0.04125 0.04124 0.11828 D20 -2.97852 -0.00008 0.00000 0.03688 0.03688 -2.94164 D21 3.11108 0.00013 0.00000 0.01593 0.01595 3.12703 D22 0.05553 0.00002 0.00000 0.01157 0.01159 0.06711 D23 -2.01248 0.00017 0.00000 -0.08954 -0.08953 -2.10201 D24 2.03605 -0.00110 0.00000 -0.11194 -0.11196 1.92410 D25 1.04490 0.00028 0.00000 -0.08536 -0.08534 0.95957 D26 -1.18975 -0.00099 0.00000 -0.10775 -0.10777 -1.29751 D27 -3.11338 -0.00062 0.00000 -0.00582 -0.00585 -3.11923 D28 -1.02511 -0.00063 0.00000 -0.00617 -0.00620 -1.03131 D29 1.05263 -0.00062 0.00000 -0.00552 -0.00555 1.04708 D30 -0.87500 0.00059 0.00000 0.01561 0.01564 -0.85936 D31 1.21327 0.00057 0.00000 0.01526 0.01529 1.22856 D32 -2.99217 0.00058 0.00000 0.01591 0.01594 -2.97623 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.186806 0.001800 NO RMS Displacement 0.055828 0.001200 NO Predicted change in Energy=-1.975452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223280 0.132320 0.071112 2 6 0 -0.040156 0.392159 1.517209 3 6 0 1.142712 0.368607 2.159630 4 6 0 2.400452 -0.104952 1.590162 5 6 0 2.536665 -0.717943 0.398713 6 6 0 1.471243 -0.903762 -0.620070 7 6 0 1.172572 -2.348758 -0.971818 8 1 0 0.397585 -2.425565 -1.741480 9 1 0 2.074312 -2.847435 -1.359867 10 1 0 0.843131 -2.913694 -0.092908 11 1 0 1.639099 -0.293103 -1.510695 12 1 0 3.496304 -1.192111 0.172283 13 1 0 3.270403 -0.055564 2.242906 14 1 0 1.165686 0.631554 3.215831 15 1 0 -0.942516 0.622000 2.090099 16 6 0 -1.494508 -0.592528 -0.321109 17 1 0 -1.570970 -0.716543 -1.406349 18 1 0 -1.552966 -1.584360 0.140930 19 1 0 -2.379647 -0.027180 0.008716 20 1 0 -0.067617 1.036955 -0.523735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480624 0.000000 3 C 2.506726 1.346268 0.000000 4 C 3.041017 2.491789 1.459610 0.000000 5 C 2.906470 3.020491 2.494899 1.346797 0.000000 6 C 2.103000 2.920908 3.074668 2.527183 1.485790 7 C 3.031807 3.895971 4.146194 3.620234 2.529557 8 H 3.195894 4.330154 4.856055 4.527313 3.474487 9 H 4.025615 4.821152 4.857742 4.041071 2.800198 10 H 3.231460 3.781710 3.992138 3.625879 2.816215 11 H 2.480233 3.529544 3.762385 3.198496 2.152197 12 H 3.949641 4.101864 3.453228 2.095993 1.094081 13 H 4.117986 3.418610 2.171157 1.088728 2.092406 14 H 3.473862 2.096827 1.088683 2.170227 3.411287 15 H 2.198498 1.093290 2.101719 3.457432 4.094012 16 C 1.515012 2.542471 3.746034 4.365936 4.096856 17 H 2.172493 3.481350 4.610621 5.012516 4.486749 18 H 2.172540 2.844181 3.893059 4.463008 4.188343 19 H 2.163158 2.815069 4.146094 5.035511 4.979897 20 H 1.093818 2.140553 3.018614 3.444398 3.273051 6 7 8 9 10 6 C 0.000000 7 C 1.516886 0.000000 8 H 2.173979 1.094935 0.000000 9 H 2.165377 1.101088 1.770597 0.000000 10 H 2.170772 1.095522 1.776112 1.767875 0.000000 11 H 1.092836 2.175718 2.478308 2.595529 3.084020 12 H 2.193590 2.836640 3.845251 2.666391 3.173877 13 H 3.486122 4.471474 5.453927 4.712234 4.417757 14 H 4.143030 5.139914 5.874597 5.819448 4.860100 15 H 3.936903 4.761758 5.075877 5.748087 4.522741 16 C 2.996986 3.259000 2.992907 4.347424 3.302187 17 H 3.147753 3.221795 2.628360 4.222670 3.518591 18 H 3.191893 3.041558 2.838264 4.123699 2.750108 19 H 3.999141 4.355391 4.065521 5.446523 4.327654 20 H 2.478660 3.633442 3.699779 4.513919 4.077095 11 12 13 14 15 11 H 0.000000 12 H 2.662675 0.000000 13 H 4.099646 2.372815 0.000000 14 H 4.839334 4.245082 2.418377 0.000000 15 H 4.524142 5.164508 4.269793 2.389955 0.000000 16 C 3.365153 5.050855 5.437543 4.591836 2.755667 17 H 3.239557 5.328744 6.098594 5.538159 3.796288 18 H 3.818964 5.064580 5.479088 4.664372 3.006648 19 H 4.304607 5.992547 6.075811 4.825858 2.611309 20 H 2.378240 4.260835 4.471049 3.958502 2.787430 16 17 18 19 20 16 C 0.000000 17 H 1.094975 0.000000 18 H 1.095732 1.774120 0.000000 19 H 1.100852 1.769630 1.767963 0.000000 20 H 2.175383 2.472617 3.085342 2.600264 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): 2.3648411 2.0996369 1.2215643 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 354.3956874656 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000317 0.003966 0.001969 Rot= 0.999999 0.001403 -0.000139 0.000084 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) = -311.994206479 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.046714650 -0.028802740 -0.019139064 2 6 -0.000195353 -0.000025784 -0.000258295 3 6 0.000303177 -0.000033075 0.000087672 4 6 -0.000114611 0.000211945 0.000171993 5 6 0.000010276 -0.000362603 -0.000388134 6 6 -0.046449126 0.029064631 0.019321941 7 6 -0.000161375 0.000016176 0.000045063 8 1 -0.000010522 -0.000011883 -0.000022190 9 1 -0.000011089 0.000040018 0.000007742 10 1 -0.000011622 0.000005946 0.000001269 11 1 -0.000193273 0.000093896 0.000113597 12 1 -0.000032731 -0.000055159 0.000108563 13 1 0.000010130 0.000021425 -0.000011682 14 1 0.000021109 0.000025300 0.000003400 15 1 0.000014482 -0.000068562 0.000008976 16 6 -0.000056700 0.000026894 0.000011646 17 1 0.000012905 -0.000000343 0.000009531 18 1 0.000001955 -0.000002682 0.000008970 19 1 -0.000014346 -0.000009809 -0.000008163 20 1 0.000162062 -0.000133590 -0.000072834 ------------------------------------------------------------------- Cartesian Forces: Max 0.046714650 RMS 0.010610148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057014142 RMS 0.006377223 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= -2.13D-04 DEPred=-1.98D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4629D-01 6.9770D-01 Trust test= 1.08D+00 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00365 0.00443 0.00473 0.01788 Eigenvalues --- 0.01985 0.02091 0.02369 0.02832 0.04838 Eigenvalues --- 0.05235 0.06845 0.06865 0.07003 0.07077 Eigenvalues --- 0.10891 0.12183 0.12314 0.14556 0.15219 Eigenvalues --- 0.15885 0.15978 0.16017 0.16053 0.16106 Eigenvalues --- 0.16226 0.16394 0.16549 0.20774 0.22050 Eigenvalues --- 0.23139 0.28237 0.28426 0.29808 0.31571 Eigenvalues --- 0.31765 0.33380 0.33806 0.33964 0.34102 Eigenvalues --- 0.34156 0.34266 0.34466 0.34587 0.34794 Eigenvalues --- 0.35036 0.35038 0.35093 0.36828 0.51114 Eigenvalues --- 0.55290 0.63001 1.289261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.21103815D-06 EMin= 2.45687715D-03 Quartic linear search produced a step of 0.20745. Iteration 1 RMS(Cart)= 0.02226703 RMS(Int)= 0.00013851 Iteration 2 RMS(Cart)= 0.00024068 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002983 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79797 0.00048 -0.00162 0.00004 -0.00157 2.79641 R2 3.97409 -0.05701 0.00000 0.00000 -0.00000 3.97409 R3 2.86296 0.00004 -0.00059 0.00055 -0.00003 2.86292 R4 2.06702 -0.00005 -0.00044 -0.00008 -0.00053 2.06649 R5 2.54408 -0.00030 0.00015 0.00076 0.00088 2.54496 R6 2.06602 -0.00002 0.00017 -0.00013 0.00004 2.06606 R7 2.75826 -0.00142 -0.00115 -0.00015 -0.00133 2.75693 R8 2.05731 0.00001 0.00004 0.00002 0.00006 2.05738 R9 2.54508 -0.00081 0.00016 0.00076 0.00090 2.54597 R10 2.05740 0.00000 0.00004 -0.00004 0.00000 2.05740 R11 2.80774 0.00000 -0.00144 -0.00083 -0.00227 2.80547 R12 2.06751 -0.00003 0.00025 -0.00022 0.00002 2.06754 R13 2.86650 -0.00002 -0.00086 0.00059 -0.00027 2.86623 R14 2.06516 -0.00007 -0.00020 -0.00016 -0.00037 2.06480 R15 2.06913 0.00002 -0.00003 -0.00001 -0.00004 2.06909 R16 2.08076 -0.00003 0.00020 -0.00021 -0.00001 2.08075 R17 2.07024 0.00000 -0.00000 -0.00000 -0.00001 2.07023 R18 2.06920 -0.00001 -0.00005 -0.00007 -0.00011 2.06909 R19 2.07063 0.00001 0.00001 0.00001 0.00002 2.07065 R20 2.08031 0.00000 0.00016 -0.00015 0.00001 2.08032 A1 2.02706 -0.00009 0.00148 -0.00092 0.00053 2.02759 A2 1.94809 0.00011 0.00162 -0.00071 0.00088 1.94897 A3 1.95445 0.00002 0.00169 -0.00087 0.00079 1.95524 A4 2.17932 -0.00197 0.00031 0.00094 0.00117 2.18050 A5 2.03376 0.00100 0.00005 -0.00048 -0.00041 2.03335 A6 2.07010 0.00098 -0.00034 -0.00045 -0.00076 2.06934 A7 2.18537 -0.00413 -0.00004 0.00047 0.00028 2.18565 A8 2.06834 0.00201 -0.00018 -0.00064 -0.00079 2.06755 A9 2.02493 0.00209 -0.00024 -0.00000 -0.00021 2.02472 A10 2.18949 -0.00458 0.00001 0.00014 0.00000 2.18949 A11 2.02629 0.00223 -0.00026 -0.00020 -0.00043 2.02587 A12 2.06034 0.00234 -0.00026 -0.00015 -0.00037 2.05997 A13 2.20308 -0.00318 0.00083 -0.00042 0.00034 2.20342 A14 2.05902 0.00151 -0.00056 0.00016 -0.00036 2.05865 A15 2.01845 0.00167 -0.00021 0.00037 0.00019 2.01863 A16 2.00350 0.00025 0.00237 -0.00004 0.00231 2.00581 A17 1.95928 -0.00005 0.00089 -0.00062 0.00023 1.95951 A18 1.95364 0.00002 0.00124 -0.00066 0.00055 1.95420 A19 1.94893 0.00002 -0.00012 0.00025 0.00013 1.94906 A20 1.93040 -0.00005 0.00017 -0.00026 -0.00009 1.93031 A21 1.94380 0.00000 0.00033 0.00004 0.00038 1.94417 A22 1.87565 0.00000 -0.00008 -0.00004 -0.00012 1.87553 A23 1.89117 -0.00000 -0.00017 -0.00015 -0.00032 1.89085 A24 1.87074 0.00002 -0.00015 0.00015 -0.00000 1.87074 A25 1.94913 -0.00002 0.00004 -0.00004 -0.00000 1.94912 A26 1.94838 -0.00001 -0.00008 -0.00002 -0.00010 1.94828 A27 1.92986 0.00003 0.00020 -0.00007 0.00013 1.92999 A28 1.88775 0.00001 -0.00003 -0.00003 -0.00005 1.88770 A29 1.87440 -0.00000 -0.00005 0.00001 -0.00003 1.87437 A30 1.87091 -0.00001 -0.00010 0.00015 0.00005 1.87096 D1 2.52411 -0.00011 -0.00287 -0.00349 -0.00636 2.51774 D2 -0.62136 0.00028 -0.00013 -0.00177 -0.00190 -0.62327 D3 -1.48987 -0.00006 0.00243 -0.00629 -0.00387 -1.49373 D4 1.64785 0.00033 0.00516 -0.00458 0.00059 1.64844 D5 3.10855 0.00006 -0.00003 -0.00156 -0.00159 3.10695 D6 -1.05880 0.00005 -0.00009 -0.00164 -0.00173 -1.06052 D7 1.02243 0.00005 -0.00013 -0.00151 -0.00164 1.02079 D8 0.84238 -0.00004 -0.00531 0.00118 -0.00414 0.83824 D9 2.95822 -0.00005 -0.00537 0.00110 -0.00427 2.95394 D10 -1.24374 -0.00004 -0.00541 0.00123 -0.00418 -1.24792 D11 -0.16693 0.00053 -0.00639 -0.00228 -0.00866 -0.17559 D12 3.08130 0.00074 -0.00019 -0.00033 -0.00051 3.08079 D13 2.97862 0.00014 -0.00919 -0.00402 -0.01320 2.96541 D14 -0.05634 0.00034 -0.00298 -0.00207 -0.00505 -0.06140 D15 -0.13257 0.00077 0.00535 0.00636 0.01172 -0.12085 D16 3.13956 0.00060 0.01051 0.00838 0.01889 -3.12474 D17 2.90475 0.00058 -0.00071 0.00442 0.00372 2.90847 D18 -0.10630 0.00040 0.00445 0.00644 0.01089 -0.09541 D19 0.11828 0.00033 0.00856 0.00539 0.01394 0.13222 D20 -2.94164 0.00014 0.00765 0.00369 0.01134 -2.93029 D21 3.12703 0.00048 0.00331 0.00333 0.00664 3.13367 D22 0.06711 0.00030 0.00240 0.00163 0.00404 0.07115 D23 -2.10201 0.00000 -0.01857 -0.01442 -0.03299 -2.13500 D24 1.92410 -0.00020 -0.02323 -0.01287 -0.03610 1.88800 D25 0.95957 0.00018 -0.01770 -0.01277 -0.03046 0.92910 D26 -1.29751 -0.00002 -0.02236 -0.01122 -0.03358 -1.33109 D27 -3.11923 -0.00008 -0.00121 0.00294 0.00172 -3.11751 D28 -1.03131 -0.00009 -0.00129 0.00288 0.00159 -1.02972 D29 1.04708 -0.00009 -0.00115 0.00293 0.00177 1.04886 D30 -0.85936 0.00010 0.00324 0.00141 0.00466 -0.85470 D31 1.22856 0.00009 0.00317 0.00135 0.00453 1.23309 D32 -2.97623 0.00009 0.00331 0.00140 0.00471 -2.97152 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.070709 0.001800 NO RMS Displacement 0.022258 0.001200 NO Predicted change in Energy=-1.319828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224457 0.128532 0.071837 2 6 0 -0.038112 0.406428 1.513309 3 6 0 1.145500 0.388060 2.155511 4 6 0 2.399081 -0.105523 1.595768 5 6 0 2.532364 -0.732991 0.411007 6 6 0 1.473966 -0.903373 -0.616015 7 6 0 1.174049 -2.341770 -0.992276 8 1 0 0.404844 -2.404610 -1.768944 9 1 0 2.077393 -2.836882 -1.381147 10 1 0 0.836180 -2.919555 -0.124999 11 1 0 1.645836 -0.278165 -1.495472 12 1 0 3.483700 -1.229529 0.197820 13 1 0 3.265615 -0.065210 2.253660 14 1 0 1.169078 0.665403 3.208046 15 1 0 -0.939590 0.642111 2.085257 16 6 0 -1.494217 -0.605097 -0.308566 17 1 0 -1.573672 -0.740899 -1.392119 18 1 0 -1.547367 -1.592221 0.164094 19 1 0 -2.380478 -0.039654 0.018088 20 1 0 -0.071208 1.025042 -0.535300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479795 0.000000 3 C 2.507157 1.346736 0.000000 4 C 3.043042 2.491747 1.458905 0.000000 5 C 2.908147 3.020048 2.494683 1.347271 0.000000 6 C 2.103000 2.921640 3.075231 2.526735 1.484591 7 C 3.031592 3.911507 4.166696 3.633108 2.530295 8 H 3.193948 4.344115 4.873287 4.536967 3.474599 9 H 4.025339 4.834490 4.876128 4.052879 2.800923 10 H 3.233347 3.809279 4.029482 3.649997 2.818760 11 H 2.473834 3.515268 3.744846 3.186370 2.151154 12 H 3.951029 4.100003 3.452003 2.096198 1.094093 13 H 4.120497 3.418358 2.170248 1.088728 2.092596 14 H 3.473612 2.096785 1.088717 2.169486 3.411375 15 H 2.197508 1.093314 2.101685 3.456195 4.092491 16 C 1.514994 2.542175 3.745149 4.362778 4.092370 17 H 2.172431 3.480778 4.610219 5.011380 4.484512 18 H 2.172462 2.844790 3.890859 4.453584 4.176535 19 H 2.163239 2.814491 4.145364 5.033647 4.977059 20 H 1.093540 2.140228 3.021024 3.452819 3.280970 6 7 8 9 10 6 C 0.000000 7 C 1.516743 0.000000 8 H 2.173932 1.094915 0.000000 9 H 2.165181 1.101084 1.770499 0.000000 10 H 2.170913 1.095519 1.775888 1.767867 0.000000 11 H 1.092643 2.175835 2.477220 2.597373 3.083940 12 H 2.192655 2.826286 3.837751 2.656015 3.157493 13 H 3.485335 4.482575 5.462431 4.722908 4.439309 14 H 4.144569 5.165832 5.897412 5.843947 4.906315 15 H 3.938355 4.779354 5.093612 5.763812 4.552368 16 C 2.998934 3.256246 2.996229 4.345998 3.289554 17 H 3.149100 3.205095 2.612366 4.209933 3.487051 18 H 3.195549 3.050430 2.864916 4.132292 2.743481 19 H 4.000604 4.353761 4.067495 5.445636 4.319860 20 H 2.472420 3.618690 3.675733 4.499599 4.068359 11 12 13 14 15 11 H 0.000000 12 H 2.673963 0.000000 13 H 4.089625 2.372694 0.000000 14 H 4.820861 4.243783 2.416632 0.000000 15 H 4.511425 5.160518 4.267601 2.389075 0.000000 16 C 3.372768 5.042420 5.432539 4.590628 2.755635 17 H 3.254233 5.323877 6.096471 5.537316 3.795644 18 H 3.831116 5.044236 5.464690 4.662786 3.008736 19 H 4.308010 5.986375 6.072628 4.824136 2.610393 20 H 2.359770 4.272929 4.483452 3.959834 2.787121 16 17 18 19 20 16 C 0.000000 17 H 1.094916 0.000000 18 H 1.095740 1.774046 0.000000 19 H 1.100857 1.769566 1.768009 0.000000 20 H 2.175710 2.471858 3.085168 2.602411 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): 2.3624386 2.1019353 1.2181032 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 354.3456213897 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000247 0.000798 0.000491 Rot= 1.000000 0.000382 -0.000068 -0.000019 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) = -311.994222374 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.046457617 -0.028403625 -0.018933666 2 6 -0.000088251 -0.000019826 -0.000101190 3 6 0.000075148 0.000045248 0.000046537 4 6 -0.000027306 0.000037500 0.000035425 5 6 0.000075553 -0.000260825 -0.000168305 6 6 -0.046333343 0.028542615 0.019007330 7 6 -0.000027567 -0.000019006 -0.000003410 8 1 0.000008982 -0.000008872 -0.000003289 9 1 -0.000013471 0.000015176 0.000005252 10 1 -0.000008424 0.000003000 0.000005482 11 1 -0.000022187 0.000009000 0.000017464 12 1 -0.000007828 0.000017224 0.000064276 13 1 0.000014508 0.000012339 -0.000010981 14 1 0.000028113 -0.000007766 -0.000007674 15 1 0.000016025 -0.000018160 0.000001021 16 6 -0.000122560 0.000078843 0.000045823 17 1 -0.000000128 -0.000001212 -0.000003266 18 1 0.000001767 0.000012042 0.000004950 19 1 -0.000010748 -0.000015395 -0.000008868 20 1 -0.000015900 -0.000018299 0.000007090 ------------------------------------------------------------------- Cartesian Forces: Max 0.046457617 RMS 0.010524943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056118992 RMS 0.006275529 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= -1.59D-05 DEPred=-1.32D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.1734D+00 2.3137D-01 Trust test= 1.20D+00 RLast= 7.71D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00196 0.00365 0.00436 0.00482 0.01787 Eigenvalues --- 0.01986 0.02092 0.02360 0.02834 0.04837 Eigenvalues --- 0.05538 0.06844 0.06867 0.07002 0.07077 Eigenvalues --- 0.10917 0.12205 0.12320 0.14566 0.15220 Eigenvalues --- 0.15870 0.15975 0.16016 0.16052 0.16123 Eigenvalues --- 0.16225 0.16395 0.16552 0.20733 0.22048 Eigenvalues --- 0.23087 0.28313 0.28463 0.29836 0.31558 Eigenvalues --- 0.31745 0.33377 0.33802 0.33969 0.34102 Eigenvalues --- 0.34158 0.34264 0.34467 0.34590 0.34799 Eigenvalues --- 0.35037 0.35044 0.35104 0.36829 0.50714 Eigenvalues --- 0.54371 0.61746 1.258481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.02343714D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64369 -0.64369 Iteration 1 RMS(Cart)= 0.01796346 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00015001 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001555 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79641 0.00055 -0.00101 0.00058 -0.00042 2.79599 R2 3.97409 -0.05612 -0.00000 0.00000 -0.00000 3.97409 R3 2.86292 0.00007 -0.00002 0.00041 0.00038 2.86331 R4 2.06649 -0.00002 -0.00034 0.00006 -0.00028 2.06621 R5 2.54496 -0.00051 0.00057 -0.00015 0.00040 2.54537 R6 2.06606 -0.00002 0.00003 -0.00001 0.00002 2.06608 R7 2.75693 -0.00138 -0.00086 0.00016 -0.00072 2.75621 R8 2.05738 -0.00001 0.00004 -0.00004 0.00000 2.05738 R9 2.54597 -0.00096 0.00058 -0.00027 0.00029 2.54626 R10 2.05740 0.00001 0.00000 0.00001 0.00001 2.05741 R11 2.80547 0.00018 -0.00146 0.00014 -0.00131 2.80416 R12 2.06754 -0.00003 0.00001 -0.00010 -0.00008 2.06745 R13 2.86623 0.00002 -0.00017 0.00033 0.00016 2.86639 R14 2.06480 -0.00001 -0.00024 0.00016 -0.00007 2.06473 R15 2.06909 -0.00000 -0.00002 -0.00006 -0.00008 2.06901 R16 2.08075 -0.00002 -0.00000 -0.00006 -0.00006 2.08068 R17 2.07023 0.00001 -0.00000 0.00001 0.00001 2.07024 R18 2.06909 0.00000 -0.00007 0.00004 -0.00003 2.06906 R19 2.07065 -0.00001 0.00001 -0.00005 -0.00004 2.07061 R20 2.08032 -0.00000 0.00001 -0.00006 -0.00006 2.08026 A1 2.02759 -0.00017 0.00034 -0.00114 -0.00080 2.02679 A2 1.94897 0.00008 0.00057 -0.00069 -0.00013 1.94884 A3 1.95524 -0.00001 0.00051 -0.00102 -0.00052 1.95472 A4 2.18050 -0.00197 0.00076 0.00085 0.00157 2.18206 A5 2.03335 0.00099 -0.00026 -0.00054 -0.00078 2.03257 A6 2.06934 0.00098 -0.00049 -0.00031 -0.00079 2.06855 A7 2.18565 -0.00414 0.00018 0.00031 0.00041 2.18606 A8 2.06755 0.00204 -0.00051 0.00002 -0.00047 2.06708 A9 2.02472 0.00207 -0.00014 -0.00026 -0.00037 2.02435 A10 2.18949 -0.00450 0.00000 0.00011 0.00004 2.18952 A11 2.02587 0.00221 -0.00027 0.00003 -0.00022 2.02565 A12 2.05997 0.00228 -0.00024 0.00011 -0.00010 2.05987 A13 2.20342 -0.00295 0.00022 -0.00017 0.00000 2.20343 A14 2.05865 0.00141 -0.00023 0.00011 -0.00010 2.05855 A15 2.01863 0.00154 0.00012 0.00018 0.00032 2.01895 A16 2.00581 0.00003 0.00149 -0.00093 0.00055 2.00636 A17 1.95951 -0.00001 0.00015 -0.00059 -0.00045 1.95907 A18 1.95420 0.00001 0.00036 -0.00056 -0.00021 1.95399 A19 1.94906 0.00002 0.00009 0.00015 0.00024 1.94930 A20 1.93031 -0.00001 -0.00006 -0.00013 -0.00019 1.93011 A21 1.94417 -0.00001 0.00024 -0.00003 0.00022 1.94439 A22 1.87553 -0.00001 -0.00008 -0.00001 -0.00008 1.87544 A23 1.89085 -0.00000 -0.00021 -0.00001 -0.00021 1.89064 A24 1.87074 0.00001 -0.00000 0.00002 0.00002 1.87075 A25 1.94912 -0.00000 -0.00000 0.00018 0.00018 1.94930 A26 1.94828 -0.00001 -0.00006 0.00001 -0.00005 1.94823 A27 1.92999 0.00003 0.00008 -0.00025 -0.00017 1.92982 A28 1.88770 0.00000 -0.00003 0.00005 0.00002 1.88773 A29 1.87437 -0.00001 -0.00002 0.00000 -0.00002 1.87435 A30 1.87096 -0.00001 0.00004 -0.00000 0.00003 1.87100 D1 2.51774 -0.00004 -0.00410 -0.00455 -0.00865 2.50909 D2 -0.62327 0.00026 -0.00122 -0.00466 -0.00588 -0.62915 D3 -1.49373 -0.00013 -0.00249 -0.00778 -0.01027 -1.50401 D4 1.64844 0.00017 0.00038 -0.00789 -0.00750 1.64094 D5 3.10695 -0.00002 -0.00103 -0.00124 -0.00226 3.10469 D6 -1.06052 -0.00002 -0.00111 -0.00103 -0.00214 -1.06267 D7 1.02079 -0.00002 -0.00105 -0.00119 -0.00224 1.01855 D8 0.83824 0.00003 -0.00266 0.00185 -0.00082 0.83742 D9 2.95394 0.00003 -0.00275 0.00205 -0.00070 2.95325 D10 -1.24792 0.00003 -0.00269 0.00189 -0.00080 -1.24872 D11 -0.17559 0.00042 -0.00557 0.00161 -0.00396 -0.17955 D12 3.08079 0.00060 -0.00033 0.00093 0.00061 3.08140 D13 2.96541 0.00011 -0.00850 0.00171 -0.00678 2.95863 D14 -0.06140 0.00029 -0.00325 0.00104 -0.00221 -0.06361 D15 -0.12085 0.00059 0.00754 0.00307 0.01062 -0.11024 D16 -3.12474 0.00044 0.01216 0.00088 0.01304 -3.11169 D17 2.90847 0.00043 0.00239 0.00374 0.00614 2.91461 D18 -0.09541 0.00028 0.00701 0.00155 0.00856 -0.08685 D19 0.13222 0.00016 0.00897 -0.00152 0.00745 0.13967 D20 -2.93029 0.00005 0.00730 -0.00341 0.00389 -2.92641 D21 3.13367 0.00030 0.00427 0.00070 0.00497 3.13864 D22 0.07115 0.00019 0.00260 -0.00119 0.00141 0.07256 D23 -2.13500 -0.00003 -0.02123 -0.00194 -0.02317 -2.15817 D24 1.88800 -0.00006 -0.02324 0.00028 -0.02296 1.86504 D25 0.92910 0.00008 -0.01961 -0.00009 -0.01970 0.90940 D26 -1.33109 0.00005 -0.02161 0.00213 -0.01949 -1.35057 D27 -3.11751 -0.00000 0.00111 0.00146 0.00257 -3.11495 D28 -1.02972 -0.00001 0.00102 0.00146 0.00249 -1.02723 D29 1.04886 -0.00001 0.00114 0.00138 0.00252 1.05138 D30 -0.85470 0.00002 0.00300 -0.00077 0.00223 -0.85247 D31 1.23309 0.00001 0.00292 -0.00076 0.00216 1.23525 D32 -2.97152 0.00001 0.00303 -0.00085 0.00219 -2.96933 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.050816 0.001800 NO RMS Displacement 0.017960 0.001200 NO Predicted change in Energy=-4.176529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225500 0.125710 0.071022 2 6 0 -0.036170 0.418742 1.508877 3 6 0 1.147193 0.401517 2.152018 4 6 0 2.397406 -0.109058 1.601047 5 6 0 2.529110 -0.745078 0.420502 6 6 0 1.476614 -0.902203 -0.613674 7 6 0 1.176096 -2.335625 -1.008337 8 1 0 0.412943 -2.388092 -1.791658 9 1 0 2.081319 -2.828471 -1.395619 10 1 0 0.829976 -2.922372 -0.150375 11 1 0 1.654729 -0.267391 -1.484923 12 1 0 3.474496 -1.256420 0.216259 13 1 0 3.260716 -0.076463 2.263599 14 1 0 1.171107 0.690316 3.201459 15 1 0 -0.936567 0.663179 2.078870 16 6 0 -1.494666 -0.615445 -0.297396 17 1 0 -1.578646 -0.760982 -1.379325 18 1 0 -1.542450 -1.598529 0.184129 19 1 0 -2.381205 -0.049976 0.028352 20 1 0 -0.077998 1.016738 -0.545270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479575 0.000000 3 C 2.508167 1.346950 0.000000 4 C 3.045608 2.491858 1.458522 0.000000 5 C 2.910032 3.019883 2.494498 1.347425 0.000000 6 C 2.103000 2.922094 3.075265 2.526247 1.483898 7 C 3.031115 3.923327 4.180984 3.641165 2.530230 8 H 3.193179 4.355864 4.886064 4.543406 3.474379 9 H 4.024877 4.843991 4.887857 4.058957 2.799882 10 H 3.233241 3.829669 4.055845 3.665931 2.820207 11 H 2.471994 3.506102 3.732609 3.178026 2.150202 12 H 3.952386 4.099000 3.451413 2.096235 1.094048 13 H 4.123345 3.418228 2.169768 1.088734 2.092678 14 H 3.474037 2.096689 1.088717 2.168900 3.411488 15 H 2.196803 1.093324 2.101398 3.455436 4.091978 16 C 1.515197 2.541531 3.743429 4.359901 4.089371 17 H 2.172724 3.480329 4.609987 5.011647 4.484784 18 H 2.172590 2.844858 3.886766 4.443944 4.166755 19 H 2.163272 2.812621 4.142872 5.031101 4.974749 20 H 1.093391 2.139829 3.025715 3.464349 3.291461 6 7 8 9 10 6 C 0.000000 7 C 1.516828 0.000000 8 H 2.174146 1.094873 0.000000 9 H 2.165090 1.101051 1.770384 0.000000 10 H 2.171144 1.095523 1.775720 1.767854 0.000000 11 H 1.092606 2.175733 2.476589 2.597901 3.083855 12 H 2.192211 2.819036 3.832169 2.647724 3.146952 13 H 3.484761 4.489434 5.467956 4.728044 4.453646 14 H 4.145442 5.184470 5.914612 5.860331 4.939907 15 H 3.940007 4.794478 5.110032 5.776792 4.576722 16 C 3.001794 3.255369 3.002344 4.346406 3.278336 17 H 3.152900 3.194642 2.604599 4.203584 3.461702 18 H 3.199392 3.058722 2.889759 4.140055 2.737308 19 H 4.002656 4.353539 4.072651 5.446269 4.312109 20 H 2.470594 3.609088 3.658876 4.491255 4.061643 11 12 13 14 15 11 H 0.000000 12 H 2.680252 0.000000 13 H 4.082531 2.372678 0.000000 14 H 4.807626 4.243442 2.415367 0.000000 15 H 4.503487 5.158649 4.265956 2.388144 0.000000 16 C 3.383792 5.036592 5.427969 4.588393 2.755539 17 H 3.272536 5.322179 6.095808 5.536333 3.794682 18 H 3.844426 5.028699 5.450805 4.659021 3.012052 19 H 4.315788 5.981642 6.068632 4.820328 2.607717 20 H 2.352504 4.285719 4.497982 3.962927 2.783569 16 17 18 19 20 16 C 0.000000 17 H 1.094898 0.000000 18 H 1.095721 1.774030 0.000000 19 H 1.100826 1.769515 1.767991 0.000000 20 H 2.175410 2.471413 3.084844 2.602246 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): 2.3598227 2.1038426 1.2156110 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 354.2905173866 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= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000349 0.000447 0.000147 Rot= 1.000000 0.000208 -0.000007 0.000029 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) = -311.994227262 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 0.046259093 -0.028053713 -0.018716111 2 6 -0.000008080 -0.000014814 -0.000021910 3 6 -0.000023595 0.000036235 0.000037194 4 6 0.000029619 -0.000016484 -0.000030130 5 6 0.000094993 -0.000109595 -0.000033648 6 6 -0.046270317 0.028065513 0.018718963 7 6 -0.000009548 0.000010743 -0.000006804 8 1 -0.000001782 -0.000002055 -0.000003808 9 1 -0.000004175 0.000002841 0.000002231 10 1 -0.000004136 0.000001323 0.000002404 11 1 -0.000002264 0.000001723 0.000004930 12 1 0.000006753 0.000017377 0.000020748 13 1 0.000005964 0.000003540 -0.000004091 14 1 0.000002916 -0.000010559 -0.000002665 15 1 -0.000000289 0.000010006 -0.000000792 16 6 -0.000046932 0.000039254 0.000030921 17 1 0.000006947 0.000000055 -0.000000132 18 1 -0.000000979 0.000005130 0.000005077 19 1 -0.000011839 -0.000004743 -0.000000613 20 1 -0.000022349 0.000018224 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.046270317 RMS 0.010453275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055776649 RMS 0.006236252 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= -4.89D-06 DEPred=-4.18D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 1.1734D+00 1.5647D-01 Trust test= 1.17D+00 RLast= 5.22D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.00363 0.00444 0.00493 0.01786 Eigenvalues --- 0.01985 0.02093 0.02348 0.02841 0.04827 Eigenvalues --- 0.05276 0.06842 0.06865 0.07003 0.07077 Eigenvalues --- 0.10867 0.12195 0.12317 0.14555 0.15221 Eigenvalues --- 0.15846 0.15970 0.16015 0.16051 0.16071 Eigenvalues --- 0.16225 0.16393 0.16547 0.20673 0.22044 Eigenvalues --- 0.23066 0.28198 0.28462 0.29847 0.31466 Eigenvalues --- 0.31762 0.33388 0.33813 0.33967 0.34102 Eigenvalues --- 0.34156 0.34261 0.34467 0.34582 0.34800 Eigenvalues --- 0.35034 0.35040 0.35099 0.36871 0.49026 Eigenvalues --- 0.53632 0.60602 1.186151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.15055893D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21303 -1.64196 0.42892 Iteration 1 RMS(Cart)= 0.01277809 RMS(Int)= 0.00003897 Iteration 2 RMS(Cart)= 0.00007304 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79599 0.00052 0.00017 -0.00002 0.00014 2.79613 R2 3.97409 -0.05578 0.00000 0.00000 -0.00000 3.97409 R3 2.86331 0.00002 0.00048 -0.00020 0.00029 2.86359 R4 2.06621 0.00001 -0.00012 0.00011 -0.00001 2.06620 R5 2.54537 -0.00065 0.00011 0.00004 0.00015 2.54552 R6 2.06608 0.00000 0.00000 0.00008 0.00009 2.06617 R7 2.75621 -0.00131 -0.00031 0.00031 0.00000 2.75621 R8 2.05738 -0.00001 -0.00003 0.00002 -0.00001 2.05737 R9 2.54626 -0.00092 -0.00003 0.00009 0.00006 2.54632 R10 2.05741 0.00000 0.00001 -0.00000 0.00001 2.05742 R11 2.80416 0.00034 -0.00062 0.00013 -0.00048 2.80368 R12 2.06745 -0.00001 -0.00011 0.00005 -0.00006 2.06739 R13 2.86639 -0.00001 0.00031 -0.00020 0.00011 2.86650 R14 2.06473 -0.00000 0.00007 -0.00006 0.00001 2.06473 R15 2.06901 0.00000 -0.00008 0.00005 -0.00003 2.06898 R16 2.08068 -0.00001 -0.00007 0.00003 -0.00005 2.08064 R17 2.07024 0.00000 0.00001 -0.00000 0.00001 2.07025 R18 2.06906 -0.00000 0.00001 -0.00003 -0.00003 2.06903 R19 2.07061 -0.00000 -0.00005 0.00002 -0.00003 2.07059 R20 2.08026 0.00001 -0.00008 0.00007 -0.00000 2.08026 A1 2.02679 -0.00010 -0.00120 0.00002 -0.00117 2.02562 A2 1.94884 0.00004 -0.00053 0.00043 -0.00010 1.94873 A3 1.95472 0.00000 -0.00097 0.00037 -0.00060 1.95413 A4 2.18206 -0.00212 0.00140 0.00005 0.00145 2.18351 A5 2.03257 0.00106 -0.00078 -0.00006 -0.00084 2.03173 A6 2.06855 0.00106 -0.00063 0.00001 -0.00062 2.06793 A7 2.18606 -0.00420 0.00038 0.00007 0.00046 2.18653 A8 2.06708 0.00205 -0.00023 -0.00023 -0.00046 2.06662 A9 2.02435 0.00212 -0.00036 0.00021 -0.00015 2.02420 A10 2.18952 -0.00442 0.00004 0.00007 0.00013 2.18965 A11 2.02565 0.00218 -0.00008 -0.00008 -0.00016 2.02549 A12 2.05987 0.00223 0.00004 -0.00001 0.00004 2.05990 A13 2.20343 -0.00276 -0.00014 -0.00036 -0.00050 2.20293 A14 2.05855 0.00135 0.00003 0.00020 0.00022 2.05878 A15 2.01895 0.00141 0.00030 0.00015 0.00045 2.01940 A16 2.00636 0.00004 -0.00032 0.00063 0.00031 2.00667 A17 1.95907 -0.00002 -0.00064 0.00005 -0.00059 1.95848 A18 1.95399 -0.00001 -0.00049 0.00010 -0.00039 1.95360 A19 1.94930 0.00000 0.00023 -0.00008 0.00016 1.94946 A20 1.93011 -0.00000 -0.00020 0.00008 -0.00012 1.93000 A21 1.94439 -0.00000 0.00010 -0.00001 0.00009 1.94448 A22 1.87544 -0.00000 -0.00005 0.00004 -0.00001 1.87543 A23 1.89064 -0.00000 -0.00012 -0.00001 -0.00014 1.89050 A24 1.87075 0.00000 0.00002 -0.00001 0.00001 1.87076 A25 1.94930 -0.00001 0.00022 -0.00019 0.00003 1.94933 A26 1.94823 -0.00001 -0.00002 -0.00001 -0.00003 1.94820 A27 1.92982 0.00002 -0.00026 0.00014 -0.00012 1.92969 A28 1.88773 0.00001 0.00005 0.00003 0.00008 1.88780 A29 1.87435 -0.00000 -0.00001 0.00007 0.00006 1.87442 A30 1.87100 -0.00001 0.00002 -0.00003 -0.00001 1.87099 D1 2.50909 -0.00009 -0.00776 -0.00137 -0.00913 2.49996 D2 -0.62915 0.00017 -0.00632 -0.00126 -0.00758 -0.63672 D3 -1.50401 -0.00014 -0.01080 -0.00039 -0.01119 -1.51520 D4 1.64094 0.00012 -0.00936 -0.00028 -0.00963 1.63130 D5 3.10469 -0.00001 -0.00206 0.00152 -0.00054 3.10415 D6 -1.06267 -0.00001 -0.00186 0.00141 -0.00044 -1.06311 D7 1.01855 -0.00002 -0.00202 0.00147 -0.00055 1.01800 D8 0.83742 0.00002 0.00079 0.00050 0.00129 0.83871 D9 2.95325 0.00002 0.00099 0.00040 0.00138 2.95463 D10 -1.24872 0.00002 0.00082 0.00045 0.00128 -1.24745 D11 -0.17955 0.00035 -0.00109 0.00087 -0.00022 -0.17977 D12 3.08140 0.00049 0.00096 0.00029 0.00125 3.08265 D13 2.95863 0.00009 -0.00257 0.00076 -0.00181 2.95682 D14 -0.06361 0.00022 -0.00052 0.00018 -0.00034 -0.06395 D15 -0.11024 0.00044 0.00785 -0.00047 0.00738 -0.10286 D16 -3.11169 0.00032 0.00772 -0.00035 0.00736 -3.10433 D17 2.91461 0.00031 0.00585 0.00007 0.00592 2.92053 D18 -0.08685 0.00019 0.00572 0.00019 0.00590 -0.08095 D19 0.13967 0.00004 0.00306 -0.00015 0.00290 0.14257 D20 -2.92641 0.00001 -0.00015 0.00011 -0.00004 -2.92645 D21 3.13864 0.00015 0.00318 -0.00028 0.00291 3.14154 D22 0.07256 0.00011 -0.00002 -0.00002 -0.00004 0.07252 D23 -2.15817 -0.00001 -0.01396 0.00044 -0.01353 -2.17170 D24 1.86504 -0.00002 -0.01237 -0.00034 -0.01270 1.85234 D25 0.90940 0.00003 -0.01083 0.00018 -0.01065 0.89875 D26 -1.35057 0.00002 -0.00924 -0.00059 -0.00982 -1.36040 D27 -3.11495 -0.00000 0.00237 -0.00046 0.00191 -3.11303 D28 -1.02723 -0.00000 0.00234 -0.00042 0.00192 -1.02531 D29 1.05138 -0.00000 0.00230 -0.00038 0.00191 1.05329 D30 -0.85247 0.00000 0.00071 0.00028 0.00099 -0.85148 D31 1.23525 0.00001 0.00067 0.00032 0.00100 1.23624 D32 -2.96933 0.00001 0.00063 0.00036 0.00099 -2.96834 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.033600 0.001800 NO RMS Displacement 0.012780 0.001200 NO Predicted change in Energy=-1.231190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226170 0.124055 0.069652 2 6 0 -0.034640 0.427890 1.505049 3 6 0 1.147956 0.409327 2.149728 4 6 0 2.396079 -0.113186 1.605248 5 6 0 2.527470 -0.753279 0.426838 6 6 0 1.478877 -0.900795 -0.612336 7 6 0 1.177111 -2.330593 -1.019225 8 1 0 0.418281 -2.375605 -1.807177 9 1 0 2.083357 -2.822693 -1.404991 10 1 0 0.824731 -2.922849 -0.167612 11 1 0 1.662396 -0.260154 -1.478187 12 1 0 3.469287 -1.273082 0.227695 13 1 0 3.256780 -0.086156 2.271444 14 1 0 1.171677 0.705851 3.197013 15 1 0 -0.934120 0.680959 2.072808 16 6 0 -1.494624 -0.623340 -0.289106 17 1 0 -1.581878 -0.776964 -1.369642 18 1 0 -1.538051 -1.602976 0.199771 19 1 0 -2.381551 -0.057890 0.035612 20 1 0 -0.084463 1.011575 -0.553024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479650 0.000000 3 C 2.509247 1.347030 0.000000 4 C 3.048037 2.492228 1.458524 0.000000 5 C 2.912015 3.020283 2.494607 1.347454 0.000000 6 C 2.103000 2.922235 3.074887 2.525721 1.483642 7 C 3.029875 3.930588 4.189305 3.645632 2.530314 8 H 3.191568 4.362976 4.893401 4.546963 3.474398 9 H 4.023905 4.849797 4.894585 4.062113 2.799162 10 H 3.231766 3.842364 4.071601 3.675102 2.821299 11 H 2.471862 3.500433 3.724865 3.172926 2.149568 12 H 3.953906 4.099078 3.451563 2.096374 1.094016 13 H 4.125896 3.418340 2.169668 1.088739 2.092730 14 H 3.474601 2.096475 1.088712 2.168801 3.411907 15 H 2.196354 1.093370 2.101128 3.455359 4.092537 16 C 1.515349 2.540793 3.741329 4.357340 4.087384 17 H 2.172865 3.479865 4.609256 5.011458 4.484935 18 H 2.172694 2.844013 3.881537 4.435337 4.159568 19 H 2.163314 2.811266 4.140676 5.029172 4.973441 20 H 1.093388 2.139821 3.030912 3.475099 3.301065 6 7 8 9 10 6 C 0.000000 7 C 1.516886 0.000000 8 H 2.174298 1.094859 0.000000 9 H 2.165038 1.101027 1.770344 0.000000 10 H 2.171265 1.095529 1.775627 1.767846 0.000000 11 H 1.092610 2.175515 2.476124 2.597917 3.083705 12 H 2.192255 2.815530 3.829477 2.643437 3.141923 13 H 3.484360 4.493442 5.471179 4.730933 4.462139 14 H 4.145700 5.195833 5.924938 5.870283 4.960699 15 H 3.941382 4.804935 5.121119 5.785830 4.593525 16 C 3.003859 3.253606 3.005692 4.345607 3.268319 17 H 3.155481 3.185682 2.597639 4.197642 3.441143 18 H 3.202253 3.063899 2.907238 4.144582 2.731258 19 H 4.004151 4.352233 4.075136 5.445629 4.304594 20 H 2.470770 3.602637 3.646730 4.486301 4.056460 11 12 13 14 15 11 H 0.000000 12 H 2.683451 0.000000 13 H 4.078243 2.372943 0.000000 14 H 4.799111 4.244058 2.414872 0.000000 15 H 4.498572 5.158750 4.265157 2.387224 0.000000 16 C 3.393022 5.032858 5.424097 4.585732 2.755721 17 H 3.286972 5.320891 6.094861 5.534902 3.794152 18 H 3.855071 5.018270 5.439023 4.653683 3.014857 19 H 4.322731 5.978787 6.065519 4.816969 2.605978 20 H 2.350476 4.296314 4.510713 3.966627 2.779607 16 17 18 19 20 16 C 0.000000 17 H 1.094884 0.000000 18 H 1.095708 1.774056 0.000000 19 H 1.100824 1.769543 1.767974 0.000000 20 H 2.175121 2.471434 3.084719 2.601319 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): 2.3583008 2.1051209 1.2142293 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 354.2532534781 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-13362/557159/Gau-28195.chk" B after Tr= 0.000429 0.000253 0.000065 Rot= 1.000000 0.000074 0.000022 0.000041 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) = -311.994228781 A.U. after 10 cycles NFock= 10 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 0.046240616 -0.027802387 -0.018530141 2 6 0.000048190 0.000008691 0.000026487 3 6 -0.000026751 0.000005319 -0.000024265 4 6 0.000011987 -0.000031905 -0.000033740 5 6 0.000003537 0.000016835 0.000076639 6 6 -0.046290245 0.027785320 0.018490604 7 6 0.000004778 0.000015293 0.000000925 8 1 0.000001224 0.000001868 0.000000643 9 1 0.000000084 -0.000005856 -0.000001526 10 1 -0.000000144 -0.000003204 -0.000002726 11 1 -0.000006967 0.000013795 0.000002136 12 1 -0.000002281 0.000008197 -0.000006846 13 1 -0.000001988 0.000003934 0.000002615 14 1 0.000003015 -0.000008738 -0.000000280 15 1 0.000002795 0.000004034 -0.000000597 16 6 0.000014875 -0.000007983 -0.000002395 17 1 -0.000004973 0.000000603 0.000000286 18 1 0.000000624 -0.000000798 0.000000134 19 1 0.000002470 0.000001533 -0.000000321 20 1 -0.000000845 -0.000004549 0.000002367 ------------------------------------------------------------------- Cartesian Forces: Max 0.046290245 RMS 0.010417342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055685987 RMS 0.006225620 Search for a local minimum. Step number 5 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 5 DE= -1.52D-06 DEPred=-1.23D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 1.1734D+00 1.0131D-01 Trust test= 1.23D+00 RLast= 3.38D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00146 0.00357 0.00437 0.00468 0.01774 Eigenvalues --- 0.01985 0.02089 0.02343 0.02848 0.04832 Eigenvalues --- 0.05115 0.06838 0.06865 0.07003 0.07077 Eigenvalues --- 0.10935 0.12185 0.12315 0.14560 0.15223 Eigenvalues --- 0.15835 0.15970 0.16009 0.16049 0.16086 Eigenvalues --- 0.16223 0.16393 0.16543 0.20571 0.22053 Eigenvalues --- 0.23126 0.28158 0.28435 0.29767 0.31449 Eigenvalues --- 0.31812 0.33379 0.33810 0.33970 0.34101 Eigenvalues --- 0.34156 0.34265 0.34466 0.34561 0.34802 Eigenvalues --- 0.35024 0.35037 0.35098 0.36730 0.48799 Eigenvalues --- 0.54670 0.60553 1.104821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.50539165D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15939 0.16533 -0.44501 0.12029 Iteration 1 RMS(Cart)= 0.00525407 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 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 2.79613 0.00045 0.00008 0.00002 0.00010 2.79624 R2 3.97409 -0.05569 -0.00000 0.00000 0.00000 3.97409 R3 2.86359 -0.00001 0.00017 -0.00010 0.00008 2.86367 R4 2.06620 -0.00001 -0.00003 -0.00002 -0.00005 2.06616 R5 2.54552 -0.00081 0.00005 -0.00010 -0.00005 2.54546 R6 2.06617 -0.00000 0.00001 0.00001 0.00003 2.06620 R7 2.75621 -0.00138 -0.00007 -0.00004 -0.00011 2.75610 R8 2.05737 -0.00000 -0.00001 0.00000 -0.00000 2.05736 R9 2.54632 -0.00088 -0.00000 -0.00010 -0.00010 2.54622 R10 2.05742 -0.00000 0.00001 -0.00000 0.00000 2.05742 R11 2.80368 0.00044 -0.00023 0.00013 -0.00010 2.80357 R12 2.06739 -0.00000 -0.00004 0.00002 -0.00002 2.06737 R13 2.86650 -0.00001 0.00010 -0.00012 -0.00002 2.86648 R14 2.06473 0.00001 0.00002 0.00000 0.00003 2.06476 R15 2.06898 -0.00000 -0.00003 0.00000 -0.00002 2.06896 R16 2.08064 0.00000 -0.00003 0.00003 0.00000 2.08064 R17 2.07025 0.00000 0.00001 0.00000 0.00001 2.07026 R18 2.06903 0.00000 -0.00000 -0.00001 -0.00001 2.06902 R19 2.07059 0.00000 -0.00002 0.00001 -0.00001 2.07058 R20 2.08026 -0.00000 -0.00002 0.00002 -0.00000 2.08025 A1 2.02562 0.00001 -0.00051 0.00014 -0.00037 2.02524 A2 1.94873 -0.00000 -0.00016 0.00017 0.00001 1.94874 A3 1.95413 0.00000 -0.00036 0.00022 -0.00014 1.95398 A4 2.18351 -0.00232 0.00060 -0.00002 0.00058 2.18409 A5 2.03173 0.00116 -0.00034 -0.00001 -0.00035 2.03138 A6 2.06793 0.00116 -0.00026 0.00003 -0.00023 2.06770 A7 2.18653 -0.00430 0.00017 -0.00001 0.00016 2.18669 A8 2.06662 0.00211 -0.00013 0.00001 -0.00012 2.06650 A9 2.02420 0.00216 -0.00012 0.00002 -0.00010 2.02411 A10 2.18965 -0.00433 0.00003 -0.00004 -0.00001 2.18964 A11 2.02549 0.00214 -0.00005 -0.00002 -0.00006 2.02543 A12 2.05990 0.00218 0.00002 0.00006 0.00008 2.05999 A13 2.20293 -0.00248 -0.00012 0.00017 0.00005 2.20297 A14 2.05878 0.00124 0.00005 0.00002 0.00006 2.05884 A15 2.01940 0.00123 0.00015 -0.00018 -0.00003 2.01937 A16 2.00667 0.00000 -0.00005 0.00017 0.00012 2.00680 A17 1.95848 -0.00000 -0.00027 0.00001 -0.00026 1.95822 A18 1.95360 0.00000 -0.00020 0.00011 -0.00009 1.95351 A19 1.94946 -0.00000 0.00009 -0.00005 0.00004 1.94950 A20 1.93000 0.00001 -0.00007 0.00004 -0.00003 1.92997 A21 1.94448 0.00000 0.00004 0.00007 0.00011 1.94459 A22 1.87543 -0.00000 -0.00001 -0.00001 -0.00003 1.87540 A23 1.89050 -0.00000 -0.00005 -0.00001 -0.00006 1.89044 A24 1.87076 -0.00001 0.00001 -0.00005 -0.00004 1.87072 A25 1.94933 0.00001 0.00006 0.00002 0.00008 1.94941 A26 1.94820 -0.00000 -0.00001 -0.00001 -0.00002 1.94818 A27 1.92969 -0.00000 -0.00009 0.00002 -0.00007 1.92963 A28 1.88780 -0.00000 0.00003 0.00001 0.00003 1.88783 A29 1.87442 -0.00000 0.00001 -0.00003 -0.00002 1.87439 A30 1.87099 0.00000 0.00000 -0.00000 0.00000 1.87099 D1 2.49996 -0.00013 -0.00350 -0.00069 -0.00419 2.49577 D2 -0.63672 0.00010 -0.00289 -0.00055 -0.00343 -0.64016 D3 -1.51520 -0.00012 -0.00465 -0.00008 -0.00473 -1.51993 D4 1.63130 0.00011 -0.00404 0.00006 -0.00398 1.62733 D5 3.10415 0.00000 -0.00063 -0.00011 -0.00074 3.10341 D6 -1.06311 0.00000 -0.00056 -0.00010 -0.00066 -1.06377 D7 1.01800 0.00000 -0.00062 -0.00010 -0.00072 1.01728 D8 0.83871 -0.00000 0.00044 -0.00070 -0.00027 0.83844 D9 2.95463 -0.00000 0.00051 -0.00069 -0.00019 2.95444 D10 -1.24745 -0.00000 0.00045 -0.00069 -0.00024 -1.24769 D11 -0.17977 0.00029 -0.00028 0.00036 0.00008 -0.17969 D12 3.08265 0.00040 0.00046 0.00023 0.00069 3.08334 D13 2.95682 0.00005 -0.00090 0.00021 -0.00069 2.95613 D14 -0.06395 0.00017 -0.00016 0.00009 -0.00008 -0.06402 D15 -0.10286 0.00033 0.00321 -0.00024 0.00297 -0.09989 D16 -3.10433 0.00023 0.00314 -0.00033 0.00280 -3.10153 D17 2.92053 0.00023 0.00249 -0.00012 0.00237 2.92289 D18 -0.08095 0.00013 0.00241 -0.00021 0.00220 -0.07875 D19 0.14257 -0.00004 0.00120 -0.00017 0.00103 0.14360 D20 -2.92645 -0.00003 -0.00011 -0.00024 -0.00035 -2.92680 D21 3.14154 0.00005 0.00128 -0.00009 0.00119 -3.14045 D22 0.07252 0.00006 -0.00003 -0.00015 -0.00019 0.07234 D23 -2.17170 -0.00001 -0.00571 0.00009 -0.00562 -2.17732 D24 1.85234 -0.00001 -0.00514 -0.00023 -0.00537 1.84697 D25 0.89875 -0.00001 -0.00443 0.00017 -0.00426 0.89449 D26 -1.36040 -0.00001 -0.00385 -0.00015 -0.00401 -1.36441 D27 -3.11303 -0.00000 0.00093 -0.00028 0.00065 -3.11238 D28 -1.02531 -0.00000 0.00092 -0.00030 0.00062 -1.02469 D29 1.05329 0.00000 0.00091 -0.00028 0.00063 1.05391 D30 -0.85148 0.00000 0.00032 -0.00001 0.00031 -0.85117 D31 1.23624 0.00000 0.00031 -0.00003 0.00028 1.23653 D32 -2.96834 0.00000 0.00030 -0.00002 0.00029 -2.96806 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.014582 0.001800 NO RMS Displacement 0.005254 0.001200 NO Predicted change in Energy=-2.069091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226417 0.123605 0.069135 2 6 0 -0.033964 0.431928 1.503507 3 6 0 1.148235 0.412591 2.148833 4 6 0 2.395346 -0.114943 1.607037 5 6 0 2.526432 -0.756650 0.429534 6 6 0 1.479555 -0.900390 -0.611821 7 6 0 1.177561 -2.328693 -1.023721 8 1 0 0.420521 -2.370741 -1.813538 9 1 0 2.084298 -2.820337 -1.408913 10 1 0 0.822753 -2.923335 -0.174777 11 1 0 1.665268 -0.257283 -1.475390 12 1 0 3.466798 -1.279784 0.232320 13 1 0 3.254998 -0.090183 2.274674 14 1 0 1.171969 0.712178 3.195243 15 1 0 -0.933035 0.688676 2.070288 16 6 0 -1.494387 -0.626554 -0.285712 17 1 0 -1.583234 -0.783049 -1.365700 18 1 0 -1.535609 -1.604985 0.205755 19 1 0 -2.381572 -0.061526 0.039031 20 1 0 -0.087012 1.009569 -0.556226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479704 0.000000 3 C 2.509646 1.347002 0.000000 4 C 3.048883 2.492254 1.458465 0.000000 5 C 2.912544 3.020225 2.494502 1.347399 0.000000 6 C 2.103000 2.922400 3.074882 2.525655 1.483588 7 C 3.029728 3.933916 4.192922 3.647543 2.530360 8 H 3.191356 4.366269 4.896620 4.548505 3.474410 9 H 4.023783 4.852469 4.897509 4.063479 2.798959 10 H 3.231733 3.848168 4.078420 3.678991 2.821744 11 H 2.471661 3.498032 3.721699 3.170904 2.149350 12 H 3.954234 4.098927 3.451505 2.096356 1.094007 13 H 4.126786 3.418270 2.169578 1.088740 2.092732 14 H 3.474831 2.096374 1.088710 2.168681 3.411916 15 H 2.196184 1.093384 2.100970 3.455217 4.092548 16 C 1.515389 2.540576 3.740359 4.355946 4.086011 17 H 2.172953 3.479764 4.608950 5.011250 4.484742 18 H 2.172710 2.843961 3.879328 4.431277 4.155710 19 H 2.163301 2.810596 4.139515 5.027965 4.972342 20 H 1.093363 2.139855 3.033077 3.479416 3.304745 6 7 8 9 10 6 C 0.000000 7 C 1.516875 0.000000 8 H 2.174307 1.094847 0.000000 9 H 2.165009 1.101027 1.770315 0.000000 10 H 2.171337 1.095533 1.775581 1.767822 0.000000 11 H 1.092624 2.175455 2.475974 2.597932 3.083709 12 H 2.192179 2.813975 3.828254 2.641638 3.139739 13 H 3.484320 4.495117 5.472540 4.732134 4.465689 14 H 4.145928 5.200633 5.929330 5.874458 4.969502 15 H 3.942008 4.809575 5.126037 5.789845 4.601058 16 C 3.004275 3.252881 3.007210 4.345256 3.264452 17 H 3.156387 3.182444 2.595449 4.195617 3.433350 18 H 3.202514 3.065395 2.913824 4.145836 2.728502 19 H 4.004447 4.351656 4.076299 5.445326 4.301554 20 H 2.470863 3.600234 3.642104 4.484400 4.054739 11 12 13 14 15 11 H 0.000000 12 H 2.684640 0.000000 13 H 4.076536 2.373019 0.000000 14 H 4.795624 4.244180 2.414590 0.000000 15 H 4.496426 5.158632 4.264741 2.386863 0.000000 16 C 3.396339 5.030748 5.422171 4.584616 2.756027 17 H 3.292602 5.320078 6.094331 5.534351 3.794041 18 H 3.858518 5.013036 5.433688 4.651587 3.016697 19 H 4.325356 5.977034 6.063814 4.815386 2.605200 20 H 2.349523 4.300291 4.515803 3.968247 2.778003 16 17 18 19 20 16 C 0.000000 17 H 1.094878 0.000000 18 H 1.095703 1.774068 0.000000 19 H 1.100823 1.769522 1.767970 0.000000 20 H 2.175037 2.471317 3.084630 2.601265 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): 2.3576365 2.1057392 1.2137118 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 354.2420769328 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-13362/557159/Gau-28195.chk" B after Tr= 0.000139 0.000165 0.000016 Rot= 1.000000 0.000040 0.000017 0.000032 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) = -311.994228998 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 0.046230723 -0.027761119 -0.018468388 2 6 0.000010856 0.000007826 0.000013194 3 6 -0.000007715 0.000001031 -0.000000650 4 6 0.000010169 -0.000014487 -0.000007014 5 6 0.000011862 0.000010589 0.000015950 6 6 -0.046258113 0.027751450 0.018453413 7 6 -0.000003115 0.000007802 0.000002158 8 1 -0.000002115 0.000000945 -0.000001374 9 1 -0.000000212 -0.000000257 -0.000000325 10 1 -0.000000833 -0.000000628 -0.000001991 11 1 -0.000000870 0.000003249 0.000004033 12 1 -0.000001039 -0.000000134 -0.000007019 13 1 -0.000002085 0.000000499 0.000000627 14 1 -0.000004227 -0.000001274 0.000000904 15 1 -0.000000375 0.000002573 -0.000001345 16 6 0.000009829 -0.000007126 -0.000000754 17 1 0.000000311 0.000000554 0.000000319 18 1 -0.000000251 -0.000000147 -0.000000067 19 1 -0.000000211 0.000001020 0.000001179 20 1 0.000007409 -0.000002367 -0.000002850 ------------------------------------------------------------------- Cartesian Forces: Max 0.046258113 RMS 0.010407951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055639376 RMS 0.006220325 Search for a local minimum. Step number 6 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 5 6 DE= -2.17D-07 DEPred=-2.07D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.40D-02 DXMaxT set to 6.98D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00136 0.00344 0.00396 0.00460 0.01759 Eigenvalues --- 0.01985 0.02095 0.02342 0.02841 0.04843 Eigenvalues --- 0.05267 0.06835 0.06865 0.07003 0.07077 Eigenvalues --- 0.10963 0.12183 0.12316 0.14581 0.15245 Eigenvalues --- 0.15833 0.15973 0.16016 0.16052 0.16093 Eigenvalues --- 0.16237 0.16400 0.16545 0.20624 0.22061 Eigenvalues --- 0.23143 0.28201 0.28361 0.29670 0.31521 Eigenvalues --- 0.31648 0.33387 0.33807 0.33986 0.34101 Eigenvalues --- 0.34158 0.34265 0.34471 0.34556 0.34828 Eigenvalues --- 0.35020 0.35043 0.35113 0.36800 0.48795 Eigenvalues --- 0.54962 0.60594 1.081671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.24337742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68680 -0.58600 -0.27558 0.20778 -0.03300 Iteration 1 RMS(Cart)= 0.00255481 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79624 0.00044 0.00010 -0.00000 0.00010 2.79634 R2 3.97409 -0.05564 0.00000 0.00000 -0.00000 3.97409 R3 2.86367 -0.00000 0.00001 0.00001 0.00002 2.86369 R4 2.06616 0.00000 -0.00000 -0.00001 -0.00001 2.06615 R5 2.54546 -0.00078 -0.00006 0.00004 -0.00003 2.54544 R6 2.06620 0.00000 0.00003 -0.00000 0.00002 2.06622 R7 2.75610 -0.00136 0.00001 0.00003 0.00004 2.75614 R8 2.05736 0.00000 -0.00000 0.00000 0.00000 2.05737 R9 2.54622 -0.00083 -0.00009 0.00005 -0.00004 2.54618 R10 2.05742 -0.00000 -0.00000 -0.00001 -0.00001 2.05742 R11 2.80357 0.00042 0.00004 -0.00004 -0.00000 2.80357 R12 2.06737 0.00000 -0.00000 -0.00000 -0.00000 2.06737 R13 2.86648 -0.00001 -0.00004 0.00001 -0.00003 2.86645 R14 2.06476 -0.00000 0.00002 -0.00002 0.00000 2.06476 R15 2.06896 0.00000 -0.00001 0.00000 -0.00000 2.06896 R16 2.08064 0.00000 0.00001 -0.00001 -0.00000 2.08064 R17 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 R18 2.06902 -0.00000 -0.00001 0.00000 -0.00001 2.06901 R19 2.07058 0.00000 -0.00000 -0.00000 -0.00001 2.07057 R20 2.08025 0.00000 0.00001 0.00000 0.00001 2.08026 A1 2.02524 0.00001 -0.00022 0.00001 -0.00021 2.02503 A2 1.94874 -0.00000 0.00005 0.00003 0.00007 1.94882 A3 1.95398 0.00000 -0.00004 0.00004 0.00000 1.95399 A4 2.18409 -0.00234 0.00031 -0.00001 0.00030 2.18439 A5 2.03138 0.00117 -0.00020 -0.00001 -0.00021 2.03117 A6 2.06770 0.00117 -0.00011 0.00002 -0.00010 2.06760 A7 2.18669 -0.00430 0.00009 0.00001 0.00011 2.18680 A8 2.06650 0.00210 -0.00007 -0.00005 -0.00013 2.06637 A9 2.02411 0.00217 -0.00002 0.00005 0.00002 2.02412 A10 2.18964 -0.00432 0.00000 0.00001 0.00002 2.18966 A11 2.02543 0.00213 -0.00003 -0.00001 -0.00004 2.02539 A12 2.05999 0.00217 0.00007 0.00001 0.00007 2.06005 A13 2.20297 -0.00248 -0.00001 -0.00005 -0.00005 2.20292 A14 2.05884 0.00124 0.00007 0.00005 0.00012 2.05896 A15 2.01937 0.00123 -0.00003 -0.00001 -0.00004 2.01933 A16 2.00680 0.00002 0.00010 0.00003 0.00012 2.00692 A17 1.95822 -0.00001 -0.00015 -0.00002 -0.00017 1.95805 A18 1.95351 -0.00000 -0.00004 0.00001 -0.00004 1.95348 A19 1.94950 -0.00000 0.00000 0.00001 0.00001 1.94951 A20 1.92997 0.00000 0.00000 -0.00001 -0.00001 1.92996 A21 1.94459 0.00000 0.00006 0.00000 0.00006 1.94465 A22 1.87540 0.00000 -0.00001 0.00000 -0.00001 1.87539 A23 1.89044 -0.00000 -0.00003 -0.00001 -0.00003 1.89041 A24 1.87072 -0.00000 -0.00003 0.00001 -0.00002 1.87070 A25 1.94941 -0.00000 0.00003 -0.00001 0.00001 1.94942 A26 1.94818 0.00000 -0.00001 -0.00001 -0.00002 1.94817 A27 1.92963 -0.00000 -0.00002 0.00002 -0.00001 1.92962 A28 1.88783 -0.00000 0.00002 -0.00000 0.00002 1.88785 A29 1.87439 0.00000 -0.00001 0.00001 0.00000 1.87439 A30 1.87099 0.00000 -0.00000 -0.00000 -0.00001 1.87098 D1 2.49577 -0.00012 -0.00250 -0.00008 -0.00258 2.49319 D2 -0.64016 0.00011 -0.00216 -0.00004 -0.00219 -0.64235 D3 -1.51993 -0.00011 -0.00271 0.00002 -0.00269 -1.52262 D4 1.62733 0.00012 -0.00237 0.00007 -0.00231 1.62502 D5 3.10341 0.00000 -0.00022 -0.00000 -0.00022 3.10319 D6 -1.06377 0.00000 -0.00018 -0.00002 -0.00020 -1.06397 D7 1.01728 0.00000 -0.00021 -0.00002 -0.00023 1.01705 D8 0.83844 -0.00000 -0.00005 -0.00010 -0.00014 0.83830 D9 2.95444 -0.00000 -0.00001 -0.00011 -0.00012 2.95433 D10 -1.24769 -0.00000 -0.00004 -0.00011 -0.00015 -1.24784 D11 -0.17969 0.00029 0.00044 0.00002 0.00046 -0.17924 D12 3.08334 0.00040 0.00048 -0.00003 0.00045 3.08379 D13 2.95613 0.00005 0.00009 -0.00003 0.00006 2.95619 D14 -0.06402 0.00017 0.00013 -0.00008 0.00005 -0.06397 D15 -0.09989 0.00033 0.00132 0.00011 0.00142 -0.09847 D16 -3.10153 0.00024 0.00101 0.00002 0.00104 -3.10049 D17 2.92289 0.00023 0.00127 0.00015 0.00142 2.92431 D18 -0.07875 0.00014 0.00097 0.00007 0.00103 -0.07771 D19 0.14360 -0.00003 0.00016 -0.00010 0.00006 0.14366 D20 -2.92680 -0.00001 -0.00055 0.00002 -0.00053 -2.92733 D21 -3.14045 0.00005 0.00046 -0.00002 0.00044 -3.14001 D22 0.07234 0.00007 -0.00025 0.00010 -0.00015 0.07219 D23 -2.17732 0.00001 -0.00226 0.00012 -0.00214 -2.17946 D24 1.84697 0.00000 -0.00214 0.00010 -0.00205 1.84492 D25 0.89449 -0.00000 -0.00156 0.00000 -0.00156 0.89293 D26 -1.36441 -0.00001 -0.00144 -0.00002 -0.00146 -1.36587 D27 -3.11238 -0.00000 0.00025 0.00008 0.00033 -3.11205 D28 -1.02469 -0.00000 0.00024 0.00008 0.00032 -1.02437 D29 1.05391 -0.00000 0.00024 0.00008 0.00032 1.05424 D30 -0.85117 0.00000 0.00008 0.00009 0.00017 -0.85100 D31 1.23653 0.00000 0.00007 0.00008 0.00015 1.23668 D32 -2.96806 0.00000 0.00007 0.00009 0.00016 -2.96790 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007789 0.001800 NO RMS Displacement 0.002555 0.001200 NO Predicted change in Energy=-5.082454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226510 0.123481 0.068810 2 6 0 -0.033623 0.433981 1.502708 3 6 0 1.148309 0.413929 2.148476 4 6 0 2.394990 -0.116007 1.607983 5 6 0 2.526066 -0.758165 0.430748 6 6 0 1.479936 -0.900086 -0.611603 7 6 0 1.177563 -2.327636 -1.025773 8 1 0 0.421348 -2.368180 -1.816459 9 1 0 2.084432 -2.819263 -1.410676 10 1 0 0.821502 -2.923287 -0.178062 11 1 0 1.666776 -0.255899 -1.474126 12 1 0 3.465814 -1.282667 0.234235 13 1 0 3.254098 -0.092342 2.276355 14 1 0 1.171936 0.714954 3.194476 15 1 0 -0.932489 0.692798 2.068894 16 6 0 -1.494098 -0.628265 -0.284078 17 1 0 -1.583652 -0.786256 -1.363786 18 1 0 -1.534071 -1.606071 0.208724 19 1 0 -2.381528 -0.063588 0.040621 20 1 0 -0.088293 1.008667 -0.557908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479757 0.000000 3 C 2.509880 1.346989 0.000000 4 C 3.049372 2.492334 1.458485 0.000000 5 C 2.912898 3.020317 2.494515 1.347379 0.000000 6 C 2.103000 2.922483 3.074841 2.525603 1.483585 7 C 3.029440 3.935317 4.194388 3.648302 2.530445 8 H 3.190977 4.367605 4.897888 4.549104 3.474467 9 H 4.023565 4.853613 4.898716 4.064030 2.798930 10 H 3.231420 3.850647 4.081249 3.680577 2.822046 11 H 2.471662 3.496975 3.720312 3.170057 2.149231 12 H 3.954476 4.099019 3.451606 2.096412 1.094005 13 H 4.127284 3.418282 2.169565 1.088737 2.092754 14 H 3.474951 2.096282 1.088711 2.168713 3.412029 15 H 2.196102 1.093395 2.100909 3.455245 4.092727 16 C 1.515398 2.540465 3.739759 4.355148 4.085287 17 H 2.172967 3.479707 4.608691 5.011012 4.484520 18 H 2.172704 2.843863 3.877911 4.428965 4.153667 19 H 2.163306 2.810326 4.138940 5.027375 4.971832 20 H 1.093359 2.139952 3.034372 3.481763 3.306661 6 7 8 9 10 6 C 0.000000 7 C 1.516860 0.000000 8 H 2.174301 1.094846 0.000000 9 H 2.164988 1.101026 1.770306 0.000000 10 H 2.171368 1.095534 1.775559 1.767809 0.000000 11 H 1.092626 2.175418 2.475886 2.597941 3.083704 12 H 2.192151 2.813481 3.827853 2.641037 3.139110 13 H 3.484309 4.495842 5.473120 4.732697 4.467208 14 H 4.146017 5.202681 5.931152 5.876288 4.973291 15 H 3.942351 4.811684 5.128199 5.791700 4.604494 16 C 3.004337 3.252038 3.007396 4.344603 3.261958 17 H 3.156629 3.180316 2.593727 4.194062 3.428937 18 H 3.202434 3.065550 2.916477 4.145823 2.726423 19 H 4.004501 4.350890 4.076273 5.444705 4.299431 20 H 2.470944 3.598918 3.639612 4.483414 4.053674 11 12 13 14 15 11 H 0.000000 12 H 2.685012 0.000000 13 H 4.075838 2.373173 0.000000 14 H 4.794087 4.244454 2.414554 0.000000 15 H 4.495464 5.158827 4.264621 2.386636 0.000000 16 C 3.397940 5.029674 5.421107 4.583919 2.756282 17 H 3.295260 5.319512 6.093929 5.533955 3.794062 18 H 3.860099 5.010398 5.430749 4.650199 3.017769 19 H 4.326686 5.976207 6.062971 4.814565 2.604942 20 H 2.349223 4.302253 4.518501 3.969236 2.777144 16 17 18 19 20 16 C 0.000000 17 H 1.094875 0.000000 18 H 1.095699 1.774075 0.000000 19 H 1.100828 1.769524 1.767964 0.000000 20 H 2.175045 2.471293 3.084616 2.601326 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): 2.3574852 2.1060140 1.2135415 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 354.2387637013 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-13362/557159/Gau-28195.chk" B after Tr= 0.000097 0.000095 0.000024 Rot= 1.000000 0.000009 0.000011 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) = -311.994229053 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.046258065 -0.027748675 -0.018440199 2 6 -0.000000135 0.000003561 0.000002411 3 6 0.000001300 -0.000001503 -0.000003110 4 6 -0.000001296 -0.000002699 -0.000001342 5 6 -0.000003670 0.000003705 0.000006717 6 6 -0.046261927 0.027749590 0.018438135 7 6 0.000001881 -0.000001028 -0.000000906 8 1 0.000000296 0.000000712 -0.000000091 9 1 -0.000000245 0.000000143 -0.000000470 10 1 -0.000000296 0.000000739 -0.000000288 11 1 0.000002166 -0.000000699 -0.000001889 12 1 -0.000000683 -0.000000886 -0.000000067 13 1 -0.000000018 -0.000001731 -0.000000093 14 1 0.000001631 -0.000000825 0.000000052 15 1 0.000001369 -0.000000028 0.000000711 16 6 0.000000465 0.000000356 -0.000001567 17 1 -0.000000764 0.000000672 0.000000148 18 1 -0.000000250 -0.000000159 -0.000000072 19 1 0.000001063 0.000000173 0.000000363 20 1 0.000001048 -0.000001419 0.000001557 ------------------------------------------------------------------- Cartesian Forces: Max 0.046261927 RMS 0.010408337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055622797 RMS 0.006218432 Search for a local minimum. Step number 7 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 5 6 7 DE= -5.49D-08 DEPred=-5.08D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.73D-03 DXMaxT set to 6.98D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00133 0.00324 0.00373 0.00460 0.01747 Eigenvalues --- 0.01985 0.02097 0.02366 0.02829 0.04789 Eigenvalues --- 0.05298 0.06832 0.06864 0.07003 0.07077 Eigenvalues --- 0.10817 0.12183 0.12317 0.14588 0.15238 Eigenvalues --- 0.15836 0.15933 0.16015 0.16050 0.16055 Eigenvalues --- 0.16244 0.16397 0.16546 0.20730 0.22049 Eigenvalues --- 0.23101 0.27991 0.28388 0.29683 0.31379 Eigenvalues --- 0.31678 0.33391 0.33799 0.34002 0.34101 Eigenvalues --- 0.34158 0.34270 0.34475 0.34559 0.34849 Eigenvalues --- 0.35020 0.35046 0.35124 0.36856 0.49126 Eigenvalues --- 0.55013 0.60504 1.083571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.17197020D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.04134 0.12870 -0.18924 0.01920 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00074808 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79634 0.00043 0.00002 -0.00000 0.00002 2.79635 R2 3.97409 -0.05562 0.00000 0.00000 0.00000 3.97409 R3 2.86369 0.00000 0.00001 0.00000 0.00001 2.86370 R4 2.06615 -0.00000 -0.00001 -0.00000 -0.00001 2.06614 R5 2.54544 -0.00079 -0.00001 0.00001 -0.00000 2.54544 R6 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 R7 2.75614 -0.00138 -0.00002 -0.00000 -0.00002 2.75612 R8 2.05737 -0.00000 -0.00000 0.00000 0.00000 2.05737 R9 2.54618 -0.00082 -0.00002 0.00000 -0.00002 2.54616 R10 2.05742 -0.00000 -0.00000 -0.00000 -0.00000 2.05741 R11 2.80357 0.00042 -0.00001 -0.00000 -0.00001 2.80356 R12 2.06737 -0.00000 -0.00000 0.00000 0.00000 2.06737 R13 2.86645 -0.00000 -0.00001 0.00000 -0.00000 2.86645 R14 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06477 R15 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 R16 2.08064 0.00000 0.00000 -0.00000 -0.00000 2.08064 R17 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R18 2.06901 0.00000 -0.00000 -0.00000 -0.00000 2.06901 R19 2.07057 0.00000 -0.00000 0.00000 -0.00000 2.07057 R20 2.08026 -0.00000 -0.00000 -0.00000 -0.00000 2.08026 A1 2.02503 0.00000 -0.00005 0.00000 -0.00005 2.02499 A2 1.94882 -0.00000 0.00001 -0.00001 -0.00000 1.94881 A3 1.95399 -0.00000 -0.00001 -0.00000 -0.00002 1.95397 A4 2.18439 -0.00235 0.00008 -0.00001 0.00007 2.18447 A5 2.03117 0.00117 -0.00005 0.00001 -0.00005 2.03113 A6 2.06760 0.00117 -0.00003 0.00001 -0.00003 2.06758 A7 2.18680 -0.00431 0.00002 -0.00000 0.00002 2.18683 A8 2.06637 0.00211 -0.00002 -0.00000 -0.00002 2.06635 A9 2.02412 0.00217 -0.00001 0.00001 -0.00001 2.02412 A10 2.18966 -0.00431 -0.00000 -0.00000 0.00000 2.18966 A11 2.02539 0.00213 -0.00001 0.00001 -0.00001 2.02538 A12 2.06005 0.00216 0.00002 -0.00001 0.00001 2.06006 A13 2.20292 -0.00246 0.00002 0.00000 0.00002 2.20294 A14 2.05896 0.00123 0.00001 -0.00000 0.00001 2.05897 A15 2.01933 0.00123 -0.00002 -0.00000 -0.00002 2.01931 A16 2.00692 -0.00001 0.00002 -0.00003 -0.00001 2.00691 A17 1.95805 0.00000 -0.00004 0.00001 -0.00003 1.95802 A18 1.95348 0.00000 -0.00001 -0.00001 -0.00002 1.95346 A19 1.94951 0.00000 0.00000 0.00000 0.00001 1.94952 A20 1.92996 0.00000 -0.00000 -0.00001 -0.00001 1.92995 A21 1.94465 -0.00000 0.00002 -0.00001 0.00001 1.94466 A22 1.87539 0.00000 -0.00001 0.00000 -0.00000 1.87539 A23 1.89041 0.00000 -0.00001 0.00000 -0.00001 1.89040 A24 1.87070 0.00000 -0.00001 0.00001 -0.00000 1.87070 A25 1.94942 0.00000 0.00001 -0.00000 0.00001 1.94943 A26 1.94817 0.00000 -0.00000 0.00000 -0.00000 1.94816 A27 1.92962 -0.00000 -0.00001 -0.00000 -0.00001 1.92961 A28 1.88785 -0.00000 0.00000 -0.00000 0.00000 1.88786 A29 1.87439 -0.00000 -0.00001 0.00001 0.00000 1.87439 A30 1.87098 0.00000 -0.00000 -0.00000 -0.00000 1.87098 D1 2.49319 -0.00011 -0.00064 0.00002 -0.00063 2.49256 D2 -0.64235 0.00011 -0.00053 0.00001 -0.00052 -0.64287 D3 -1.52262 -0.00011 -0.00070 0.00000 -0.00070 -1.52332 D4 1.62502 0.00011 -0.00059 -0.00001 -0.00059 1.62443 D5 3.10319 -0.00000 -0.00012 -0.00003 -0.00016 3.10303 D6 -1.06397 0.00000 -0.00011 -0.00004 -0.00015 -1.06412 D7 1.01705 0.00000 -0.00012 -0.00004 -0.00016 1.01689 D8 0.83830 -0.00000 -0.00008 -0.00002 -0.00009 0.83821 D9 2.95433 -0.00000 -0.00006 -0.00002 -0.00008 2.95424 D10 -1.24784 -0.00000 -0.00007 -0.00002 -0.00009 -1.24794 D11 -0.17924 0.00029 0.00004 0.00000 0.00004 -0.17920 D12 3.08379 0.00040 0.00011 -0.00002 0.00009 3.08388 D13 2.95619 0.00005 -0.00008 0.00001 -0.00007 2.95612 D14 -0.06397 0.00016 -0.00000 -0.00001 -0.00002 -0.06399 D15 -0.09847 0.00032 0.00042 0.00002 0.00044 -0.09802 D16 -3.10049 0.00023 0.00038 0.00005 0.00042 -3.10007 D17 2.92431 0.00023 0.00035 0.00004 0.00039 2.92470 D18 -0.07771 0.00014 0.00030 0.00007 0.00037 -0.07734 D19 0.14366 -0.00003 0.00012 -0.00002 0.00010 0.14376 D20 -2.92733 -0.00001 -0.00008 0.00005 -0.00003 -2.92736 D21 -3.14001 0.00005 0.00017 -0.00004 0.00012 -3.13988 D22 0.07219 0.00007 -0.00004 0.00002 -0.00001 0.07217 D23 -2.17946 0.00001 -0.00078 0.00003 -0.00075 -2.18021 D24 1.84492 0.00001 -0.00075 0.00006 -0.00069 1.84423 D25 0.89293 -0.00001 -0.00058 -0.00003 -0.00062 0.89232 D26 -1.36587 -0.00000 -0.00055 -0.00000 -0.00056 -1.36642 D27 -3.11205 0.00000 0.00009 0.00003 0.00012 -3.11194 D28 -1.02437 0.00000 0.00008 0.00003 0.00011 -1.02426 D29 1.05424 0.00000 0.00008 0.00003 0.00011 1.05435 D30 -0.85100 -0.00000 0.00004 0.00001 0.00005 -0.85095 D31 1.23668 -0.00000 0.00004 0.00001 0.00005 1.23673 D32 -2.96790 -0.00000 0.00004 0.00001 0.00004 -2.96785 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-2.356115D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226549 0.123422 0.068743 2 6 0 -0.033530 0.434569 1.502492 3 6 0 1.148346 0.414382 2.148352 4 6 0 2.394872 -0.116272 1.608235 5 6 0 2.525903 -0.758623 0.431109 6 6 0 1.480023 -0.900010 -0.611556 7 6 0 1.177635 -2.327359 -1.026403 8 1 0 0.421699 -2.367511 -1.817372 9 1 0 2.084590 -2.818929 -1.411177 10 1 0 0.821208 -2.923316 -0.179060 11 1 0 1.667195 -0.255505 -1.473772 12 1 0 3.465431 -1.283623 0.234872 13 1 0 3.253825 -0.092972 2.276818 14 1 0 1.171983 0.715857 3.194223 15 1 0 -0.932332 0.693936 2.068530 16 6 0 -1.494060 -0.628726 -0.283592 17 1 0 -1.583859 -0.787081 -1.363225 18 1 0 -1.533688 -1.606383 0.209535 19 1 0 -2.381530 -0.064143 0.041159 20 1 0 -0.088658 1.008384 -0.558355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479765 0.000000 3 C 2.509933 1.346987 0.000000 4 C 3.049482 2.492338 1.458475 0.000000 5 C 2.912955 3.020309 2.494500 1.347371 0.000000 6 C 2.103000 2.922524 3.074854 2.525602 1.483579 7 C 3.029424 3.935794 4.194886 3.648546 2.530435 8 H 3.190988 4.368110 4.898358 4.549316 3.474459 9 H 4.023550 4.853983 4.899091 4.064170 2.798863 10 H 3.231379 3.851439 4.082167 3.681078 2.822089 11 H 2.471681 3.496687 3.719911 3.169806 2.149205 12 H 3.954503 4.098997 3.451595 2.096409 1.094005 13 H 4.127400 3.418273 2.169552 1.088737 2.092751 14 H 3.474981 2.096267 1.088711 2.168699 3.412036 15 H 2.196079 1.093396 2.100891 3.455228 4.092734 16 C 1.515404 2.540440 3.739616 4.354929 4.085067 17 H 2.172979 3.479695 4.608647 5.010974 4.484483 18 H 2.172707 2.843887 3.877603 4.428360 4.153080 19 H 2.163303 2.810215 4.138752 5.027172 4.971646 20 H 1.093355 2.139952 3.034680 3.482368 3.307157 6 7 8 9 10 6 C 0.000000 7 C 1.516860 0.000000 8 H 2.174305 1.094845 0.000000 9 H 2.164981 1.101026 1.770305 0.000000 10 H 2.171372 1.095534 1.775554 1.767808 0.000000 11 H 1.092628 2.175406 2.475862 2.597937 3.083697 12 H 2.192133 2.813221 3.827640 2.640713 3.138766 13 H 3.484306 4.496034 5.473286 4.732786 4.467640 14 H 4.146066 5.203352 5.931793 5.876841 4.974500 15 H 3.942459 4.812359 5.128947 5.792271 4.605548 16 C 3.004384 3.251934 3.007655 4.344556 3.261369 17 H 3.156759 3.179899 2.593505 4.193831 3.427840 18 H 3.202438 3.065717 2.917397 4.145951 2.725959 19 H 4.004535 4.350804 4.076485 5.444662 4.298941 20 H 2.470943 3.598576 3.638991 4.483150 4.053391 11 12 13 14 15 11 H 0.000000 12 H 2.685172 0.000000 13 H 4.075628 2.373177 0.000000 14 H 4.793637 4.244476 2.414519 0.000000 15 H 4.495207 5.158814 4.264566 2.386589 0.000000 16 C 3.398434 5.029339 5.420807 4.583763 2.756347 17 H 3.296080 5.319380 6.093840 5.533879 3.794053 18 H 3.860576 5.009592 5.429950 4.649926 3.018105 19 H 4.327101 5.975919 6.062692 4.814319 2.604821 20 H 2.349133 4.302797 4.519224 3.969462 2.776903 16 17 18 19 20 16 C 0.000000 17 H 1.094874 0.000000 18 H 1.095699 1.774076 0.000000 19 H 1.100827 1.769523 1.767962 0.000000 20 H 2.175035 2.471261 3.084602 2.601344 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): 2.3573844 2.1061113 1.2134749 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 354.2373667615 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-13362/557159/Gau-28195.chk" B after Tr= 0.000012 0.000028 0.000003 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) = -311.994229055 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.046257288 -0.027742383 -0.018435993 2 6 -0.000001552 0.000001448 0.000000623 3 6 0.000000757 0.000000739 -0.000000031 4 6 -0.000001684 -0.000001648 0.000001531 5 6 -0.000000997 -0.000000651 -0.000001803 6 6 -0.046256195 0.027743914 0.018436987 7 6 -0.000000353 -0.000001314 -0.000000528 8 1 -0.000000175 0.000000537 -0.000000317 9 1 -0.000000470 0.000000638 -0.000000477 10 1 -0.000000415 0.000000263 -0.000000361 11 1 0.000001113 -0.000000318 -0.000000774 12 1 -0.000000082 -0.000000354 0.000000113 13 1 0.000000396 -0.000001320 -0.000000105 14 1 0.000000940 -0.000000549 0.000000144 15 1 0.000000688 -0.000000475 0.000000768 16 6 -0.000000216 0.000000644 -0.000000667 17 1 -0.000000080 0.000000616 0.000000046 18 1 -0.000000284 0.000000202 -0.000000010 19 1 0.000000262 0.000000262 0.000000389 20 1 0.000001060 -0.000000249 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.046257288 RMS 0.010407165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055618221 RMS 0.006217909 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.65D-09 DEPred=-2.36D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.02D-03 DXMaxT set to 6.98D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00132 0.00314 0.00364 0.00459 0.01741 Eigenvalues --- 0.01985 0.02098 0.02344 0.02820 0.04758 Eigenvalues --- 0.05343 0.06831 0.06866 0.07003 0.07076 Eigenvalues --- 0.10735 0.12177 0.12306 0.14560 0.15228 Eigenvalues --- 0.15827 0.15930 0.16013 0.16045 0.16058 Eigenvalues --- 0.16256 0.16406 0.16548 0.20848 0.22027 Eigenvalues --- 0.22948 0.27873 0.28431 0.29709 0.31322 Eigenvalues --- 0.31597 0.33419 0.33795 0.34008 0.34102 Eigenvalues --- 0.34156 0.34273 0.34484 0.34564 0.34845 Eigenvalues --- 0.35020 0.35047 0.35128 0.37036 0.49184 Eigenvalues --- 0.55062 0.59665 1.055531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.17050786D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.46677 -0.46677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035817 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000006 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 2.79635 0.00043 0.00001 -0.00000 0.00000 2.79636 R2 3.97409 -0.05562 0.00000 0.00000 -0.00000 3.97409 R3 2.86370 0.00000 0.00001 0.00000 0.00001 2.86371 R4 2.06614 -0.00000 -0.00000 0.00000 -0.00000 2.06614 R5 2.54544 -0.00078 -0.00000 0.00000 0.00000 2.54544 R6 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 R7 2.75612 -0.00137 -0.00001 0.00000 -0.00001 2.75611 R8 2.05737 -0.00000 0.00000 -0.00000 -0.00000 2.05737 R9 2.54616 -0.00082 -0.00001 0.00001 0.00000 2.54616 R10 2.05741 0.00000 -0.00000 0.00000 0.00000 2.05741 R11 2.80356 0.00041 -0.00001 -0.00001 -0.00001 2.80354 R12 2.06737 -0.00000 0.00000 0.00000 0.00000 2.06737 R13 2.86645 0.00000 -0.00000 0.00001 0.00000 2.86645 R14 2.06477 0.00000 0.00000 -0.00000 0.00000 2.06477 R15 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 R16 2.08064 -0.00000 -0.00000 -0.00000 -0.00000 2.08064 R17 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 R18 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 R19 2.07057 0.00000 -0.00000 0.00000 -0.00000 2.07057 R20 2.08026 -0.00000 -0.00000 0.00000 -0.00000 2.08026 A1 2.02499 0.00000 -0.00002 0.00000 -0.00002 2.02497 A2 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A3 1.95397 -0.00000 -0.00001 -0.00000 -0.00001 1.95396 A4 2.18447 -0.00235 0.00003 -0.00001 0.00003 2.18450 A5 2.03113 0.00117 -0.00002 0.00000 -0.00002 2.03111 A6 2.06758 0.00117 -0.00001 0.00000 -0.00001 2.06756 A7 2.18683 -0.00431 0.00001 -0.00001 0.00001 2.18683 A8 2.06635 0.00211 -0.00001 0.00000 -0.00001 2.06634 A9 2.02412 0.00217 -0.00000 0.00000 -0.00000 2.02411 A10 2.18966 -0.00431 0.00000 0.00000 0.00001 2.18967 A11 2.02538 0.00213 -0.00000 0.00000 -0.00000 2.02538 A12 2.06006 0.00216 0.00000 -0.00000 -0.00000 2.06006 A13 2.20294 -0.00247 0.00001 -0.00001 0.00000 2.20295 A14 2.05897 0.00123 0.00000 -0.00000 0.00000 2.05897 A15 2.01931 0.00123 -0.00001 0.00001 -0.00000 2.01931 A16 2.00691 -0.00000 -0.00000 0.00000 -0.00000 2.00691 A17 1.95802 0.00000 -0.00001 0.00000 -0.00001 1.95801 A18 1.95346 0.00000 -0.00001 0.00000 -0.00001 1.95345 A19 1.94952 0.00000 0.00000 0.00000 0.00000 1.94952 A20 1.92995 -0.00000 -0.00000 -0.00000 -0.00001 1.92994 A21 1.94466 -0.00000 0.00000 -0.00000 0.00000 1.94466 A22 1.87539 0.00000 -0.00000 0.00000 0.00000 1.87539 A23 1.89040 0.00000 -0.00000 -0.00000 -0.00000 1.89040 A24 1.87070 0.00000 -0.00000 0.00000 0.00000 1.87070 A25 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94943 A26 1.94816 0.00000 -0.00000 0.00000 -0.00000 1.94816 A27 1.92961 -0.00000 -0.00000 0.00000 -0.00000 1.92961 A28 1.88786 -0.00000 0.00000 -0.00000 0.00000 1.88786 A29 1.87439 0.00000 0.00000 0.00000 0.00000 1.87440 A30 1.87098 -0.00000 -0.00000 -0.00000 -0.00000 1.87097 D1 2.49256 -0.00011 -0.00029 0.00001 -0.00028 2.49228 D2 -0.64287 0.00011 -0.00024 0.00002 -0.00023 -0.64310 D3 -1.52332 -0.00011 -0.00033 0.00001 -0.00031 -1.52363 D4 1.62443 0.00011 -0.00028 0.00002 -0.00026 1.62417 D5 3.10303 0.00000 -0.00007 0.00002 -0.00006 3.10297 D6 -1.06412 0.00000 -0.00007 0.00001 -0.00005 -1.06417 D7 1.01689 0.00000 -0.00007 0.00001 -0.00006 1.01683 D8 0.83821 -0.00000 -0.00004 0.00002 -0.00003 0.83818 D9 2.95424 -0.00000 -0.00004 0.00002 -0.00002 2.95422 D10 -1.24794 -0.00000 -0.00004 0.00001 -0.00003 -1.24796 D11 -0.17920 0.00028 0.00002 -0.00002 -0.00001 -0.17921 D12 3.08388 0.00039 0.00004 -0.00001 0.00003 3.08391 D13 2.95612 0.00005 -0.00003 -0.00003 -0.00006 2.95606 D14 -0.06399 0.00016 -0.00001 -0.00001 -0.00002 -0.06401 D15 -0.09802 0.00032 0.00021 0.00004 0.00024 -0.09778 D16 -3.10007 0.00023 0.00020 0.00003 0.00022 -3.09985 D17 2.92470 0.00022 0.00018 0.00002 0.00020 2.92491 D18 -0.07734 0.00013 0.00017 0.00001 0.00018 -0.07716 D19 0.14376 -0.00003 0.00005 -0.00001 0.00004 0.14380 D20 -2.92736 -0.00001 -0.00001 -0.00000 -0.00002 -2.92738 D21 -3.13988 0.00005 0.00006 0.00000 0.00006 -3.13982 D22 0.07217 0.00007 -0.00001 0.00001 0.00000 0.07218 D23 -2.18021 0.00001 -0.00035 0.00000 -0.00035 -2.18056 D24 1.84423 0.00001 -0.00032 -0.00001 -0.00033 1.84391 D25 0.89232 -0.00001 -0.00029 -0.00000 -0.00029 0.89202 D26 -1.36642 -0.00001 -0.00026 -0.00001 -0.00027 -1.36669 D27 -3.11194 0.00000 0.00005 -0.00001 0.00004 -3.11190 D28 -1.02426 0.00000 0.00005 -0.00001 0.00004 -1.02422 D29 1.05435 0.00000 0.00005 -0.00001 0.00004 1.05439 D30 -0.85095 -0.00000 0.00002 -0.00000 0.00002 -0.85093 D31 1.23673 -0.00000 0.00002 -0.00000 0.00002 1.23674 D32 -2.96785 -0.00000 0.00002 -0.00000 0.00002 -2.96784 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.105055D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4798 -DE/DX = 0.0004 ! ! R2 R(1,6) 2.103 -DE/DX = -0.0556 ! ! R3 R(1,16) 1.5154 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.347 -DE/DX = -0.0008 ! ! R6 R(2,15) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4585 -DE/DX = -0.0014 ! ! R8 R(3,14) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3474 -DE/DX = -0.0008 ! ! R10 R(4,13) 1.0887 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4836 -DE/DX = 0.0004 ! ! R12 R(5,12) 1.094 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5169 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0926 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R16 R(7,9) 1.101 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0955 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0957 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,16) 116.0233 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.6587 -DE/DX = 0.0 ! ! A3 A(16,1,20) 111.9544 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.1608 -DE/DX = -0.0023 ! ! A5 A(1,2,15) 116.3749 -DE/DX = 0.0012 ! ! A6 A(3,2,15) 118.4634 -DE/DX = 0.0012 ! ! A7 A(2,3,4) 125.2959 -DE/DX = -0.0043 ! ! A8 A(2,3,14) 118.393 -DE/DX = 0.0021 ! ! A9 A(4,3,14) 115.9734 -DE/DX = 0.0022 ! ! A10 A(3,4,5) 125.4585 -DE/DX = -0.0043 ! ! A11 A(3,4,13) 116.0459 -DE/DX = 0.0021 ! ! A12 A(5,4,13) 118.0328 -DE/DX = 0.0022 ! ! A13 A(4,5,6) 126.2194 -DE/DX = -0.0025 ! ! A14 A(4,5,12) 117.9701 -DE/DX = 0.0012 ! ! A15 A(6,5,12) 115.698 -DE/DX = 0.0012 ! ! A16 A(5,6,7) 114.9877 -DE/DX = 0.0 ! ! A17 A(5,6,11) 112.1862 -DE/DX = 0.0 ! ! A18 A(7,6,11) 111.9249 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.6992 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.578 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.4207 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.4517 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.3122 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.1831 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.6942 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6216 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.5584 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1662 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.3949 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.1991 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 142.8134 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -36.8339 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -87.2799 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 93.0728 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 177.7905 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.9695 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 58.2634 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 48.0256 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 169.2656 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -71.5014 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -10.2673 -DE/DX = 0.0003 ! ! D12 D(1,2,3,14) 176.6932 -DE/DX = 0.0004 ! ! D13 D(15,2,3,4) 169.3733 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -3.6662 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -5.6164 -DE/DX = 0.0003 ! ! D16 D(2,3,4,13) -177.621 -DE/DX = 0.0002 ! ! D17 D(14,3,4,5) 167.5732 -DE/DX = 0.0002 ! ! D18 D(14,3,4,13) -4.4314 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 8.2371 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -167.7255 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9021 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 4.1353 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -124.917 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 105.6668 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 51.126 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -78.2902 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -178.3008 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -58.6856 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 60.4097 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -48.756 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 70.8591 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -170.0455 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02559921 RMS(Int)= 0.00162525 Iteration 2 RMS(Cart)= 0.00008113 RMS(Int)= 0.00162459 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00162459 Iteration 1 RMS(Cart)= 0.00061914 RMS(Int)= 0.00003935 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00003981 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248716 0.133180 0.071358 2 6 0 -0.041088 0.440291 1.503553 3 6 0 1.144669 0.414025 2.143534 4 6 0 2.392003 -0.119660 1.604956 5 6 0 2.533141 -0.764624 0.429577 6 6 0 1.499790 -0.913040 -0.624028 7 6 0 1.207204 -2.342776 -1.037692 8 1 0 0.460367 -2.388158 -1.836979 9 1 0 2.120189 -2.832265 -1.410674 10 1 0 0.843400 -2.937349 -0.192515 11 1 0 1.694325 -0.270582 -1.486143 12 1 0 3.475769 -1.287830 0.243682 13 1 0 3.247895 -0.095746 2.277432 14 1 0 1.171323 0.715090 3.189450 15 1 0 -0.934519 0.703263 2.076391 16 6 0 -1.523266 -0.611701 -0.270893 17 1 0 -1.623762 -0.767321 -1.349981 18 1 0 -1.563423 -1.590174 0.220567 19 1 0 -2.404799 -0.043246 0.063140 20 1 0 -0.112001 1.018721 -0.555178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479395 0.000000 3 C 2.512828 1.347696 0.000000 4 C 3.064188 2.498751 1.459701 0.000000 5 C 2.945013 3.038404 2.500943 1.348115 0.000000 6 C 2.153000 2.955065 3.089758 2.528609 1.483215 7 C 3.078969 3.970091 4.209995 3.650970 2.530129 8 H 3.240631 4.405762 4.915788 4.552386 3.474123 9 H 4.074554 4.886048 4.911459 4.065235 2.798605 10 H 3.269632 3.881677 4.096290 3.683537 2.821871 11 H 2.522745 3.529204 3.734349 3.172448 2.148877 12 H 3.990081 4.116061 3.455397 2.095766 1.094005 13 H 4.140707 3.421057 2.168261 1.088737 2.091133 14 H 3.475288 2.094684 1.088711 2.167369 3.414821 15 H 2.194420 1.093397 2.100283 3.459075 4.109909 16 C 1.515408 2.540118 3.741583 4.369238 4.119282 17 H 2.172983 3.479345 4.611337 5.027672 4.521800 18 H 2.172710 2.843651 3.879223 4.441209 4.184144 19 H 2.163305 2.809934 4.139547 5.039081 5.003790 20 H 1.093353 2.139622 3.037749 3.497446 3.338688 6 7 8 9 10 6 C 0.000000 7 C 1.516862 0.000000 8 H 2.174310 1.094844 0.000000 9 H 2.164979 1.101025 1.770304 0.000000 10 H 2.171377 1.095534 1.775552 1.767808 0.000000 11 H 1.092629 2.175404 2.475857 2.597937 3.083698 12 H 2.190406 2.810911 3.825248 2.638138 3.136964 13 H 3.484582 4.494843 5.473010 4.728888 4.467319 14 H 4.159484 5.217333 5.949840 5.886019 4.988540 15 H 3.978763 4.854157 5.178518 5.830164 4.643596 16 C 3.058492 3.322660 3.089211 4.416420 3.319019 17 H 3.210112 3.254835 2.684748 4.276078 3.483624 18 H 3.248866 3.134645 2.994328 4.215772 2.788963 19 H 4.058886 4.421112 4.161519 5.516001 4.357979 20 H 2.516805 3.643183 3.684758 4.532619 4.085927 11 12 13 14 15 11 H 0.000000 12 H 2.683399 0.000000 13 H 4.075370 2.368360 0.000000 14 H 4.806896 4.242606 2.408606 0.000000 15 H 4.533303 5.174351 4.262795 2.381935 0.000000 16 C 3.456311 5.070728 5.433613 4.582047 2.754177 17 H 3.357826 5.368045 6.110825 5.533215 3.791793 18 H 3.907315 5.048307 5.441764 4.648370 3.016530 19 H 4.388027 6.013540 6.071144 4.810149 2.602340 20 H 2.406618 4.339406 4.533720 3.970057 2.775104 16 17 18 19 20 16 C 0.000000 17 H 1.094873 0.000000 18 H 1.095699 1.774077 0.000000 19 H 1.100827 1.769524 1.767960 0.000000 20 H 2.175031 2.471251 3.084597 2.601349 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): 2.3003067 2.1061396 1.1981850 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 352.8310080379 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-13362/557159/Gau-28195.chk" B after Tr= -0.001506 -0.001003 -0.002615 Rot= 1.000000 0.000018 -0.000033 -0.000027 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) = -311.988778051 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.044146770 -0.025983009 -0.016943904 2 6 0.000777395 -0.000530731 -0.001067625 3 6 0.000727582 -0.000190468 -0.000526479 4 6 -0.000755858 0.000419957 -0.000036536 5 6 -0.001249554 0.000384824 0.000083157 6 6 -0.043769986 0.026236466 0.018119502 7 6 -0.000855400 0.000650901 0.000394049 8 1 -0.000099242 0.000072423 -0.000049146 9 1 0.000197666 -0.000031437 -0.000049236 10 1 0.000025765 -0.000005197 -0.000029324 11 1 -0.001515939 0.001007043 0.000492554 12 1 0.000057988 -0.000389051 0.000170003 13 1 0.000000646 0.000034046 0.000084164 14 1 0.000066898 0.000008504 0.000054984 15 1 -0.000166939 -0.000271141 0.000191635 16 6 0.001169556 -0.000740107 -0.000372359 17 1 0.000057078 -0.000031683 -0.000033656 18 1 -0.000043843 -0.000027865 0.000016741 19 1 -0.000042934 0.000158049 0.000115006 20 1 0.001272352 -0.000771522 -0.000613530 ------------------------------------------------------------------- Cartesian Forces: Max 0.044146770 RMS 0.009881736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056828273 RMS 0.006367371 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 --- 0.00132 0.00314 0.00364 0.00459 0.01741 Eigenvalues --- 0.01985 0.02098 0.02343 0.02819 0.04758 Eigenvalues --- 0.05342 0.06831 0.06866 0.07003 0.07076 Eigenvalues --- 0.10735 0.12177 0.12306 0.14560 0.15229 Eigenvalues --- 0.15827 0.15930 0.16013 0.16045 0.16058 Eigenvalues --- 0.16256 0.16406 0.16548 0.20846 0.22025 Eigenvalues --- 0.22948 0.27871 0.28431 0.29709 0.31323 Eigenvalues --- 0.31599 0.33419 0.33795 0.34008 0.34102 Eigenvalues --- 0.34156 0.34273 0.34484 0.34564 0.34845 Eigenvalues --- 0.35021 0.35047 0.35128 0.37037 0.49179 Eigenvalues --- 0.55038 0.59667 1.055531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.24036753D-04 EMin= 1.32035372D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06896611 RMS(Int)= 0.00170125 Iteration 2 RMS(Cart)= 0.00279816 RMS(Int)= 0.00017820 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00017819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017819 Iteration 1 RMS(Cart)= 0.00005519 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79565 -0.00061 0.00000 -0.01323 -0.01316 2.78249 R2 4.06858 -0.05683 0.00000 0.00000 0.00000 4.06858 R3 2.86371 -0.00058 0.00000 -0.00284 -0.00284 2.86087 R4 2.06614 -0.00011 0.00000 -0.00260 -0.00260 2.06354 R5 2.54678 -0.00074 0.00000 0.00346 0.00334 2.55012 R6 2.06622 0.00017 0.00000 0.00076 0.00076 2.06698 R7 2.75844 -0.00213 0.00000 -0.00884 -0.00905 2.74939 R8 2.05737 0.00006 0.00000 0.00024 0.00024 2.05761 R9 2.54757 -0.00094 0.00000 0.00407 0.00395 2.55152 R10 2.05741 0.00005 0.00000 0.00036 0.00036 2.05777 R11 2.80287 -0.00050 0.00000 -0.01278 -0.01272 2.79015 R12 2.06737 0.00021 0.00000 0.00109 0.00109 2.06846 R13 2.86645 -0.00058 0.00000 -0.00383 -0.00383 2.86262 R14 2.06477 -0.00007 0.00000 -0.00180 -0.00180 2.06297 R15 2.06896 0.00010 0.00000 -0.00020 -0.00020 2.06876 R16 2.08064 0.00019 0.00000 0.00092 0.00092 2.08155 R17 2.07026 -0.00003 0.00000 0.00003 0.00003 2.07029 R18 2.06901 0.00003 0.00000 -0.00018 -0.00018 2.06883 R19 2.07057 0.00003 0.00000 0.00003 0.00003 2.07060 R20 2.08026 0.00015 0.00000 0.00073 0.00073 2.08100 A1 2.02497 0.00108 0.00000 0.01054 0.01036 2.03533 A2 1.94881 0.00004 0.00000 0.00836 0.00812 1.95693 A3 1.95396 0.00018 0.00000 0.00902 0.00880 1.96277 A4 2.18849 -0.00259 0.00000 -0.00055 -0.00094 2.18754 A5 2.02911 0.00133 0.00000 0.00262 0.00275 2.03186 A6 2.06557 0.00126 0.00000 -0.00215 -0.00201 2.06356 A7 2.19414 -0.00421 0.00000 -0.00276 -0.00376 2.19038 A8 2.06276 0.00214 0.00000 -0.00093 -0.00097 2.06179 A9 2.02044 0.00204 0.00000 -0.00131 -0.00134 2.01910 A10 2.19699 -0.00425 0.00000 -0.00117 -0.00206 2.19493 A11 2.02176 0.00204 0.00000 -0.00133 -0.00125 2.02051 A12 2.05639 0.00220 0.00000 -0.00231 -0.00223 2.05415 A13 2.20715 -0.00287 0.00000 0.00184 0.00147 2.20862 A14 2.05687 0.00140 0.00000 -0.00431 -0.00413 2.05274 A15 2.01721 0.00147 0.00000 0.00247 0.00265 2.01986 A16 2.00691 0.00117 0.00000 0.01489 0.01467 2.02159 A17 1.95801 0.00004 0.00000 0.00757 0.00729 1.96530 A18 1.95345 0.00010 0.00000 0.00793 0.00767 1.96112 A19 1.94952 -0.00010 0.00000 -0.00058 -0.00058 1.94894 A20 1.92994 -0.00009 0.00000 0.00111 0.00111 1.93105 A21 1.94466 0.00006 0.00000 0.00142 0.00142 1.94608 A22 1.87539 0.00009 0.00000 -0.00052 -0.00052 1.87487 A23 1.89040 0.00003 0.00000 -0.00118 -0.00117 1.88923 A24 1.87070 0.00002 0.00000 -0.00035 -0.00036 1.87034 A25 1.94943 -0.00003 0.00000 -0.00039 -0.00039 1.94904 A26 1.94816 0.00009 0.00000 -0.00037 -0.00037 1.94779 A27 1.92961 -0.00019 0.00000 0.00154 0.00154 1.93115 A28 1.88786 -0.00001 0.00000 -0.00053 -0.00053 1.88733 A29 1.87440 0.00011 0.00000 -0.00007 -0.00007 1.87432 A30 1.87097 0.00003 0.00000 -0.00020 -0.00020 1.87078 D1 2.49247 -0.00075 0.00000 0.01566 0.01560 2.50807 D2 -0.64329 -0.00040 0.00000 0.03299 0.03298 -0.61031 D3 -1.52345 0.00055 0.00000 0.04657 0.04658 -1.47687 D4 1.62398 0.00091 0.00000 0.06390 0.06396 1.68794 D5 3.10297 0.00062 0.00000 0.00804 0.00808 3.11105 D6 -1.06417 0.00066 0.00000 0.00682 0.00686 -1.05731 D7 1.01683 0.00063 0.00000 0.00736 0.00740 1.02423 D8 0.83818 -0.00062 0.00000 -0.02264 -0.02268 0.81550 D9 2.95422 -0.00058 0.00000 -0.02386 -0.02390 2.93032 D10 -1.24796 -0.00061 0.00000 -0.02333 -0.02336 -1.27133 D11 -0.17968 0.00024 0.00000 -0.05892 -0.05888 -0.23855 D12 3.08326 0.00038 0.00000 -0.00726 -0.00722 3.07604 D13 2.95597 -0.00012 0.00000 -0.07656 -0.07653 2.87944 D14 -0.06428 0.00002 0.00000 -0.02490 -0.02488 -0.08915 D15 -0.09831 0.00030 0.00000 0.03607 0.03609 -0.06222 D16 -3.10023 0.00017 0.00000 0.07780 0.07780 -3.02242 D17 2.92454 0.00018 0.00000 -0.01446 -0.01442 2.91011 D18 -0.07738 0.00005 0.00000 0.02727 0.02729 -0.05009 D19 0.14386 -0.00013 0.00000 0.06579 0.06575 0.20961 D20 -2.92736 -0.00012 0.00000 0.06586 0.06585 -2.86152 D21 -3.13989 -0.00002 0.00000 0.02339 0.02339 -3.11651 D22 0.07207 -0.00001 0.00000 0.02346 0.02348 0.09555 D23 -2.18058 0.00018 0.00000 -0.12477 -0.12472 -2.30529 D24 1.84389 -0.00106 0.00000 -0.15678 -0.15682 1.68707 D25 0.89204 0.00017 0.00000 -0.12508 -0.12505 0.76699 D26 -1.36668 -0.00107 0.00000 -0.15709 -0.15715 -1.52383 D27 -3.11190 -0.00061 0.00000 -0.00791 -0.00795 -3.11985 D28 -1.02422 -0.00062 0.00000 -0.00820 -0.00824 -1.03246 D29 1.05439 -0.00062 0.00000 -0.00699 -0.00703 1.04735 D30 -0.85093 0.00059 0.00000 0.02383 0.02388 -0.82706 D31 1.23674 0.00058 0.00000 0.02354 0.02358 1.26033 D32 -2.96784 0.00059 0.00000 0.02475 0.02479 -2.94305 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.240670 0.001800 NO RMS Displacement 0.068692 0.001200 NO Predicted change in Energy=-3.041754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251753 0.119059 0.083352 2 6 0 -0.035086 0.471260 1.496526 3 6 0 1.160049 0.485291 2.123029 4 6 0 2.388702 -0.103111 1.612182 5 6 0 2.508742 -0.810468 0.468377 6 6 0 1.502007 -0.922450 -0.605843 7 6 0 1.215779 -2.326084 -1.098392 8 1 0 0.477883 -2.328033 -1.907071 9 1 0 2.133016 -2.795560 -1.487744 10 1 0 0.842256 -2.966369 -0.291700 11 1 0 1.682805 -0.223649 -1.424837 12 1 0 3.411787 -1.415187 0.338229 13 1 0 3.234811 -0.101914 2.297643 14 1 0 1.193703 0.824786 3.157043 15 1 0 -0.927324 0.719475 2.078500 16 6 0 -1.521285 -0.639848 -0.239544 17 1 0 -1.615305 -0.832263 -1.313172 18 1 0 -1.560562 -1.601570 0.284042 19 1 0 -2.407337 -0.064119 0.070493 20 1 0 -0.094383 0.970852 -0.581555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472429 0.000000 3 C 2.507508 1.349464 0.000000 4 C 3.059197 2.493597 1.454912 0.000000 5 C 2.938128 3.028362 2.497166 1.350205 0.000000 6 C 2.153000 2.953818 3.089566 2.525308 1.476483 7 C 3.086891 4.015395 4.276037 3.696562 2.534484 8 H 3.237655 4.436626 4.962041 4.581119 3.474211 9 H 4.080499 4.927336 4.974769 4.113903 2.812147 10 H 3.295054 3.973005 4.224436 3.770213 2.828922 11 H 2.476813 3.459539 3.655575 3.120306 2.147275 12 H 3.980000 4.096494 3.444945 2.095519 1.094584 13 H 4.136187 3.415047 2.163316 1.088926 2.091756 14 H 3.469145 2.095763 1.088841 2.162316 3.410617 15 H 2.190322 1.093798 2.100941 3.448207 4.091426 16 C 1.513907 2.541119 3.746631 4.359470 4.095287 17 H 2.171305 3.477163 4.609340 5.012128 4.492455 18 H 2.171133 2.844963 3.890834 4.427868 4.149584 19 H 2.163391 2.819180 4.152229 5.037889 4.988304 20 H 1.091980 2.138113 3.020621 3.483044 3.324413 6 7 8 9 10 6 C 0.000000 7 C 1.514833 0.000000 8 H 2.172024 1.094740 0.000000 9 H 2.164361 1.101511 1.770277 0.000000 10 H 2.170613 1.095552 1.774729 1.767981 0.000000 11 H 1.091678 2.178282 2.472411 2.611775 3.084320 12 H 2.186623 2.777780 3.805581 2.621996 3.066833 13 H 3.479386 4.533925 5.498716 4.774813 4.542480 14 H 4.160192 5.295016 6.008154 5.963494 5.137139 15 H 3.975333 4.894994 5.210248 5.868496 4.725961 16 C 3.058486 3.327541 3.102787 4.422557 3.316888 17 H 3.197825 3.208219 2.640356 4.234963 3.411366 18 H 3.260741 3.184982 3.079607 4.267007 2.822709 19 H 4.059204 4.428290 4.166601 5.523013 4.371967 20 H 2.476620 3.585169 3.600989 4.468595 4.057464 11 12 13 14 15 11 H 0.000000 12 H 2.741814 0.000000 13 H 4.034899 2.365441 0.000000 14 H 4.725681 4.228840 2.400722 0.000000 15 H 4.469410 5.139378 4.248067 2.381827 0.000000 16 C 3.441560 5.026944 5.417301 4.588367 2.752068 17 H 3.355653 5.323399 6.090568 5.533458 3.792710 18 H 3.916422 4.976135 5.412870 4.661256 3.001386 19 H 4.357835 5.979906 6.065927 4.825395 2.614680 20 H 2.301381 4.339633 4.530359 3.956971 2.798727 16 17 18 19 20 16 C 0.000000 17 H 1.094779 0.000000 18 H 1.095717 1.773676 0.000000 19 H 1.101215 1.769715 1.768160 0.000000 20 H 2.178848 2.469755 3.084849 2.616503 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): 2.2997579 2.1098947 1.1896318 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 352.9478971471 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000895 0.002301 0.000990 Rot= 0.999998 0.001916 -0.000608 -0.000249 Ang= 0.23 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) = -311.989099458 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 0.041777486 -0.025101873 -0.016856559 2 6 -0.000356119 0.000102023 -0.000603322 3 6 0.000706245 -0.000308425 0.000489302 4 6 -0.000080214 0.000349509 0.000239150 5 6 0.000129951 -0.000559900 -0.000778581 6 6 -0.041610502 0.025602196 0.017231883 7 6 -0.000173657 0.000049975 0.000083452 8 1 -0.000039917 0.000000263 -0.000036773 9 1 -0.000065389 0.000075623 0.000021675 10 1 -0.000013119 0.000010431 -0.000005324 11 1 -0.000341300 0.000118393 0.000257728 12 1 -0.000147291 -0.000042761 0.000088145 13 1 -0.000045722 0.000117177 0.000003413 14 1 0.000011306 0.000057827 0.000002582 15 1 0.000042107 -0.000145459 -0.000014083 16 6 -0.000067322 0.000011743 0.000007956 17 1 0.000001322 -0.000007020 -0.000004669 18 1 0.000002643 0.000021385 0.000008035 19 1 -0.000014668 -0.000032678 -0.000022800 20 1 0.000284160 -0.000318428 -0.000111209 ------------------------------------------------------------------- Cartesian Forces: Max 0.041777486 RMS 0.009439661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051143074 RMS 0.005727530 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= -3.21D-04 DEPred=-3.04D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.1734D+00 1.0435D+00 Trust test= 1.06D+00 RLast= 3.48D-01 DXMaxT set to 1.04D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00303 0.00363 0.00460 0.01742 Eigenvalues --- 0.01993 0.02107 0.02356 0.02841 0.04709 Eigenvalues --- 0.04907 0.06828 0.06870 0.06994 0.07066 Eigenvalues --- 0.10782 0.12204 0.12403 0.14545 0.15235 Eigenvalues --- 0.15812 0.15911 0.16006 0.16025 0.16056 Eigenvalues --- 0.16250 0.16404 0.16560 0.20820 0.22036 Eigenvalues --- 0.22912 0.27895 0.28354 0.29612 0.31282 Eigenvalues --- 0.31441 0.33410 0.33807 0.34009 0.34102 Eigenvalues --- 0.34160 0.34270 0.34483 0.34557 0.34853 Eigenvalues --- 0.35027 0.35054 0.35127 0.37052 0.49502 Eigenvalues --- 0.55336 0.59515 1.066821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.27731422D-05 EMin= 1.41567685D-03 Quartic linear search produced a step of 0.24879. Iteration 1 RMS(Cart)= 0.02827515 RMS(Int)= 0.00025111 Iteration 2 RMS(Cart)= 0.00040790 RMS(Int)= 0.00006463 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006463 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78249 0.00070 -0.00327 0.00021 -0.00304 2.77945 R2 4.06858 -0.05114 0.00000 0.00000 0.00000 4.06858 R3 2.86087 0.00007 -0.00071 0.00062 -0.00008 2.86079 R4 2.06354 -0.00014 -0.00065 -0.00054 -0.00118 2.06236 R5 2.55012 0.00057 0.00083 0.00207 0.00285 2.55297 R6 2.06698 -0.00007 0.00019 -0.00024 -0.00006 2.06692 R7 2.74939 -0.00127 -0.00225 -0.00013 -0.00246 2.74693 R8 2.05761 0.00002 0.00006 0.00001 0.00007 2.05768 R9 2.55152 -0.00074 0.00098 0.00142 0.00235 2.55387 R10 2.05777 -0.00003 0.00009 -0.00013 -0.00004 2.05773 R11 2.79015 -0.00055 -0.00316 -0.00208 -0.00522 2.78493 R12 2.06846 -0.00011 0.00027 -0.00074 -0.00047 2.06799 R13 2.86262 -0.00009 -0.00095 0.00048 -0.00047 2.86215 R14 2.06297 -0.00017 -0.00045 -0.00058 -0.00103 2.06194 R15 2.06876 0.00005 -0.00005 0.00008 0.00003 2.06879 R16 2.08155 -0.00009 0.00023 -0.00050 -0.00027 2.08129 R17 2.07029 -0.00001 0.00001 -0.00000 0.00001 2.07030 R18 2.06883 0.00001 -0.00004 -0.00004 -0.00008 2.06875 R19 2.07060 -0.00001 0.00001 -0.00008 -0.00008 2.07053 R20 2.08100 -0.00001 0.00018 -0.00025 -0.00007 2.08093 A1 2.03533 -0.00009 0.00258 -0.00087 0.00165 2.03698 A2 1.95693 0.00020 0.00202 0.00097 0.00292 1.95985 A3 1.96277 0.00000 0.00219 -0.00049 0.00164 1.96440 A4 2.18754 -0.00110 -0.00024 0.00244 0.00204 2.18958 A5 2.03186 0.00053 0.00068 -0.00118 -0.00046 2.03141 A6 2.06356 0.00056 -0.00050 -0.00138 -0.00184 2.06172 A7 2.19038 -0.00340 -0.00094 0.00083 -0.00046 2.18991 A8 2.06179 0.00162 -0.00024 -0.00096 -0.00118 2.06061 A9 2.01910 0.00176 -0.00033 0.00046 0.00015 2.01924 A10 2.19493 -0.00446 -0.00051 -0.00028 -0.00112 2.19382 A11 2.02051 0.00208 -0.00031 -0.00082 -0.00108 2.01943 A12 2.05415 0.00235 -0.00056 0.00109 0.00059 2.05474 A13 2.20862 -0.00365 0.00037 -0.00304 -0.00282 2.20580 A14 2.05274 0.00181 -0.00103 0.00144 0.00048 2.05322 A15 2.01986 0.00184 0.00066 0.00163 0.00236 2.02222 A16 2.02159 0.00044 0.00365 0.00113 0.00472 2.02630 A17 1.96530 -0.00010 0.00181 -0.00058 0.00114 1.96644 A18 1.96112 0.00002 0.00191 -0.00018 0.00165 1.96277 A19 1.94894 0.00000 -0.00015 0.00005 -0.00010 1.94884 A20 1.93105 -0.00005 0.00028 0.00003 0.00031 1.93136 A21 1.94608 0.00001 0.00035 -0.00009 0.00026 1.94635 A22 1.87487 0.00001 -0.00013 -0.00012 -0.00024 1.87463 A23 1.88923 -0.00000 -0.00029 -0.00022 -0.00051 1.88871 A24 1.87034 0.00003 -0.00009 0.00035 0.00026 1.87061 A25 1.94904 -0.00000 -0.00010 0.00007 -0.00002 1.94901 A26 1.94779 -0.00003 -0.00009 -0.00030 -0.00039 1.94740 A27 1.93115 0.00006 0.00038 0.00009 0.00047 1.93162 A28 1.88733 0.00001 -0.00013 0.00011 -0.00002 1.88731 A29 1.87432 -0.00002 -0.00002 -0.00004 -0.00006 1.87426 A30 1.87078 -0.00002 -0.00005 0.00009 0.00004 1.87082 D1 2.50807 -0.00006 0.00388 -0.00910 -0.00524 2.50282 D2 -0.61031 0.00030 0.00820 -0.00266 0.00554 -0.60476 D3 -1.47687 0.00006 0.01159 -0.00969 0.00190 -1.47497 D4 1.68794 0.00042 0.01591 -0.00325 0.01269 1.70063 D5 3.11105 0.00013 0.00201 0.00304 0.00507 3.11612 D6 -1.05731 0.00011 0.00171 0.00302 0.00474 -1.05257 D7 1.02423 0.00011 0.00184 0.00299 0.00484 1.02907 D8 0.81550 -0.00009 -0.00564 0.00297 -0.00269 0.81281 D9 2.93032 -0.00010 -0.00595 0.00294 -0.00301 2.92731 D10 -1.27133 -0.00010 -0.00581 0.00291 -0.00291 -1.27424 D11 -0.23855 0.00059 -0.01465 0.00332 -0.01131 -0.24986 D12 3.07604 0.00059 -0.00180 0.00091 -0.00088 3.07516 D13 2.87944 0.00023 -0.01904 -0.00322 -0.02225 2.85719 D14 -0.08915 0.00022 -0.00619 -0.00563 -0.01182 -0.10097 D15 -0.06222 0.00041 0.00898 0.00404 0.01302 -0.04920 D16 -3.02242 0.00026 0.01936 0.00393 0.02329 -2.99914 D17 2.91011 0.00042 -0.00359 0.00627 0.00270 2.91281 D18 -0.05009 0.00027 0.00679 0.00617 0.01296 -0.03713 D19 0.20961 0.00004 0.01636 0.00424 0.02059 0.23020 D20 -2.86152 0.00007 0.01638 0.00369 0.02007 -2.84145 D21 -3.11651 0.00016 0.00582 0.00417 0.00998 -3.10652 D22 0.09555 0.00018 0.00584 0.00362 0.00946 0.10501 D23 -2.30529 0.00014 -0.03103 -0.01181 -0.04282 -2.34811 D24 1.68707 -0.00021 -0.03901 -0.01207 -0.05109 1.63598 D25 0.76699 0.00012 -0.03111 -0.01127 -0.04237 0.72463 D26 -1.52383 -0.00023 -0.03910 -0.01153 -0.05064 -1.57446 D27 -3.11985 -0.00015 -0.00198 0.00219 0.00020 -3.11965 D28 -1.03246 -0.00016 -0.00205 0.00210 0.00003 -1.03243 D29 1.04735 -0.00015 -0.00175 0.00250 0.00074 1.04809 D30 -0.82706 0.00015 0.00594 0.00225 0.00821 -0.81885 D31 1.26033 0.00014 0.00587 0.00216 0.00804 1.26837 D32 -2.94305 0.00015 0.00617 0.00257 0.00875 -2.93429 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.089731 0.001800 NO RMS Displacement 0.028290 0.001200 NO Predicted change in Energy=-2.944679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253681 0.112433 0.083878 2 6 0 -0.031413 0.486086 1.488976 3 6 0 1.166007 0.507455 2.114163 4 6 0 2.388022 -0.103154 1.617353 5 6 0 2.502041 -0.829677 0.483520 6 6 0 1.506287 -0.922809 -0.598908 7 6 0 1.219341 -2.314809 -1.122318 8 1 0 0.488096 -2.297461 -1.936852 9 1 0 2.137801 -2.779682 -1.513902 10 1 0 0.836469 -2.970169 -0.332282 11 1 0 1.688272 -0.205346 -1.400593 12 1 0 3.387866 -1.462670 0.373068 13 1 0 3.227956 -0.110334 2.310296 14 1 0 1.200837 0.864582 3.142219 15 1 0 -0.922232 0.735955 2.072359 16 6 0 -1.522406 -0.653978 -0.223905 17 1 0 -1.616895 -0.866454 -1.293656 18 1 0 -1.559521 -1.605861 0.317434 19 1 0 -2.409263 -0.074221 0.076028 20 1 0 -0.095082 0.950210 -0.597321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470822 0.000000 3 C 2.508707 1.350974 0.000000 4 C 3.062126 2.493461 1.453610 0.000000 5 C 2.939607 3.026642 2.496379 1.351449 0.000000 6 C 2.153000 2.951061 3.085806 2.522122 1.473719 7 C 3.084835 4.028431 4.294512 3.709856 2.535676 8 H 3.231280 4.444582 4.973715 4.588799 3.473984 9 H 4.078777 4.938422 4.991244 4.126884 2.815118 10 H 3.296066 4.001987 4.264688 3.798443 2.832203 11 H 2.464917 3.432929 3.624135 3.099693 2.145202 12 H 3.978121 4.090767 3.442305 2.096716 1.094334 13 H 4.138642 3.413762 2.161426 1.088904 2.093207 14 H 3.469120 2.096404 1.088876 2.161281 3.410619 15 H 2.188560 1.093768 2.101119 3.445129 4.086717 16 C 1.513863 2.541017 3.747406 4.357188 4.089926 17 H 2.171215 3.476515 4.609274 5.009587 4.486128 18 H 2.170784 2.843214 3.888810 4.419390 4.138397 19 H 2.163663 2.822151 4.156309 5.038895 4.985747 20 H 1.091355 2.138246 3.022999 3.490009 3.328853 6 7 8 9 10 6 C 0.000000 7 C 1.514583 0.000000 8 H 2.171745 1.094754 0.000000 9 H 2.164256 1.101369 1.770015 0.000000 10 H 2.170583 1.095557 1.774413 1.768043 0.000000 11 H 1.091133 2.178799 2.470818 2.615746 3.084007 12 H 2.185527 2.768541 3.800168 2.618748 3.046260 13 H 3.476741 4.547206 5.507143 4.789400 4.569583 14 H 4.157414 5.319318 6.025236 5.986487 5.187508 15 H 3.973017 4.909120 5.221533 5.880882 4.755069 16 C 3.063638 3.329067 3.110842 4.424910 3.307684 17 H 3.200018 3.189251 2.625350 4.219798 3.371772 18 H 3.271914 3.208982 3.122954 4.289736 2.832707 19 H 4.062902 4.429790 4.170032 5.524780 4.368983 20 H 2.464262 3.558606 3.561152 4.442745 4.038242 11 12 13 14 15 11 H 0.000000 12 H 2.759594 0.000000 13 H 4.018750 2.367961 0.000000 14 H 4.692491 4.226984 2.398284 0.000000 15 H 4.445466 5.128205 4.242273 2.380875 0.000000 16 C 3.448814 5.012099 5.411438 4.588340 2.750446 17 H 3.372332 5.308585 6.085456 5.532909 3.792141 18 H 3.932075 4.949771 5.397039 4.658548 2.994997 19 H 4.357453 5.968479 6.063951 4.828633 2.617821 20 H 2.271763 4.346789 4.541098 3.958648 2.803082 16 17 18 19 20 16 C 0.000000 17 H 1.094734 0.000000 18 H 1.095677 1.773591 0.000000 19 H 1.101178 1.769609 1.768124 0.000000 20 H 2.179475 2.470033 3.084616 2.618834 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): 2.3010557 2.1090208 1.1869896 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 352.9494631742 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000730 0.000323 0.000017 Rot= 1.000000 0.000475 -0.000163 -0.000064 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) = -311.989133775 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.041180010 -0.024380504 -0.016252148 2 6 -0.000023689 -0.000006918 -0.000199205 3 6 0.000126384 -0.000063804 0.000042491 4 6 0.000032658 0.000085820 0.000049253 5 6 0.000054738 -0.000263954 -0.000150573 6 6 -0.041187973 0.024557013 0.016392468 7 6 -0.000006940 0.000019234 -0.000001421 8 1 -0.000009980 -0.000004494 -0.000006918 9 1 -0.000020116 0.000005148 -0.000003406 10 1 0.000003733 0.000006564 -0.000000773 11 1 -0.000067598 0.000037627 0.000068060 12 1 -0.000006860 0.000017542 0.000027062 13 1 0.000005570 0.000034344 -0.000007605 14 1 0.000008143 -0.000027754 0.000000462 15 1 0.000030039 -0.000016009 0.000012781 16 6 -0.000086458 0.000064940 0.000075154 17 1 -0.000006388 0.000005143 -0.000008689 18 1 -0.000006813 -0.000000915 0.000000071 19 1 -0.000018635 -0.000014753 -0.000017147 20 1 0.000000176 -0.000054271 -0.000019917 ------------------------------------------------------------------- Cartesian Forces: Max 0.041187973 RMS 0.009240085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049382231 RMS 0.005523365 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= -3.43D-05 DEPred=-2.94D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.7549D+00 3.3032D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 Eigenvalues --- 0.00126 0.00323 0.00361 0.00460 0.01737 Eigenvalues --- 0.01995 0.02104 0.02357 0.02853 0.04693 Eigenvalues --- 0.04919 0.06829 0.06872 0.06994 0.07063 Eigenvalues --- 0.10788 0.12191 0.12448 0.14512 0.15233 Eigenvalues --- 0.15773 0.15910 0.15995 0.16018 0.16054 Eigenvalues --- 0.16248 0.16402 0.16556 0.20763 0.22048 Eigenvalues --- 0.22869 0.27905 0.28411 0.29634 0.31182 Eigenvalues --- 0.31379 0.33394 0.33805 0.34010 0.34102 Eigenvalues --- 0.34160 0.34267 0.34483 0.34543 0.34853 Eigenvalues --- 0.35027 0.35052 0.35133 0.37056 0.48153 Eigenvalues --- 0.54644 0.59455 1.007451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.61319924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65899 -0.65899 Iteration 1 RMS(Cart)= 0.03143452 RMS(Int)= 0.00024735 Iteration 2 RMS(Cart)= 0.00046296 RMS(Int)= 0.00003632 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003632 Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77945 0.00059 -0.00200 0.00140 -0.00058 2.77887 R2 4.06858 -0.04938 0.00000 0.00000 -0.00000 4.06858 R3 2.86079 0.00006 -0.00005 0.00055 0.00049 2.86128 R4 2.06236 -0.00003 -0.00078 0.00026 -0.00052 2.06184 R5 2.55297 -0.00026 0.00188 -0.00087 0.00098 2.55395 R6 2.06692 -0.00002 -0.00004 0.00014 0.00011 2.06703 R7 2.74693 -0.00126 -0.00162 0.00041 -0.00126 2.74566 R8 2.05768 -0.00001 0.00004 -0.00007 -0.00003 2.05765 R9 2.55387 -0.00097 0.00155 -0.00092 0.00060 2.55446 R10 2.05773 -0.00000 -0.00003 0.00003 0.00000 2.05773 R11 2.78493 -0.00001 -0.00344 0.00085 -0.00257 2.78235 R12 2.06799 -0.00002 -0.00031 0.00006 -0.00026 2.06774 R13 2.86215 -0.00001 -0.00031 0.00033 0.00001 2.86216 R14 2.06194 -0.00004 -0.00068 0.00042 -0.00026 2.06168 R15 2.06879 0.00001 0.00002 -0.00005 -0.00004 2.06875 R16 2.08129 -0.00002 -0.00018 0.00002 -0.00016 2.08113 R17 2.07030 -0.00001 0.00001 0.00001 0.00002 2.07032 R18 2.06875 0.00001 -0.00006 0.00001 -0.00004 2.06870 R19 2.07053 0.00000 -0.00005 0.00001 -0.00004 2.07049 R20 2.08093 0.00000 -0.00005 0.00000 -0.00005 2.08088 A1 2.03698 -0.00019 0.00109 -0.00263 -0.00155 2.03544 A2 1.95985 0.00012 0.00192 -0.00056 0.00136 1.96120 A3 1.96440 -0.00000 0.00108 -0.00139 -0.00032 1.96409 A4 2.18958 -0.00141 0.00134 0.00208 0.00332 2.19291 A5 2.03141 0.00072 -0.00030 -0.00119 -0.00147 2.02994 A6 2.06172 0.00068 -0.00121 -0.00090 -0.00209 2.05963 A7 2.18991 -0.00346 -0.00031 0.00096 0.00048 2.19039 A8 2.06061 0.00169 -0.00078 -0.00045 -0.00116 2.05944 A9 2.01924 0.00174 0.00010 -0.00029 -0.00012 2.01912 A10 2.19382 -0.00419 -0.00074 -0.00023 -0.00114 2.19268 A11 2.01943 0.00206 -0.00071 0.00056 -0.00008 2.01935 A12 2.05474 0.00210 0.00039 0.00040 0.00086 2.05560 A13 2.20580 -0.00288 -0.00186 -0.00021 -0.00216 2.20365 A14 2.05322 0.00141 0.00032 0.00059 0.00094 2.05416 A15 2.02222 0.00146 0.00156 -0.00006 0.00153 2.02375 A16 2.02630 0.00009 0.00311 -0.00109 0.00201 2.02831 A17 1.96644 -0.00003 0.00075 -0.00180 -0.00106 1.96538 A18 1.96277 0.00000 0.00109 -0.00107 0.00001 1.96278 A19 1.94884 0.00001 -0.00006 0.00034 0.00028 1.94912 A20 1.93136 0.00001 0.00020 -0.00022 -0.00002 1.93134 A21 1.94635 -0.00001 0.00017 0.00011 0.00029 1.94664 A22 1.87463 -0.00001 -0.00016 -0.00001 -0.00017 1.87445 A23 1.88871 -0.00000 -0.00034 -0.00010 -0.00044 1.88827 A24 1.87061 0.00000 0.00017 -0.00013 0.00004 1.87065 A25 1.94901 -0.00001 -0.00002 0.00010 0.00009 1.94910 A26 1.94740 0.00000 -0.00026 0.00026 -0.00000 1.94740 A27 1.93162 0.00004 0.00031 -0.00041 -0.00010 1.93152 A28 1.88731 -0.00000 -0.00002 0.00013 0.00012 1.88742 A29 1.87426 -0.00002 -0.00004 -0.00007 -0.00011 1.87416 A30 1.87082 -0.00002 0.00003 -0.00003 -0.00000 1.87082 D1 2.50282 -0.00002 -0.00345 -0.01710 -0.02056 2.48226 D2 -0.60476 0.00021 0.00365 -0.01671 -0.01305 -0.61782 D3 -1.47497 -0.00009 0.00125 -0.02242 -0.02117 -1.49614 D4 1.70063 0.00014 0.00836 -0.02203 -0.01366 1.68696 D5 3.11612 -0.00001 0.00334 -0.00344 -0.00010 3.11601 D6 -1.05257 -0.00001 0.00312 -0.00302 0.00011 -1.05246 D7 1.02907 -0.00000 0.00319 -0.00315 0.00004 1.02911 D8 0.81281 0.00001 -0.00177 0.00151 -0.00026 0.81255 D9 2.92731 0.00001 -0.00199 0.00194 -0.00005 2.92726 D10 -1.27424 0.00001 -0.00192 0.00181 -0.00011 -1.27435 D11 -0.24986 0.00036 -0.00745 0.00547 -0.00197 -0.25183 D12 3.07516 0.00040 -0.00058 0.00401 0.00344 3.07860 D13 2.85719 0.00013 -0.01466 0.00507 -0.00958 2.84761 D14 -0.10097 0.00017 -0.00779 0.00361 -0.00417 -0.10514 D15 -0.04920 0.00022 0.00858 0.00853 0.01712 -0.03208 D16 -2.99914 0.00013 0.01535 0.00391 0.01925 -2.97988 D17 2.91281 0.00019 0.00178 0.00994 0.01172 2.92453 D18 -0.03713 0.00010 0.00854 0.00532 0.01385 -0.02327 D19 0.23020 -0.00012 0.01357 -0.00306 0.01051 0.24071 D20 -2.84145 -0.00006 0.01322 -0.00877 0.00446 -2.83699 D21 -3.10652 -0.00005 0.00658 0.00167 0.00824 -3.09829 D22 0.10501 0.00001 0.00623 -0.00404 0.00219 0.10720 D23 -2.34811 0.00002 -0.02822 -0.00896 -0.03717 -2.38529 D24 1.63598 -0.00004 -0.03367 -0.00443 -0.03809 1.59789 D25 0.72463 -0.00003 -0.02792 -0.00331 -0.03123 0.69339 D26 -1.57446 -0.00010 -0.03337 0.00122 -0.03215 -1.60662 D27 -3.11965 -0.00003 0.00013 0.00223 0.00236 -3.11729 D28 -1.03243 -0.00003 0.00002 0.00229 0.00231 -1.03012 D29 1.04809 -0.00003 0.00049 0.00205 0.00253 1.05063 D30 -0.81885 0.00002 0.00541 -0.00263 0.00278 -0.81607 D31 1.26837 0.00002 0.00530 -0.00257 0.00273 1.27110 D32 -2.93429 0.00002 0.00577 -0.00282 0.00295 -2.93134 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.083231 0.001800 NO RMS Displacement 0.031433 0.001200 NO Predicted change in Energy=-8.479848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255715 0.107553 0.080930 2 6 0 -0.026873 0.507130 1.477490 3 6 0 1.169842 0.526239 2.105217 4 6 0 2.384066 -0.112045 1.626369 5 6 0 2.493758 -0.850598 0.499528 6 6 0 1.510793 -0.921445 -0.594363 7 6 0 1.224575 -2.301756 -1.148264 8 1 0 0.504151 -2.265607 -1.971747 9 1 0 2.145947 -2.763198 -1.536816 10 1 0 0.828337 -2.970614 -0.376326 11 1 0 1.703646 -0.188999 -1.379604 12 1 0 3.365028 -1.505539 0.403551 13 1 0 3.216021 -0.131173 2.328651 14 1 0 1.205322 0.901819 3.126638 15 1 0 -0.915241 0.774218 2.057072 16 6 0 -1.522751 -0.671263 -0.203033 17 1 0 -1.624294 -0.903864 -1.267917 18 1 0 -1.550632 -1.613125 0.356059 19 1 0 -2.410384 -0.090713 0.092958 20 1 0 -0.107092 0.933078 -0.616834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470514 0.000000 3 C 2.511026 1.351492 0.000000 4 C 3.066766 2.493626 1.452943 0.000000 5 C 2.941578 3.025461 2.495330 1.351764 0.000000 6 C 2.153000 2.949206 3.082169 2.519799 1.472357 7 C 3.083333 4.043581 4.311112 3.719925 2.536119 8 H 3.228431 4.457274 4.985899 4.595471 3.473901 9 H 4.077535 4.949973 5.003757 4.134133 2.815264 10 H 3.295355 4.032707 4.301472 3.821322 2.834646 11 H 2.461747 3.412078 3.597289 3.082981 2.143158 12 H 3.976925 4.087685 3.441312 2.097474 1.094198 13 H 4.142727 3.412955 2.160778 1.088905 2.094022 14 H 3.470134 2.096133 1.088862 2.160593 3.410680 15 H 2.187363 1.093824 2.100329 3.443312 4.085003 16 C 1.514123 2.539768 3.743272 4.350019 4.081434 17 H 2.171488 3.475618 4.607648 5.007078 4.481635 18 H 2.170999 2.841643 3.877810 4.398725 4.118146 19 H 2.163805 2.820544 4.153051 5.033742 4.979290 20 H 1.091080 2.138705 3.034079 3.511426 3.345473 6 7 8 9 10 6 C 0.000000 7 C 1.514590 0.000000 8 H 2.171932 1.094734 0.000000 9 H 2.164184 1.101284 1.769818 0.000000 10 H 2.170801 1.095566 1.774119 1.768008 0.000000 11 H 1.090996 2.178707 2.470166 2.616648 3.083847 12 H 2.185219 2.761092 3.795308 2.613980 3.031411 13 H 3.475102 4.556997 5.513934 4.797338 4.591335 14 H 4.154931 5.342101 6.042993 6.005408 5.235323 15 H 3.973792 4.930984 5.242766 5.899171 4.794294 16 C 3.068896 3.331632 3.127077 4.428828 3.293123 17 H 3.206674 3.175606 2.622975 4.212380 3.328932 18 H 3.279337 3.230940 3.172782 4.309331 2.835253 19 H 4.066713 4.431960 4.181828 5.527973 4.359285 20 H 2.461161 3.538348 3.527179 4.425495 4.021403 11 12 13 14 15 11 H 0.000000 12 H 2.770038 0.000000 13 H 4.005219 2.370041 0.000000 14 H 4.663092 4.227872 2.397241 0.000000 15 H 4.426861 5.123683 4.238020 2.378453 0.000000 16 C 3.467929 4.995432 5.399730 4.582977 2.750738 17 H 3.405684 5.296145 6.079556 5.529858 3.791342 18 H 3.953604 4.917066 5.367335 4.647186 2.999429 19 H 4.370737 5.954291 6.054452 4.823034 2.615588 20 H 2.262664 4.363904 4.566354 3.966987 2.797877 16 17 18 19 20 16 C 0.000000 17 H 1.094711 0.000000 18 H 1.095658 1.773634 0.000000 19 H 1.101154 1.769501 1.768087 0.000000 20 H 2.179273 2.469852 3.084393 2.618608 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): 2.2994425 2.1097747 1.1851337 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 352.9174771995 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= 1.20D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000795 0.000271 -0.000424 Rot= 1.000000 0.000276 0.000013 0.000111 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) = -311.989143503 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.040887224 -0.024042709 -0.015895233 2 6 0.000083654 -0.000017262 0.000042516 3 6 -0.000069456 0.000064263 -0.000022392 4 6 0.000068823 -0.000060960 -0.000050713 5 6 0.000149492 -0.000130148 0.000005903 6 6 -0.040969669 0.023991796 0.015861680 7 6 -0.000063995 0.000036701 0.000025922 8 1 -0.000016126 0.000010045 -0.000004562 9 1 0.000002067 0.000004974 -0.000006916 10 1 0.000006376 0.000000501 0.000005843 11 1 -0.000036307 0.000047163 0.000025001 12 1 0.000027203 0.000022241 0.000007564 13 1 -0.000002493 0.000009927 -0.000006141 14 1 -0.000014070 -0.000025158 0.000018666 15 1 0.000000849 0.000014499 0.000005389 16 6 -0.000029785 0.000050849 0.000045336 17 1 0.000008886 -0.000001209 -0.000016870 18 1 0.000005513 0.000007719 0.000003372 19 1 -0.000029502 0.000001433 0.000000226 20 1 -0.000008682 0.000015336 -0.000044592 ------------------------------------------------------------------- Cartesian Forces: Max 0.040969669 RMS 0.009136265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048832044 RMS 0.005460438 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= -9.73D-06 DEPred=-8.48D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 1.7549D+00 2.5950D-01 Trust test= 1.15D+00 RLast= 8.65D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00125 0.00322 0.00363 0.00461 0.01720 Eigenvalues --- 0.01997 0.02107 0.02342 0.02862 0.04618 Eigenvalues --- 0.04789 0.06824 0.06872 0.06994 0.07061 Eigenvalues --- 0.10775 0.12186 0.12444 0.14438 0.15223 Eigenvalues --- 0.15699 0.15913 0.15988 0.16014 0.16053 Eigenvalues --- 0.16250 0.16403 0.16533 0.20671 0.22072 Eigenvalues --- 0.22844 0.27978 0.28395 0.29667 0.30990 Eigenvalues --- 0.31406 0.33412 0.33859 0.34014 0.34101 Eigenvalues --- 0.34158 0.34262 0.34479 0.34514 0.34873 Eigenvalues --- 0.35018 0.35052 0.35142 0.37197 0.44383 Eigenvalues --- 0.54474 0.59362 0.899211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.03214965D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75248 -0.92271 0.17023 Iteration 1 RMS(Cart)= 0.02019892 RMS(Int)= 0.00010187 Iteration 2 RMS(Cart)= 0.00018695 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001599 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77887 0.00061 0.00008 0.00048 0.00057 2.77943 R2 4.06858 -0.04883 -0.00000 0.00000 -0.00000 4.06858 R3 2.86128 0.00000 0.00038 -0.00019 0.00019 2.86147 R4 2.06184 0.00004 -0.00019 0.00015 -0.00004 2.06180 R5 2.55395 -0.00049 0.00025 0.00016 0.00039 2.55435 R6 2.06703 0.00001 0.00009 0.00009 0.00018 2.06720 R7 2.74566 -0.00108 -0.00053 0.00056 0.00001 2.74567 R8 2.05765 0.00001 -0.00003 0.00006 0.00003 2.05768 R9 2.55446 -0.00092 0.00005 0.00013 0.00016 2.55463 R10 2.05773 -0.00001 0.00001 -0.00004 -0.00003 2.05770 R11 2.78235 0.00020 -0.00105 -0.00009 -0.00113 2.78122 R12 2.06774 0.00001 -0.00011 -0.00008 -0.00019 2.06755 R13 2.86216 -0.00004 0.00009 -0.00025 -0.00016 2.86200 R14 2.06168 0.00001 -0.00002 -0.00002 -0.00003 2.06165 R15 2.06875 0.00001 -0.00003 0.00004 0.00001 2.06876 R16 2.08113 0.00000 -0.00008 0.00000 -0.00007 2.08105 R17 2.07032 0.00000 0.00001 0.00000 0.00001 2.07033 R18 2.06870 0.00002 -0.00002 0.00007 0.00005 2.06876 R19 2.07049 -0.00000 -0.00001 -0.00005 -0.00006 2.07043 R20 2.08088 0.00002 -0.00002 0.00009 0.00007 2.08095 A1 2.03544 -0.00010 -0.00144 -0.00001 -0.00146 2.03398 A2 1.96120 0.00007 0.00052 0.00075 0.00128 1.96248 A3 1.96409 -0.00001 -0.00052 0.00012 -0.00040 1.96369 A4 2.19291 -0.00164 0.00215 0.00049 0.00260 2.19551 A5 2.02994 0.00082 -0.00103 -0.00022 -0.00123 2.02871 A6 2.05963 0.00081 -0.00126 -0.00029 -0.00152 2.05810 A7 2.19039 -0.00353 0.00044 0.00045 0.00082 2.19121 A8 2.05944 0.00170 -0.00067 -0.00050 -0.00113 2.05831 A9 2.01912 0.00178 -0.00012 0.00001 -0.00008 2.01905 A10 2.19268 -0.00400 -0.00066 0.00029 -0.00044 2.19224 A11 2.01935 0.00198 0.00012 -0.00035 -0.00019 2.01916 A12 2.05560 0.00199 0.00054 0.00029 0.00088 2.05648 A13 2.20365 -0.00269 -0.00114 -0.00165 -0.00284 2.20080 A14 2.05416 0.00132 0.00063 0.00060 0.00125 2.05541 A15 2.02375 0.00136 0.00075 0.00104 0.00180 2.02556 A16 2.02831 0.00014 0.00071 0.00110 0.00181 2.03012 A17 1.96538 -0.00005 -0.00099 0.00006 -0.00093 1.96445 A18 1.96278 -0.00000 -0.00027 0.00050 0.00023 1.96301 A19 1.94912 -0.00001 0.00022 -0.00031 -0.00009 1.94903 A20 1.93134 -0.00000 -0.00007 0.00016 0.00009 1.93144 A21 1.94664 -0.00000 0.00017 -0.00013 0.00005 1.94668 A22 1.87445 0.00001 -0.00009 0.00003 -0.00006 1.87440 A23 1.88827 0.00001 -0.00025 0.00011 -0.00014 1.88813 A24 1.87065 0.00000 -0.00001 0.00016 0.00015 1.87079 A25 1.94910 -0.00002 0.00007 -0.00012 -0.00005 1.94905 A26 1.94740 -0.00001 0.00007 -0.00025 -0.00018 1.94722 A27 1.93152 0.00003 -0.00015 0.00015 -0.00001 1.93152 A28 1.88742 0.00001 0.00009 0.00010 0.00019 1.88761 A29 1.87416 -0.00000 -0.00007 0.00012 0.00005 1.87420 A30 1.87082 -0.00001 -0.00001 0.00002 0.00001 1.87083 D1 2.48226 -0.00004 -0.01458 -0.00160 -0.01618 2.46609 D2 -0.61782 0.00015 -0.01077 -0.00111 -0.01188 -0.62969 D3 -1.49614 -0.00009 -0.01625 -0.00065 -0.01691 -1.51305 D4 1.68696 0.00010 -0.01244 -0.00017 -0.01261 1.67436 D5 3.11601 0.00000 -0.00094 0.00314 0.00220 3.11821 D6 -1.05246 -0.00001 -0.00073 0.00301 0.00229 -1.05018 D7 1.02911 -0.00000 -0.00079 0.00297 0.00218 1.03129 D8 0.81255 0.00001 0.00026 0.00190 0.00217 0.81472 D9 2.92726 0.00000 0.00048 0.00177 0.00225 2.92951 D10 -1.27435 0.00001 0.00041 0.00173 0.00214 -1.27220 D11 -0.25183 0.00029 0.00044 0.00056 0.00100 -0.25083 D12 3.07860 0.00034 0.00274 0.00083 0.00357 3.08218 D13 2.84761 0.00009 -0.00342 0.00007 -0.00335 2.84426 D14 -0.10514 0.00015 -0.00113 0.00034 -0.00078 -0.10592 D15 -0.03208 0.00016 0.01067 0.00122 0.01189 -0.02018 D16 -2.97988 0.00010 0.01052 -0.00022 0.01030 -2.96958 D17 2.92453 0.00012 0.00836 0.00090 0.00927 2.93380 D18 -0.02327 0.00006 0.00822 -0.00054 0.00767 -0.01560 D19 0.24071 -0.00016 0.00440 -0.00136 0.00304 0.24375 D20 -2.83699 -0.00006 -0.00006 -0.00115 -0.00121 -2.83821 D21 -3.09829 -0.00012 0.00450 0.00005 0.00455 -3.09374 D22 0.10720 -0.00002 0.00004 0.00026 0.00030 0.10750 D23 -2.38529 0.00010 -0.02068 0.00145 -0.01923 -2.40452 D24 1.59789 0.00001 -0.01997 -0.00046 -0.02043 1.57746 D25 0.69339 -0.00001 -0.01629 0.00123 -0.01506 0.67833 D26 -1.60662 -0.00009 -0.01557 -0.00068 -0.01625 -1.62287 D27 -3.11729 -0.00004 0.00174 -0.00239 -0.00065 -3.11793 D28 -1.03012 -0.00004 0.00173 -0.00244 -0.00071 -1.03083 D29 1.05063 -0.00004 0.00178 -0.00221 -0.00043 1.05019 D30 -0.81607 0.00002 0.00069 -0.00068 0.00001 -0.81606 D31 1.27110 0.00002 0.00068 -0.00074 -0.00006 1.27104 D32 -2.93134 0.00002 0.00073 -0.00051 0.00022 -2.93112 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.050969 0.001800 NO RMS Displacement 0.020200 0.001200 NO Predicted change in Energy=-3.436206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257019 0.104111 0.077625 2 6 0 -0.023632 0.520468 1.468836 3 6 0 1.171901 0.536225 2.099352 4 6 0 2.381529 -0.119820 1.633028 5 6 0 2.490296 -0.863805 0.509571 6 6 0 1.514929 -0.919775 -0.591153 7 6 0 1.226640 -2.291928 -1.163704 8 1 0 0.511271 -2.242668 -1.990912 9 1 0 2.148400 -2.752253 -1.552549 10 1 0 0.822994 -2.968642 -0.402516 11 1 0 1.715335 -0.178317 -1.365950 12 1 0 3.353479 -1.530251 0.421154 13 1 0 3.207624 -0.145945 2.341947 14 1 0 1.206985 0.922951 3.116636 15 1 0 -0.910255 0.801101 2.044855 16 6 0 -1.522553 -0.683180 -0.189721 17 1 0 -1.628057 -0.930836 -1.250848 18 1 0 -1.544286 -1.617202 0.382579 19 1 0 -2.410978 -0.101785 0.102348 20 1 0 -0.116100 0.921649 -0.631020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470813 0.000000 3 C 2.513149 1.351701 0.000000 4 C 3.071052 2.494339 1.452948 0.000000 5 C 2.944687 3.025927 2.495127 1.351850 0.000000 6 C 2.153000 2.947037 3.078381 2.517520 1.471757 7 C 3.079471 4.050063 4.318447 3.724718 2.536969 8 H 3.221255 4.459921 4.988882 4.597531 3.474222 9 H 4.074595 4.955521 5.010392 4.139076 2.816996 10 H 3.292230 4.048780 4.320322 3.832526 2.835866 11 H 2.460458 3.398281 3.579695 3.072638 2.141971 12 H 3.978045 4.087537 3.441796 2.098246 1.094098 13 H 4.146497 3.412835 2.160643 1.088890 2.094632 14 H 3.471224 2.095628 1.088877 2.160560 3.411184 15 H 2.186894 1.093917 2.099643 3.442897 4.085677 16 C 1.514224 2.538965 3.739904 4.345301 4.077326 17 H 2.171565 3.475218 4.606069 5.005124 4.479330 18 H 2.170938 2.839362 3.868104 4.383811 4.106286 19 H 2.163918 2.820268 4.151157 5.031047 4.976845 20 H 1.091057 2.139835 3.043424 3.528275 3.358883 6 7 8 9 10 6 C 0.000000 7 C 1.514506 0.000000 8 H 2.171796 1.094739 0.000000 9 H 2.164149 1.101246 1.769755 0.000000 10 H 2.170763 1.095572 1.774038 1.768079 0.000000 11 H 1.090978 2.178779 2.470201 2.616775 3.083893 12 H 2.185797 2.759596 3.795227 2.615532 3.025022 13 H 3.473774 4.562798 5.517267 4.804362 4.602842 14 H 4.151888 5.353237 6.049150 6.016201 5.260835 15 H 3.973849 4.942468 5.250969 5.909569 4.817130 16 C 3.073015 3.330882 3.132528 4.428799 3.281799 17 H 3.211492 3.163773 2.616357 4.203595 3.298480 18 H 3.285325 3.244114 3.201559 4.320763 2.836684 19 H 4.069742 4.430787 4.183856 5.527349 4.351130 20 H 2.460221 3.523319 3.500829 4.413018 4.008550 11 12 13 14 15 11 H 0.000000 12 H 2.775785 0.000000 13 H 3.997058 2.372134 0.000000 14 H 4.643791 4.229806 2.396923 0.000000 15 H 4.414360 5.123576 4.235810 2.376187 0.000000 16 C 3.481712 4.986620 5.391895 4.578431 2.751604 17 H 3.428965 5.288722 6.075198 5.527106 3.791635 18 H 3.968989 4.898688 5.346435 4.636479 3.002224 19 H 4.380435 5.947362 6.048672 4.819302 2.615475 20 H 2.259247 4.376855 4.585349 3.974353 2.793836 16 17 18 19 20 16 C 0.000000 17 H 1.094740 0.000000 18 H 1.095626 1.773753 0.000000 19 H 1.101192 1.769584 1.768099 0.000000 20 H 2.179067 2.470202 3.084293 2.617577 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): 2.2993218 2.1098896 1.1845450 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 352.9030278603 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000997 -0.000093 -0.000417 Rot= 1.000000 0.000098 0.000070 0.000098 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) = -311.989147348 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.041074660 -0.023739666 -0.015496731 2 6 0.000063683 0.000021673 0.000072252 3 6 -0.000115168 0.000005474 -0.000079334 4 6 0.000070144 -0.000033114 -0.000098776 5 6 -0.000009739 0.000053330 0.000229681 6 6 -0.041138739 0.023667642 0.015376384 7 6 0.000030075 0.000024768 0.000003118 8 1 -0.000001373 0.000001361 0.000000134 9 1 0.000006904 -0.000021903 -0.000010693 10 1 0.000006210 -0.000004149 0.000000464 11 1 -0.000002844 0.000017861 -0.000009091 12 1 0.000003543 -0.000000488 -0.000010471 13 1 0.000000736 -0.000020110 0.000003305 14 1 0.000007089 -0.000012901 0.000006738 15 1 0.000002896 0.000021609 -0.000006773 16 6 0.000031225 -0.000011924 0.000001523 17 1 -0.000002984 0.000003195 0.000004870 18 1 -0.000002172 -0.000008175 -0.000002043 19 1 0.000002356 0.000005987 -0.000002508 20 1 -0.000026503 0.000029529 0.000017952 ------------------------------------------------------------------- Cartesian Forces: Max 0.041138739 RMS 0.009110381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048656975 RMS 0.005439560 Search for a local minimum. Step number 5 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 5 DE= -3.85D-06 DEPred=-3.44D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 1.7549D+00 1.5420D-01 Trust test= 1.12D+00 RLast= 5.14D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00091 0.00304 0.00353 0.00461 0.01701 Eigenvalues --- 0.02000 0.02124 0.02370 0.02859 0.04689 Eigenvalues --- 0.04832 0.06824 0.06873 0.06995 0.07060 Eigenvalues --- 0.10773 0.12197 0.12439 0.14508 0.15220 Eigenvalues --- 0.15780 0.15913 0.15985 0.16009 0.16050 Eigenvalues --- 0.16241 0.16403 0.16527 0.20715 0.22082 Eigenvalues --- 0.22876 0.28026 0.28432 0.29635 0.31179 Eigenvalues --- 0.31357 0.33416 0.33839 0.34015 0.34101 Eigenvalues --- 0.34165 0.34272 0.34475 0.34516 0.34877 Eigenvalues --- 0.35016 0.35059 0.35145 0.37034 0.46778 Eigenvalues --- 0.56598 0.59263 0.862271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.68753034D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20047 0.33470 -0.73229 0.19711 Iteration 1 RMS(Cart)= 0.01522737 RMS(Int)= 0.00005831 Iteration 2 RMS(Cart)= 0.00010918 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001776 Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77943 0.00034 0.00040 0.00014 0.00054 2.77998 R2 4.06858 -0.04866 -0.00000 0.00000 0.00000 4.06858 R3 2.86147 -0.00002 0.00032 -0.00014 0.00018 2.86165 R4 2.06180 0.00001 -0.00005 0.00004 -0.00001 2.06178 R5 2.55435 -0.00083 0.00004 -0.00017 -0.00015 2.55420 R6 2.06720 -0.00000 0.00010 -0.00000 0.00010 2.06730 R7 2.74567 -0.00119 -0.00019 0.00023 0.00001 2.74568 R8 2.05768 0.00000 -0.00002 0.00005 0.00003 2.05771 R9 2.55463 -0.00080 -0.00011 -0.00018 -0.00031 2.55432 R10 2.05770 0.00000 0.00000 -0.00001 -0.00001 2.05770 R11 2.78122 0.00049 -0.00058 0.00043 -0.00014 2.78108 R12 2.06755 0.00000 -0.00008 0.00004 -0.00004 2.06751 R13 2.86200 -0.00001 0.00007 -0.00018 -0.00012 2.86189 R14 2.06165 0.00002 0.00006 0.00003 0.00009 2.06174 R15 2.06876 0.00000 -0.00002 0.00001 -0.00002 2.06874 R16 2.08105 0.00002 -0.00005 0.00006 0.00001 2.08107 R17 2.07033 0.00000 0.00001 0.00001 0.00002 2.07035 R18 2.06876 -0.00001 0.00000 -0.00002 -0.00001 2.06875 R19 2.07043 0.00001 -0.00002 0.00000 -0.00001 2.07042 R20 2.08095 0.00000 0.00000 0.00003 0.00004 2.08099 A1 2.03398 0.00003 -0.00145 0.00029 -0.00115 2.03283 A2 1.96248 -0.00003 0.00041 -0.00019 0.00021 1.96269 A3 1.96369 0.00001 -0.00057 0.00022 -0.00035 1.96333 A4 2.19551 -0.00214 0.00190 -0.00040 0.00146 2.19696 A5 2.02871 0.00107 -0.00094 0.00001 -0.00091 2.02780 A6 2.05810 0.00107 -0.00106 0.00040 -0.00064 2.05746 A7 2.19121 -0.00380 0.00051 -0.00014 0.00029 2.19150 A8 2.05831 0.00187 -0.00062 0.00017 -0.00040 2.05791 A9 2.01905 0.00188 -0.00011 0.00001 -0.00006 2.01899 A10 2.19224 -0.00377 -0.00048 0.00017 -0.00039 2.19185 A11 2.01916 0.00188 0.00013 -0.00014 0.00004 2.01919 A12 2.05648 0.00184 0.00052 -0.00014 0.00042 2.05690 A13 2.20080 -0.00200 -0.00117 0.00037 -0.00085 2.19995 A14 2.05541 0.00101 0.00066 -0.00007 0.00060 2.05601 A15 2.02556 0.00098 0.00072 -0.00031 0.00042 2.02598 A16 2.03012 -0.00004 0.00051 0.00005 0.00056 2.03068 A17 1.96445 0.00002 -0.00098 0.00023 -0.00074 1.96370 A18 1.96301 0.00000 -0.00027 0.00019 -0.00008 1.96293 A19 1.94903 -0.00001 0.00015 -0.00010 0.00004 1.94907 A20 1.93144 0.00002 -0.00005 0.00006 0.00001 1.93144 A21 1.94668 -0.00000 0.00011 0.00004 0.00015 1.94683 A22 1.87440 -0.00001 -0.00006 -0.00001 -0.00006 1.87434 A23 1.88813 0.00000 -0.00016 0.00005 -0.00012 1.88801 A24 1.87079 -0.00001 -0.00000 -0.00004 -0.00004 1.87075 A25 1.94905 0.00000 0.00004 0.00001 0.00005 1.94911 A26 1.94722 0.00001 0.00004 -0.00007 -0.00002 1.94719 A27 1.93152 -0.00001 -0.00014 0.00006 -0.00009 1.93143 A28 1.88761 -0.00000 0.00011 -0.00001 0.00009 1.88771 A29 1.87420 -0.00000 -0.00004 0.00002 -0.00001 1.87419 A30 1.87083 0.00000 -0.00001 -0.00001 -0.00002 1.87080 D1 2.46609 -0.00012 -0.01321 -0.00023 -0.01344 2.45265 D2 -0.62969 0.00005 -0.01046 -0.00059 -0.01104 -0.64074 D3 -1.51305 -0.00011 -0.01509 0.00019 -0.01490 -1.52795 D4 1.67436 0.00006 -0.01234 -0.00017 -0.01251 1.66185 D5 3.11821 -0.00001 -0.00061 -0.00007 -0.00068 3.11753 D6 -1.05018 -0.00001 -0.00042 -0.00012 -0.00054 -1.05072 D7 1.03129 -0.00001 -0.00050 -0.00014 -0.00064 1.03065 D8 0.81472 0.00000 0.00083 -0.00030 0.00052 0.81524 D9 2.92951 0.00001 0.00102 -0.00036 0.00066 2.93018 D10 -1.27220 0.00001 0.00094 -0.00038 0.00056 -1.27164 D11 -0.25083 0.00021 0.00138 0.00019 0.00157 -0.24926 D12 3.08218 0.00025 0.00273 -0.00008 0.00265 3.08483 D13 2.84426 0.00003 -0.00141 0.00054 -0.00087 2.84339 D14 -0.10592 0.00008 -0.00006 0.00027 0.00022 -0.10570 D15 -0.02018 0.00004 0.00898 -0.00049 0.00849 -0.01169 D16 -2.96958 0.00004 0.00778 0.00022 0.00800 -2.96158 D17 2.93380 0.00001 0.00760 -0.00021 0.00739 2.94119 D18 -0.01560 0.00001 0.00640 0.00050 0.00690 -0.00870 D19 0.24375 -0.00019 0.00217 0.00016 0.00233 0.24608 D20 -2.83821 -0.00006 -0.00181 0.00035 -0.00146 -2.83967 D21 -3.09374 -0.00020 0.00335 -0.00056 0.00279 -3.09094 D22 0.10750 -0.00007 -0.00063 -0.00037 -0.00100 0.10650 D23 -2.40452 0.00003 -0.01531 0.00033 -0.01498 -2.41950 D24 1.57746 0.00005 -0.01441 -0.00025 -0.01466 1.56280 D25 0.67833 -0.00009 -0.01138 0.00014 -0.01124 0.66709 D26 -1.62287 -0.00008 -0.01049 -0.00043 -0.01092 -1.63379 D27 -3.11793 -0.00000 0.00109 -0.00082 0.00027 -3.11766 D28 -1.03083 0.00000 0.00109 -0.00086 0.00023 -1.03060 D29 1.05019 0.00000 0.00112 -0.00084 0.00028 1.05048 D30 -0.81606 -0.00001 -0.00013 -0.00023 -0.00036 -0.81642 D31 1.27104 -0.00001 -0.00014 -0.00027 -0.00040 1.27064 D32 -2.93112 -0.00001 -0.00010 -0.00025 -0.00035 -2.93147 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.042616 0.001800 NO RMS Displacement 0.015229 0.001200 NO Predicted change in Energy=-1.453643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257853 0.102363 0.075632 2 6 0 -0.021362 0.531390 1.462768 3 6 0 1.173022 0.543784 2.095363 4 6 0 2.378570 -0.125879 1.637894 5 6 0 2.485836 -0.873536 0.516931 6 6 0 1.516852 -0.918924 -0.589804 7 6 0 1.229166 -2.285484 -1.175717 8 1 0 0.518886 -2.227714 -2.006740 9 1 0 2.152278 -2.744436 -1.562994 10 1 0 0.819531 -2.967913 -0.422863 11 1 0 1.723794 -0.171436 -1.357119 12 1 0 3.342950 -1.548402 0.433768 13 1 0 3.200280 -0.158393 2.351623 14 1 0 1.208624 0.938927 3.109405 15 1 0 -0.906587 0.823652 2.035244 16 6 0 -1.521813 -0.691770 -0.179160 17 1 0 -1.631394 -0.948780 -1.237639 18 1 0 -1.537516 -1.620920 0.401199 19 1 0 -2.410949 -0.111043 0.112147 20 1 0 -0.123813 0.914611 -0.640382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471101 0.000000 3 C 2.514274 1.351623 0.000000 4 C 3.073025 2.494463 1.452953 0.000000 5 C 2.945328 3.025635 2.494740 1.351686 0.000000 6 C 2.153000 2.946619 3.076989 2.516767 1.471684 7 C 3.078784 4.057117 4.325260 3.728462 2.537297 8 H 3.220070 4.465647 4.993631 4.599944 3.474422 9 H 4.074075 4.960946 5.015467 4.141706 2.817378 10 H 3.291785 4.062982 4.335717 3.841156 2.836583 11 H 2.460623 3.389881 3.568546 3.066090 2.141429 12 H 3.977319 4.086927 3.441908 2.098456 1.094077 13 H 4.148110 3.412455 2.160671 1.088887 2.094744 14 H 3.471912 2.095320 1.088892 2.160539 3.411336 15 H 2.186595 1.093970 2.099218 3.442638 4.085861 16 C 1.514319 2.538385 3.736601 4.339920 4.071711 17 H 2.171681 3.474954 4.604499 5.002567 4.476133 18 H 2.170999 2.838677 3.860460 4.370388 4.093817 19 H 2.163954 2.819045 4.148107 5.026690 4.972298 20 H 1.091049 2.140232 3.050180 3.540492 3.368548 6 7 8 9 10 6 C 0.000000 7 C 1.514444 0.000000 8 H 2.171767 1.094730 0.000000 9 H 2.164107 1.101252 1.769712 0.000000 10 H 2.170825 1.095582 1.773964 1.768065 0.000000 11 H 1.091025 2.178707 2.470241 2.616547 3.083961 12 H 2.185996 2.757139 3.793795 2.614432 3.019350 13 H 3.473375 4.566392 5.519718 4.807302 4.610764 14 H 4.150995 5.362790 6.056260 6.024031 5.281260 15 H 3.974985 4.953629 5.261221 5.919056 4.837121 16 C 3.074689 3.331806 3.140641 4.430279 3.274463 17 H 3.214349 3.158071 2.617421 4.200763 3.278383 18 H 3.286951 3.253127 3.224153 4.328385 2.837100 19 H 4.070998 4.431390 4.189739 5.528462 4.345566 20 H 2.460933 3.515358 3.486288 4.406862 4.001401 11 12 13 14 15 11 H 0.000000 12 H 2.779385 0.000000 13 H 3.991860 2.372898 0.000000 14 H 4.631214 4.230979 2.396881 0.000000 15 H 4.406499 5.123469 4.234486 2.375127 0.000000 16 C 3.491747 4.977491 5.384005 4.574835 2.752925 17 H 3.446133 5.281785 6.070634 5.525028 3.791916 18 H 3.978546 4.881114 5.328213 4.629091 3.007343 19 H 4.388450 5.939427 6.041803 4.815319 2.614395 20 H 2.259837 4.386192 4.599242 3.979558 2.789262 16 17 18 19 20 16 C 0.000000 17 H 1.094733 0.000000 18 H 1.095619 1.773803 0.000000 19 H 1.101212 1.769585 1.768096 0.000000 20 H 2.178897 2.470171 3.084212 2.617108 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): 2.2984632 2.1102553 1.1841951 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 352.8884264437 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000324 0.000116 -0.000303 Rot= 1.000000 0.000074 0.000054 0.000094 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) = -311.989148675 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.041090051 -0.023692859 -0.015403627 2 6 -0.000003765 0.000025250 0.000041301 3 6 -0.000031684 0.000028199 -0.000011425 4 6 0.000002967 -0.000032220 -0.000009722 5 6 0.000026494 -0.000000578 0.000020923 6 6 -0.041084997 0.023658066 0.015367295 7 6 -0.000025853 0.000012176 0.000019659 8 1 -0.000007262 -0.000000807 -0.000004798 9 1 -0.000001286 0.000001431 -0.000001117 10 1 -0.000000590 -0.000004659 -0.000000394 11 1 -0.000009779 0.000010814 0.000004537 12 1 -0.000003929 0.000005953 -0.000006096 13 1 -0.000001531 -0.000006753 0.000003269 14 1 -0.000000483 -0.000001362 -0.000003423 15 1 0.000002440 0.000003670 -0.000005724 16 6 0.000023359 -0.000012460 -0.000004508 17 1 0.000005234 0.000000508 -0.000000655 18 1 0.000002896 -0.000001565 0.000000523 19 1 0.000000971 0.000002591 -0.000000020 20 1 0.000016746 0.000004603 -0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.041090051 RMS 0.009102069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048702626 RMS 0.005444558 Search for a local minimum. Step number 6 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 5 6 DE= -1.33D-06 DEPred=-1.45D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 1.7549D+00 1.2157D-01 Trust test= 9.13D-01 RLast= 4.05D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00263 0.00352 0.00461 0.01705 Eigenvalues --- 0.02001 0.02122 0.02363 0.02850 0.04687 Eigenvalues --- 0.04958 0.06824 0.06873 0.06996 0.07060 Eigenvalues --- 0.10780 0.12190 0.12436 0.14520 0.15219 Eigenvalues --- 0.15783 0.15914 0.15983 0.15998 0.16051 Eigenvalues --- 0.16236 0.16414 0.16534 0.20846 0.22041 Eigenvalues --- 0.22861 0.27935 0.28583 0.29540 0.31111 Eigenvalues --- 0.31277 0.33418 0.33810 0.34020 0.34100 Eigenvalues --- 0.34166 0.34269 0.34473 0.34545 0.34882 Eigenvalues --- 0.35017 0.35064 0.35151 0.37073 0.47087 Eigenvalues --- 0.56865 0.59302 0.853301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.95236893D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33988 -0.13563 -0.24386 0.02012 0.01949 Iteration 1 RMS(Cart)= 0.00752845 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77998 0.00036 0.00038 -0.00007 0.00032 2.78030 R2 4.06858 -0.04870 -0.00000 0.00000 0.00000 4.06858 R3 2.86165 -0.00002 0.00008 -0.00006 0.00002 2.86167 R4 2.06178 0.00001 0.00003 -0.00002 0.00001 2.06180 R5 2.55420 -0.00072 -0.00006 0.00002 -0.00005 2.55415 R6 2.06730 -0.00000 0.00007 -0.00003 0.00004 2.06734 R7 2.74568 -0.00115 0.00010 0.00002 0.00012 2.74580 R8 2.05771 -0.00000 0.00002 -0.00002 -0.00000 2.05770 R9 2.55432 -0.00069 -0.00014 0.00006 -0.00009 2.55423 R10 2.05770 0.00000 -0.00001 0.00001 0.00000 2.05770 R11 2.78108 0.00038 -0.00007 -0.00004 -0.00012 2.78096 R12 2.06751 -0.00001 -0.00003 -0.00002 -0.00005 2.06745 R13 2.86189 -0.00001 -0.00006 -0.00002 -0.00008 2.86181 R14 2.06174 0.00000 0.00005 -0.00003 0.00002 2.06176 R15 2.06874 0.00001 -0.00000 0.00001 0.00001 2.06875 R16 2.08107 -0.00000 0.00000 -0.00001 -0.00001 2.08106 R17 2.07035 0.00000 0.00001 0.00000 0.00001 2.07036 R18 2.06875 0.00000 0.00001 -0.00001 -0.00000 2.06874 R19 2.07042 0.00000 -0.00001 0.00000 -0.00001 2.07041 R20 2.08099 0.00000 0.00003 -0.00001 0.00003 2.08101 A1 2.03283 0.00004 -0.00066 0.00020 -0.00046 2.03237 A2 1.96269 -0.00002 0.00022 -0.00003 0.00019 1.96289 A3 1.96333 0.00001 -0.00022 0.00020 -0.00002 1.96331 A4 2.19696 -0.00214 0.00086 -0.00020 0.00065 2.19762 A5 2.02780 0.00106 -0.00049 0.00004 -0.00045 2.02735 A6 2.05746 0.00107 -0.00041 0.00016 -0.00025 2.05722 A7 2.19150 -0.00379 0.00026 -0.00008 0.00017 2.19167 A8 2.05791 0.00185 -0.00030 0.00004 -0.00026 2.05765 A9 2.01899 0.00189 -0.00003 0.00005 0.00003 2.01901 A10 2.19185 -0.00376 -0.00016 0.00014 -0.00002 2.19183 A11 2.01919 0.00187 -0.00000 -0.00008 -0.00007 2.01912 A12 2.05690 0.00185 0.00028 -0.00004 0.00025 2.05714 A13 2.19995 -0.00211 -0.00073 0.00008 -0.00065 2.19930 A14 2.05601 0.00106 0.00041 -0.00000 0.00041 2.05642 A15 2.02598 0.00104 0.00041 -0.00010 0.00031 2.02629 A16 2.03068 0.00004 0.00039 0.00007 0.00046 2.03115 A17 1.96370 -0.00001 -0.00042 0.00018 -0.00024 1.96347 A18 1.96293 0.00000 -0.00001 0.00015 0.00013 1.96306 A19 1.94907 0.00000 -0.00001 0.00002 0.00001 1.94908 A20 1.93144 -0.00000 0.00002 0.00002 0.00003 1.93148 A21 1.94683 0.00000 0.00004 0.00005 0.00009 1.94692 A22 1.87434 -0.00000 -0.00002 -0.00003 -0.00005 1.87428 A23 1.88801 -0.00000 -0.00004 -0.00003 -0.00007 1.88794 A24 1.87075 -0.00000 0.00001 -0.00002 -0.00001 1.87074 A25 1.94911 -0.00001 0.00001 -0.00003 -0.00002 1.94908 A26 1.94719 -0.00000 -0.00004 -0.00003 -0.00006 1.94713 A27 1.93143 -0.00000 -0.00004 0.00005 0.00001 1.93144 A28 1.88771 0.00000 0.00007 -0.00000 0.00007 1.88777 A29 1.87419 0.00000 0.00001 0.00001 0.00001 1.87420 A30 1.87080 0.00000 -0.00001 0.00000 -0.00000 1.87080 D1 2.45265 -0.00011 -0.00695 -0.00034 -0.00729 2.44536 D2 -0.64074 0.00007 -0.00577 -0.00032 -0.00609 -0.64683 D3 -1.52795 -0.00009 -0.00772 0.00014 -0.00758 -1.53553 D4 1.66185 0.00010 -0.00653 0.00016 -0.00637 1.65547 D5 3.11753 0.00001 0.00012 -0.00008 0.00005 3.11758 D6 -1.05072 0.00001 0.00019 -0.00012 0.00007 -1.05065 D7 1.03065 0.00001 0.00013 -0.00010 0.00004 1.03068 D8 0.81524 -0.00001 0.00068 -0.00045 0.00023 0.81548 D9 2.93018 -0.00001 0.00075 -0.00049 0.00026 2.93043 D10 -1.27164 -0.00001 0.00069 -0.00047 0.00022 -1.27142 D11 -0.24926 0.00023 0.00104 -0.00007 0.00097 -0.24830 D12 3.08483 0.00027 0.00151 -0.00015 0.00136 3.08619 D13 2.84339 0.00004 -0.00017 -0.00009 -0.00026 2.84313 D14 -0.10570 0.00009 0.00031 -0.00018 0.00013 -0.10557 D15 -0.01169 0.00007 0.00438 0.00037 0.00475 -0.00694 D16 -2.96158 0.00006 0.00361 0.00018 0.00379 -2.95779 D17 2.94119 0.00004 0.00389 0.00045 0.00434 2.94554 D18 -0.00870 0.00003 0.00311 0.00027 0.00338 -0.00532 D19 0.24608 -0.00018 0.00060 -0.00041 0.00019 0.24627 D20 -2.83967 -0.00004 -0.00131 -0.00004 -0.00135 -2.84102 D21 -3.09094 -0.00018 0.00136 -0.00022 0.00114 -3.08980 D22 0.10650 -0.00004 -0.00055 0.00015 -0.00040 0.10610 D23 -2.41950 0.00010 -0.00671 0.00057 -0.00614 -2.42564 D24 1.56280 0.00007 -0.00665 0.00009 -0.00656 1.55625 D25 0.66709 -0.00004 -0.00483 0.00021 -0.00462 0.66247 D26 -1.63379 -0.00007 -0.00477 -0.00027 -0.00504 -1.63883 D27 -3.11766 -0.00001 -0.00014 -0.00018 -0.00032 -3.11798 D28 -1.03060 -0.00001 -0.00016 -0.00020 -0.00036 -1.03096 D29 1.05048 -0.00001 -0.00011 -0.00019 -0.00030 1.05018 D30 -0.81642 0.00001 -0.00039 0.00032 -0.00008 -0.81650 D31 1.27064 0.00001 -0.00041 0.00030 -0.00012 1.27052 D32 -2.93147 0.00001 -0.00036 0.00031 -0.00005 -2.93152 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021622 0.001800 NO RMS Displacement 0.007529 0.001200 NO Predicted change in Energy=-3.534654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258170 0.101512 0.074574 2 6 0 -0.020227 0.536844 1.459675 3 6 0 1.173525 0.547311 2.093445 4 6 0 2.377003 -0.129236 1.640476 5 6 0 2.483954 -0.878196 0.520409 6 6 0 1.518057 -0.918244 -0.589145 7 6 0 1.229838 -2.281927 -1.181355 8 1 0 0.521682 -2.219714 -2.013875 9 1 0 2.153202 -2.740643 -1.568299 10 1 0 0.817339 -2.966911 -0.432386 11 1 0 1.728060 -0.167823 -1.352771 12 1 0 3.338186 -1.556948 0.439605 13 1 0 3.196396 -0.164875 2.356715 14 1 0 1.209335 0.946643 3.105834 15 1 0 -0.904751 0.835094 2.030183 16 6 0 -1.521000 -0.696371 -0.174094 17 1 0 -1.632207 -0.958262 -1.231205 18 1 0 -1.533513 -1.622950 0.410427 19 1 0 -2.410763 -0.116224 0.116505 20 1 0 -0.127442 0.911017 -0.645161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471269 0.000000 3 C 2.514821 1.351598 0.000000 4 C 3.073992 2.494607 1.453017 0.000000 5 C 2.945818 3.025803 2.494742 1.351639 0.000000 6 C 2.153000 2.946398 3.076173 2.516252 1.471621 7 C 3.077711 4.059947 4.328056 3.729985 2.537571 8 H 3.218366 4.467418 4.995138 4.600716 3.474590 9 H 4.073278 4.963300 5.017846 4.143159 2.817944 10 H 3.290737 4.069117 4.342401 3.844698 2.836927 11 H 2.460684 3.385693 3.563050 3.063028 2.141217 12 H 3.977124 4.086985 3.442216 2.098648 1.094050 13 H 4.148874 3.412295 2.160678 1.088887 2.094856 14 H 3.472226 2.095137 1.088889 2.160611 3.411615 15 H 2.186461 1.093990 2.099059 3.442631 4.086331 16 C 1.514329 2.538176 3.734828 4.336903 4.068790 17 H 2.171672 3.474860 4.603496 5.000759 4.474075 18 H 2.170960 2.838250 3.856246 4.363065 4.087395 19 H 2.163984 2.818735 4.146768 5.024476 4.970110 20 H 1.091057 2.140521 3.053646 3.546619 3.373311 6 7 8 9 10 6 C 0.000000 7 C 1.514402 0.000000 8 H 2.171738 1.094735 0.000000 9 H 2.164091 1.101249 1.769679 0.000000 10 H 2.170856 1.095588 1.773929 1.768058 0.000000 11 H 1.091035 2.178771 2.470357 2.616601 3.084059 12 H 2.186124 2.756490 3.793615 2.614766 3.017123 13 H 3.473107 4.568063 5.520735 4.809217 4.614153 14 H 4.150419 5.366942 6.058886 6.027809 5.290422 15 H 3.975559 4.958453 5.265070 5.923347 4.846141 16 C 3.075283 3.331016 3.142916 4.429743 3.269541 17 H 3.215277 3.153708 2.615926 4.197599 3.266965 18 H 3.287527 3.256398 3.233758 4.330874 2.836031 19 H 4.071463 4.430427 4.190754 5.527741 4.341468 20 H 2.461098 3.510641 3.477962 4.403197 3.997025 11 12 13 14 15 11 H 0.000000 12 H 2.781149 0.000000 13 H 3.989525 2.373454 0.000000 14 H 4.624961 4.231873 2.396886 0.000000 15 H 4.402489 5.123896 4.233906 2.374621 0.000000 16 C 3.496431 4.972817 5.379712 4.572981 2.753904 17 H 3.454123 5.277768 6.067787 5.523851 3.792357 18 H 3.982979 4.872233 5.318464 4.625067 3.010138 19 H 4.392185 5.935528 6.038306 4.813615 2.614430 20 H 2.259977 4.390688 4.606159 3.982236 2.787012 16 17 18 19 20 16 C 0.000000 17 H 1.094732 0.000000 18 H 1.095613 1.773839 0.000000 19 H 1.101225 1.769604 1.768100 0.000000 20 H 2.178899 2.470217 3.084199 2.617043 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): 2.2986094 2.1103133 1.1842246 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 352.8899633860 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000234 0.000071 -0.000132 Rot= 1.000000 0.000021 0.000033 0.000047 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) = -311.989149055 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.041167351 -0.023663016 -0.015365634 2 6 -0.000017805 0.000021449 0.000017891 3 6 -0.000008211 0.000009136 -0.000000984 4 6 -0.000005805 -0.000007541 -0.000002462 5 6 0.000004931 -0.000001769 0.000005765 6 6 -0.041154243 0.023646546 0.015345292 7 6 -0.000014769 0.000002937 0.000008859 8 1 -0.000003056 -0.000000460 -0.000003311 9 1 -0.000000388 0.000003406 0.000000858 10 1 -0.000001620 0.000000350 0.000001487 11 1 0.000000375 0.000000420 -0.000002958 12 1 -0.000002434 0.000002105 0.000002509 13 1 -0.000000287 -0.000006830 0.000000718 14 1 0.000004025 0.000000052 -0.000001576 15 1 0.000002974 0.000001128 0.000001530 16 6 0.000011419 -0.000005080 -0.000006434 17 1 0.000002628 -0.000000133 -0.000000624 18 1 0.000002086 -0.000001271 0.000000904 19 1 0.000001809 0.000000519 0.000000404 20 1 0.000011020 -0.000001948 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.041167351 RMS 0.009109613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048714884 RMS 0.005445909 Search for a local minimum. Step number 7 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 5 6 7 DE= -3.80D-07 DEPred=-3.53D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.98D-02 DXMaxT set to 1.04D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00240 0.00354 0.00461 0.01704 Eigenvalues --- 0.02001 0.02121 0.02380 0.02842 0.04699 Eigenvalues --- 0.05171 0.06824 0.06871 0.06997 0.07060 Eigenvalues --- 0.10835 0.12186 0.12417 0.14546 0.15224 Eigenvalues --- 0.15785 0.15953 0.15981 0.15987 0.16056 Eigenvalues --- 0.16233 0.16410 0.16525 0.20791 0.22018 Eigenvalues --- 0.22828 0.27512 0.28582 0.29612 0.30948 Eigenvalues --- 0.31434 0.33392 0.33787 0.34018 0.34098 Eigenvalues --- 0.34166 0.34268 0.34475 0.34517 0.34890 Eigenvalues --- 0.35018 0.35054 0.35128 0.36900 0.47221 Eigenvalues --- 0.56618 0.59231 0.852511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.63104884D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.59740 -0.51017 -0.13882 0.05159 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00485850 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 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 2.78030 0.00035 0.00021 0.00004 0.00024 2.78054 R2 4.06858 -0.04871 0.00000 0.00000 -0.00000 4.06858 R3 2.86167 -0.00001 0.00002 -0.00002 -0.00000 2.86167 R4 2.06180 0.00000 0.00001 -0.00000 0.00001 2.06181 R5 2.55415 -0.00071 -0.00006 0.00004 -0.00002 2.55413 R6 2.06734 -0.00000 0.00002 -0.00000 0.00002 2.06736 R7 2.74580 -0.00119 0.00007 0.00000 0.00007 2.74588 R8 2.05770 -0.00000 -0.00000 -0.00000 -0.00000 2.05770 R9 2.55423 -0.00068 -0.00009 0.00003 -0.00006 2.55417 R10 2.05770 0.00000 0.00000 -0.00000 -0.00000 2.05770 R11 2.78096 0.00038 -0.00002 -0.00003 -0.00005 2.78091 R12 2.06745 -0.00000 -0.00002 -0.00001 -0.00003 2.06742 R13 2.86181 -0.00000 -0.00005 -0.00001 -0.00006 2.86175 R14 2.06176 0.00000 0.00002 -0.00000 0.00002 2.06177 R15 2.06875 0.00000 0.00000 0.00001 0.00001 2.06876 R16 2.08106 -0.00000 0.00000 -0.00001 -0.00001 2.08105 R17 2.07036 0.00000 0.00001 -0.00000 0.00001 2.07037 R18 2.06874 0.00000 -0.00001 0.00000 -0.00000 2.06874 R19 2.07041 0.00000 -0.00000 0.00000 -0.00000 2.07041 R20 2.08101 -0.00000 0.00001 -0.00000 0.00001 2.08103 A1 2.03237 0.00003 -0.00030 0.00005 -0.00025 2.03212 A2 1.96289 -0.00001 0.00007 0.00003 0.00010 1.96298 A3 1.96331 0.00000 -0.00002 0.00002 -0.00000 1.96331 A4 2.19762 -0.00214 0.00038 -0.00005 0.00033 2.19795 A5 2.02735 0.00107 -0.00029 0.00005 -0.00023 2.02712 A6 2.05722 0.00107 -0.00012 -0.00001 -0.00013 2.05708 A7 2.19167 -0.00381 0.00009 -0.00002 0.00007 2.19174 A8 2.05765 0.00186 -0.00013 0.00001 -0.00012 2.05753 A9 2.01901 0.00190 0.00001 0.00001 0.00002 2.01903 A10 2.19183 -0.00376 -0.00002 0.00006 0.00004 2.19186 A11 2.01912 0.00187 -0.00003 -0.00003 -0.00007 2.01905 A12 2.05714 0.00185 0.00014 -0.00003 0.00011 2.05725 A13 2.19930 -0.00208 -0.00032 -0.00005 -0.00037 2.19893 A14 2.05642 0.00103 0.00023 -0.00004 0.00020 2.05662 A15 2.02629 0.00103 0.00013 0.00008 0.00021 2.02650 A16 2.03115 0.00002 0.00023 0.00002 0.00025 2.03140 A17 1.96347 -0.00001 -0.00016 0.00008 -0.00008 1.96339 A18 1.96306 0.00000 0.00006 0.00002 0.00008 1.96315 A19 1.94908 0.00000 0.00001 0.00001 0.00002 1.94910 A20 1.93148 -0.00000 0.00002 -0.00001 0.00001 1.93148 A21 1.94692 -0.00000 0.00006 -0.00004 0.00002 1.94695 A22 1.87428 0.00000 -0.00003 0.00001 -0.00002 1.87426 A23 1.88794 -0.00000 -0.00004 0.00001 -0.00003 1.88791 A24 1.87074 0.00000 -0.00002 0.00003 0.00001 1.87075 A25 1.94908 -0.00000 -0.00001 -0.00001 -0.00002 1.94906 A26 1.94713 -0.00000 -0.00003 -0.00003 -0.00006 1.94707 A27 1.93144 -0.00000 0.00000 0.00002 0.00002 1.93147 A28 1.88777 0.00000 0.00004 0.00000 0.00004 1.88782 A29 1.87420 0.00000 0.00001 0.00002 0.00002 1.87423 A30 1.87080 0.00000 -0.00000 -0.00000 -0.00001 1.87079 D1 2.44536 -0.00010 -0.00469 -0.00009 -0.00479 2.44057 D2 -0.64683 0.00008 -0.00399 -0.00000 -0.00399 -0.65082 D3 -1.53553 -0.00008 -0.00495 0.00001 -0.00495 -1.54047 D4 1.65547 0.00009 -0.00425 0.00010 -0.00415 1.65133 D5 3.11758 0.00001 -0.00014 0.00002 -0.00013 3.11745 D6 -1.05065 0.00001 -0.00012 -0.00001 -0.00013 -1.05078 D7 1.03068 0.00001 -0.00015 -0.00002 -0.00016 1.03052 D8 0.81548 -0.00000 0.00007 -0.00009 -0.00002 0.81546 D9 2.93043 -0.00001 0.00010 -0.00012 -0.00002 2.93041 D10 -1.27142 -0.00001 0.00007 -0.00013 -0.00005 -1.27147 D11 -0.24830 0.00023 0.00066 -0.00001 0.00065 -0.24765 D12 3.08619 0.00026 0.00086 -0.00001 0.00085 3.08704 D13 2.84313 0.00005 -0.00006 -0.00011 -0.00017 2.84296 D14 -0.10557 0.00008 0.00014 -0.00010 0.00003 -0.10554 D15 -0.00694 0.00005 0.00297 0.00013 0.00310 -0.00384 D16 -2.95779 0.00005 0.00243 0.00015 0.00258 -2.95521 D17 2.94554 0.00003 0.00276 0.00013 0.00289 2.94843 D18 -0.00532 0.00003 0.00223 0.00015 0.00237 -0.00295 D19 0.24627 -0.00017 0.00016 -0.00001 0.00014 0.24641 D20 -2.84102 -0.00003 -0.00087 0.00010 -0.00077 -2.84179 D21 -3.08980 -0.00018 0.00069 -0.00004 0.00065 -3.08915 D22 0.10610 -0.00004 -0.00034 0.00008 -0.00026 0.10583 D23 -2.42564 0.00009 -0.00398 0.00020 -0.00379 -2.42943 D24 1.55625 0.00008 -0.00414 0.00006 -0.00408 1.55216 D25 0.66247 -0.00005 -0.00297 0.00008 -0.00288 0.65958 D26 -1.63883 -0.00006 -0.00313 -0.00006 -0.00318 -1.64201 D27 -3.11798 -0.00000 -0.00013 0.00013 -0.00001 -3.11799 D28 -1.03096 -0.00000 -0.00016 0.00014 -0.00002 -1.03098 D29 1.05018 -0.00000 -0.00013 0.00014 0.00001 1.05019 D30 -0.81650 0.00000 -0.00008 0.00029 0.00022 -0.81628 D31 1.27052 0.00000 -0.00010 0.00030 0.00020 1.27073 D32 -2.93152 0.00000 -0.00007 0.00031 0.00023 -2.93129 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013983 0.001800 NO RMS Displacement 0.004859 0.001200 NO Predicted change in Energy=-1.447689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258346 0.100982 0.073950 2 6 0 -0.019520 0.540398 1.457745 3 6 0 1.173843 0.549607 2.092242 4 6 0 2.375919 -0.131382 1.642090 5 6 0 2.482659 -0.881132 0.522570 6 6 0 1.518824 -0.917722 -0.588859 7 6 0 1.230191 -2.279585 -1.184962 8 1 0 0.523634 -2.214543 -2.018630 9 1 0 2.153747 -2.738365 -1.571361 10 1 0 0.815541 -2.965979 -0.438469 11 1 0 1.730860 -0.165528 -1.350187 12 1 0 3.334991 -1.562429 0.443363 13 1 0 3.193787 -0.169172 2.359960 14 1 0 1.209892 0.951652 3.103546 15 1 0 -0.903574 0.842494 2.026980 16 6 0 -1.520345 -0.699409 -0.170840 17 1 0 -1.632600 -0.964292 -1.227093 18 1 0 -1.530639 -1.624415 0.416206 19 1 0 -2.410577 -0.119815 0.119452 20 1 0 -0.129784 0.908731 -0.648149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471398 0.000000 3 C 2.515140 1.351587 0.000000 4 C 3.074476 2.494674 1.453055 0.000000 5 C 2.946001 3.025922 2.494771 1.351608 0.000000 6 C 2.153000 2.946389 3.075771 2.515964 1.471595 7 C 3.076964 4.061771 4.329847 3.730911 2.537719 8 H 3.217459 4.468769 4.996255 4.601238 3.474689 9 H 4.072731 4.964762 5.019259 4.143910 2.818164 10 H 3.289690 4.072792 4.346518 3.846875 2.837158 11 H 2.460922 3.383289 3.559776 3.061207 2.141147 12 H 3.976867 4.087004 3.442391 2.098728 1.094033 13 H 4.149222 3.412158 2.160669 1.088887 2.094897 14 H 3.472436 2.095053 1.088887 2.160656 3.411813 15 H 2.186431 1.094002 2.098976 3.442622 4.086650 16 C 1.514328 2.538087 3.733662 4.334771 4.066680 17 H 2.171658 3.474835 4.602825 4.999418 4.472538 18 H 2.170913 2.838080 3.853529 4.358111 4.082933 19 H 2.164006 2.818521 4.145853 5.022858 4.968488 20 H 1.091061 2.140704 3.055839 3.550433 3.376248 6 7 8 9 10 6 C 0.000000 7 C 1.514371 0.000000 8 H 2.171726 1.094740 0.000000 9 H 2.164065 1.101244 1.769663 0.000000 10 H 2.170847 1.095592 1.773914 1.768063 0.000000 11 H 1.091044 2.178809 2.470360 2.616724 3.084083 12 H 2.186228 2.756073 3.793467 2.614819 3.015826 13 H 3.472947 4.569029 5.521351 4.810169 4.616210 14 H 4.150163 5.369601 6.060728 6.030078 5.296151 15 H 3.976051 4.961542 5.267765 5.926029 4.851624 16 C 3.075541 3.330293 3.144488 4.429194 3.265782 17 H 3.215741 3.150769 2.615149 4.195507 3.259152 18 H 3.287673 3.258093 3.239863 4.331975 2.834576 19 H 4.071677 4.429593 4.191524 5.527089 4.338175 20 H 2.461169 3.507572 3.472753 4.400925 3.993868 11 12 13 14 15 11 H 0.000000 12 H 2.782335 0.000000 13 H 3.988152 2.373699 0.000000 14 H 4.621173 4.232401 2.396874 0.000000 15 H 4.400182 5.124151 4.233522 2.374373 0.000000 16 C 3.499461 4.969541 5.376722 4.571849 2.754684 17 H 3.459197 5.274955 6.065738 5.523137 3.792749 18 H 3.985709 4.866100 5.311884 4.622599 3.012215 19 H 4.394705 5.932757 6.035827 4.812552 2.614528 20 H 2.260284 4.393483 4.610500 3.983941 2.785579 16 17 18 19 20 16 C 0.000000 17 H 1.094731 0.000000 18 H 1.095612 1.773863 0.000000 19 H 1.101232 1.769625 1.768099 0.000000 20 H 2.178899 2.470193 3.084165 2.617085 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): 2.2988257 2.1103155 1.1842930 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 352.8928090530 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000115 0.000071 -0.000080 Rot= 1.000000 0.000010 0.000017 0.000025 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) = -311.989149209 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.041217656 -0.023634963 -0.015354569 2 6 -0.000012990 0.000008954 -0.000003366 3 6 -0.000000729 0.000001545 -0.000001661 4 6 -0.000009090 0.000001540 0.000006171 5 6 -0.000003007 -0.000003152 -0.000010420 6 6 -0.041201224 0.023635507 0.015359442 7 6 -0.000008696 -0.000002316 0.000001815 8 1 -0.000000323 -0.000000467 -0.000001065 9 1 0.000000038 0.000002581 0.000001396 10 1 -0.000000883 0.000000679 0.000000285 11 1 0.000002997 0.000000004 -0.000001305 12 1 -0.000000269 0.000000494 0.000003075 13 1 0.000001841 -0.000003712 -0.000000486 14 1 0.000004042 -0.000000559 0.000000137 15 1 0.000002643 -0.000000213 0.000002393 16 6 0.000001485 -0.000001369 -0.000003005 17 1 0.000000635 -0.000000130 0.000000104 18 1 -0.000000262 -0.000001084 0.000000501 19 1 0.000001107 -0.000000429 0.000000371 20 1 0.000005027 -0.000002910 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.041217656 RMS 0.009115336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048728253 RMS 0.005447382 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.54D-07 DEPred=-1.45D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.28D-02 DXMaxT set to 1.04D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00248 0.00352 0.00462 0.01688 Eigenvalues --- 0.02000 0.02122 0.02384 0.02834 0.04691 Eigenvalues --- 0.05154 0.06822 0.06869 0.06996 0.07060 Eigenvalues --- 0.10833 0.12151 0.12401 0.14466 0.15227 Eigenvalues --- 0.15751 0.15915 0.15984 0.16001 0.16056 Eigenvalues --- 0.16236 0.16414 0.16505 0.20734 0.21999 Eigenvalues --- 0.22762 0.26722 0.28442 0.29628 0.30849 Eigenvalues --- 0.31494 0.33351 0.33761 0.34014 0.34097 Eigenvalues --- 0.34165 0.34267 0.34449 0.34493 0.34886 Eigenvalues --- 0.34992 0.35033 0.35106 0.36826 0.46510 Eigenvalues --- 0.56234 0.59074 0.799421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.48862791D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.52290 -0.52290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00257033 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 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 2.78054 0.00035 0.00013 -0.00005 0.00008 2.78062 R2 4.06858 -0.04873 -0.00000 0.00000 -0.00000 4.06858 R3 2.86167 -0.00000 -0.00000 0.00002 0.00001 2.86168 R4 2.06181 -0.00000 0.00000 -0.00001 -0.00001 2.06180 R5 2.55413 -0.00071 -0.00001 0.00001 0.00000 2.55413 R6 2.06736 -0.00000 0.00001 -0.00000 0.00001 2.06737 R7 2.74588 -0.00120 0.00004 -0.00003 0.00001 2.74588 R8 2.05770 0.00000 -0.00000 0.00000 -0.00000 2.05770 R9 2.55417 -0.00069 -0.00003 0.00002 -0.00001 2.55416 R10 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 R11 2.78091 0.00036 -0.00003 -0.00005 -0.00007 2.78084 R12 2.06742 -0.00000 -0.00002 0.00000 -0.00001 2.06741 R13 2.86175 0.00000 -0.00003 0.00002 -0.00001 2.86173 R14 2.06177 0.00000 0.00001 -0.00000 0.00001 2.06178 R15 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 R16 2.08105 -0.00000 -0.00000 -0.00000 -0.00001 2.08104 R17 2.07037 0.00000 0.00000 -0.00000 0.00000 2.07037 R18 2.06874 -0.00000 -0.00000 -0.00000 -0.00000 2.06874 R19 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 R20 2.08103 -0.00000 0.00001 -0.00000 0.00000 2.08103 A1 2.03212 0.00001 -0.00013 0.00001 -0.00013 2.03200 A2 1.96298 -0.00000 0.00005 0.00000 0.00005 1.96304 A3 1.96331 0.00000 -0.00000 0.00000 -0.00000 1.96331 A4 2.19795 -0.00211 0.00017 -0.00001 0.00016 2.19811 A5 2.02712 0.00105 -0.00012 0.00003 -0.00010 2.02702 A6 2.05708 0.00105 -0.00007 -0.00002 -0.00009 2.05700 A7 2.19174 -0.00380 0.00003 -0.00001 0.00002 2.19176 A8 2.05753 0.00186 -0.00006 0.00002 -0.00004 2.05749 A9 2.01903 0.00189 0.00001 -0.00001 -0.00000 2.01903 A10 2.19186 -0.00378 0.00002 -0.00000 0.00002 2.19188 A11 2.01905 0.00188 -0.00003 0.00002 -0.00002 2.01904 A12 2.05725 0.00185 0.00006 -0.00002 0.00004 2.05729 A13 2.19893 -0.00209 -0.00019 0.00000 -0.00019 2.19874 A14 2.05662 0.00104 0.00010 -0.00003 0.00008 2.05669 A15 2.02650 0.00104 0.00011 0.00002 0.00013 2.02664 A16 2.03140 0.00001 0.00013 -0.00000 0.00013 2.03152 A17 1.96339 -0.00000 -0.00004 0.00000 -0.00004 1.96335 A18 1.96315 0.00000 0.00004 0.00002 0.00006 1.96321 A19 1.94910 0.00000 0.00001 0.00001 0.00002 1.94912 A20 1.93148 -0.00000 0.00000 -0.00002 -0.00001 1.93147 A21 1.94695 -0.00000 0.00001 -0.00000 0.00001 1.94695 A22 1.87426 0.00000 -0.00001 0.00001 -0.00001 1.87425 A23 1.88791 -0.00000 -0.00002 -0.00000 -0.00002 1.88789 A24 1.87075 0.00000 0.00000 -0.00000 0.00000 1.87075 A25 1.94906 -0.00000 -0.00001 0.00001 -0.00000 1.94906 A26 1.94707 0.00000 -0.00003 0.00001 -0.00002 1.94705 A27 1.93147 -0.00000 0.00001 -0.00000 0.00001 1.93148 A28 1.88782 -0.00000 0.00002 -0.00001 0.00002 1.88783 A29 1.87423 0.00000 0.00001 0.00000 0.00001 1.87424 A30 1.87079 -0.00000 -0.00000 -0.00001 -0.00001 1.87078 D1 2.44057 -0.00009 -0.00250 0.00007 -0.00244 2.43813 D2 -0.65082 0.00008 -0.00209 0.00012 -0.00196 -0.65278 D3 -1.54047 -0.00008 -0.00259 0.00007 -0.00251 -1.54298 D4 1.65133 0.00009 -0.00217 0.00013 -0.00204 1.64929 D5 3.11745 0.00000 -0.00007 -0.00005 -0.00012 3.11734 D6 -1.05078 0.00000 -0.00007 -0.00004 -0.00011 -1.05089 D7 1.03052 0.00000 -0.00009 -0.00005 -0.00014 1.03039 D8 0.81546 -0.00000 -0.00001 -0.00006 -0.00007 0.81539 D9 2.93041 -0.00000 -0.00001 -0.00005 -0.00006 2.93035 D10 -1.27147 -0.00000 -0.00003 -0.00006 -0.00009 -1.27156 D11 -0.24765 0.00022 0.00034 -0.00006 0.00028 -0.24737 D12 3.08704 0.00025 0.00044 -0.00001 0.00043 3.08747 D13 2.84296 0.00005 -0.00009 -0.00011 -0.00020 2.84277 D14 -0.10554 0.00008 0.00002 -0.00007 -0.00005 -0.10559 D15 -0.00384 0.00003 0.00162 0.00003 0.00165 -0.00219 D16 -2.95521 0.00003 0.00135 0.00007 0.00142 -2.95379 D17 2.94843 0.00002 0.00151 -0.00002 0.00150 2.94992 D18 -0.00295 0.00002 0.00124 0.00003 0.00127 -0.00167 D19 0.24641 -0.00019 0.00008 0.00008 0.00015 0.24657 D20 -2.84179 -0.00004 -0.00040 0.00011 -0.00029 -2.84208 D21 -3.08915 -0.00020 0.00034 0.00004 0.00038 -3.08878 D22 0.10583 -0.00005 -0.00014 0.00007 -0.00007 0.10576 D23 -2.42943 0.00008 -0.00198 -0.00008 -0.00206 -2.43148 D24 1.55216 0.00008 -0.00213 -0.00010 -0.00223 1.54993 D25 0.65958 -0.00006 -0.00151 -0.00011 -0.00162 0.65797 D26 -1.64201 -0.00007 -0.00166 -0.00013 -0.00179 -1.64380 D27 -3.11799 -0.00000 -0.00000 0.00016 0.00016 -3.11783 D28 -1.03098 0.00000 -0.00001 0.00017 0.00016 -1.03082 D29 1.05019 -0.00000 0.00001 0.00015 0.00016 1.05035 D30 -0.81628 0.00000 0.00011 0.00018 0.00029 -0.81599 D31 1.27073 0.00000 0.00011 0.00018 0.00029 1.27102 D32 -2.93129 0.00000 0.00012 0.00017 0.00029 -2.93100 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007146 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-4.003588D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258438 0.100675 0.073652 2 6 0 -0.019152 0.542246 1.456724 3 6 0 1.174029 0.550853 2.091577 4 6 0 2.375340 -0.132465 1.642907 5 6 0 2.481944 -0.882678 0.523692 6 6 0 1.519235 -0.917437 -0.588720 7 6 0 1.230397 -2.278343 -1.186885 8 1 0 0.524826 -2.211805 -2.021270 9 1 0 2.154097 -2.737216 -1.572820 10 1 0 0.814458 -2.965426 -0.441743 11 1 0 1.732344 -0.164293 -1.348815 12 1 0 3.333229 -1.565376 0.445399 13 1 0 3.192417 -0.171398 2.361620 14 1 0 1.210235 0.954338 3.102302 15 1 0 -0.902949 0.846275 2.025335 16 6 0 -1.520022 -0.701005 -0.169102 17 1 0 -1.632851 -0.967434 -1.224903 18 1 0 -1.529170 -1.625198 0.419244 19 1 0 -2.410481 -0.121692 0.121060 20 1 0 -0.130982 0.907475 -0.649697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471439 0.000000 3 C 2.515282 1.351588 0.000000 4 C 3.074687 2.494692 1.453058 0.000000 5 C 2.946051 3.025961 2.494778 1.351601 0.000000 6 C 2.153000 2.946379 3.075554 2.515801 1.471556 7 C 3.076575 4.062729 4.330801 3.731408 2.537780 8 H 3.217105 4.469581 4.996925 4.601549 3.474726 9 H 4.072446 4.965482 5.019933 4.144222 2.818183 10 H 3.289030 4.074659 4.348704 3.848089 2.837326 11 H 2.461063 3.382009 3.558011 3.060205 2.141088 12 H 3.976682 4.086968 3.442451 2.098764 1.094026 13 H 4.149364 3.412081 2.160662 1.088889 2.094915 14 H 3.472529 2.095026 1.088887 2.160658 3.411906 15 H 2.186408 1.094006 2.098928 3.442581 4.086773 16 C 1.514336 2.538030 3.733058 4.333642 4.065550 17 H 2.171661 3.474807 4.602479 4.998710 4.471723 18 H 2.170906 2.838016 3.852166 4.355548 4.080599 19 H 2.164020 2.818380 4.145354 5.021973 4.967598 20 H 1.091057 2.140773 3.056929 3.552346 3.377703 6 7 8 9 10 6 C 0.000000 7 C 1.514363 0.000000 8 H 2.171737 1.094741 0.000000 9 H 2.164047 1.101241 1.769658 0.000000 10 H 2.170847 1.095594 1.773905 1.768063 0.000000 11 H 1.091048 2.178848 2.470344 2.616865 3.084095 12 H 2.186276 2.755826 3.793344 2.614722 3.015190 13 H 3.472839 4.569532 5.521687 4.810545 4.617372 14 H 4.150019 5.371010 6.061785 6.031186 5.299193 15 H 3.976297 4.963140 5.269289 5.927365 4.854383 16 C 3.075711 3.329967 3.145544 4.428964 3.263699 17 H 3.216034 3.149304 2.615001 4.194538 3.254940 18 H 3.287809 3.259058 3.243319 4.332592 2.833743 19 H 4.071813 4.429204 4.192156 5.526804 4.336335 20 H 2.461146 3.505904 3.470044 4.399717 3.992051 11 12 13 14 15 11 H 0.000000 12 H 2.782997 0.000000 13 H 3.987378 2.373795 0.000000 14 H 4.619131 4.232634 2.396860 0.000000 15 H 4.398966 5.124203 4.233293 2.374253 0.000000 16 C 3.501095 4.967775 5.375138 4.571273 2.755070 17 H 3.461925 5.273461 6.064654 5.522775 3.792934 18 H 3.987198 4.862837 5.308459 4.621379 3.013281 19 H 4.396060 5.931241 6.034487 4.811987 2.614551 20 H 2.260406 4.394882 4.612698 3.984790 2.784866 16 17 18 19 20 16 C 0.000000 17 H 1.094729 0.000000 18 H 1.095612 1.773873 0.000000 19 H 1.101233 1.769634 1.768093 0.000000 20 H 2.178902 2.470173 3.084153 2.617129 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): 2.2989444 2.1103203 1.1843331 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 352.8950918847 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000047 0.000036 -0.000046 Rot= 1.000000 0.000006 0.000006 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) = -311.989149250 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.041232226 -0.023619563 -0.015359066 2 6 -0.000004160 0.000003143 -0.000001566 3 6 -0.000000115 0.000001192 0.000000132 4 6 -0.000002866 0.000000091 0.000003784 5 6 0.000000854 -0.000001855 -0.000005676 6 6 -0.041228327 0.023618199 0.015361286 7 6 -0.000002827 -0.000000932 -0.000000849 8 1 0.000000236 0.000000467 -0.000000175 9 1 0.000000259 0.000001160 0.000000499 10 1 -0.000000245 0.000000718 0.000000137 11 1 0.000001154 0.000000434 -0.000000466 12 1 0.000000289 0.000000108 0.000001318 13 1 0.000000679 -0.000001272 -0.000000516 14 1 0.000001750 -0.000000960 0.000000546 15 1 0.000000848 0.000000029 0.000001547 16 6 -0.000001069 0.000000633 -0.000000895 17 1 0.000000235 -0.000000022 -0.000000130 18 1 -0.000000011 -0.000000045 0.000000290 19 1 0.000000161 -0.000000051 0.000000397 20 1 0.000000927 -0.000001474 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.041232226 RMS 0.009117241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048730293 RMS 0.005447605 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -4.08D-08 DEPred=-4.00D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.71D-03 DXMaxT set to 1.04D+00 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00252 0.00349 0.00463 0.01679 Eigenvalues --- 0.02000 0.02123 0.02391 0.02825 0.04673 Eigenvalues --- 0.05119 0.06818 0.06868 0.06995 0.07059 Eigenvalues --- 0.10817 0.12117 0.12409 0.14383 0.15233 Eigenvalues --- 0.15651 0.15859 0.15982 0.16006 0.16054 Eigenvalues --- 0.16238 0.16417 0.16501 0.20656 0.21993 Eigenvalues --- 0.22673 0.26224 0.28328 0.29566 0.30821 Eigenvalues --- 0.31551 0.33333 0.33745 0.34014 0.34097 Eigenvalues --- 0.34165 0.34266 0.34400 0.34496 0.34883 Eigenvalues --- 0.34970 0.35030 0.35101 0.36801 0.46635 Eigenvalues --- 0.55266 0.59061 0.764001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.44595086D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.50103 -0.50103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00129825 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78062 0.00036 0.00004 0.00001 0.00005 2.78066 R2 4.06858 -0.04873 -0.00000 0.00000 -0.00000 4.06858 R3 2.86168 0.00000 0.00001 0.00000 0.00001 2.86169 R4 2.06180 -0.00000 -0.00000 0.00000 -0.00000 2.06180 R5 2.55413 -0.00070 0.00000 0.00000 0.00001 2.55414 R6 2.06737 0.00000 0.00000 0.00000 0.00001 2.06738 R7 2.74588 -0.00121 0.00000 -0.00000 0.00000 2.74588 R8 2.05770 0.00000 -0.00000 0.00000 0.00000 2.05770 R9 2.55416 -0.00070 -0.00001 0.00000 -0.00000 2.55415 R10 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 R11 2.78084 0.00036 -0.00004 0.00000 -0.00004 2.78080 R12 2.06741 0.00000 -0.00001 -0.00000 -0.00001 2.06740 R13 2.86173 -0.00000 -0.00001 -0.00000 -0.00001 2.86172 R14 2.06178 0.00000 0.00000 0.00000 0.00000 2.06179 R15 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 R16 2.08104 -0.00000 -0.00000 -0.00000 -0.00000 2.08104 R17 2.07037 0.00000 0.00000 -0.00000 0.00000 2.07037 R18 2.06874 0.00000 -0.00000 0.00000 -0.00000 2.06874 R19 2.07041 0.00000 0.00000 -0.00000 0.00000 2.07041 R20 2.08103 -0.00000 0.00000 0.00000 0.00000 2.08103 A1 2.03200 -0.00000 -0.00006 -0.00001 -0.00008 2.03192 A2 1.96304 0.00000 0.00003 0.00001 0.00004 1.96308 A3 1.96331 -0.00000 -0.00000 -0.00002 -0.00002 1.96329 A4 2.19811 -0.00210 0.00008 0.00001 0.00009 2.19821 A5 2.02702 0.00104 -0.00005 -0.00000 -0.00005 2.02697 A6 2.05700 0.00105 -0.00004 -0.00001 -0.00006 2.05694 A7 2.19176 -0.00379 0.00001 0.00000 0.00002 2.19178 A8 2.05749 0.00186 -0.00002 0.00000 -0.00002 2.05746 A9 2.01903 0.00189 -0.00000 -0.00000 -0.00001 2.01903 A10 2.19188 -0.00379 0.00001 -0.00001 -0.00000 2.19188 A11 2.01904 0.00189 -0.00001 0.00001 -0.00000 2.01903 A12 2.05729 0.00186 0.00002 0.00001 0.00002 2.05731 A13 2.19874 -0.00210 -0.00010 -0.00002 -0.00011 2.19863 A14 2.05669 0.00105 0.00004 0.00000 0.00004 2.05673 A15 2.02664 0.00104 0.00007 0.00001 0.00008 2.02672 A16 2.03152 0.00000 0.00006 0.00001 0.00007 2.03159 A17 1.96335 -0.00000 -0.00002 -0.00001 -0.00003 1.96332 A18 1.96321 0.00000 0.00003 -0.00001 0.00002 1.96323 A19 1.94912 0.00000 0.00001 -0.00000 0.00001 1.94913 A20 1.93147 -0.00000 -0.00001 -0.00000 -0.00001 1.93147 A21 1.94695 -0.00000 0.00000 -0.00001 -0.00000 1.94695 A22 1.87425 0.00000 -0.00000 0.00001 0.00000 1.87426 A23 1.88789 0.00000 -0.00001 0.00000 -0.00000 1.88789 A24 1.87075 0.00000 0.00000 0.00000 0.00000 1.87075 A25 1.94906 -0.00000 -0.00000 0.00000 -0.00000 1.94906 A26 1.94705 -0.00000 -0.00001 -0.00000 -0.00001 1.94704 A27 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A28 1.88783 0.00000 0.00001 0.00000 0.00001 1.88784 A29 1.87424 0.00000 0.00001 0.00000 0.00001 1.87425 A30 1.87078 -0.00000 -0.00001 0.00000 -0.00001 1.87078 D1 2.43813 -0.00008 -0.00122 0.00002 -0.00120 2.43693 D2 -0.65278 0.00008 -0.00098 0.00004 -0.00095 -0.65372 D3 -1.54298 -0.00008 -0.00126 -0.00001 -0.00127 -1.54425 D4 1.64929 0.00008 -0.00102 0.00002 -0.00101 1.64829 D5 3.11734 0.00000 -0.00006 0.00004 -0.00002 3.11732 D6 -1.05089 0.00000 -0.00006 0.00004 -0.00002 -1.05091 D7 1.03039 0.00000 -0.00007 0.00003 -0.00003 1.03035 D8 0.81539 -0.00000 -0.00003 0.00004 0.00001 0.81541 D9 2.93035 -0.00000 -0.00003 0.00005 0.00001 2.93037 D10 -1.27156 -0.00000 -0.00004 0.00004 -0.00000 -1.27156 D11 -0.24737 0.00021 0.00014 0.00002 0.00016 -0.24720 D12 3.08747 0.00024 0.00022 0.00002 0.00024 3.08771 D13 2.84277 0.00005 -0.00010 -0.00000 -0.00010 2.84266 D14 -0.10559 0.00007 -0.00002 0.00000 -0.00002 -0.10561 D15 -0.00219 0.00001 0.00082 -0.00002 0.00080 -0.00139 D16 -2.95379 0.00001 0.00071 -0.00002 0.00069 -2.95309 D17 2.94992 0.00001 0.00075 -0.00002 0.00072 2.95065 D18 -0.00167 0.00001 0.00064 -0.00003 0.00061 -0.00106 D19 0.24657 -0.00020 0.00008 0.00001 0.00009 0.24666 D20 -2.84208 -0.00004 -0.00015 0.00001 -0.00014 -2.84222 D21 -3.08878 -0.00021 0.00019 0.00001 0.00020 -3.08857 D22 0.10576 -0.00006 -0.00004 0.00001 -0.00002 0.10574 D23 -2.43148 0.00008 -0.00103 -0.00004 -0.00107 -2.43255 D24 1.54993 0.00008 -0.00112 -0.00002 -0.00114 1.54879 D25 0.65797 -0.00007 -0.00081 -0.00004 -0.00085 0.65712 D26 -1.64380 -0.00007 -0.00090 -0.00002 -0.00092 -1.64472 D27 -3.11783 0.00000 0.00008 0.00004 0.00012 -3.11771 D28 -1.03082 0.00000 0.00008 0.00004 0.00012 -1.03070 D29 1.05035 0.00000 0.00008 0.00004 0.00012 1.05047 D30 -0.81599 0.00000 0.00014 0.00002 0.00016 -0.81583 D31 1.27102 0.00000 0.00015 0.00002 0.00017 1.27118 D32 -2.93100 0.00000 0.00015 0.00002 0.00016 -2.93083 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-9.750876D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258496 0.100502 0.073488 2 6 0 -0.018961 0.543163 1.456194 3 6 0 1.174126 0.551469 2.091233 4 6 0 2.375062 -0.133006 1.643317 5 6 0 2.481599 -0.883464 0.524261 6 6 0 1.519446 -0.917303 -0.588634 7 6 0 1.230527 -2.277718 -1.187864 8 1 0 0.525472 -2.210412 -2.022624 9 1 0 2.154311 -2.736628 -1.573547 10 1 0 0.813923 -2.965155 -0.443419 11 1 0 1.733093 -0.163671 -1.348097 12 1 0 3.332357 -1.566866 0.446433 13 1 0 3.191743 -0.172492 2.362450 14 1 0 1.210403 0.955666 3.101671 15 1 0 -0.902626 0.848154 2.024502 16 6 0 -1.519898 -0.701792 -0.168212 17 1 0 -1.633021 -0.969041 -1.223774 18 1 0 -1.528505 -1.625547 0.420831 19 1 0 -2.410449 -0.122572 0.121857 20 1 0 -0.131602 0.906810 -0.650507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471463 0.000000 3 C 2.515367 1.351592 0.000000 4 C 3.074820 2.494707 1.453059 0.000000 5 C 2.946100 3.025982 2.494778 1.351600 0.000000 6 C 2.153000 2.946350 3.075422 2.515712 1.471536 7 C 3.076382 4.063205 4.331276 3.731667 2.537814 8 H 3.216926 4.469984 4.997255 4.601708 3.474744 9 H 4.072305 4.965830 5.020254 4.144369 2.818179 10 H 3.288697 4.075601 4.349811 3.848726 2.837426 11 H 2.461121 3.381325 3.557086 3.059677 2.141049 12 H 3.976610 4.086952 3.442480 2.098786 1.094022 13 H 4.149460 3.412049 2.160661 1.088889 2.094928 14 H 3.472587 2.095015 1.088887 2.160656 3.411947 15 H 2.186400 1.094010 2.098899 3.442560 4.086833 16 C 1.514341 2.537995 3.732763 4.333113 4.065034 17 H 2.171666 3.474792 4.602315 4.998390 4.471359 18 H 2.170902 2.837957 3.851475 4.354307 4.079500 19 H 2.164025 2.818310 4.145111 5.021560 4.967194 20 H 1.091055 2.140821 3.057503 3.553337 3.378458 6 7 8 9 10 6 C 0.000000 7 C 1.514358 0.000000 8 H 2.171737 1.094740 0.000000 9 H 2.164036 1.101239 1.769658 0.000000 10 H 2.170841 1.095594 1.773902 1.768065 0.000000 11 H 1.091050 2.178863 2.470320 2.616937 3.084093 12 H 2.186307 2.755708 3.793283 2.614661 3.014890 13 H 3.472782 4.569800 5.521865 4.810731 4.617997 14 H 4.149924 5.371712 6.062308 6.031721 5.300726 15 H 3.976399 4.963941 5.270059 5.928025 4.855770 16 C 3.075843 3.329875 3.146159 4.428920 3.262709 17 H 3.216230 3.148624 2.615006 4.194114 3.252839 18 H 3.287954 3.259675 3.245206 4.333034 2.833452 19 H 4.071912 4.429077 4.192554 5.526727 4.335480 20 H 2.461133 3.505048 3.468648 4.399095 3.991117 11 12 13 14 15 11 H 0.000000 12 H 2.783332 0.000000 13 H 3.986966 2.373852 0.000000 14 H 4.618068 4.232747 2.396851 0.000000 15 H 4.398321 5.124227 4.233177 2.374182 0.000000 16 C 3.501950 4.966942 5.374380 4.570978 2.755240 17 H 3.463352 5.272757 6.064144 5.522593 3.793016 18 H 3.988009 4.861284 5.306788 4.620733 3.013748 19 H 4.396748 5.930527 6.033846 4.811699 2.614554 20 H 2.260453 4.395606 4.613829 3.985247 2.784527 16 17 18 19 20 16 C 0.000000 17 H 1.094729 0.000000 18 H 1.095613 1.773879 0.000000 19 H 1.101234 1.769641 1.768090 0.000000 20 H 2.178893 2.470165 3.084142 2.617120 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): 2.2989714 2.1103235 1.1843440 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 352.8955504942 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= 1.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000026 0.000011 -0.000025 Rot= 1.000000 0.000003 0.000003 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) = -311.989149260 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.041239633 -0.023608928 -0.015356577 2 6 0.000000081 0.000000412 -0.000000256 3 6 -0.000000235 0.000000896 -0.000000498 4 6 -0.000000595 -0.000001590 0.000000990 5 6 0.000000156 0.000000532 -0.000001021 6 6 -0.041239852 0.023608745 0.015357939 7 6 0.000000096 -0.000000015 -0.000000768 8 1 0.000000192 0.000000366 -0.000000101 9 1 0.000000037 0.000000183 -0.000000201 10 1 0.000000001 0.000000090 -0.000000419 11 1 -0.000000092 0.000000629 0.000000116 12 1 0.000000144 0.000000034 -0.000000173 13 1 0.000000146 -0.000000402 -0.000000036 14 1 0.000000291 -0.000000626 0.000000293 15 1 0.000000212 -0.000000035 0.000000399 16 6 -0.000000301 -0.000000275 0.000000166 17 1 0.000000033 0.000000154 0.000000037 18 1 -0.000000217 0.000000094 -0.000000039 19 1 0.000000037 0.000000083 0.000000178 20 1 0.000000233 -0.000000346 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.041239852 RMS 0.009117637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048731850 RMS 0.005447778 Search for a local minimum. Step number 10 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 2 3 4 5 6 7 8 9 10 DE= -9.83D-09 DEPred=-9.75D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.37D-03 DXMaxT set to 1.04D+00 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00257 0.00347 0.00460 0.01682 Eigenvalues --- 0.02001 0.02118 0.02392 0.02814 0.04661 Eigenvalues --- 0.05052 0.06816 0.06868 0.06994 0.07056 Eigenvalues --- 0.10843 0.12111 0.12418 0.14389 0.15240 Eigenvalues --- 0.15492 0.15844 0.15982 0.16006 0.16060 Eigenvalues --- 0.16240 0.16411 0.16507 0.20561 0.21993 Eigenvalues --- 0.22597 0.26038 0.28240 0.29510 0.30835 Eigenvalues --- 0.31567 0.33328 0.33736 0.34014 0.34097 Eigenvalues --- 0.34165 0.34262 0.34378 0.34498 0.34880 Eigenvalues --- 0.34965 0.35029 0.35100 0.36793 0.46911 Eigenvalues --- 0.54049 0.59138 0.756271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.43364531D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.53508 -0.53508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069612 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000080 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 2.78066 0.00036 0.00002 -0.00001 0.00002 2.78068 R2 4.06858 -0.04873 -0.00000 0.00000 -0.00000 4.06858 R3 2.86169 0.00000 0.00001 0.00000 0.00001 2.86170 R4 2.06180 -0.00000 -0.00000 -0.00000 -0.00000 2.06179 R5 2.55414 -0.00070 0.00000 -0.00000 0.00000 2.55414 R6 2.06738 -0.00000 0.00000 0.00000 0.00000 2.06738 R7 2.74588 -0.00121 0.00000 -0.00001 -0.00000 2.74588 R8 2.05770 -0.00000 0.00000 0.00000 0.00000 2.05770 R9 2.55415 -0.00070 -0.00000 -0.00000 -0.00000 2.55415 R10 2.05770 0.00000 0.00000 -0.00000 0.00000 2.05770 R11 2.78080 0.00036 -0.00002 -0.00000 -0.00002 2.78078 R12 2.06740 0.00000 -0.00000 0.00000 -0.00000 2.06740 R13 2.86172 0.00000 -0.00000 0.00000 -0.00000 2.86172 R14 2.06179 0.00000 0.00000 -0.00000 0.00000 2.06179 R15 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 R16 2.08104 0.00000 -0.00000 0.00000 -0.00000 2.08104 R17 2.07037 -0.00000 0.00000 0.00000 0.00000 2.07037 R18 2.06874 0.00000 -0.00000 -0.00000 -0.00000 2.06874 R19 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R20 2.08103 0.00000 0.00000 0.00000 0.00000 2.08103 A1 2.03192 -0.00000 -0.00004 -0.00000 -0.00004 2.03188 A2 1.96308 0.00000 0.00002 0.00000 0.00002 1.96310 A3 1.96329 -0.00000 -0.00001 0.00000 -0.00001 1.96328 A4 2.19821 -0.00209 0.00005 0.00000 0.00006 2.19826 A5 2.02697 0.00104 -0.00003 -0.00000 -0.00003 2.02694 A6 2.05694 0.00105 -0.00003 0.00000 -0.00003 2.05691 A7 2.19178 -0.00379 0.00001 -0.00000 0.00001 2.19179 A8 2.05746 0.00186 -0.00001 -0.00000 -0.00002 2.05745 A9 2.01903 0.00189 -0.00000 0.00000 -0.00000 2.01903 A10 2.19188 -0.00379 -0.00000 -0.00001 -0.00001 2.19187 A11 2.01903 0.00189 -0.00000 0.00000 -0.00000 2.01903 A12 2.05731 0.00186 0.00001 0.00001 0.00002 2.05733 A13 2.19863 -0.00209 -0.00006 0.00000 -0.00006 2.19857 A14 2.05673 0.00105 0.00002 0.00000 0.00003 2.05676 A15 2.02672 0.00104 0.00004 -0.00001 0.00004 2.02675 A16 2.03159 -0.00000 0.00004 0.00000 0.00004 2.03163 A17 1.96332 -0.00000 -0.00002 -0.00001 -0.00002 1.96329 A18 1.96323 0.00000 0.00001 -0.00000 0.00001 1.96324 A19 1.94913 -0.00000 0.00000 -0.00000 0.00000 1.94913 A20 1.93147 -0.00000 -0.00000 0.00000 -0.00000 1.93146 A21 1.94695 0.00000 -0.00000 0.00001 0.00000 1.94695 A22 1.87426 0.00000 0.00000 -0.00000 -0.00000 1.87426 A23 1.88789 0.00000 -0.00000 -0.00000 -0.00001 1.88788 A24 1.87075 -0.00000 0.00000 -0.00000 -0.00000 1.87075 A25 1.94906 -0.00000 -0.00000 -0.00000 -0.00000 1.94906 A26 1.94704 0.00000 -0.00001 0.00000 -0.00000 1.94703 A27 1.93148 -0.00000 -0.00000 -0.00000 -0.00000 1.93147 A28 1.88784 -0.00000 0.00001 -0.00000 0.00001 1.88785 A29 1.87425 0.00000 0.00000 -0.00000 0.00000 1.87425 A30 1.87078 -0.00000 -0.00000 0.00000 -0.00000 1.87077 D1 2.43693 -0.00008 -0.00064 0.00004 -0.00061 2.43632 D2 -0.65372 0.00008 -0.00051 0.00004 -0.00047 -0.65419 D3 -1.54425 -0.00008 -0.00068 0.00004 -0.00063 -1.54488 D4 1.64829 0.00008 -0.00054 0.00004 -0.00050 1.64779 D5 3.11732 0.00000 -0.00001 0.00002 0.00001 3.11733 D6 -1.05091 0.00000 -0.00001 0.00003 0.00002 -1.05089 D7 1.03035 0.00000 -0.00002 0.00003 0.00001 1.03036 D8 0.81541 -0.00000 0.00001 0.00002 0.00002 0.81543 D9 2.93037 0.00000 0.00001 0.00002 0.00003 2.93040 D10 -1.27156 -0.00000 -0.00000 0.00002 0.00002 -1.27154 D11 -0.24720 0.00021 0.00009 -0.00002 0.00006 -0.24714 D12 3.08771 0.00023 0.00013 -0.00000 0.00012 3.08783 D13 2.84266 0.00005 -0.00006 -0.00002 -0.00008 2.84258 D14 -0.10561 0.00007 -0.00001 -0.00000 -0.00002 -0.10563 D15 -0.00139 0.00001 0.00043 -0.00001 0.00042 -0.00096 D16 -2.95309 0.00001 0.00037 0.00000 0.00037 -2.95272 D17 2.95065 0.00000 0.00039 -0.00002 0.00036 2.95101 D18 -0.00106 0.00000 0.00033 -0.00002 0.00031 -0.00075 D19 0.24666 -0.00021 0.00005 0.00002 0.00007 0.24673 D20 -2.84222 -0.00005 -0.00007 0.00002 -0.00006 -2.84228 D21 -3.08857 -0.00022 0.00011 0.00001 0.00012 -3.08845 D22 0.10574 -0.00006 -0.00001 0.00001 -0.00001 0.10573 D23 -2.43255 0.00008 -0.00057 -0.00006 -0.00063 -2.43319 D24 1.54879 0.00008 -0.00061 -0.00005 -0.00066 1.54813 D25 0.65712 -0.00008 -0.00045 -0.00006 -0.00051 0.65662 D26 -1.64472 -0.00008 -0.00049 -0.00005 -0.00054 -1.64526 D27 -3.11771 0.00000 0.00006 -0.00000 0.00006 -3.11765 D28 -1.03070 0.00000 0.00006 -0.00000 0.00006 -1.03064 D29 1.05047 0.00000 0.00006 -0.00000 0.00006 1.05053 D30 -0.81583 -0.00000 0.00009 -0.00001 0.00007 -0.81576 D31 1.27118 -0.00000 0.00009 -0.00001 0.00007 1.27126 D32 -2.93083 -0.00000 0.00009 -0.00001 0.00007 -2.93076 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-2.602632D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0004 ! ! R2 R(1,6) 2.153 -DE/DX = -0.0487 ! ! R3 R(1,16) 1.5143 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3516 -DE/DX = -0.0007 ! ! R6 R(2,15) 1.094 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4531 -DE/DX = -0.0012 ! ! R8 R(3,14) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3516 -DE/DX = -0.0007 ! ! R10 R(4,13) 1.0889 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4715 -DE/DX = 0.0004 ! ! R12 R(5,12) 1.094 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5144 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0911 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R16 R(7,9) 1.1012 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0956 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0947 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0956 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,16) 116.4205 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.476 -DE/DX = 0.0 ! ! A3 A(16,1,20) 112.4884 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.9479 -DE/DX = -0.0021 ! ! A5 A(1,2,15) 116.1369 -DE/DX = 0.001 ! ! A6 A(3,2,15) 117.8541 -DE/DX = 0.001 ! ! A7 A(2,3,4) 125.5798 -DE/DX = -0.0038 ! ! A8 A(2,3,14) 117.8841 -DE/DX = 0.0019 ! ! A9 A(4,3,14) 115.6817 -DE/DX = 0.0019 ! ! A10 A(3,4,5) 125.5854 -DE/DX = -0.0038 ! ! A11 A(3,4,13) 115.682 -DE/DX = 0.0019 ! ! A12 A(5,4,13) 117.8752 -DE/DX = 0.0019 ! ! A13 A(4,5,6) 125.9721 -DE/DX = -0.0021 ! ! A14 A(4,5,12) 117.8421 -DE/DX = 0.001 ! ! A15 A(6,5,12) 116.1223 -DE/DX = 0.001 ! ! A16 A(5,6,7) 116.4017 -DE/DX = 0.0 ! ! A17 A(5,6,11) 112.4898 -DE/DX = 0.0 ! ! A18 A(7,6,11) 112.485 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.6768 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.6648 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.552 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.3869 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.1679 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.1863 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.6729 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.557 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.6654 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.1653 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.3866 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.1875 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 139.6256 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -37.4557 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -88.4789 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 94.4398 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) 178.609 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -60.2126 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 59.0348 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 46.7193 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 167.8976 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -72.855 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -14.1638 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 176.9126 -DE/DX = 0.0002 ! ! D13 D(15,2,3,4) 162.8725 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -6.0511 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.0796 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -169.1999 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 169.0595 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.0608 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 14.1324 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) -162.8471 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -176.9622 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) 6.0583 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) -139.375 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 88.739 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 37.6504 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) -94.2356 -DE/DX = -0.0001 ! ! D27 D(5,6,7,8) -178.6317 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -59.0548 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 60.1874 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -46.7436 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 72.8333 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -167.9244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02602807 RMS(Int)= 0.00162237 Iteration 2 RMS(Cart)= 0.00008132 RMS(Int)= 0.00162175 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00162175 Iteration 1 RMS(Cart)= 0.00062742 RMS(Int)= 0.00003915 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00003961 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281499 0.111003 0.076688 2 6 0 -0.026678 0.547746 1.458175 3 6 0 1.170540 0.549377 2.087013 4 6 0 2.372291 -0.136322 1.639143 5 6 0 2.488599 -0.888414 0.521279 6 6 0 1.537886 -0.930273 -0.600653 7 6 0 1.261729 -2.293798 -1.198827 8 1 0 0.564653 -2.232384 -2.040711 9 1 0 2.191575 -2.749131 -1.574039 10 1 0 0.841213 -2.981236 -0.456586 11 1 0 1.755202 -0.177684 -1.360111 12 1 0 3.342605 -1.568678 0.452051 13 1 0 3.186250 -0.174772 2.361411 14 1 0 1.210271 0.951901 3.097989 15 1 0 -0.904580 0.855554 2.033850 16 6 0 -1.549295 -0.683964 -0.155613 17 1 0 -1.673804 -0.947167 -1.210911 18 1 0 -1.557124 -1.609583 0.430506 19 1 0 -2.434031 -0.101099 0.144765 20 1 0 -0.157299 0.919022 -0.645862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471117 0.000000 3 C 2.518332 1.352320 0.000000 4 C 3.089504 2.501149 1.454295 0.000000 5 C 2.978244 3.044165 2.501208 1.352327 0.000000 6 C 2.203000 2.978451 3.089960 2.518586 1.471170 7 C 3.129147 4.098051 4.346113 3.733916 2.537534 8 H 3.269681 4.507882 5.014319 4.604602 3.474424 9 H 4.125695 4.998436 5.032491 4.145355 2.817952 10 H 3.332688 4.107707 4.363895 3.850950 2.837253 11 H 2.509160 3.412342 3.571149 3.062357 2.140709 12 H 4.012027 4.104096 3.446321 2.098176 1.094020 13 H 4.162561 3.414787 2.159345 1.088889 2.093344 14 H 3.472858 2.093411 1.088888 2.159340 3.414720 15 H 2.184736 1.094011 2.098260 3.446374 4.104017 16 C 1.514345 2.537673 3.734703 4.347401 4.099337 17 H 2.171669 3.474451 4.605023 5.015093 4.508828 18 H 2.170903 2.837681 3.852956 4.367104 4.110498 19 H 2.164028 2.818048 4.145887 5.033402 4.999392 20 H 1.091054 2.140532 3.060784 3.568448 3.410252 6 7 8 9 10 6 C 0.000000 7 C 1.514356 0.000000 8 H 2.171737 1.094740 0.000000 9 H 2.164032 1.101238 1.769657 0.000000 10 H 2.170843 1.095595 1.773899 1.768065 0.000000 11 H 1.091051 2.178868 2.470308 2.616969 3.084095 12 H 2.184665 2.753406 3.790961 2.612160 3.012956 13 H 3.472998 4.568298 5.521342 4.806711 4.616985 14 H 4.162915 5.385150 6.079698 6.040566 5.314205 15 H 4.011911 5.006148 5.319404 5.966305 4.896022 16 C 3.128804 3.403192 3.227998 4.502327 3.329049 17 H 3.269197 3.229692 2.711280 4.280197 3.321408 18 H 3.332242 3.326982 3.316132 4.401081 2.901790 19 H 4.125446 4.502423 4.279111 5.600232 4.402731 20 H 2.509101 3.555506 3.521105 4.453545 4.030492 11 12 13 14 15 11 H 0.000000 12 H 2.781842 0.000000 13 H 3.987183 2.369194 0.000000 14 H 4.631151 4.230976 2.390906 0.000000 15 H 4.434072 5.139803 4.231283 2.369445 0.000000 16 C 3.553426 5.008259 5.387028 4.569155 2.753094 17 H 3.517449 5.321285 6.080970 5.521862 3.790776 18 H 4.028418 4.899947 5.318522 4.618997 3.012212 19 H 4.451988 5.968061 6.042062 4.807419 2.612096 20 H 2.317450 4.432087 4.628109 3.985943 2.782681 16 17 18 19 20 16 C 0.000000 17 H 1.094729 0.000000 18 H 1.095612 1.773882 0.000000 19 H 1.101235 1.769643 1.768089 0.000000 20 H 2.178890 2.470168 3.084140 2.617107 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): 2.2373859 2.1153554 1.1694994 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 351.5155286808 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-13362/557159/Gau-28195.chk" B after Tr= -0.001565 -0.001054 -0.002619 Rot= 1.000000 0.000014 -0.000007 -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) = -311.984381174 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.038964359 -0.021847383 -0.013578163 2 6 0.000462179 -0.000747673 -0.001307851 3 6 0.001120480 -0.000343048 -0.000486218 4 6 -0.000925025 0.000821435 0.000272976 5 6 -0.001411083 0.000324872 -0.000603694 6 6 -0.038143874 0.022283038 0.015128601 7 6 -0.000797479 0.000508171 0.000393254 8 1 -0.000066451 0.000060302 -0.000010582 9 1 0.000180887 -0.000018489 -0.000026542 10 1 0.000034845 -0.000022250 -0.000028146 11 1 -0.001690042 0.000984353 0.000517532 12 1 -0.000098376 -0.000442864 0.000256499 13 1 0.000013560 0.000055975 0.000074675 14 1 0.000076619 0.000020057 0.000051262 15 1 -0.000178082 -0.000397418 0.000284786 16 6 0.000889650 -0.000459656 -0.000231152 17 1 0.000059837 -0.000018617 -0.000063442 18 1 -0.000041174 0.000026146 0.000002900 19 1 -0.000093909 0.000138488 0.000077296 20 1 0.001643079 -0.000925437 -0.000723988 ------------------------------------------------------------------- Cartesian Forces: Max 0.038964359 RMS 0.008543365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049637777 RMS 0.005567070 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 --- 0.00094 0.00257 0.00347 0.00460 0.01682 Eigenvalues --- 0.02000 0.02118 0.02392 0.02813 0.04661 Eigenvalues --- 0.05052 0.06816 0.06868 0.06994 0.07056 Eigenvalues --- 0.10843 0.12112 0.12418 0.14388 0.15240 Eigenvalues --- 0.15494 0.15845 0.15982 0.16007 0.16060 Eigenvalues --- 0.16240 0.16411 0.16508 0.20558 0.21994 Eigenvalues --- 0.22598 0.26037 0.28238 0.29508 0.30835 Eigenvalues --- 0.31568 0.33328 0.33737 0.34014 0.34097 Eigenvalues --- 0.34165 0.34262 0.34378 0.34498 0.34880 Eigenvalues --- 0.34965 0.35030 0.35100 0.36792 0.46911 Eigenvalues --- 0.54046 0.59141 0.756271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.89277331D-04 EMin= 9.44918856D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05669721 RMS(Int)= 0.00157382 Iteration 2 RMS(Cart)= 0.00223498 RMS(Int)= 0.00020811 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00020810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020810 Iteration 1 RMS(Cart)= 0.00004742 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78001 -0.00088 0.00000 -0.02128 -0.02123 2.75877 R2 4.16307 -0.04964 0.00000 0.00000 0.00000 4.16307 R3 2.86170 -0.00048 0.00000 -0.00286 -0.00286 2.85884 R4 2.06179 -0.00002 0.00000 -0.00345 -0.00345 2.05835 R5 2.55552 -0.00050 0.00000 0.00743 0.00733 2.56284 R6 2.06738 0.00018 0.00000 0.00054 0.00054 2.06792 R7 2.74822 -0.00231 0.00000 -0.01515 -0.01532 2.73290 R8 2.05770 0.00006 0.00000 0.00025 0.00025 2.05795 R9 2.55553 -0.00051 0.00000 0.00793 0.00783 2.56336 R10 2.05770 0.00006 0.00000 0.00025 0.00025 2.05795 R11 2.78011 -0.00088 0.00000 -0.01922 -0.01918 2.76093 R12 2.06740 0.00018 0.00000 0.00082 0.00082 2.06822 R13 2.86172 -0.00049 0.00000 -0.00355 -0.00355 2.85817 R14 2.06179 -0.00002 0.00000 -0.00330 -0.00330 2.05849 R15 2.06876 0.00005 0.00000 -0.00027 -0.00027 2.06849 R16 2.08104 0.00017 0.00000 0.00080 0.00080 2.08184 R17 2.07037 -0.00002 0.00000 -0.00002 -0.00002 2.07035 R18 2.06874 0.00006 0.00000 -0.00004 -0.00004 2.06870 R19 2.07041 -0.00002 0.00000 -0.00010 -0.00010 2.07030 R20 2.08103 0.00017 0.00000 0.00050 0.00050 2.08154 A1 2.03188 0.00076 0.00000 0.01513 0.01481 2.04669 A2 1.96310 0.00021 0.00000 0.00996 0.00956 1.97266 A3 1.96328 0.00013 0.00000 0.00981 0.00943 1.97271 A4 2.20233 -0.00237 0.00000 -0.00216 -0.00250 2.19983 A5 2.02492 0.00122 0.00000 0.00493 0.00504 2.02996 A6 2.05488 0.00114 0.00000 -0.00344 -0.00333 2.05155 A7 2.19913 -0.00368 0.00000 -0.00767 -0.00878 2.19035 A8 2.05385 0.00188 0.00000 -0.00228 -0.00258 2.05126 A9 2.01537 0.00179 0.00000 -0.00003 -0.00034 2.01503 A10 2.19921 -0.00369 0.00000 -0.00824 -0.00922 2.18999 A11 2.01538 0.00179 0.00000 -0.00017 -0.00035 2.01503 A12 2.05373 0.00188 0.00000 -0.00039 -0.00057 2.05316 A13 2.20264 -0.00239 0.00000 0.00086 0.00053 2.20317 A14 2.05472 0.00115 0.00000 -0.00481 -0.00469 2.05003 A15 2.02473 0.00123 0.00000 0.00324 0.00335 2.02808 A16 2.03163 0.00078 0.00000 0.01525 0.01498 2.04661 A17 1.96329 0.00021 0.00000 0.00983 0.00950 1.97279 A18 1.96324 0.00013 0.00000 0.00721 0.00687 1.97011 A19 1.94913 -0.00008 0.00000 -0.00126 -0.00126 1.94787 A20 1.93146 -0.00010 0.00000 0.00233 0.00233 1.93380 A21 1.94695 0.00008 0.00000 0.00150 0.00150 1.94845 A22 1.87426 0.00008 0.00000 -0.00077 -0.00077 1.87349 A23 1.88788 0.00001 0.00000 -0.00164 -0.00164 1.88624 A24 1.87075 0.00000 0.00000 -0.00028 -0.00028 1.87047 A25 1.94906 -0.00007 0.00000 -0.00051 -0.00051 1.94855 A26 1.94703 0.00007 0.00000 0.00046 0.00045 1.94749 A27 1.93147 -0.00010 0.00000 0.00166 0.00165 1.93313 A28 1.88785 0.00001 0.00000 -0.00110 -0.00110 1.88675 A29 1.87425 0.00008 0.00000 -0.00102 -0.00102 1.87323 A30 1.87077 0.00001 0.00000 0.00045 0.00045 1.87122 D1 2.43647 -0.00016 0.00000 0.09153 0.09144 2.52791 D2 -0.65434 0.00005 0.00000 0.10781 0.10778 -0.54657 D3 -1.54473 0.00103 0.00000 0.13174 0.13177 -1.41297 D4 1.64764 0.00124 0.00000 0.14801 0.14811 1.79575 D5 3.11733 0.00062 0.00000 0.01741 0.01747 3.13479 D6 -1.05089 0.00064 0.00000 0.01596 0.01602 -1.03487 D7 1.03036 0.00063 0.00000 0.01792 0.01798 1.04834 D8 0.81543 -0.00060 0.00000 -0.02287 -0.02292 0.79251 D9 2.93040 -0.00058 0.00000 -0.02432 -0.02437 2.90602 D10 -1.27154 -0.00059 0.00000 -0.02236 -0.02241 -1.29395 D11 -0.24754 0.00046 0.00000 -0.08375 -0.08368 -0.33122 D12 3.08740 0.00031 0.00000 -0.01943 -0.01946 3.06794 D13 2.84249 0.00024 0.00000 -0.10005 -0.09998 2.74251 D14 -0.10575 0.00010 0.00000 -0.03574 -0.03576 -0.14151 D15 -0.00097 0.00001 0.00000 0.00936 0.00936 0.00839 D16 -2.95273 -0.00016 0.00000 0.06490 0.06486 -2.88787 D17 2.95101 0.00017 0.00000 -0.05391 -0.05388 2.89713 D18 -0.00075 0.00000 0.00000 0.00163 0.00162 0.00087 D19 0.24712 -0.00045 0.00000 0.07905 0.07900 0.32612 D20 -2.84219 -0.00024 0.00000 0.09583 0.09578 -2.74641 D21 -3.08803 -0.00031 0.00000 0.02241 0.02241 -3.06561 D22 0.10585 -0.00009 0.00000 0.03920 0.03919 0.14504 D23 -2.43334 0.00016 0.00000 -0.11127 -0.11118 -2.54451 D24 1.54798 -0.00103 0.00000 -0.14756 -0.14759 1.40038 D25 0.65676 -0.00005 0.00000 -0.12802 -0.12798 0.52878 D26 -1.64511 -0.00124 0.00000 -0.16430 -0.16440 -1.80951 D27 -3.11765 -0.00062 0.00000 -0.01666 -0.01670 -3.13435 D28 -1.03064 -0.00063 0.00000 -0.01689 -0.01693 -1.04757 D29 1.05053 -0.00064 0.00000 -0.01472 -0.01475 1.03578 D30 -0.81576 0.00060 0.00000 0.02083 0.02087 -0.79488 D31 1.27126 0.00059 0.00000 0.02060 0.02064 1.29189 D32 -2.93076 0.00058 0.00000 0.02277 0.02281 -2.90794 Item Value Threshold Converged? Maximum Force 0.001236 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.162981 0.001800 NO RMS Displacement 0.056673 0.001200 NO Predicted change in Energy=-4.741316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285695 0.092469 0.097463 2 6 0 -0.023630 0.531194 1.464977 3 6 0 1.192070 0.598164 2.062355 4 6 0 2.383097 -0.094334 1.622631 5 6 0 2.466306 -0.908323 0.540728 6 6 0 1.531546 -0.951624 -0.581295 7 6 0 1.284385 -2.297508 -1.225572 8 1 0 0.577317 -2.222217 -2.057757 9 1 0 2.220659 -2.716845 -1.627074 10 1 0 0.887297 -3.022689 -0.506727 11 1 0 1.701721 -0.158768 -1.308627 12 1 0 3.272953 -1.647879 0.526464 13 1 0 3.198063 -0.128241 2.344187 14 1 0 1.236452 1.013207 3.068203 15 1 0 -0.900763 0.769308 2.074426 16 6 0 -1.567732 -0.671015 -0.151804 17 1 0 -1.674263 -0.948180 -1.205471 18 1 0 -1.614354 -1.586927 0.447510 19 1 0 -2.444280 -0.060552 0.117092 20 1 0 -0.102646 0.870857 -0.642149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459881 0.000000 3 C 2.510043 1.356197 0.000000 4 C 3.079526 2.491680 1.446186 0.000000 5 C 2.961685 3.020964 2.491692 1.356472 0.000000 6 C 2.203000 2.967246 3.083176 2.513439 1.461023 7 C 3.150804 4.117221 4.382226 3.764758 2.539013 8 H 3.278343 4.511326 5.030685 4.618872 3.470839 9 H 4.141025 5.014715 5.065488 4.179059 2.833807 10 H 3.383071 4.165031 4.450129 3.917505 2.839186 11 H 2.447454 3.338527 3.492307 3.010100 2.136946 12 H 3.984574 4.061603 3.425455 2.099268 1.094452 13 H 4.151271 3.403993 2.152000 1.089019 2.096774 14 H 3.462656 2.095347 1.089019 2.152004 3.404842 15 H 2.178257 1.094299 2.099853 3.425453 4.062490 16 C 1.512832 2.538413 3.758966 4.369237 4.099924 17 H 2.169956 3.470508 4.613646 5.018902 4.493897 18 H 2.169848 2.837619 3.906196 4.425874 4.137750 19 H 2.164091 2.833109 4.176242 5.056813 5.001204 20 H 1.089230 2.135789 3.010813 3.498534 3.341287 6 7 8 9 10 6 C 0.000000 7 C 1.512477 0.000000 8 H 2.169078 1.094598 0.000000 9 H 2.164379 1.101661 1.769384 0.000000 10 H 2.170237 1.095584 1.772720 1.768212 0.000000 11 H 1.089307 2.180659 2.466435 2.629537 3.083565 12 H 2.178164 2.728745 3.778163 2.624450 2.940908 13 H 3.466076 4.594678 5.534452 4.840155 4.673883 14 H 4.155296 5.422143 6.097368 6.076807 5.402823 15 H 3.991315 5.007017 5.311203 5.966376 4.923287 16 C 3.141454 3.454422 3.261919 4.551236 3.418115 17 H 3.266010 3.251874 2.723816 4.298412 3.369483 18 H 3.370273 3.421523 3.388713 4.504214 3.038131 19 H 4.133879 4.550787 4.304975 5.644437 4.501423 20 H 2.448617 3.507531 3.468920 4.386278 4.019705 11 12 13 14 15 11 H 0.000000 12 H 2.837919 0.000000 13 H 3.947534 2.370448 0.000000 14 H 4.554849 4.205847 2.382230 0.000000 15 H 4.367986 5.065459 4.204609 2.369550 0.000000 16 C 3.505704 4.984630 5.407160 4.590044 2.734133 17 H 3.468584 5.288111 6.083743 5.530244 3.782300 18 H 4.014973 4.888324 5.374431 4.664314 2.950918 19 H 4.385390 5.947600 6.066348 4.838369 2.627218 20 H 2.181757 4.370853 4.561917 3.947172 2.833211 16 17 18 19 20 16 C 0.000000 17 H 1.094707 0.000000 18 H 1.095557 1.773113 0.000000 19 H 1.101502 1.769176 1.768551 0.000000 20 H 2.182725 2.469050 3.084367 2.631962 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): 2.2382504 2.1100973 1.1619279 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 351.7255948052 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-13362/557159/Gau-28195.chk" B after Tr= -0.001939 -0.001332 -0.000356 Rot= 0.999997 0.002081 -0.001149 -0.000620 Ang= 0.28 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) = -311.984909554 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.033290845 -0.018821976 -0.011956216 2 6 -0.001742013 0.000088798 -0.001912426 3 6 0.001556985 -0.000524876 0.001291690 4 6 -0.000672219 0.000978541 0.001130186 5 6 -0.000093576 -0.001388600 -0.002832797 6 6 -0.031494131 0.020267066 0.013917527 7 6 -0.000627058 -0.000316320 0.000153561 8 1 -0.000124916 -0.000013194 -0.000086141 9 1 -0.000140023 0.000236450 0.000052813 10 1 0.000008719 -0.000009951 0.000030858 11 1 -0.000608566 0.000143893 0.000380468 12 1 -0.000213091 0.000005307 0.000222197 13 1 0.000066594 0.000160066 -0.000065727 14 1 0.000222524 0.000243140 -0.000028661 15 1 0.000122740 -0.000331491 0.000085470 16 6 -0.000107500 -0.000042187 -0.000119279 17 1 0.000075306 -0.000057462 -0.000043530 18 1 -0.000015073 0.000042525 0.000017223 19 1 0.000010819 -0.000056719 -0.000037970 20 1 0.000483633 -0.000603009 -0.000199247 ------------------------------------------------------------------- Cartesian Forces: Max 0.033290845 RMS 0.007334571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040589822 RMS 0.004570358 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= -5.28D-04 DEPred=-4.74D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.7549D+00 1.2975D+00 Trust test= 1.11D+00 RLast= 4.32D-01 DXMaxT set to 1.30D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00254 0.00356 0.00460 0.01677 Eigenvalues --- 0.02012 0.02168 0.02424 0.02848 0.04288 Eigenvalues --- 0.04664 0.06814 0.06870 0.06980 0.07041 Eigenvalues --- 0.10846 0.12009 0.12618 0.14341 0.15229 Eigenvalues --- 0.15459 0.15836 0.15960 0.15982 0.16046 Eigenvalues --- 0.16228 0.16398 0.16520 0.20591 0.22030 Eigenvalues --- 0.22527 0.26088 0.28180 0.29419 0.30749 Eigenvalues --- 0.31318 0.33332 0.33735 0.34013 0.34096 Eigenvalues --- 0.34166 0.34263 0.34390 0.34505 0.34879 Eigenvalues --- 0.34972 0.35034 0.35104 0.36907 0.47123 Eigenvalues --- 0.54317 0.60504 0.764641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.41704034D-04 EMin= 9.56715627D-04 Quartic linear search produced a step of 0.32268. Iteration 1 RMS(Cart)= 0.05800167 RMS(Int)= 0.00109171 Iteration 2 RMS(Cart)= 0.00179540 RMS(Int)= 0.00014407 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00014406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014406 Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75877 -0.00011 -0.00685 -0.00719 -0.01400 2.74478 R2 4.16307 -0.04059 0.00000 0.00000 -0.00000 4.16307 R3 2.85884 0.00012 -0.00092 0.00009 -0.00083 2.85801 R4 2.05835 -0.00021 -0.00111 -0.00125 -0.00236 2.05598 R5 2.56284 0.00198 0.00236 0.00562 0.00789 2.57073 R6 2.06792 -0.00012 0.00018 -0.00072 -0.00055 2.06738 R7 2.73290 -0.00086 -0.00494 -0.00195 -0.00706 2.72584 R8 2.05795 0.00008 0.00008 0.00020 0.00028 2.05823 R9 2.56336 0.00073 0.00253 0.00485 0.00728 2.57064 R10 2.05795 0.00000 0.00008 0.00006 0.00014 2.05809 R11 2.76093 -0.00184 -0.00619 -0.00664 -0.01278 2.74815 R12 2.06822 -0.00016 0.00026 -0.00059 -0.00032 2.06789 R13 2.85817 0.00017 -0.00115 0.00157 0.00042 2.85859 R14 2.05849 -0.00024 -0.00106 -0.00160 -0.00267 2.05583 R15 2.06849 0.00015 -0.00009 0.00032 0.00024 2.06873 R16 2.08184 -0.00023 0.00026 -0.00054 -0.00028 2.08156 R17 2.07035 0.00002 -0.00001 -0.00006 -0.00007 2.07029 R18 2.06870 0.00005 -0.00001 0.00006 0.00004 2.06874 R19 2.07030 -0.00003 -0.00003 -0.00010 -0.00013 2.07017 R20 2.08154 -0.00005 0.00016 -0.00046 -0.00029 2.08124 A1 2.04669 0.00033 0.00478 0.00676 0.01132 2.05801 A2 1.97266 0.00022 0.00308 0.00205 0.00486 1.97752 A3 1.97271 -0.00017 0.00304 0.00059 0.00336 1.97608 A4 2.19983 -0.00120 -0.00081 -0.00380 -0.00490 2.19493 A5 2.02996 0.00064 0.00163 0.00372 0.00546 2.03542 A6 2.05155 0.00053 -0.00107 0.00000 -0.00095 2.05060 A7 2.19035 -0.00277 -0.00283 0.00013 -0.00342 2.18693 A8 2.05126 0.00147 -0.00083 0.00226 0.00147 2.05274 A9 2.01503 0.00130 -0.00011 -0.00011 -0.00016 2.01487 A10 2.18999 -0.00346 -0.00298 0.00136 -0.00233 2.18765 A11 2.01503 0.00166 -0.00011 -0.00035 -0.00042 2.01461 A12 2.05316 0.00177 -0.00018 -0.00150 -0.00164 2.05152 A13 2.20317 -0.00369 0.00017 -0.00133 -0.00155 2.20162 A14 2.05003 0.00170 -0.00151 -0.00164 -0.00313 2.04690 A15 2.02808 0.00197 0.00108 0.00174 0.00284 2.03093 A16 2.04661 0.00083 0.00483 0.00094 0.00559 2.05220 A17 1.97279 -0.00019 0.00306 0.00571 0.00856 1.98135 A18 1.97011 0.00006 0.00222 0.00220 0.00418 1.97430 A19 1.94787 0.00005 -0.00041 -0.00020 -0.00061 1.94727 A20 1.93380 -0.00021 0.00075 0.00054 0.00129 1.93509 A21 1.94845 0.00002 0.00048 -0.00054 -0.00006 1.94839 A22 1.87349 0.00005 -0.00025 -0.00049 -0.00074 1.87275 A23 1.88624 -0.00001 -0.00053 0.00028 -0.00025 1.88599 A24 1.87047 0.00010 -0.00009 0.00044 0.00035 1.87082 A25 1.94855 -0.00008 -0.00016 -0.00051 -0.00068 1.94787 A26 1.94749 -0.00001 0.00015 0.00048 0.00063 1.94811 A27 1.93313 0.00009 0.00053 0.00083 0.00136 1.93449 A28 1.88675 0.00001 -0.00035 -0.00063 -0.00098 1.88577 A29 1.87323 0.00002 -0.00033 -0.00046 -0.00079 1.87244 A30 1.87122 -0.00003 0.00014 0.00026 0.00040 1.87162 D1 2.52791 -0.00008 0.02950 0.05029 0.07972 2.60763 D2 -0.54657 0.00031 0.03478 0.05182 0.08658 -0.45999 D3 -1.41297 0.00025 0.04252 0.06093 0.10347 -1.30950 D4 1.79575 0.00065 0.04779 0.06246 0.11032 1.90607 D5 3.13479 0.00032 0.00564 0.02044 0.02611 -3.12228 D6 -1.03487 0.00027 0.00517 0.01961 0.02482 -1.01006 D7 1.04834 0.00029 0.00580 0.02081 0.02664 1.07498 D8 0.79251 -0.00018 -0.00740 0.00916 0.00173 0.79424 D9 2.90602 -0.00023 -0.00786 0.00834 0.00044 2.90646 D10 -1.29395 -0.00022 -0.00723 0.00953 0.00226 -1.29168 D11 -0.33122 0.00068 -0.02700 -0.00350 -0.03046 -0.36168 D12 3.06794 0.00042 -0.00628 -0.01440 -0.02065 3.04729 D13 2.74251 0.00028 -0.03226 -0.00492 -0.03715 2.70536 D14 -0.14151 0.00002 -0.01154 -0.01582 -0.02734 -0.16886 D15 0.00839 0.00015 0.00302 -0.03524 -0.03220 -0.02381 D16 -2.88787 -0.00004 0.02093 -0.03264 -0.01172 -2.89959 D17 2.89713 0.00044 -0.01738 -0.02423 -0.04159 2.85554 D18 0.00087 0.00026 0.00052 -0.02163 -0.02111 -0.02024 D19 0.32612 -0.00021 0.02549 -0.00474 0.02073 0.34686 D20 -2.74641 0.00012 0.03091 0.01744 0.04830 -2.69811 D21 -3.06561 -0.00006 0.00723 -0.00723 0.00001 -3.06561 D22 0.14504 0.00027 0.01265 0.01495 0.02757 0.17261 D23 -2.54451 0.00066 -0.03587 0.05163 0.01585 -2.52866 D24 1.40038 -0.00013 -0.04763 0.04073 -0.00691 1.39347 D25 0.52878 0.00033 -0.04130 0.02958 -0.01170 0.51708 D26 -1.80951 -0.00046 -0.05305 0.01868 -0.03446 -1.84397 D27 -3.13435 -0.00036 -0.00539 -0.02204 -0.02745 3.12139 D28 -1.04757 -0.00040 -0.00546 -0.02244 -0.02792 -1.07549 D29 1.03578 -0.00040 -0.00476 -0.02187 -0.02665 1.00912 D30 -0.79488 0.00032 0.00674 -0.00962 -0.00286 -0.79775 D31 1.29189 0.00027 0.00666 -0.01001 -0.00333 1.28856 D32 -2.90794 0.00028 0.00736 -0.00945 -0.00207 -2.91001 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.233389 0.001800 NO RMS Displacement 0.057878 0.001200 NO Predicted change in Energy=-1.263461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284796 0.089679 0.110827 2 6 0 -0.029794 0.483053 1.485566 3 6 0 1.194853 0.586111 2.068862 4 6 0 2.398063 -0.056890 1.600350 5 6 0 2.480643 -0.881823 0.521860 6 6 0 1.527422 -0.959375 -0.573686 7 6 0 1.279840 -2.317613 -1.191876 8 1 0 0.533087 -2.266146 -1.990707 9 1 0 2.204347 -2.722317 -1.633279 10 1 0 0.931890 -3.042642 -0.447907 11 1 0 1.649404 -0.169808 -1.312079 12 1 0 3.291587 -1.616499 0.513311 13 1 0 3.229361 -0.063046 2.303936 14 1 0 1.239251 0.979608 3.083494 15 1 0 -0.906410 0.645804 2.119529 16 6 0 -1.577098 -0.636188 -0.189850 17 1 0 -1.654106 -0.899991 -1.249525 18 1 0 -1.668734 -1.556921 0.396619 19 1 0 -2.446521 -0.005791 0.054421 20 1 0 -0.053784 0.870893 -0.610309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452472 0.000000 3 C 2.503938 1.360373 0.000000 4 C 3.072115 2.489819 1.442451 0.000000 5 C 2.959800 3.015611 2.490241 1.360322 0.000000 6 C 2.203000 2.957371 3.079317 2.509767 1.454258 7 C 3.152806 4.089936 4.367064 3.762688 2.537777 8 H 3.261180 4.467595 5.005338 4.610275 3.467321 9 H 4.140660 4.999297 5.066618 4.195042 2.847521 10 H 3.406456 4.134450 4.423926 3.906371 2.829880 11 H 2.415187 3.327575 3.494109 3.009233 2.135710 12 H 3.982908 4.047835 3.415776 2.100576 1.094282 13 H 4.145160 3.404415 2.148461 1.089095 2.099231 14 H 3.457085 2.100098 1.089169 2.148695 3.401169 15 H 2.174985 1.094008 2.102722 3.418021 4.044542 16 C 1.512393 2.540447 3.778823 4.397988 4.127000 17 H 2.169105 3.468707 4.619173 5.025204 4.498253 18 H 2.169851 2.834330 3.948306 4.498655 4.205802 19 H 2.164567 2.850915 4.203323 5.085518 5.026219 20 H 1.087979 2.131593 2.969538 3.429190 3.282855 6 7 8 9 10 6 C 0.000000 7 C 1.512701 0.000000 8 H 2.168939 1.094723 0.000000 9 H 2.165393 1.101514 1.768885 0.000000 10 H 2.170363 1.095548 1.772631 1.768293 0.000000 11 H 1.087897 2.182680 2.470087 2.631811 3.084605 12 H 2.173857 2.728800 3.781728 2.648164 2.919931 13 H 3.461317 4.593953 5.528788 4.860456 4.661438 14 H 4.149418 5.399269 6.064742 6.073187 5.361320 15 H 3.969074 4.952468 5.238859 5.924914 4.855482 16 C 3.144809 3.463141 3.217566 4.553542 3.486063 17 H 3.253060 3.258990 2.683196 4.284366 3.452668 18 H 3.393224 3.434540 3.324206 4.525416 3.111886 19 H 4.134739 4.558898 4.262607 5.644326 4.570389 20 H 2.418974 3.504760 3.477201 4.365407 4.039019 11 12 13 14 15 11 H 0.000000 12 H 2.849865 0.000000 13 H 3.947560 2.371376 0.000000 14 H 4.561847 4.190190 2.378104 0.000000 15 H 4.355840 5.032011 4.200129 2.375819 0.000000 16 C 3.447785 5.015929 5.445136 4.610574 2.725170 17 H 3.383823 5.299137 6.097197 5.538904 3.781409 18 H 3.981680 4.962052 5.464509 4.702090 2.898543 19 H 4.320976 5.977529 6.105672 4.871469 2.657289 20 H 2.115748 4.317540 4.488219 3.915091 2.868737 16 17 18 19 20 16 C 0.000000 17 H 1.094730 0.000000 18 H 1.095487 1.772445 0.000000 19 H 1.101347 1.768557 1.768631 0.000000 20 H 2.183704 2.470963 3.084842 2.633559 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): 2.2442830 2.1074690 1.1611234 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 351.9444189471 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-13362/557159/Gau-28195.chk" B after Tr= -0.000298 -0.000946 0.000857 Rot= 1.000000 0.000360 -0.000387 -0.000541 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) = -311.985014190 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.030700799 -0.017095117 -0.010737140 2 6 -0.001318235 0.000302110 -0.000636753 3 6 0.000688194 -0.000305708 0.000477305 4 6 -0.000120963 0.000793394 0.000903947 5 6 -0.000345580 -0.000792302 -0.000975215 6 6 -0.029794872 0.017608418 0.011072862 7 6 0.000169365 -0.000309982 -0.000176599 8 1 -0.000038642 0.000019971 -0.000029425 9 1 -0.000084277 0.000079832 -0.000038106 10 1 0.000003885 0.000105236 0.000048341 11 1 0.000088037 -0.000207408 -0.000051989 12 1 -0.000090940 0.000006072 0.000185930 13 1 0.000056820 0.000043617 -0.000057115 14 1 0.000131040 0.000062928 -0.000083004 15 1 0.000127758 -0.000058426 0.000103806 16 6 -0.000107086 -0.000137735 -0.000001436 17 1 0.000045618 -0.000039825 -0.000035774 18 1 0.000000199 -0.000015992 0.000036934 19 1 0.000107768 -0.000012064 -0.000082298 20 1 -0.000218886 -0.000047019 0.000075727 ------------------------------------------------------------------- Cartesian Forces: Max 0.030700799 RMS 0.006679718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035460377 RMS 0.003976506 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 2 3 DE= -1.05D-04 DEPred=-1.26D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.1821D+00 6.9660D-01 Trust test= 8.28D-01 RLast= 2.32D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 Eigenvalues --- 0.00128 0.00256 0.00365 0.00460 0.01696 Eigenvalues --- 0.02019 0.02058 0.02433 0.02859 0.04041 Eigenvalues --- 0.04646 0.06817 0.06873 0.06970 0.07032 Eigenvalues --- 0.11065 0.11997 0.12732 0.14421 0.15177 Eigenvalues --- 0.15453 0.15797 0.15930 0.15980 0.16049 Eigenvalues --- 0.16229 0.16394 0.16517 0.20589 0.22043 Eigenvalues --- 0.22391 0.26113 0.27511 0.29186 0.30700 Eigenvalues --- 0.31176 0.33327 0.33741 0.34014 0.34097 Eigenvalues --- 0.34168 0.34259 0.34375 0.34495 0.34884 Eigenvalues --- 0.34980 0.35038 0.35104 0.36907 0.48205 Eigenvalues --- 0.53773 0.58097 0.810011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.84841447D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83717 0.16283 Iteration 1 RMS(Cart)= 0.07121133 RMS(Int)= 0.00133691 Iteration 2 RMS(Cart)= 0.00249636 RMS(Int)= 0.00010378 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00010377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010377 Iteration 1 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74478 -0.00038 0.00228 -0.00618 -0.00386 2.74092 R2 4.16307 -0.03546 0.00000 0.00000 -0.00000 4.16307 R3 2.85801 0.00008 0.00014 0.00103 0.00116 2.85917 R4 2.05598 -0.00013 0.00038 -0.00198 -0.00160 2.05438 R5 2.57073 -0.00003 -0.00128 0.00646 0.00509 2.57582 R6 2.06738 -0.00005 0.00009 -0.00011 -0.00002 2.06735 R7 2.72584 -0.00098 0.00115 -0.00443 -0.00343 2.72241 R8 2.05823 -0.00005 -0.00005 0.00004 -0.00001 2.05822 R9 2.57064 0.00095 -0.00118 0.00583 0.00456 2.57519 R10 2.05809 0.00001 -0.00002 0.00012 0.00010 2.05819 R11 2.74815 0.00044 0.00208 -0.01086 -0.00874 2.73941 R12 2.06789 -0.00007 0.00005 -0.00086 -0.00081 2.06708 R13 2.85859 0.00017 -0.00007 0.00041 0.00034 2.85893 R14 2.05583 -0.00011 0.00043 -0.00164 -0.00121 2.05462 R15 2.06873 0.00005 -0.00004 0.00016 0.00012 2.06885 R16 2.08156 -0.00009 0.00005 -0.00067 -0.00062 2.08094 R17 2.07029 -0.00004 0.00001 -0.00002 -0.00001 2.07028 R18 2.06874 0.00004 -0.00001 0.00005 0.00005 2.06879 R19 2.07017 0.00003 0.00002 -0.00008 -0.00006 2.07011 R20 2.08124 -0.00011 0.00005 -0.00031 -0.00026 2.08098 A1 2.05801 0.00024 -0.00184 0.00111 -0.00072 2.05730 A2 1.97752 -0.00002 -0.00079 0.00595 0.00518 1.98271 A3 1.97608 -0.00012 -0.00055 -0.00020 -0.00073 1.97535 A4 2.19493 -0.00260 0.00080 0.00321 0.00366 2.19859 A5 2.03542 0.00143 -0.00089 0.00006 -0.00080 2.03462 A6 2.05060 0.00113 0.00016 -0.00491 -0.00472 2.04588 A7 2.18693 -0.00331 0.00056 -0.00064 -0.00055 2.18637 A8 2.05274 0.00168 -0.00024 -0.00044 -0.00046 2.05228 A9 2.01487 0.00155 0.00003 -0.00051 -0.00026 2.01461 A10 2.18765 -0.00243 0.00038 -0.00153 -0.00161 2.18605 A11 2.01461 0.00118 0.00007 -0.00062 -0.00032 2.01429 A12 2.05152 0.00119 0.00027 0.00039 0.00089 2.05241 A13 2.20162 -0.00073 0.00025 -0.00705 -0.00703 2.19458 A14 2.04690 0.00022 0.00051 0.00024 0.00088 2.04778 A15 2.03093 0.00051 -0.00046 0.00701 0.00668 2.03760 A16 2.05220 0.00004 -0.00091 0.00810 0.00718 2.05938 A17 1.98135 0.00006 -0.00139 0.00228 0.00087 1.98222 A18 1.97430 -0.00016 -0.00068 0.00196 0.00127 1.97556 A19 1.94727 -0.00001 0.00010 -0.00008 0.00002 1.94728 A20 1.93509 0.00002 -0.00021 0.00038 0.00017 1.93526 A21 1.94839 -0.00014 0.00001 0.00008 0.00009 1.94848 A22 1.87275 -0.00001 0.00012 -0.00070 -0.00058 1.87217 A23 1.88599 0.00006 0.00004 -0.00068 -0.00064 1.88535 A24 1.87082 0.00010 -0.00006 0.00098 0.00093 1.87175 A25 1.94787 -0.00004 0.00011 -0.00074 -0.00063 1.94725 A26 1.94811 0.00000 -0.00010 -0.00029 -0.00039 1.94772 A27 1.93449 -0.00003 -0.00022 0.00092 0.00069 1.93518 A28 1.88577 0.00001 0.00016 0.00005 0.00021 1.88598 A29 1.87244 0.00002 0.00013 -0.00015 -0.00002 1.87242 A30 1.87162 0.00004 -0.00007 0.00023 0.00017 1.87179 D1 2.60763 -0.00043 -0.01298 -0.04063 -0.05363 2.55400 D2 -0.45999 0.00003 -0.01410 -0.01327 -0.02735 -0.48734 D3 -1.30950 -0.00037 -0.01685 -0.03254 -0.04941 -1.35891 D4 1.90607 0.00008 -0.01796 -0.00519 -0.02313 1.88294 D5 -3.12228 0.00009 -0.00425 0.02495 0.02070 -3.10158 D6 -1.01006 0.00008 -0.00404 0.02430 0.02026 -0.98980 D7 1.07498 0.00011 -0.00434 0.02502 0.02067 1.09566 D8 0.79424 -0.00000 -0.00028 0.01428 0.01400 0.80824 D9 2.90646 -0.00002 -0.00007 0.01363 0.01356 2.92002 D10 -1.29168 0.00002 -0.00037 0.01434 0.01398 -1.27770 D11 -0.36168 0.00035 0.00496 -0.00386 0.00112 -0.36055 D12 3.04729 0.00044 0.00336 0.00353 0.00692 3.05420 D13 2.70536 -0.00010 0.00605 -0.03123 -0.02516 2.68020 D14 -0.16886 -0.00001 0.00445 -0.02384 -0.01937 -0.18822 D15 -0.02381 0.00019 0.00524 0.03043 0.03567 0.01186 D16 -2.89959 0.00021 0.00191 0.03816 0.04006 -2.85953 D17 2.85554 0.00014 0.00677 0.02319 0.02996 2.88550 D18 -0.02024 0.00016 0.00344 0.03092 0.03435 0.01411 D19 0.34686 0.00016 -0.00338 0.02753 0.02411 0.37096 D20 -2.69811 0.00017 -0.00786 0.02459 0.01672 -2.68139 D21 -3.06561 0.00013 -0.00000 0.01951 0.01945 -3.04616 D22 0.17261 0.00013 -0.00449 0.01656 0.01207 0.18468 D23 -2.52866 -0.00005 -0.00258 -0.07642 -0.07900 -2.60766 D24 1.39347 0.00010 0.00112 -0.09156 -0.09043 1.30305 D25 0.51708 -0.00006 0.00190 -0.07383 -0.07193 0.44515 D26 -1.84397 0.00008 0.00561 -0.08897 -0.08336 -1.92733 D27 3.12139 -0.00001 0.00447 -0.01638 -0.01191 3.10948 D28 -1.07549 -0.00002 0.00455 -0.01706 -0.01252 -1.08801 D29 1.00912 0.00002 0.00434 -0.01551 -0.01117 0.99795 D30 -0.79775 -0.00005 0.00047 -0.00118 -0.00071 -0.79845 D31 1.28856 -0.00006 0.00054 -0.00186 -0.00131 1.28725 D32 -2.91001 -0.00002 0.00034 -0.00030 0.00004 -2.90998 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.190867 0.001800 NO RMS Displacement 0.071131 0.001200 NO Predicted change in Energy=-4.596386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286258 0.081677 0.107574 2 6 0 -0.020981 0.532656 1.460349 3 6 0 1.205619 0.624063 2.047752 4 6 0 2.387624 -0.079316 1.619313 5 6 0 2.455240 -0.928934 0.556006 6 6 0 1.536092 -0.957756 -0.564608 7 6 0 1.290151 -2.285232 -1.247343 8 1 0 0.557173 -2.192633 -2.055261 9 1 0 2.218798 -2.676069 -1.691721 10 1 0 0.924440 -3.040264 -0.542787 11 1 0 1.676258 -0.136477 -1.263169 12 1 0 3.221036 -1.709476 0.584772 13 1 0 3.200361 -0.111943 2.343632 14 1 0 1.256219 1.059702 3.044716 15 1 0 -0.893328 0.731821 2.089770 16 6 0 -1.571030 -0.676005 -0.146347 17 1 0 -1.647262 -1.000994 -1.188968 18 1 0 -1.649208 -1.562602 0.492287 19 1 0 -2.447693 -0.043697 0.064153 20 1 0 -0.074744 0.831575 -0.650563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450432 0.000000 3 C 2.506825 1.363065 0.000000 4 C 3.075860 2.490212 1.440638 0.000000 5 C 2.956051 3.014258 2.489710 1.362734 0.000000 6 C 2.203000 2.957407 3.071773 2.503253 1.449634 7 C 3.150100 4.122034 4.396453 3.779978 2.539497 8 H 3.249880 4.485641 5.018862 4.617267 3.466743 9 H 4.137382 5.024746 5.089308 4.211244 2.856687 10 H 3.411052 4.203824 4.496359 3.947505 2.829913 11 H 2.403746 3.278095 3.429595 2.969514 2.131713 12 H 3.966996 4.037879 3.412861 2.102920 1.093854 13 H 4.146559 3.401873 2.146682 1.089148 2.101972 14 H 3.458695 2.102198 1.089164 2.146907 3.403821 15 H 2.172630 1.093996 2.102132 3.412319 4.040228 16 C 1.513009 2.538697 3.770149 4.375447 4.094890 17 H 2.169224 3.466375 4.610434 5.001624 4.458772 18 H 2.170090 2.824602 3.918037 4.445935 4.153563 19 H 2.165504 2.858405 4.210375 5.079378 5.006427 20 H 1.087132 2.132649 2.993876 3.470636 3.309987 6 7 8 9 10 6 C 0.000000 7 C 1.512881 0.000000 8 H 2.169159 1.094789 0.000000 9 H 2.165426 1.101185 1.768295 0.000000 10 H 2.170584 1.095545 1.772270 1.768629 0.000000 11 H 1.087259 2.183226 2.471344 2.632021 3.084827 12 H 2.173751 2.723317 3.781452 2.668558 2.883876 13 H 3.455872 4.611636 5.537686 4.880807 4.699606 14 H 4.144355 5.441646 6.089015 6.108713 5.458019 15 H 3.975233 5.000652 5.276141 5.966466 4.946035 16 C 3.147782 3.462393 3.236258 4.555352 3.460384 17 H 3.244293 3.206411 2.651414 4.243236 3.345119 18 H 3.410132 3.491180 3.428564 4.579429 3.143012 19 H 4.135383 4.551482 4.258998 5.638139 4.551821 20 H 2.409125 3.454500 3.393866 4.318322 4.000140 11 12 13 14 15 11 H 0.000000 12 H 2.876726 0.000000 13 H 3.915674 2.376158 0.000000 14 H 4.490562 4.192872 2.375701 0.000000 15 H 4.312646 5.015271 4.187442 2.374864 0.000000 16 C 3.476099 4.956460 5.411500 4.603140 2.727906 17 H 3.434920 5.229572 6.063755 5.531795 3.784335 18 H 4.021714 4.873336 5.389824 4.672567 2.896150 19 H 4.333285 5.931303 6.091075 4.880595 2.668446 20 H 2.092466 4.341100 4.536710 3.934284 2.861723 16 17 18 19 20 16 C 0.000000 17 H 1.094755 0.000000 18 H 1.095454 1.772576 0.000000 19 H 1.101209 1.768452 1.768602 0.000000 20 H 2.183095 2.474066 3.084984 2.628271 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): 2.2476086 2.1063071 1.1606193 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 352.0222568592 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-13362/557159/Gau-28195.chk" B after Tr= 0.001867 0.001113 -0.000723 Rot= 1.000000 0.000384 0.000017 0.000341 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) = -311.985023908 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.028276638 -0.016897399 -0.011032504 2 6 0.000308901 -0.000302095 0.000492088 3 6 0.000122210 0.000348395 -0.000271147 4 6 -0.000172983 -0.000029823 0.000307716 5 6 0.000094364 -0.000111216 -0.000125780 6 6 -0.028507103 0.016630930 0.010634330 7 6 -0.000159054 -0.000072196 0.000085963 8 1 -0.000020422 0.000001942 -0.000000152 9 1 -0.000029849 0.000125173 -0.000029873 10 1 0.000008926 0.000042049 0.000035238 11 1 0.000553074 -0.000246207 -0.000155222 12 1 0.000091298 0.000059934 -0.000031482 13 1 -0.000015102 0.000045144 -0.000011676 14 1 -0.000108978 -0.000088166 -0.000008151 15 1 0.000007415 -0.000029743 0.000122308 16 6 -0.000330766 0.000364457 0.000244935 17 1 0.000042783 0.000032699 -0.000015435 18 1 0.000072844 0.000014761 -0.000003850 19 1 -0.000099996 0.000004988 -0.000086756 20 1 -0.000134198 0.000106374 -0.000150550 ------------------------------------------------------------------- Cartesian Forces: Max 0.028507103 RMS 0.006338796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033231065 RMS 0.003726496 Search for a local minimum. Step number 4 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 2 3 4 DE= -9.72D-06 DEPred=-4.60D-05 R= 2.11D-01 Trust test= 2.11D-01 RLast= 2.08D-01 DXMaxT set to 1.30D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00193 0.00241 0.00377 0.00460 0.01704 Eigenvalues --- 0.02019 0.02060 0.02452 0.02861 0.04307 Eigenvalues --- 0.04639 0.06819 0.06879 0.06972 0.07034 Eigenvalues --- 0.11139 0.12015 0.12823 0.14401 0.15137 Eigenvalues --- 0.15453 0.15738 0.15932 0.15984 0.16073 Eigenvalues --- 0.16261 0.16435 0.16509 0.20589 0.22044 Eigenvalues --- 0.22514 0.26124 0.27065 0.29233 0.30738 Eigenvalues --- 0.31105 0.33324 0.33781 0.34014 0.34097 Eigenvalues --- 0.34169 0.34250 0.34357 0.34497 0.34883 Eigenvalues --- 0.34991 0.35048 0.35109 0.37181 0.49172 Eigenvalues --- 0.51792 0.57867 0.833231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.51122698D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66839 0.38113 -0.04951 Iteration 1 RMS(Cart)= 0.02462784 RMS(Int)= 0.00015714 Iteration 2 RMS(Cart)= 0.00030288 RMS(Int)= 0.00003040 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003040 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74092 0.00100 0.00059 0.00142 0.00199 2.74291 R2 4.16307 -0.03323 0.00000 0.00000 -0.00000 4.16307 R3 2.85917 0.00004 -0.00043 0.00015 -0.00028 2.85889 R4 2.05438 0.00015 0.00041 0.00027 0.00069 2.05507 R5 2.57582 -0.00039 -0.00130 -0.00004 -0.00131 2.57451 R6 2.06735 0.00006 -0.00002 0.00005 0.00003 2.06738 R7 2.72241 -0.00109 0.00079 -0.00009 0.00074 2.72316 R8 2.05822 -0.00005 0.00002 -0.00016 -0.00014 2.05808 R9 2.57519 -0.00071 -0.00115 0.00035 -0.00078 2.57441 R10 2.05819 -0.00002 -0.00003 -0.00003 -0.00005 2.05814 R11 2.73941 0.00007 0.00226 0.00095 0.00320 2.74261 R12 2.06708 0.00002 0.00025 -0.00009 0.00016 2.06724 R13 2.85893 -0.00009 -0.00009 0.00035 0.00026 2.85919 R14 2.05462 -0.00001 0.00027 0.00007 0.00034 2.05496 R15 2.06885 0.00001 -0.00003 0.00003 0.00000 2.06885 R16 2.08094 -0.00006 0.00019 -0.00015 0.00005 2.08098 R17 2.07028 -0.00001 -0.00000 -0.00007 -0.00007 2.07021 R18 2.06879 0.00000 -0.00001 0.00003 0.00001 2.06880 R19 2.07011 -0.00002 0.00001 0.00002 0.00003 2.07014 R20 2.08098 0.00007 0.00007 -0.00005 0.00002 2.08101 A1 2.05730 -0.00050 0.00080 -0.00113 -0.00034 2.05696 A2 1.98271 0.00032 -0.00148 0.00022 -0.00127 1.98143 A3 1.97535 -0.00010 0.00041 -0.00136 -0.00097 1.97438 A4 2.19859 -0.00041 -0.00146 0.00065 -0.00072 2.19787 A5 2.03462 0.00027 0.00054 0.00021 0.00073 2.03535 A6 2.04588 0.00013 0.00152 -0.00082 0.00068 2.04656 A7 2.18637 -0.00230 0.00001 0.00002 0.00017 2.18655 A8 2.05228 0.00093 0.00023 -0.00049 -0.00033 2.05194 A9 2.01461 0.00126 0.00008 0.00015 0.00016 2.01477 A10 2.18605 -0.00311 0.00042 -0.00025 0.00030 2.18634 A11 2.01429 0.00142 0.00008 -0.00001 0.00000 2.01429 A12 2.05241 0.00162 -0.00038 0.00069 0.00024 2.05265 A13 2.19458 -0.00211 0.00226 -0.00015 0.00218 2.19676 A14 2.04778 0.00100 -0.00045 -0.00011 -0.00059 2.04719 A15 2.03760 0.00110 -0.00207 0.00042 -0.00169 2.03591 A16 2.05938 0.00031 -0.00210 -0.00040 -0.00251 2.05687 A17 1.98222 -0.00028 0.00014 -0.00111 -0.00098 1.98124 A18 1.97556 -0.00006 -0.00021 -0.00132 -0.00154 1.97403 A19 1.94728 0.00001 -0.00004 -0.00018 -0.00022 1.94707 A20 1.93526 -0.00010 0.00001 -0.00020 -0.00020 1.93506 A21 1.94848 -0.00005 -0.00003 -0.00026 -0.00030 1.94818 A22 1.87217 0.00001 0.00016 -0.00017 -0.00001 1.87216 A23 1.88535 0.00003 0.00020 0.00016 0.00035 1.88570 A24 1.87175 0.00010 -0.00029 0.00070 0.00041 1.87216 A25 1.94725 -0.00011 0.00017 -0.00050 -0.00033 1.94692 A26 1.94772 -0.00009 0.00016 0.00000 0.00016 1.94788 A27 1.93518 0.00016 -0.00016 0.00004 -0.00012 1.93506 A28 1.88598 0.00006 -0.00012 0.00009 -0.00003 1.88595 A29 1.87242 -0.00005 -0.00003 -0.00014 -0.00018 1.87224 A30 1.87179 0.00003 -0.00004 0.00055 0.00052 1.87230 D1 2.55400 0.00030 0.02173 -0.00095 0.02079 2.57479 D2 -0.48734 0.00045 0.01336 -0.00142 0.01192 -0.47541 D3 -1.35891 -0.00007 0.02151 -0.00423 0.01729 -1.34162 D4 1.88294 0.00008 0.01313 -0.00471 0.00842 1.89136 D5 -3.10158 -0.00006 -0.00557 0.00582 0.00025 -3.10133 D6 -0.98980 -0.00013 -0.00549 0.00558 0.00009 -0.98971 D7 1.09566 -0.00004 -0.00554 0.00631 0.00077 1.09643 D8 0.80824 0.00012 -0.00456 0.00843 0.00387 0.81211 D9 2.92002 0.00006 -0.00448 0.00819 0.00371 2.92373 D10 -1.27770 0.00014 -0.00452 0.00892 0.00439 -1.27331 D11 -0.36055 0.00023 -0.00188 -0.00062 -0.00251 -0.36306 D12 3.05420 0.00046 -0.00332 0.00079 -0.00253 3.05167 D13 2.68020 0.00008 0.00650 -0.00009 0.00641 2.68661 D14 -0.18822 0.00031 0.00507 0.00132 0.00639 -0.18184 D15 0.01186 0.00043 -0.01342 0.00216 -0.01127 0.00059 D16 -2.85953 0.00044 -0.01387 0.00018 -0.01368 -2.87321 D17 2.88550 0.00017 -0.01199 0.00068 -0.01131 2.87419 D18 0.01411 0.00018 -0.01244 -0.00129 -0.01373 0.00039 D19 0.37096 0.00018 -0.00697 -0.00032 -0.00728 0.36368 D20 -2.68139 0.00027 -0.00315 -0.00259 -0.00574 -2.68713 D21 -3.04616 0.00012 -0.00645 0.00159 -0.00485 -3.05101 D22 0.18468 0.00021 -0.00264 -0.00068 -0.00331 0.18137 D23 -2.60766 0.00036 0.02698 0.00099 0.02797 -2.57969 D24 1.30305 0.00044 0.02964 0.00495 0.03459 1.33764 D25 0.44515 0.00027 0.02327 0.00322 0.02649 0.47165 D26 -1.92733 0.00034 0.02594 0.00718 0.03311 -1.89421 D27 3.10948 0.00007 0.00259 -0.00528 -0.00268 3.10679 D28 -1.08801 0.00003 0.00277 -0.00574 -0.00297 -1.09098 D29 0.99795 0.00005 0.00238 -0.00516 -0.00278 0.99517 D30 -0.79845 -0.00010 0.00009 -0.00914 -0.00904 -0.80750 D31 1.28725 -0.00014 0.00027 -0.00960 -0.00933 1.27791 D32 -2.90998 -0.00012 -0.00011 -0.00903 -0.00914 -2.91912 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.064943 0.001800 NO RMS Displacement 0.024660 0.001200 NO Predicted change in Energy=-1.772121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285759 0.083624 0.108176 2 6 0 -0.023950 0.514172 1.469389 3 6 0 1.202146 0.611050 2.055355 4 6 0 2.391992 -0.071361 1.613592 5 6 0 2.465185 -0.912910 0.544781 6 6 0 1.534326 -0.957302 -0.567820 7 6 0 1.285574 -2.295626 -1.228305 8 1 0 0.543033 -2.217267 -2.028966 9 1 0 2.210604 -2.689271 -1.677777 10 1 0 0.930918 -3.041359 -0.508421 11 1 0 1.672104 -0.148362 -1.281373 12 1 0 3.247074 -1.677816 0.561173 13 1 0 3.211341 -0.093895 2.330769 14 1 0 1.249381 1.031633 3.058845 15 1 0 -0.897464 0.698899 2.101615 16 6 0 -1.573915 -0.662358 -0.161852 17 1 0 -1.647086 -0.972386 -1.209245 18 1 0 -1.660595 -1.557260 0.464003 19 1 0 -2.447511 -0.027226 0.052922 20 1 0 -0.068895 0.845119 -0.637305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451487 0.000000 3 C 2.506700 1.362371 0.000000 4 C 3.075816 2.490064 1.441032 0.000000 5 C 2.958276 3.014508 2.489891 1.362321 0.000000 6 C 2.203000 2.956972 3.074268 2.505802 1.451327 7 C 3.148984 4.109425 4.386132 3.774639 2.539138 8 H 3.247826 4.474452 5.011536 4.614303 3.467014 9 H 4.136472 5.015968 5.083835 4.209450 2.856577 10 H 3.409694 4.179151 4.470638 3.931738 2.827279 11 H 2.412030 3.298824 3.454174 2.984123 2.132685 12 H 3.973510 4.040948 3.413680 2.102248 1.093938 13 H 4.147425 3.402767 2.147012 1.089120 2.101734 14 H 3.458586 2.101311 1.089088 2.147304 3.402932 15 H 2.174062 1.094011 2.101956 3.413501 4.040924 16 C 1.512862 2.539205 3.774134 4.385191 4.108094 17 H 2.168863 3.466916 4.613351 5.009432 4.471121 18 H 2.170090 2.824932 3.928010 4.466869 4.176575 19 H 2.165298 2.858870 4.211548 5.085118 5.016069 20 H 1.087495 2.133003 2.986763 3.458676 3.302961 6 7 8 9 10 6 C 0.000000 7 C 1.513020 0.000000 8 H 2.169129 1.094790 0.000000 9 H 2.165426 1.101209 1.768308 0.000000 10 H 2.170466 1.095505 1.772467 1.768886 0.000000 11 H 1.087439 2.182422 2.472663 2.627420 3.084841 12 H 2.174229 2.726060 3.783076 2.666498 2.892725 13 H 3.458275 4.606865 5.534967 4.879128 4.684962 14 H 4.146054 5.426935 6.077837 6.099563 5.423658 15 H 3.972718 4.982088 5.257448 5.951772 4.913735 16 C 3.148486 3.461440 3.222628 4.552910 3.471879 17 H 3.245464 3.217425 2.649207 4.248410 3.379040 18 H 3.410591 3.476924 3.392120 4.566711 3.140716 19 H 4.135866 4.552264 4.251340 5.637361 4.562224 20 H 2.413269 3.471044 3.418974 4.332506 4.015090 11 12 13 14 15 11 H 0.000000 12 H 2.866136 0.000000 13 H 3.926803 2.375194 0.000000 14 H 4.517585 4.191689 2.376172 0.000000 15 H 4.331874 5.019853 4.190860 2.374014 0.000000 16 C 3.471909 4.979543 5.425401 4.605811 2.726516 17 H 3.420707 5.252124 6.075175 5.533733 3.783771 18 H 4.017239 4.910111 5.418672 4.680121 2.890398 19 H 4.332002 5.950719 6.100461 4.880959 2.669653 20 H 2.105446 4.335573 4.522295 3.928634 2.865238 16 17 18 19 20 16 C 0.000000 17 H 1.094762 0.000000 18 H 1.095472 1.772574 0.000000 19 H 1.101222 1.768353 1.768962 0.000000 20 H 2.182573 2.474091 3.085095 2.625873 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): 2.2462709 2.1066087 1.1604687 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 351.9682069312 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-13362/557159/Gau-28195.chk" B after Tr= -0.000422 -0.000429 0.000492 Rot= 1.000000 -0.000203 0.000005 -0.000146 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) = -311.985042835 A.U. after 12 cycles NFock= 12 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 0.029237192 -0.016719654 -0.010669749 2 6 -0.000118913 -0.000026942 -0.000006654 3 6 -0.000023404 0.000014585 -0.000107756 4 6 -0.000024200 0.000060421 0.000053919 5 6 -0.000049841 0.000004898 -0.000027781 6 6 -0.029062737 0.016575755 0.010789192 7 6 0.000037644 -0.000057798 0.000031849 8 1 -0.000015490 0.000009764 -0.000003415 9 1 -0.000013461 0.000034687 -0.000036812 10 1 0.000012593 0.000039744 0.000017719 11 1 0.000141041 0.000001452 -0.000077050 12 1 0.000018207 -0.000014086 0.000018175 13 1 0.000015297 -0.000042746 -0.000034702 14 1 0.000002334 -0.000005565 0.000009581 15 1 0.000005534 -0.000000780 0.000022284 16 6 -0.000121059 0.000055692 0.000108914 17 1 0.000004045 -0.000003007 -0.000019678 18 1 0.000019945 0.000009957 -0.000006056 19 1 -0.000007152 0.000002891 -0.000055187 20 1 -0.000057573 0.000060734 -0.000006794 ------------------------------------------------------------------- Cartesian Forces: Max 0.029237192 RMS 0.006434450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034171325 RMS 0.003821468 Search for a local minimum. Step number 5 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 2 3 4 5 DE= -1.89D-05 DEPred=-1.77D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 2.1821D+00 2.3108D-01 Trust test= 1.07D+00 RLast= 7.70D-02 DXMaxT set to 1.30D+00 ITU= 1 0 1 1 0 Eigenvalues --- 0.00210 0.00256 0.00344 0.00458 0.01696 Eigenvalues --- 0.02019 0.02078 0.02444 0.02860 0.04174 Eigenvalues --- 0.04666 0.06817 0.06870 0.06959 0.07013 Eigenvalues --- 0.10828 0.12010 0.12771 0.14420 0.15155 Eigenvalues --- 0.15436 0.15790 0.15929 0.15985 0.16029 Eigenvalues --- 0.16197 0.16410 0.16532 0.20619 0.22091 Eigenvalues --- 0.22522 0.26158 0.27370 0.29316 0.30788 Eigenvalues --- 0.31041 0.33330 0.33868 0.34016 0.34097 Eigenvalues --- 0.34171 0.34254 0.34354 0.34502 0.34886 Eigenvalues --- 0.35005 0.35046 0.35117 0.37204 0.49564 Eigenvalues --- 0.50898 0.57942 0.847041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.90168581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92217 -0.57639 -0.30087 -0.04491 Iteration 1 RMS(Cart)= 0.00513773 RMS(Int)= 0.00003154 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002417 Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74291 0.00013 -0.00012 -0.00069 -0.00080 2.74211 R2 4.16307 -0.03417 -0.00000 0.00000 0.00000 4.16307 R3 2.85889 0.00005 0.00011 0.00023 0.00034 2.85923 R4 2.05507 0.00004 -0.00003 0.00019 0.00016 2.05523 R5 2.57451 -0.00056 0.00090 -0.00064 0.00024 2.57475 R6 2.06738 0.00001 -0.00001 -0.00001 -0.00002 2.06737 R7 2.72316 -0.00088 -0.00082 0.00056 -0.00029 2.72286 R8 2.05808 0.00001 -0.00012 0.00016 0.00004 2.05812 R9 2.57441 -0.00049 0.00118 -0.00088 0.00029 2.57470 R10 2.05814 -0.00001 -0.00001 -0.00003 -0.00004 2.05810 R11 2.74261 0.00023 -0.00065 0.00020 -0.00044 2.74217 R12 2.06724 0.00002 -0.00015 0.00024 0.00009 2.06733 R13 2.85919 -0.00003 0.00038 -0.00039 -0.00001 2.85918 R14 2.05496 0.00007 -0.00022 0.00050 0.00028 2.05524 R15 2.06885 0.00001 0.00006 0.00002 0.00007 2.06893 R16 2.08098 -0.00001 -0.00019 0.00013 -0.00005 2.08093 R17 2.07021 -0.00002 -0.00007 -0.00005 -0.00013 2.07008 R18 2.06880 0.00002 0.00003 0.00007 0.00010 2.06890 R19 2.07014 -0.00001 0.00000 -0.00004 -0.00004 2.07010 R20 2.08101 -0.00000 -0.00008 0.00000 -0.00008 2.08093 A1 2.05696 -0.00009 -0.00005 -0.00004 -0.00011 2.05685 A2 1.98143 0.00005 0.00084 -0.00109 -0.00026 1.98117 A3 1.97438 -0.00002 -0.00099 0.00026 -0.00075 1.97364 A4 2.19787 -0.00154 0.00038 -0.00093 -0.00063 2.19725 A5 2.03535 0.00077 0.00064 -0.00002 0.00063 2.03598 A6 2.04656 0.00075 -0.00105 0.00106 0.00002 2.04658 A7 2.18655 -0.00271 -0.00019 0.00012 -0.00018 2.18637 A8 2.05194 0.00129 -0.00040 0.00021 -0.00014 2.05180 A9 2.01477 0.00135 0.00005 -0.00020 -0.00010 2.01467 A10 2.18634 -0.00269 -0.00039 0.00023 -0.00026 2.18608 A11 2.01429 0.00137 -0.00012 0.00043 0.00035 2.01464 A12 2.05265 0.00126 0.00046 -0.00109 -0.00059 2.05206 A13 2.19676 -0.00141 -0.00049 0.00047 -0.00008 2.19668 A14 2.04719 0.00068 -0.00038 0.00002 -0.00033 2.04685 A15 2.03591 0.00072 0.00088 -0.00053 0.00037 2.03629 A16 2.05687 0.00001 0.00042 -0.00038 0.00002 2.05689 A17 1.98124 -0.00003 -0.00022 -0.00013 -0.00036 1.98088 A18 1.97403 -0.00001 -0.00079 0.00049 -0.00032 1.97371 A19 1.94707 -0.00001 -0.00022 -0.00004 -0.00026 1.94680 A20 1.93506 -0.00000 -0.00006 0.00011 0.00005 1.93511 A21 1.94818 -0.00005 -0.00025 -0.00012 -0.00036 1.94782 A22 1.87216 -0.00000 -0.00024 -0.00000 -0.00025 1.87191 A23 1.88570 0.00003 0.00010 0.00004 0.00013 1.88583 A24 1.87216 0.00004 0.00072 0.00002 0.00074 1.87290 A25 1.94692 -0.00002 -0.00055 0.00028 -0.00027 1.94665 A26 1.94788 -0.00002 0.00004 0.00003 0.00007 1.94796 A27 1.93506 0.00003 0.00019 -0.00002 0.00017 1.93523 A28 1.88595 0.00001 -0.00000 -0.00012 -0.00012 1.88583 A29 1.87224 -0.00002 -0.00021 -0.00023 -0.00043 1.87181 A30 1.87230 0.00002 0.00055 0.00003 0.00059 1.87289 D1 2.57479 -0.00002 0.00421 0.00141 0.00560 2.58039 D2 -0.47541 0.00017 0.00543 -0.00014 0.00529 -0.47012 D3 -1.34162 -0.00011 0.00350 0.00046 0.00396 -1.33766 D4 1.89136 0.00008 0.00472 -0.00109 0.00365 1.89501 D5 -3.10133 -0.00002 0.00856 -0.00125 0.00731 -3.09402 D6 -0.98971 -0.00003 0.00820 -0.00118 0.00702 -0.98269 D7 1.09643 0.00000 0.00906 -0.00113 0.00793 1.10436 D8 0.81211 0.00004 0.00849 0.00026 0.00875 0.82087 D9 2.92373 0.00003 0.00813 0.00033 0.00846 2.93220 D10 -1.27331 0.00006 0.00898 0.00038 0.00937 -1.26395 D11 -0.36306 0.00025 -0.00329 0.00048 -0.00281 -0.36588 D12 3.05167 0.00030 -0.00087 -0.00006 -0.00093 3.05074 D13 2.68661 0.00006 -0.00446 0.00198 -0.00247 2.68414 D14 -0.18184 0.00011 -0.00204 0.00144 -0.00058 -0.18242 D15 0.00059 0.00009 0.00050 -0.00118 -0.00069 -0.00010 D16 -2.87321 0.00011 0.00071 0.00085 0.00156 -2.87164 D17 2.87419 0.00005 -0.00194 -0.00060 -0.00255 2.87164 D18 0.00039 0.00007 -0.00173 0.00143 -0.00029 0.00009 D19 0.36368 -0.00012 0.00256 -0.00004 0.00251 0.36620 D20 -2.68713 0.00002 0.00266 0.00047 0.00312 -2.68400 D21 -3.05101 -0.00014 0.00225 -0.00190 0.00035 -3.05066 D22 0.18137 -0.00000 0.00236 -0.00140 0.00096 0.18233 D23 -2.57969 0.00009 -0.00081 -0.00049 -0.00129 -2.58098 D24 1.33764 0.00014 0.00032 -0.00069 -0.00037 1.33727 D25 0.47165 -0.00004 -0.00097 -0.00097 -0.00193 0.46971 D26 -1.89421 -0.00000 0.00017 -0.00117 -0.00101 -1.89522 D27 3.10679 0.00001 -0.00783 -0.00127 -0.00910 3.09769 D28 -1.09098 -0.00000 -0.00832 -0.00123 -0.00955 -1.10054 D29 0.99517 0.00002 -0.00762 -0.00120 -0.00883 0.98634 D30 -0.80750 -0.00005 -0.00871 -0.00133 -0.01004 -0.81754 D31 1.27791 -0.00006 -0.00921 -0.00129 -0.01050 1.26742 D32 -2.91912 -0.00004 -0.00851 -0.00126 -0.00977 -2.92889 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018930 0.001800 NO RMS Displacement 0.005137 0.001200 NO Predicted change in Energy=-1.259835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285595 0.082723 0.109030 2 6 0 -0.024438 0.511541 1.470460 3 6 0 1.202161 0.610927 2.055252 4 6 0 2.392487 -0.069813 1.612709 5 6 0 2.465355 -0.912601 0.544658 6 6 0 1.534500 -0.957765 -0.567613 7 6 0 1.286469 -2.296341 -1.227841 8 1 0 0.536975 -2.220055 -2.022253 9 1 0 2.209415 -2.684958 -1.685824 10 1 0 0.940936 -3.044250 -0.505883 11 1 0 1.672570 -0.149133 -1.281685 12 1 0 3.246771 -1.678028 0.562406 13 1 0 3.212304 -0.092074 2.329328 14 1 0 1.249272 1.030667 3.059123 15 1 0 -0.897750 0.692898 2.103925 16 6 0 -1.575251 -0.660350 -0.162867 17 1 0 -1.644425 -0.975797 -1.208969 18 1 0 -1.667873 -1.551637 0.467247 19 1 0 -2.447670 -0.020972 0.043714 20 1 0 -0.067709 0.845115 -0.635361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451061 0.000000 3 C 2.506033 1.362500 0.000000 4 C 3.075133 2.489927 1.440878 0.000000 5 C 2.957731 3.014028 2.489717 1.362473 0.000000 6 C 2.203000 2.956838 3.074193 2.505674 1.451095 7 C 3.149374 4.108955 4.386116 3.774841 2.538949 8 H 3.243728 4.469435 5.008291 4.612961 3.466572 9 H 4.136016 5.016955 5.086557 4.213409 2.860385 10 H 3.414741 4.181092 4.470791 3.929722 2.823370 11 H 2.412935 3.300095 3.454580 2.983637 2.132351 12 H 3.972834 4.039751 3.412966 2.102211 1.093985 13 H 4.146755 3.402720 2.147091 1.089099 2.101486 14 H 3.457956 2.101352 1.089108 2.147117 3.402599 15 H 2.174087 1.094003 2.102074 3.413017 4.039730 16 C 1.513042 2.538918 3.774945 4.386838 4.109832 17 H 2.168871 3.466391 4.612579 5.007927 4.468724 18 H 2.170286 2.822059 3.928809 4.471511 4.183053 19 H 2.165545 2.862032 4.215074 5.088345 5.018343 20 H 1.087582 2.132516 2.984428 3.455934 3.301277 6 7 8 9 10 6 C 0.000000 7 C 1.513012 0.000000 8 H 2.168965 1.094829 0.000000 9 H 2.165433 1.101181 1.768155 0.000000 10 H 2.170150 1.095439 1.772529 1.769291 0.000000 11 H 1.087588 2.182309 2.475224 2.623344 3.085265 12 H 2.174303 2.725818 3.783814 2.672930 2.885253 13 H 3.457848 4.606634 5.533709 4.883674 4.681119 14 H 4.145893 5.426640 6.074120 6.102644 5.423033 15 H 3.972109 4.980666 5.250627 5.952024 4.915094 16 C 3.150052 3.464112 3.217374 4.554352 3.483078 17 H 3.243028 3.214706 2.639719 4.242723 3.384807 18 H 3.417428 3.486552 3.392013 4.577499 3.159234 19 H 4.136300 4.553894 4.244089 5.637070 4.574376 20 H 2.412891 3.471826 3.418243 4.330148 4.020111 11 12 13 14 15 11 H 0.000000 12 H 2.866409 0.000000 13 H 3.925996 2.374542 0.000000 14 H 4.518154 4.190540 2.376266 0.000000 15 H 4.333350 5.017433 4.190409 2.374067 0.000000 16 C 3.472958 4.981323 5.427214 4.606374 2.725552 17 H 3.419228 5.249257 6.073576 5.533171 3.783825 18 H 4.022977 4.917190 5.423448 4.679300 2.882663 19 H 4.330067 5.953280 6.104456 4.885286 2.675133 20 H 2.105905 4.334360 4.519534 3.926586 2.866326 16 17 18 19 20 16 C 0.000000 17 H 1.094816 0.000000 18 H 1.095452 1.772524 0.000000 19 H 1.101179 1.768080 1.769294 0.000000 20 H 2.182283 2.476042 3.085562 2.622110 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): 2.2454110 2.1068602 1.1601777 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 351.9631483284 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-13362/557159/Gau-28195.chk" B after Tr= -0.000067 -0.000235 0.000127 Rot= 1.000000 -0.000016 -0.000007 -0.000035 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) = -311.985044788 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.028892055 -0.016506313 -0.010723342 2 6 -0.000030336 0.000034894 0.000006098 3 6 0.000001727 -0.000011262 0.000014780 4 6 -0.000034513 -0.000022995 0.000044845 5 6 -0.000020978 0.000028248 -0.000022724 6 6 -0.028854119 0.016480672 0.010686172 7 6 0.000019732 -0.000002770 0.000008071 8 1 -0.000003679 -0.000003642 0.000002715 9 1 -0.000010428 0.000001400 -0.000016477 10 1 0.000007961 -0.000006946 -0.000000641 11 1 -0.000002994 -0.000015160 0.000001240 12 1 -0.000006086 0.000009078 -0.000009829 13 1 0.000004650 0.000010724 0.000006720 14 1 0.000019848 0.000003022 -0.000000282 15 1 0.000009345 0.000003884 -0.000002707 16 6 0.000003873 -0.000009045 0.000017223 17 1 0.000000810 -0.000002688 -0.000004499 18 1 0.000005824 0.000010656 -0.000001824 19 1 0.000006379 0.000007950 -0.000015160 20 1 -0.000009071 -0.000009707 0.000009621 ------------------------------------------------------------------- Cartesian Forces: Max 0.028892055 RMS 0.006377797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034061861 RMS 0.003809079 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -1.95D-06 DEPred=-1.26D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 2.1821D+00 9.9593D-02 Trust test= 1.55D+00 RLast= 3.32D-02 DXMaxT set to 1.30D+00 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00144 0.00246 0.00309 0.00453 0.01687 Eigenvalues --- 0.02022 0.02128 0.02445 0.02863 0.04272 Eigenvalues --- 0.04631 0.06820 0.06848 0.06952 0.07003 Eigenvalues --- 0.11293 0.12038 0.12870 0.14503 0.15167 Eigenvalues --- 0.15454 0.15843 0.15958 0.15985 0.16110 Eigenvalues --- 0.16360 0.16393 0.16547 0.20611 0.22091 Eigenvalues --- 0.22536 0.26164 0.27490 0.29351 0.30729 Eigenvalues --- 0.31513 0.33347 0.33894 0.34022 0.34097 Eigenvalues --- 0.34185 0.34266 0.34383 0.34513 0.34920 Eigenvalues --- 0.35004 0.35057 0.35118 0.37275 0.48800 Eigenvalues --- 0.53538 0.58537 0.863751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.85541759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10451 0.27691 -0.24819 -0.13225 -0.00098 Iteration 1 RMS(Cart)= 0.00231708 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74211 0.00023 0.00015 -0.00028 -0.00013 2.74198 R2 4.16307 -0.03406 -0.00000 0.00000 -0.00000 4.16307 R3 2.85923 -0.00002 0.00008 -0.00003 0.00005 2.85929 R4 2.05523 -0.00002 0.00006 -0.00005 0.00001 2.05524 R5 2.57475 -0.00053 0.00021 -0.00009 0.00011 2.57486 R6 2.06737 -0.00001 0.00001 -0.00004 -0.00003 2.06733 R7 2.72286 -0.00088 -0.00021 0.00009 -0.00014 2.72273 R8 2.05812 0.00000 -0.00005 0.00006 0.00001 2.05812 R9 2.57470 -0.00043 0.00035 -0.00018 0.00016 2.57486 R10 2.05810 0.00001 -0.00001 0.00002 0.00001 2.05811 R11 2.74217 0.00027 -0.00000 -0.00010 -0.00009 2.74208 R12 2.06733 -0.00001 -0.00004 0.00004 0.00000 2.06733 R13 2.85918 0.00001 0.00014 -0.00011 0.00003 2.85921 R14 2.05524 -0.00001 -0.00000 0.00002 0.00002 2.05526 R15 2.06893 0.00000 0.00003 -0.00000 0.00002 2.06895 R16 2.08093 -0.00000 -0.00007 0.00004 -0.00003 2.08090 R17 2.07008 0.00000 -0.00004 0.00001 -0.00003 2.07005 R18 2.06890 0.00000 0.00002 0.00001 0.00003 2.06893 R19 2.07010 -0.00001 0.00000 -0.00003 -0.00003 2.07008 R20 2.08093 -0.00000 -0.00003 0.00000 -0.00003 2.08090 A1 2.05685 0.00001 -0.00023 0.00025 0.00003 2.05688 A2 1.98117 0.00000 0.00018 -0.00024 -0.00006 1.98111 A3 1.97364 -0.00001 -0.00054 0.00027 -0.00027 1.97337 A4 2.19725 -0.00155 0.00014 -0.00035 -0.00024 2.19701 A5 2.03598 0.00076 0.00024 -0.00003 0.00022 2.03620 A6 2.04658 0.00077 -0.00037 0.00038 0.00001 2.04659 A7 2.18637 -0.00275 -0.00003 0.00003 -0.00004 2.18633 A8 2.05180 0.00134 -0.00020 0.00031 0.00013 2.05193 A9 2.01467 0.00135 0.00002 -0.00011 -0.00007 2.01460 A10 2.18608 -0.00265 -0.00013 0.00027 0.00009 2.18617 A11 2.01464 0.00131 -0.00000 0.00002 0.00004 2.01468 A12 2.05206 0.00128 0.00015 -0.00027 -0.00010 2.05196 A13 2.19668 -0.00135 -0.00012 0.00023 0.00009 2.19677 A14 2.04685 0.00068 -0.00015 -0.00002 -0.00015 2.04670 A15 2.03629 0.00065 0.00029 -0.00026 0.00004 2.03633 A16 2.05689 -0.00002 0.00001 0.00002 0.00002 2.05690 A17 1.98088 0.00002 -0.00029 0.00032 0.00003 1.98091 A18 1.97371 -0.00001 -0.00045 0.00033 -0.00012 1.97358 A19 1.94680 -0.00000 -0.00011 0.00001 -0.00009 1.94671 A20 1.93511 0.00001 -0.00005 0.00008 0.00003 1.93515 A21 1.94782 0.00001 -0.00014 0.00010 -0.00004 1.94778 A22 1.87191 -0.00001 -0.00011 -0.00004 -0.00015 1.87176 A23 1.88583 -0.00000 0.00006 -0.00004 0.00003 1.88586 A24 1.87290 -0.00000 0.00036 -0.00013 0.00023 1.87313 A25 1.94665 0.00000 -0.00024 0.00014 -0.00010 1.94655 A26 1.94796 -0.00001 0.00002 -0.00002 -0.00000 1.94796 A27 1.93523 -0.00001 0.00007 -0.00003 0.00004 1.93527 A28 1.88583 0.00000 0.00000 -0.00002 -0.00001 1.88581 A29 1.87181 -0.00000 -0.00012 -0.00003 -0.00015 1.87166 A30 1.87289 0.00001 0.00028 -0.00005 0.00023 1.87312 D1 2.58039 -0.00009 0.00145 -0.00040 0.00104 2.58144 D2 -0.47012 0.00009 0.00154 -0.00036 0.00119 -0.46893 D3 -1.33766 -0.00009 0.00053 0.00004 0.00057 -1.33710 D4 1.89501 0.00009 0.00062 0.00009 0.00071 1.89572 D5 -3.09402 0.00001 0.00364 -0.00031 0.00333 -3.09068 D6 -0.98269 0.00001 0.00349 -0.00025 0.00325 -0.97944 D7 1.10436 0.00001 0.00390 -0.00034 0.00356 1.10792 D8 0.82087 0.00000 0.00426 -0.00053 0.00372 0.82459 D9 2.93220 0.00000 0.00411 -0.00047 0.00364 2.93583 D10 -1.26395 0.00001 0.00452 -0.00057 0.00395 -1.25999 D11 -0.36588 0.00025 -0.00113 0.00100 -0.00013 -0.36601 D12 3.05074 0.00024 -0.00016 -0.00004 -0.00020 3.05054 D13 2.68414 0.00007 -0.00120 0.00094 -0.00026 2.68388 D14 -0.18242 0.00006 -0.00023 -0.00011 -0.00034 -0.18276 D15 -0.00010 0.00000 0.00035 -0.00062 -0.00027 -0.00037 D16 -2.87164 -0.00003 0.00027 -0.00066 -0.00039 -2.87204 D17 2.87164 0.00002 -0.00063 0.00046 -0.00017 2.87147 D18 0.00009 -0.00000 -0.00071 0.00042 -0.00029 -0.00020 D19 0.36620 -0.00025 0.00072 -0.00075 -0.00004 0.36616 D20 -2.68400 -0.00008 0.00041 -0.00016 0.00025 -2.68375 D21 -3.05066 -0.00024 0.00078 -0.00067 0.00011 -3.05055 D22 0.18233 -0.00007 0.00047 -0.00007 0.00040 0.18272 D23 -2.58098 0.00007 0.00003 0.00055 0.00057 -2.58040 D24 1.33727 0.00008 0.00110 -0.00039 0.00071 1.33799 D25 0.46971 -0.00010 0.00031 -0.00003 0.00028 0.46999 D26 -1.89522 -0.00009 0.00139 -0.00097 0.00041 -1.89481 D27 3.09769 -0.00001 -0.00359 -0.00107 -0.00466 3.09304 D28 -1.10054 -0.00002 -0.00383 -0.00106 -0.00488 -1.10542 D29 0.98634 -0.00001 -0.00350 -0.00110 -0.00459 0.98175 D30 -0.81754 -0.00001 -0.00460 -0.00013 -0.00473 -0.82227 D31 1.26742 -0.00001 -0.00483 -0.00012 -0.00496 1.26246 D32 -2.92889 -0.00001 -0.00450 -0.00016 -0.00467 -2.93355 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008753 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-2.925354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285434 0.082651 0.109294 2 6 0 -0.024677 0.510906 1.470907 3 6 0 1.201987 0.610475 2.055667 4 6 0 2.392414 -0.069689 1.612741 5 6 0 2.465485 -0.912331 0.544482 6 6 0 1.534541 -0.957863 -0.567634 7 6 0 1.286521 -2.296636 -1.227503 8 1 0 0.533493 -2.221420 -2.018684 9 1 0 2.208246 -2.682998 -1.689797 10 1 0 0.945568 -3.045577 -0.504464 11 1 0 1.672530 -0.149493 -1.282033 12 1 0 3.247142 -1.677512 0.562242 13 1 0 3.212478 -0.091672 2.329094 14 1 0 1.249188 1.029889 3.059674 15 1 0 -0.898002 0.691471 2.104552 16 6 0 -1.575364 -0.659692 -0.163449 17 1 0 -1.642592 -0.977669 -1.208930 18 1 0 -1.670261 -1.549316 0.468651 19 1 0 -2.447512 -0.018791 0.039438 20 1 0 -0.067247 0.845364 -0.634690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450995 0.000000 3 C 2.505870 1.362558 0.000000 4 C 3.074806 2.489887 1.440805 0.000000 5 C 2.957521 3.014096 2.489788 1.362558 0.000000 6 C 2.203000 2.957041 3.074408 2.505761 1.451046 7 C 3.149457 4.108886 4.386074 3.774822 2.538934 8 H 3.241555 4.467035 5.006680 4.612243 3.466429 9 H 4.135697 5.017671 5.088027 4.215456 2.862418 10 H 3.417291 4.182348 4.470653 3.928338 2.821556 11 H 2.413153 3.300806 3.455315 2.984011 2.132336 12 H 3.972710 4.039758 3.412896 2.102190 1.093986 13 H 4.146479 3.402757 2.147055 1.089105 2.101504 14 H 3.457899 2.101489 1.089113 2.147009 3.402615 15 H 2.174157 1.093986 2.102119 3.412928 4.039683 16 C 1.513070 2.538907 3.775113 4.387051 4.110164 17 H 2.168841 3.466270 4.612095 5.006749 4.467104 18 H 2.170299 2.820811 3.928501 4.472534 4.185199 19 H 2.165583 2.863531 4.216634 5.089475 5.019066 20 H 1.087589 2.132419 2.983981 3.455170 3.300707 6 7 8 9 10 6 C 0.000000 7 C 1.513028 0.000000 8 H 2.168921 1.094841 0.000000 9 H 2.165461 1.101167 1.768055 0.000000 10 H 2.170122 1.095422 1.772542 1.769417 0.000000 11 H 1.087598 2.182246 2.476477 2.621433 3.085513 12 H 2.174286 2.725901 3.784298 2.676189 2.882137 13 H 3.457860 4.606578 5.533169 4.886199 4.679048 14 H 4.146076 5.426513 6.072310 6.104326 5.422609 15 H 3.972171 4.980313 5.247399 5.952555 4.916426 16 C 3.150203 3.464417 3.213747 4.554032 3.487669 17 H 3.241269 3.212433 2.634002 4.238908 3.386900 18 H 3.419715 3.489697 3.390441 4.581151 3.166750 19 H 4.136077 4.553759 4.239556 5.635986 4.579329 20 H 2.412851 3.472216 3.417821 4.329026 4.022708 11 12 13 14 15 11 H 0.000000 12 H 2.866286 0.000000 13 H 3.926197 2.374416 0.000000 14 H 4.518914 4.190346 2.376164 0.000000 15 H 4.334030 5.017272 4.190438 2.374280 0.000000 16 C 3.472801 4.981882 5.427600 4.606658 2.725489 17 H 3.417785 5.247507 6.072422 5.532961 3.784126 18 H 4.024754 4.919964 5.424676 4.678555 2.879876 19 H 4.328754 5.954306 6.106007 4.887448 2.677714 20 H 2.106091 4.333904 4.518699 3.926241 2.866580 16 17 18 19 20 16 C 0.000000 17 H 1.094833 0.000000 18 H 1.095439 1.772519 0.000000 19 H 1.101163 1.767983 1.769421 0.000000 20 H 2.182127 2.476876 3.085694 2.620472 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): 2.2452913 2.1068647 1.1601271 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 351.9611418148 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-13362/557159/Gau-28195.chk" B after Tr= 0.000012 -0.000014 0.000106 Rot= 1.000000 -0.000030 0.000022 0.000006 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) = -311.985045093 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.028822248 -0.016473575 -0.010742073 2 6 0.000034917 0.000025132 0.000033812 3 6 -0.000035596 0.000004956 0.000009614 4 6 0.000009391 -0.000050647 -0.000023853 5 6 -0.000007705 0.000058490 0.000046920 6 6 -0.028856447 0.016452998 0.010683115 7 6 0.000027856 0.000015246 0.000002486 8 1 0.000000607 -0.000003382 0.000001850 9 1 -0.000002569 -0.000010297 -0.000010043 10 1 0.000004444 -0.000011352 -0.000004109 11 1 -0.000032795 -0.000004328 0.000007446 12 1 -0.000007728 0.000004012 -0.000012354 13 1 -0.000003729 0.000004029 0.000011065 14 1 0.000006144 -0.000002166 -0.000000511 15 1 0.000000691 0.000007499 -0.000007432 16 6 0.000029168 -0.000016133 -0.000000070 17 1 -0.000001562 -0.000000323 0.000000351 18 1 -0.000001025 0.000007024 -0.000001531 19 1 0.000003353 0.000006618 -0.000001522 20 1 0.000010337 -0.000013800 0.000006839 ------------------------------------------------------------------- Cartesian Forces: Max 0.028856447 RMS 0.006370551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034047270 RMS 0.003807453 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -3.05D-07 DEPred=-2.93D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.48D-02 DXMaxT set to 1.30D+00 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00119 0.00249 0.00320 0.00450 0.01691 Eigenvalues --- 0.02023 0.02146 0.02451 0.02880 0.04271 Eigenvalues --- 0.04628 0.06820 0.06850 0.06953 0.07000 Eigenvalues --- 0.11374 0.12072 0.12914 0.14508 0.15193 Eigenvalues --- 0.15578 0.15850 0.15955 0.15985 0.16133 Eigenvalues --- 0.16363 0.16417 0.16505 0.20647 0.22089 Eigenvalues --- 0.22525 0.26184 0.27871 0.29566 0.30745 Eigenvalues --- 0.31742 0.33377 0.33926 0.34069 0.34098 Eigenvalues --- 0.34190 0.34265 0.34417 0.34512 0.34916 Eigenvalues --- 0.35032 0.35056 0.35133 0.37312 0.48631 Eigenvalues --- 0.53868 0.58900 0.822751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.39519498D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83861 -0.83858 -0.14384 0.08811 0.05062 RFO-DIIS coefs: 0.00508 Iteration 1 RMS(Cart)= 0.00151641 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74198 0.00025 -0.00011 0.00022 0.00011 2.74210 R2 4.16307 -0.03405 -0.00000 0.00000 -0.00000 4.16307 R3 2.85929 -0.00002 0.00002 -0.00010 -0.00008 2.85921 R4 2.05524 -0.00001 0.00001 -0.00003 -0.00002 2.05523 R5 2.57486 -0.00056 -0.00004 -0.00004 -0.00008 2.57478 R6 2.06733 -0.00000 -0.00003 0.00001 -0.00002 2.06731 R7 2.72273 -0.00086 0.00001 0.00000 0.00002 2.72274 R8 2.05812 -0.00000 0.00003 -0.00003 -0.00000 2.05812 R9 2.57486 -0.00050 -0.00004 -0.00000 -0.00005 2.57482 R10 2.05811 0.00000 0.00001 0.00000 0.00001 2.05812 R11 2.74208 0.00029 0.00001 0.00012 0.00013 2.74221 R12 2.06733 -0.00001 0.00002 -0.00003 -0.00000 2.06733 R13 2.85921 0.00001 -0.00003 0.00002 -0.00002 2.85919 R14 2.05526 -0.00001 0.00005 -0.00008 -0.00003 2.05523 R15 2.06895 -0.00000 0.00001 -0.00000 0.00001 2.06896 R16 2.08090 0.00001 0.00001 0.00000 0.00001 2.08091 R17 2.07005 0.00000 -0.00002 0.00002 0.00000 2.07005 R18 2.06893 -0.00000 0.00002 -0.00002 0.00001 2.06894 R19 2.07008 -0.00001 -0.00002 -0.00000 -0.00002 2.07006 R20 2.08090 0.00000 -0.00001 0.00002 0.00000 2.08090 A1 2.05688 0.00002 0.00005 0.00001 0.00007 2.05695 A2 1.98111 -0.00001 -0.00018 0.00008 -0.00010 1.98101 A3 1.97337 0.00000 -0.00006 0.00005 -0.00001 1.97336 A4 2.19701 -0.00152 -0.00028 0.00010 -0.00016 2.19685 A5 2.03620 0.00074 0.00009 -0.00006 0.00003 2.03623 A6 2.04659 0.00076 0.00018 -0.00005 0.00013 2.04672 A7 2.18633 -0.00274 -0.00001 -0.00007 -0.00006 2.18626 A8 2.05193 0.00133 0.00018 -0.00003 0.00014 2.05207 A9 2.01460 0.00135 -0.00007 0.00006 -0.00002 2.01458 A10 2.18617 -0.00266 0.00014 -0.00003 0.00013 2.18631 A11 2.01468 0.00132 0.00005 -0.00010 -0.00006 2.01462 A12 2.05196 0.00128 -0.00016 0.00014 -0.00003 2.05194 A13 2.19677 -0.00135 0.00016 0.00016 0.00033 2.19710 A14 2.04670 0.00069 -0.00008 -0.00001 -0.00009 2.04661 A15 2.03633 0.00065 -0.00011 -0.00015 -0.00026 2.03607 A16 2.05690 -0.00004 -0.00005 -0.00003 -0.00008 2.05682 A17 1.98091 0.00004 0.00008 0.00011 0.00019 1.98110 A18 1.97358 -0.00001 0.00003 -0.00013 -0.00011 1.97348 A19 1.94671 -0.00000 -0.00005 0.00000 -0.00004 1.94667 A20 1.93515 0.00001 0.00004 0.00002 0.00006 1.93520 A21 1.94778 0.00001 0.00000 0.00010 0.00010 1.94788 A22 1.87176 -0.00001 -0.00009 -0.00004 -0.00013 1.87163 A23 1.88586 -0.00001 0.00001 -0.00003 -0.00002 1.88584 A24 1.87313 -0.00001 0.00008 -0.00005 0.00003 1.87316 A25 1.94655 0.00000 0.00000 -0.00001 -0.00001 1.94654 A26 1.94796 0.00000 -0.00001 -0.00000 -0.00001 1.94795 A27 1.93527 -0.00001 0.00000 -0.00002 -0.00002 1.93525 A28 1.88581 0.00000 -0.00001 0.00003 0.00002 1.88583 A29 1.87166 0.00000 -0.00010 0.00003 -0.00006 1.87160 A30 1.87312 0.00000 0.00011 -0.00002 0.00009 1.87321 D1 2.58144 -0.00009 0.00047 -0.00007 0.00039 2.58183 D2 -0.46893 0.00008 0.00036 -0.00004 0.00033 -0.46861 D3 -1.33710 -0.00007 0.00021 0.00012 0.00034 -1.33676 D4 1.89572 0.00009 0.00011 0.00016 0.00027 1.89598 D5 -3.09068 0.00001 0.00147 -0.00009 0.00138 -3.08930 D6 -0.97944 0.00001 0.00146 -0.00007 0.00139 -0.97805 D7 1.10792 0.00001 0.00159 -0.00011 0.00148 1.10940 D8 0.82459 -0.00001 0.00178 -0.00030 0.00148 0.82607 D9 2.93583 -0.00000 0.00176 -0.00027 0.00148 2.93732 D10 -1.25999 -0.00000 0.00189 -0.00032 0.00157 -1.25842 D11 -0.36601 0.00024 0.00035 0.00002 0.00036 -0.36565 D12 3.05054 0.00022 -0.00009 0.00022 0.00013 3.05067 D13 2.68388 0.00007 0.00045 -0.00002 0.00043 2.68430 D14 -0.18276 0.00006 0.00002 0.00018 0.00019 -0.18257 D15 -0.00037 -0.00002 -0.00043 0.00014 -0.00030 -0.00066 D16 -2.87204 -0.00004 -0.00053 0.00004 -0.00049 -2.87253 D17 2.87147 0.00000 0.00003 -0.00007 -0.00005 2.87142 D18 -0.00020 -0.00002 -0.00008 -0.00017 -0.00025 -0.00044 D19 0.36616 -0.00027 -0.00043 -0.00017 -0.00060 0.36556 D20 -2.68375 -0.00010 -0.00014 -0.00019 -0.00033 -2.68408 D21 -3.05055 -0.00027 -0.00030 -0.00011 -0.00040 -3.05096 D22 0.18272 -0.00009 -0.00000 -0.00012 -0.00013 0.18260 D23 -2.58040 0.00005 0.00078 -0.00018 0.00059 -2.57981 D24 1.33799 0.00006 0.00070 -0.00006 0.00064 1.33863 D25 0.46999 -0.00012 0.00049 -0.00016 0.00033 0.47031 D26 -1.89481 -0.00011 0.00040 -0.00003 0.00037 -1.89444 D27 3.09304 -0.00001 -0.00272 -0.00013 -0.00285 3.09019 D28 -1.10542 -0.00001 -0.00283 -0.00017 -0.00300 -1.10842 D29 0.98175 -0.00001 -0.00270 -0.00016 -0.00286 0.97889 D30 -0.82227 0.00000 -0.00261 -0.00016 -0.00277 -0.82503 D31 1.26246 -0.00000 -0.00273 -0.00019 -0.00292 1.25954 D32 -2.93355 0.00000 -0.00259 -0.00019 -0.00278 -2.93633 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006681 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-9.693547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285350 0.082817 0.109502 2 6 0 -0.024860 0.510704 1.471345 3 6 0 1.201743 0.610071 2.056172 4 6 0 2.392229 -0.069696 1.612773 5 6 0 2.465451 -0.911915 0.544220 6 6 0 1.534261 -0.958122 -0.567753 7 6 0 1.286790 -2.297204 -1.227178 8 1 0 0.531485 -2.223120 -2.016300 9 1 0 2.207869 -2.681862 -1.692186 10 1 0 0.949103 -3.046939 -0.503426 11 1 0 1.671618 -0.149967 -1.282490 12 1 0 3.247543 -1.676658 0.561592 13 1 0 3.212459 -0.091608 2.328948 14 1 0 1.249041 1.029051 3.060355 15 1 0 -0.898284 0.691132 2.104873 16 6 0 -1.575386 -0.659015 -0.163897 17 1 0 -1.641696 -0.977920 -1.209158 18 1 0 -1.671453 -1.547981 0.468930 19 1 0 -2.447362 -0.017372 0.037393 20 1 0 -0.066697 0.845700 -0.634158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451055 0.000000 3 C 2.505786 1.362516 0.000000 4 C 3.074494 2.489816 1.440814 0.000000 5 C 2.957258 3.014143 2.489859 1.362534 0.000000 6 C 2.203000 2.957403 3.074863 2.506014 1.451115 7 C 3.150053 4.109355 4.386327 3.774799 2.538921 8 H 3.240925 4.466205 5.006121 4.611916 3.466374 9 H 4.135900 5.018515 5.089136 4.216652 2.863665 10 H 3.419784 4.183915 4.470916 3.927452 2.820497 11 H 2.412789 3.301232 3.456169 2.984672 2.132511 12 H 3.972589 4.039904 3.412946 2.102111 1.093984 13 H 4.146206 3.402719 2.147030 1.089111 2.101470 14 H 3.457926 2.101538 1.089112 2.147002 3.402637 15 H 2.174222 1.093975 2.102155 3.412989 4.039816 16 C 1.513029 2.538975 3.775147 4.387006 4.110201 17 H 2.168802 3.466304 4.611859 5.006068 4.466246 18 H 2.170247 2.820335 3.928330 4.472942 4.186194 19 H 2.165533 2.864193 4.217240 5.089813 5.019244 20 H 1.087580 2.132397 2.983678 3.454413 3.299933 6 7 8 9 10 6 C 0.000000 7 C 1.513018 0.000000 8 H 2.168886 1.094846 0.000000 9 H 2.165497 1.101173 1.767981 0.000000 10 H 2.170185 1.095423 1.772532 1.769442 0.000000 11 H 1.087580 2.182150 2.477164 2.620288 3.085678 12 H 2.174178 2.725679 3.784325 2.677848 2.880062 13 H 3.458045 4.606396 5.532824 4.887549 4.677510 14 H 4.146490 5.426632 6.071567 6.105479 5.422563 15 H 3.972435 4.980689 5.246062 5.953397 4.918255 16 C 3.149995 3.465008 3.211966 4.554185 3.491491 17 H 3.240138 3.211988 2.631486 4.237439 3.389858 18 H 3.420416 3.491320 3.388969 4.583148 3.171697 19 H 4.135762 4.554192 4.237512 5.635790 4.583310 20 H 2.412726 3.472959 3.418449 4.328599 4.025118 11 12 13 14 15 11 H 0.000000 12 H 2.866176 0.000000 13 H 3.926841 2.374271 0.000000 14 H 4.519840 4.190309 2.376098 0.000000 15 H 4.334290 5.017572 4.190596 2.374477 0.000000 16 C 3.471803 4.982226 5.427678 4.606817 2.725561 17 H 3.415982 5.246756 6.071784 5.532905 3.784336 18 H 4.024678 4.921551 5.425245 4.678233 2.878841 19 H 4.327316 5.954826 6.106579 4.888425 2.678823 20 H 2.105570 4.333162 4.517898 3.926094 2.866656 16 17 18 19 20 16 C 0.000000 17 H 1.094837 0.000000 18 H 1.095426 1.772522 0.000000 19 H 1.101165 1.767948 1.769469 0.000000 20 H 2.182076 2.477264 3.085733 2.619817 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): 2.2449706 2.1069048 1.1600397 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 351.9556003386 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-13362/557159/Gau-28195.chk" B after Tr= -0.000031 0.000040 0.000073 Rot= 1.000000 -0.000016 0.000021 0.000015 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) = -311.985045250 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.028822612 -0.016475644 -0.010726300 2 6 0.000015978 -0.000003467 -0.000007291 3 6 -0.000012357 0.000003909 0.000009341 4 6 0.000011698 -0.000023479 -0.000017253 5 6 -0.000009548 0.000018959 0.000006348 6 6 -0.028836480 0.016493086 0.010742988 7 6 0.000014744 0.000001737 -0.000000546 8 1 0.000000501 -0.000000377 -0.000000322 9 1 0.000000354 -0.000003792 -0.000002398 10 1 0.000000870 -0.000002452 -0.000002304 11 1 -0.000012262 -0.000004099 -0.000001350 12 1 -0.000001329 0.000001075 -0.000002528 13 1 -0.000003069 0.000000549 0.000002750 14 1 -0.000001108 -0.000000070 -0.000002066 15 1 -0.000001428 0.000003502 -0.000003093 16 6 0.000011549 -0.000005607 -0.000000603 17 1 -0.000001239 0.000000266 0.000000551 18 1 -0.000004156 0.000001351 -0.000000540 19 1 -0.000000768 0.000000557 0.000001525 20 1 0.000005438 -0.000006005 0.000003090 ------------------------------------------------------------------- Cartesian Forces: Max 0.028836480 RMS 0.006372104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034040469 RMS 0.003806607 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.57D-07 DEPred=-9.69D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.09D-03 DXMaxT set to 1.30D+00 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00123 0.00244 0.00324 0.00444 0.01686 Eigenvalues --- 0.02019 0.02169 0.02455 0.02872 0.04291 Eigenvalues --- 0.04689 0.06820 0.06862 0.06953 0.06993 Eigenvalues --- 0.10784 0.11911 0.12590 0.14252 0.15176 Eigenvalues --- 0.15297 0.15811 0.15908 0.16001 0.16010 Eigenvalues --- 0.16260 0.16373 0.16475 0.20636 0.22107 Eigenvalues --- 0.22554 0.26405 0.27397 0.28698 0.30139 Eigenvalues --- 0.30832 0.33344 0.33907 0.34002 0.34097 Eigenvalues --- 0.34173 0.34259 0.34348 0.34515 0.34899 Eigenvalues --- 0.35000 0.35054 0.35117 0.37446 0.48618 Eigenvalues --- 0.50564 0.58511 0.798001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.20678876D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.31672 -0.39550 0.07878 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046815 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74210 0.00023 0.00005 -0.00008 -0.00004 2.74206 R2 4.16307 -0.03404 -0.00000 0.00000 -0.00000 4.16307 R3 2.85921 -0.00000 -0.00003 0.00001 -0.00002 2.85919 R4 2.05523 -0.00001 -0.00001 -0.00002 -0.00002 2.05521 R5 2.57478 -0.00051 -0.00003 0.00001 -0.00003 2.57475 R6 2.06731 -0.00000 -0.00000 0.00000 -0.00000 2.06731 R7 2.72274 -0.00086 0.00002 -0.00001 0.00001 2.72275 R8 2.05812 -0.00000 -0.00000 -0.00001 -0.00001 2.05812 R9 2.57482 -0.00051 -0.00003 -0.00001 -0.00004 2.57478 R10 2.05812 -0.00000 0.00000 -0.00001 -0.00000 2.05812 R11 2.74221 0.00024 0.00005 -0.00006 -0.00001 2.74220 R12 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 R13 2.85919 0.00000 -0.00001 0.00002 0.00001 2.85920 R14 2.05523 -0.00000 -0.00001 -0.00001 -0.00002 2.05521 R15 2.06896 -0.00000 0.00000 0.00000 0.00001 2.06896 R16 2.08091 0.00000 0.00001 0.00000 0.00001 2.08092 R17 2.07005 -0.00000 0.00000 -0.00000 0.00000 2.07005 R18 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 R19 2.07006 -0.00000 -0.00001 -0.00000 -0.00001 2.07005 R20 2.08090 0.00000 0.00000 0.00000 0.00001 2.08091 A1 2.05695 0.00000 0.00002 0.00001 0.00003 2.05698 A2 1.98101 -0.00000 -0.00003 0.00000 -0.00003 1.98098 A3 1.97336 0.00000 0.00002 0.00002 0.00003 1.97339 A4 2.19685 -0.00146 -0.00003 0.00002 -0.00001 2.19684 A5 2.03623 0.00071 -0.00001 -0.00001 -0.00002 2.03621 A6 2.04672 0.00073 0.00004 -0.00000 0.00004 2.04676 A7 2.18626 -0.00271 -0.00002 -0.00002 -0.00003 2.18623 A8 2.05207 0.00130 0.00003 -0.00000 0.00003 2.05210 A9 2.01458 0.00135 -0.00000 0.00003 0.00003 2.01461 A10 2.18631 -0.00269 0.00003 -0.00003 0.00001 2.18632 A11 2.01462 0.00134 -0.00002 0.00002 -0.00001 2.01462 A12 2.05194 0.00130 -0.00000 0.00001 0.00000 2.05194 A13 2.19710 -0.00143 0.00010 0.00004 0.00014 2.19724 A14 2.04661 0.00072 -0.00002 -0.00002 -0.00004 2.04657 A15 2.03607 0.00070 -0.00009 -0.00003 -0.00011 2.03596 A16 2.05682 -0.00002 -0.00003 -0.00006 -0.00009 2.05673 A17 1.98110 0.00002 0.00006 0.00006 0.00012 1.98121 A18 1.97348 -0.00000 -0.00002 -0.00007 -0.00009 1.97339 A19 1.94667 -0.00000 -0.00001 0.00001 -0.00000 1.94666 A20 1.93520 0.00000 0.00002 -0.00001 0.00001 1.93521 A21 1.94788 0.00000 0.00003 0.00002 0.00005 1.94793 A22 1.87163 -0.00000 -0.00003 -0.00000 -0.00003 1.87160 A23 1.88584 -0.00000 -0.00001 -0.00001 -0.00002 1.88582 A24 1.87316 -0.00000 -0.00001 -0.00000 -0.00001 1.87315 A25 1.94654 0.00000 0.00001 0.00001 0.00001 1.94655 A26 1.94795 0.00001 -0.00000 0.00003 0.00003 1.94797 A27 1.93525 -0.00000 -0.00001 -0.00000 -0.00001 1.93523 A28 1.88583 -0.00000 0.00001 -0.00000 0.00000 1.88583 A29 1.87160 -0.00000 -0.00001 -0.00001 -0.00001 1.87159 A30 1.87321 -0.00000 0.00001 -0.00002 -0.00002 1.87319 D1 2.58183 -0.00008 0.00004 0.00019 0.00023 2.58206 D2 -0.46861 0.00008 0.00001 0.00010 0.00011 -0.46850 D3 -1.33676 -0.00008 0.00006 0.00023 0.00029 -1.33647 D4 1.89598 0.00008 0.00003 0.00014 0.00017 1.89616 D5 -3.08930 0.00000 0.00017 -0.00002 0.00016 -3.08915 D6 -0.97805 0.00000 0.00018 0.00000 0.00019 -0.97786 D7 1.10940 0.00000 0.00019 -0.00001 0.00018 1.10957 D8 0.82607 -0.00000 0.00017 -0.00005 0.00012 0.82619 D9 2.93732 0.00000 0.00018 -0.00003 0.00015 2.93747 D10 -1.25842 -0.00000 0.00019 -0.00005 0.00014 -1.25828 D11 -0.36565 0.00022 0.00012 -0.00002 0.00010 -0.36554 D12 3.05067 0.00022 0.00006 -0.00008 -0.00003 3.05064 D13 2.68430 0.00006 0.00016 0.00007 0.00022 2.68453 D14 -0.18257 0.00006 0.00009 0.00000 0.00009 -0.18247 D15 -0.00066 -0.00001 -0.00007 -0.00011 -0.00018 -0.00084 D16 -2.87253 -0.00002 -0.00013 -0.00009 -0.00022 -2.87275 D17 2.87142 0.00000 -0.00000 -0.00005 -0.00005 2.87137 D18 -0.00044 -0.00001 -0.00006 -0.00003 -0.00009 -0.00053 D19 0.36556 -0.00024 -0.00019 -0.00005 -0.00024 0.36531 D20 -2.68408 -0.00007 -0.00012 0.00003 -0.00009 -2.68417 D21 -3.05096 -0.00024 -0.00014 -0.00007 -0.00021 -3.05116 D22 0.18260 -0.00007 -0.00007 0.00002 -0.00006 0.18254 D23 -2.57981 0.00007 0.00014 0.00006 0.00020 -2.57961 D24 1.33863 0.00008 0.00015 0.00017 0.00032 1.33894 D25 0.47031 -0.00010 0.00008 -0.00002 0.00006 0.47037 D26 -1.89444 -0.00009 0.00008 0.00009 0.00017 -1.89426 D27 3.09019 0.00000 -0.00054 0.00005 -0.00048 3.08971 D28 -1.10842 -0.00000 -0.00057 0.00004 -0.00052 -1.10894 D29 0.97889 -0.00000 -0.00054 0.00004 -0.00050 0.97839 D30 -0.82503 0.00000 -0.00050 -0.00001 -0.00051 -0.82554 D31 1.25954 -0.00000 -0.00053 -0.00001 -0.00055 1.25899 D32 -2.93633 -0.00000 -0.00051 -0.00001 -0.00052 -2.93686 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.497035D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285357 0.082910 0.109589 2 6 0 -0.024917 0.510545 1.471500 3 6 0 1.201663 0.609877 2.056346 4 6 0 2.392205 -0.069653 1.612714 5 6 0 2.465446 -0.911693 0.544047 6 6 0 1.534102 -0.958222 -0.567776 7 6 0 1.286958 -2.297481 -1.226976 8 1 0 0.531167 -2.223843 -2.015678 9 1 0 2.207966 -2.681678 -1.692517 10 1 0 0.950084 -3.047387 -0.503023 11 1 0 1.671121 -0.150203 -1.282716 12 1 0 3.247726 -1.676249 0.561224 13 1 0 3.212525 -0.091513 2.328785 14 1 0 1.248961 1.028683 3.060598 15 1 0 -0.898377 0.690898 2.104997 16 6 0 -1.575462 -0.658685 -0.164071 17 1 0 -1.641644 -0.977549 -1.209352 18 1 0 -1.671840 -1.547642 0.468715 19 1 0 -2.447358 -0.016879 0.037065 20 1 0 -0.066465 0.845862 -0.633913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451035 0.000000 3 C 2.505750 1.362501 0.000000 4 C 3.074410 2.489789 1.440819 0.000000 5 C 2.957178 3.014106 2.489854 1.362514 0.000000 6 C 2.203000 2.957442 3.074975 2.506080 1.451109 7 C 3.150372 4.109477 4.386367 3.774736 2.538851 8 H 3.241077 4.466152 5.006088 4.611857 3.466319 9 H 4.136084 5.018670 5.089298 4.216773 2.863802 10 H 3.420580 4.184286 4.470933 3.927207 2.820260 11 H 2.412604 3.301339 3.456508 2.984957 2.132576 12 H 3.972567 4.039908 3.412937 2.102070 1.093985 13 H 4.146134 3.402711 2.147030 1.089110 2.101455 14 H 3.457900 2.101539 1.089109 2.147025 3.402635 15 H 2.174188 1.093973 2.102165 3.413020 4.039822 16 C 1.513019 2.538972 3.775172 4.387061 4.110278 17 H 2.168800 3.466294 4.611843 5.006023 4.466199 18 H 2.170254 2.820295 3.928419 4.473214 4.186555 19 H 2.165518 2.864263 4.217306 5.089875 5.019299 20 H 1.087569 2.132353 2.983510 3.454065 3.299570 6 7 8 9 10 6 C 0.000000 7 C 1.513023 0.000000 8 H 2.168892 1.094849 0.000000 9 H 2.165510 1.101177 1.767965 0.000000 10 H 2.170226 1.095423 1.772524 1.769436 0.000000 11 H 1.087570 2.182084 2.477238 2.620020 3.085691 12 H 2.174100 2.725472 3.784174 2.677935 2.879548 13 H 3.458086 4.606250 5.532710 4.887634 4.677068 14 H 4.146589 5.426611 6.071469 6.105618 5.422460 15 H 3.972438 4.980777 5.245882 5.953549 4.918674 16 C 3.149935 3.465382 3.211862 4.554446 3.492731 17 H 3.239962 3.212358 2.631448 4.237570 3.391193 18 H 3.420496 3.491721 3.388613 4.583651 3.173011 19 H 4.135696 4.554565 4.237458 5.636013 4.584570 20 H 2.412656 3.473339 3.418995 4.328651 4.025903 11 12 13 14 15 11 H 0.000000 12 H 2.866114 0.000000 13 H 3.927125 2.374216 0.000000 14 H 4.520218 4.190298 2.376126 0.000000 15 H 4.334324 5.017647 4.190675 2.374517 0.000000 16 C 3.471343 4.982432 5.427784 4.606850 2.725525 17 H 3.415303 5.246814 6.071774 5.532905 3.784319 18 H 4.024392 4.922116 5.425605 4.678288 2.878667 19 H 4.326830 5.955017 6.106704 4.888530 2.678924 20 H 2.105302 4.332812 4.517525 3.925963 2.866657 16 17 18 19 20 16 C 0.000000 17 H 1.094836 0.000000 18 H 1.095422 1.772520 0.000000 19 H 1.101168 1.767941 1.769459 0.000000 20 H 2.182083 2.477326 3.085753 2.619768 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): 2.2447879 2.1069741 1.1600055 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 351.9544489663 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-13362/557159/Gau-28195.chk" B after Tr= -0.000023 0.000010 0.000023 Rot= 1.000000 -0.000003 0.000004 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) = -311.985045267 A.U. after 6 cycles NFock= 6 Conv=0.87D-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 0.028819587 -0.016492604 -0.010732657 2 6 0.000002788 -0.000000642 0.000000245 3 6 -0.000000737 0.000003938 0.000004918 4 6 0.000002872 -0.000004630 -0.000002432 5 6 0.000000839 -0.000000690 -0.000003158 6 6 -0.028829884 0.016497692 0.010737521 7 6 0.000003518 -0.000003457 -0.000002744 8 1 0.000000553 0.000000978 0.000000106 9 1 0.000000458 0.000000164 0.000000101 10 1 -0.000000186 0.000000596 0.000000094 11 1 -0.000001062 -0.000000847 -0.000002296 12 1 0.000001311 0.000000429 0.000001378 13 1 -0.000000931 0.000000261 0.000000711 14 1 -0.000000369 -0.000000346 -0.000000609 15 1 -0.000000680 -0.000000117 0.000001019 16 6 0.000001833 0.000000932 -0.000001002 17 1 -0.000000099 0.000000011 -0.000000276 18 1 -0.000000951 -0.000000241 0.000000483 19 1 -0.000000791 -0.000000308 0.000000612 20 1 0.000001930 -0.000001120 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.028829884 RMS 0.006372330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034034487 RMS 0.003805928 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -1.71D-08 DEPred=-1.50D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.56D-03 DXMaxT set to 1.30D+00 ITU= 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00119 0.00244 0.00335 0.00445 0.01682 Eigenvalues --- 0.02021 0.02176 0.02462 0.02871 0.04299 Eigenvalues --- 0.04653 0.06821 0.06847 0.06953 0.06987 Eigenvalues --- 0.10038 0.11708 0.12414 0.13993 0.15080 Eigenvalues --- 0.15323 0.15862 0.15908 0.15984 0.16036 Eigenvalues --- 0.16331 0.16401 0.16462 0.20375 0.22094 Eigenvalues --- 0.22559 0.25614 0.26962 0.28403 0.29963 Eigenvalues --- 0.30883 0.33381 0.33934 0.34007 0.34097 Eigenvalues --- 0.34176 0.34266 0.34335 0.34513 0.34926 Eigenvalues --- 0.34982 0.35057 0.35116 0.37372 0.48667 Eigenvalues --- 0.50729 0.58799 0.808311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.18867505D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.95926 0.04074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009264 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 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 2.74206 0.00025 0.00000 0.00000 0.00000 2.74206 R2 4.16307 -0.03403 0.00000 0.00000 -0.00000 4.16307 R3 2.85919 -0.00000 0.00000 -0.00001 -0.00001 2.85919 R4 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 R5 2.57475 -0.00050 0.00000 -0.00000 0.00000 2.57475 R6 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R7 2.72275 -0.00086 -0.00000 0.00001 0.00001 2.72276 R8 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R9 2.57478 -0.00050 0.00000 -0.00000 -0.00000 2.57478 R10 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 R11 2.74220 0.00024 0.00000 0.00000 0.00000 2.74220 R12 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 R13 2.85920 0.00000 -0.00000 0.00001 0.00001 2.85921 R14 2.05521 0.00000 0.00000 -0.00000 0.00000 2.05521 R15 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 R16 2.08092 0.00000 -0.00000 0.00000 0.00000 2.08092 R17 2.07005 -0.00000 -0.00000 0.00000 0.00000 2.07005 R18 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 R19 2.07005 0.00000 0.00000 0.00000 0.00000 2.07005 R20 2.08091 0.00000 -0.00000 0.00000 0.00000 2.08091 A1 2.05698 -0.00000 -0.00000 0.00001 0.00001 2.05699 A2 1.98098 0.00000 0.00000 0.00001 0.00001 1.98099 A3 1.97339 -0.00000 -0.00000 0.00001 0.00001 1.97340 A4 2.19684 -0.00145 0.00000 0.00000 0.00000 2.19685 A5 2.03621 0.00071 0.00000 -0.00000 -0.00000 2.03621 A6 2.04676 0.00072 -0.00000 0.00000 0.00000 2.04676 A7 2.18623 -0.00270 0.00000 -0.00001 -0.00001 2.18622 A8 2.05210 0.00130 -0.00000 0.00001 0.00000 2.05210 A9 2.01461 0.00134 -0.00000 0.00001 0.00001 2.01462 A10 2.18632 -0.00270 -0.00000 -0.00000 0.00000 2.18632 A11 2.01462 0.00134 0.00000 -0.00001 -0.00001 2.01461 A12 2.05194 0.00130 -0.00000 0.00001 0.00000 2.05195 A13 2.19724 -0.00145 -0.00001 0.00002 0.00002 2.19725 A14 2.04657 0.00072 0.00000 -0.00002 -0.00002 2.04656 A15 2.03596 0.00071 0.00000 -0.00001 -0.00000 2.03595 A16 2.05673 -0.00001 0.00000 -0.00003 -0.00002 2.05671 A17 1.98121 0.00000 -0.00000 0.00003 0.00002 1.98123 A18 1.97339 -0.00000 0.00000 -0.00003 -0.00003 1.97336 A19 1.94666 -0.00000 0.00000 -0.00001 -0.00001 1.94666 A20 1.93521 -0.00000 -0.00000 -0.00001 -0.00001 1.93520 A21 1.94793 -0.00000 -0.00000 0.00001 0.00000 1.94793 A22 1.87160 0.00000 0.00000 0.00000 0.00000 1.87160 A23 1.88582 0.00000 0.00000 0.00000 0.00000 1.88582 A24 1.87315 0.00000 0.00000 0.00000 0.00000 1.87315 A25 1.94655 0.00000 -0.00000 0.00000 0.00000 1.94656 A26 1.94797 0.00000 -0.00000 0.00000 0.00000 1.94798 A27 1.93523 0.00000 0.00000 0.00000 0.00000 1.93524 A28 1.88583 -0.00000 -0.00000 0.00000 0.00000 1.88583 A29 1.87159 -0.00000 0.00000 0.00000 0.00000 1.87159 A30 1.87319 -0.00000 0.00000 -0.00001 -0.00001 1.87318 D1 2.58206 -0.00008 -0.00001 0.00010 0.00009 2.58215 D2 -0.46850 0.00008 -0.00000 0.00009 0.00008 -0.46842 D3 -1.33647 -0.00008 -0.00001 0.00014 0.00012 -1.33634 D4 1.89616 0.00008 -0.00001 0.00012 0.00012 1.89627 D5 -3.08915 0.00000 -0.00001 -0.00003 -0.00004 -3.08918 D6 -0.97786 0.00000 -0.00001 -0.00003 -0.00003 -0.97790 D7 1.10957 0.00000 -0.00001 -0.00004 -0.00005 1.10953 D8 0.82619 -0.00000 -0.00000 -0.00007 -0.00007 0.82611 D9 2.93747 -0.00000 -0.00001 -0.00006 -0.00007 2.93740 D10 -1.25828 -0.00000 -0.00001 -0.00008 -0.00008 -1.25836 D11 -0.36554 0.00022 -0.00000 -0.00001 -0.00001 -0.36556 D12 3.05064 0.00023 0.00000 -0.00001 -0.00001 3.05063 D13 2.68453 0.00005 -0.00001 0.00000 -0.00001 2.68452 D14 -0.18247 0.00006 -0.00000 0.00000 -0.00000 -0.18248 D15 -0.00084 0.00000 0.00001 -0.00005 -0.00004 -0.00088 D16 -2.87275 -0.00000 0.00001 -0.00004 -0.00003 -2.87278 D17 2.87137 0.00000 0.00000 -0.00005 -0.00005 2.87133 D18 -0.00053 -0.00000 0.00000 -0.00004 -0.00004 -0.00057 D19 0.36531 -0.00022 0.00001 -0.00004 -0.00003 0.36529 D20 -2.68417 -0.00005 0.00000 -0.00000 0.00000 -2.68417 D21 -3.05116 -0.00023 0.00001 -0.00004 -0.00004 -3.05120 D22 0.18254 -0.00006 0.00000 -0.00001 -0.00001 0.18254 D23 -2.57961 0.00008 -0.00001 0.00002 0.00002 -2.57959 D24 1.33894 0.00008 -0.00001 0.00008 0.00006 1.33901 D25 0.47037 -0.00009 -0.00000 -0.00001 -0.00001 0.47036 D26 -1.89426 -0.00008 -0.00001 0.00004 0.00003 -1.89423 D27 3.08971 0.00000 0.00002 0.00006 0.00008 3.08979 D28 -1.10894 0.00000 0.00002 0.00006 0.00008 -1.10886 D29 0.97839 0.00000 0.00002 0.00006 0.00008 0.97847 D30 -0.82554 -0.00000 0.00002 0.00003 0.00006 -0.82549 D31 1.25899 -0.00000 0.00002 0.00003 0.00005 1.25905 D32 -2.93686 -0.00000 0.00002 0.00003 0.00005 -2.93680 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-8.291600D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.451 -DE/DX = 0.0002 ! ! R2 R(1,6) 2.203 -DE/DX = -0.034 ! ! R3 R(1,16) 1.513 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3625 -DE/DX = -0.0005 ! ! R6 R(2,15) 1.094 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4408 -DE/DX = -0.0009 ! ! R8 R(3,14) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3625 -DE/DX = -0.0005 ! ! R10 R(4,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4511 -DE/DX = 0.0002 ! ! R12 R(5,12) 1.094 -DE/DX = 0.0 ! ! R13 R(6,7) 1.513 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0876 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R16 R(7,9) 1.1012 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,16) 117.8561 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.5018 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.0671 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.8698 -DE/DX = -0.0015 ! ! A5 A(1,2,15) 116.6662 -DE/DX = 0.0007 ! ! A6 A(3,2,15) 117.2706 -DE/DX = 0.0007 ! ! A7 A(2,3,4) 125.262 -DE/DX = -0.0027 ! ! A8 A(2,3,14) 117.5764 -DE/DX = 0.0013 ! ! A9 A(4,3,14) 115.4287 -DE/DX = 0.0013 ! ! A10 A(3,4,5) 125.2667 -DE/DX = -0.0027 ! ! A11 A(3,4,13) 115.429 -DE/DX = 0.0013 ! ! A12 A(5,4,13) 117.5676 -DE/DX = 0.0013 ! ! A13 A(4,5,6) 125.8923 -DE/DX = -0.0015 ! ! A14 A(4,5,12) 117.2601 -DE/DX = 0.0007 ! ! A15 A(6,5,12) 116.6517 -DE/DX = 0.0007 ! ! A16 A(5,6,7) 117.842 -DE/DX = 0.0 ! ! A17 A(5,6,11) 113.515 -DE/DX = 0.0 ! ! A18 A(7,6,11) 113.0668 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.5357 -DE/DX = 0.0 ! ! A20 A(6,7,9) 110.8794 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.608 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.2346 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.0496 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.3235 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.5293 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6107 -DE/DX = 0.0 ! ! A27 A(1,16,19) 110.8808 -DE/DX = 0.0 ! ! A28 A(17,16,18) 108.0502 -DE/DX = 0.0 ! ! A29 A(17,16,19) 107.234 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.3261 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 147.9413 -DE/DX = -0.0001 ! ! D2 D(16,1,2,15) -26.8429 -DE/DX = 0.0001 ! ! D3 D(20,1,2,3) -76.574 -DE/DX = -0.0001 ! ! D4 D(20,1,2,15) 108.6418 -DE/DX = 0.0001 ! ! D5 D(2,1,16,17) -176.995 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -56.0275 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 63.5739 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 47.337 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) 168.3045 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -72.0942 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -20.9439 -DE/DX = 0.0002 ! ! D12 D(1,2,3,14) 174.7889 -DE/DX = 0.0002 ! ! D13 D(15,2,3,4) 153.8122 -DE/DX = 0.0001 ! ! D14 D(15,2,3,14) -10.455 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.0483 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -164.5964 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 164.5176 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.0305 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 20.9309 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) -153.7915 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) -174.8187 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) 10.4589 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) -147.8005 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 76.7158 -DE/DX = 0.0001 ! ! D25 D(12,5,6,7) 26.9504 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) -108.5333 -DE/DX = -0.0001 ! ! D27 D(5,6,7,8) 177.0271 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -63.5377 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 56.0577 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -47.3002 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 72.1351 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) -168.2696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02653706 RMS(Int)= 0.00164263 Iteration 2 RMS(Cart)= 0.00008441 RMS(Int)= 0.00164201 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00164201 Iteration 1 RMS(Cart)= 0.00065582 RMS(Int)= 0.00004064 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308398 0.093327 0.113037 2 6 0 -0.033095 0.514696 1.473616 3 6 0 1.197691 0.606778 2.052507 4 6 0 2.389293 -0.073312 1.608443 5 6 0 2.472754 -0.916321 0.540346 6 6 0 1.552337 -0.971462 -0.579709 7 6 0 1.319219 -2.314035 -1.237287 8 1 0 0.570471 -2.247080 -2.033269 9 1 0 2.246795 -2.694161 -1.693027 10 1 0 0.979921 -3.063825 -0.514346 11 1 0 1.691312 -0.164719 -1.295712 12 1 0 3.258665 -1.676939 0.565064 13 1 0 3.207012 -0.093960 2.327518 14 1 0 1.248408 1.023284 3.057547 15 1 0 -0.900989 0.697772 2.113946 16 6 0 -1.605382 -0.639576 -0.151350 17 1 0 -1.682983 -0.954471 -1.197048 18 1 0 -1.701368 -1.530090 0.479304 19 1 0 -2.471530 0.006757 0.059876 20 1 0 -0.091630 0.857435 -0.629900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450695 0.000000 3 C 2.508680 1.363242 0.000000 4 C 3.088938 2.496376 1.442092 0.000000 5 C 2.989446 3.032834 2.496447 1.363253 0.000000 6 C 2.253000 2.989716 3.089527 2.509020 1.450770 7 C 3.204358 4.144812 4.400985 3.776781 2.538549 8 H 3.294927 4.504435 5.023094 4.614698 3.465991 9 H 4.190581 5.051958 5.101552 4.217683 2.863516 10 H 3.467130 4.217109 4.484360 3.928833 2.820054 11 H 2.459675 3.332321 3.471231 2.988252 2.132291 12 H 4.007755 4.057636 3.416937 2.101443 1.093986 13 H 4.158979 3.405569 2.145701 1.089110 2.099856 14 H 3.458121 2.099940 1.089108 2.145704 3.405494 15 H 2.172591 1.093975 2.101550 3.417025 4.057543 16 C 1.513016 2.538689 3.777248 4.401699 4.145628 17 H 2.168799 3.465982 4.614693 5.023012 4.504459 18 H 2.170254 2.820096 3.930104 4.486720 4.219447 19 H 2.165517 2.864023 4.218268 5.102163 5.052610 20 H 1.087568 2.132059 2.986718 3.468638 3.330429 6 7 8 9 10 6 C 0.000000 7 C 1.513028 0.000000 8 H 2.168893 1.094849 0.000000 9 H 2.165511 1.101177 1.767968 0.000000 10 H 2.170234 1.095423 1.772526 1.769438 0.000000 11 H 1.087570 2.182069 2.477196 2.620018 3.085681 12 H 2.172500 2.723199 3.781902 2.675368 2.877717 13 H 3.458313 4.604382 5.532064 4.883425 4.675064 14 H 4.159450 5.439515 6.088619 6.114256 5.434609 15 H 4.007609 5.023054 5.294973 5.992228 4.959371 16 C 3.203878 3.540674 3.295455 4.630050 3.562660 17 H 3.293735 3.295945 2.729131 4.326162 3.465042 18 H 3.467012 3.561630 3.462419 4.654254 3.244842 19 H 4.190166 4.630172 4.326061 5.712287 4.655182 20 H 2.459678 3.523868 3.470711 4.383185 4.066677 11 12 13 14 15 11 H 0.000000 12 H 2.864592 0.000000 13 H 3.928123 2.369543 0.000000 14 H 4.534135 4.188652 2.370086 0.000000 15 H 4.369174 5.033985 4.189048 2.369863 0.000000 16 C 3.521825 5.024771 5.440737 4.605023 2.723276 17 H 3.466888 5.295931 6.088933 5.532283 3.782077 18 H 4.065120 4.962947 5.437882 4.676349 2.876809 19 H 4.381356 5.993762 6.115406 4.884394 2.676435 20 H 2.160322 4.367547 4.531282 3.926891 2.865178 16 17 18 19 20 16 C 0.000000 17 H 1.094836 0.000000 18 H 1.095423 1.772521 0.000000 19 H 1.101170 1.767943 1.769454 0.000000 20 H 2.182086 2.477310 3.085752 2.619803 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): 2.1832211 2.1130956 1.1452827 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 350.5965408126 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-13362/557159/Gau-28195.chk" B after Tr= -0.001586 -0.001142 -0.002478 Rot= 1.000000 -0.000014 0.000008 0.000006 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) = -311.981697936 A.U. after 10 cycles NFock= 10 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 0.026682406 -0.014361115 -0.008441837 2 6 -0.000095104 -0.001046840 -0.002100357 3 6 0.001990143 -0.000501905 -0.000389207 4 6 -0.001316693 0.001383216 0.000839999 5 6 -0.001847230 -0.000046696 -0.001445676 6 6 -0.025220518 0.015337406 0.010882639 7 6 -0.000510358 0.000339820 0.000322630 8 1 -0.000050963 0.000052009 0.000002773 9 1 0.000139569 -0.000031809 -0.000061371 10 1 0.000043027 0.000000425 -0.000045327 11 1 -0.002123801 0.001137435 0.000659058 12 1 -0.000255445 -0.000482056 0.000377957 13 1 0.000040836 0.000106984 0.000052227 14 1 0.000094858 0.000076533 0.000031975 15 1 -0.000090797 -0.000576618 0.000312872 16 6 0.000617292 -0.000306069 -0.000096567 17 1 0.000057599 -0.000016617 -0.000043280 18 1 -0.000041049 0.000045932 -0.000014618 19 1 -0.000107334 0.000108927 0.000029598 20 1 0.001993561 -0.001218960 -0.000873488 ------------------------------------------------------------------- Cartesian Forces: Max 0.026682406 RMS 0.005792726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034967933 RMS 0.003952690 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 --- 0.00119 0.00244 0.00334 0.00445 0.01681 Eigenvalues --- 0.02020 0.02176 0.02461 0.02870 0.04299 Eigenvalues --- 0.04654 0.06821 0.06847 0.06953 0.06987 Eigenvalues --- 0.10038 0.11709 0.12415 0.13993 0.15081 Eigenvalues --- 0.15325 0.15863 0.15910 0.15984 0.16036 Eigenvalues --- 0.16331 0.16402 0.16463 0.20372 0.22095 Eigenvalues --- 0.22559 0.25615 0.26961 0.28402 0.29963 Eigenvalues --- 0.30886 0.33381 0.33935 0.34007 0.34097 Eigenvalues --- 0.34176 0.34266 0.34335 0.34513 0.34926 Eigenvalues --- 0.34982 0.35057 0.35116 0.37373 0.48667 Eigenvalues --- 0.50723 0.58807 0.808311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.40921000D-03 EMin= 1.19279057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07575328 RMS(Int)= 0.00288175 Iteration 2 RMS(Cart)= 0.00354553 RMS(Int)= 0.00026560 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00026556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026556 Iteration 1 RMS(Cart)= 0.00005298 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74142 -0.00152 0.00000 -0.03312 -0.03307 2.70835 R2 4.25755 -0.03497 0.00000 0.00000 0.00000 4.25755 R3 2.85919 -0.00035 0.00000 -0.00212 -0.00212 2.85707 R4 2.05521 0.00014 0.00000 -0.00524 -0.00524 2.04996 R5 2.57615 0.00013 0.00000 0.01784 0.01773 2.59388 R6 2.06731 0.00016 0.00000 -0.00020 -0.00020 2.06711 R7 2.72516 -0.00269 0.00000 -0.02520 -0.02539 2.69977 R8 2.05812 0.00006 0.00000 0.00012 0.00012 2.05824 R9 2.57618 0.00013 0.00000 0.01863 0.01852 2.59470 R10 2.05812 0.00006 0.00000 0.00048 0.00048 2.05860 R11 2.74156 -0.00152 0.00000 -0.03328 -0.03323 2.70833 R12 2.06733 0.00016 0.00000 -0.00029 -0.00029 2.06704 R13 2.85921 -0.00036 0.00000 -0.00135 -0.00135 2.85786 R14 2.05521 0.00014 0.00000 -0.00595 -0.00595 2.04926 R15 2.06896 0.00004 0.00000 0.00024 0.00024 2.06921 R16 2.08092 0.00015 0.00000 -0.00036 -0.00036 2.08057 R17 2.07005 -0.00004 0.00000 -0.00033 -0.00033 2.06972 R18 2.06894 0.00004 0.00000 0.00013 0.00013 2.06907 R19 2.07005 -0.00004 0.00000 -0.00040 -0.00040 2.06965 R20 2.08091 0.00015 0.00000 -0.00020 -0.00020 2.08071 A1 2.05699 0.00039 0.00000 0.02026 0.01967 2.07665 A2 1.98099 0.00041 0.00000 0.01627 0.01562 1.99661 A3 1.97340 0.00014 0.00000 0.00699 0.00624 1.97964 A4 2.20089 -0.00163 0.00000 -0.00402 -0.00451 2.19637 A5 2.03422 0.00081 0.00000 0.00941 0.00937 2.04360 A6 2.04474 0.00080 0.00000 -0.00804 -0.00806 2.03669 A7 2.19370 -0.00260 0.00000 -0.01178 -0.01283 2.18088 A8 2.04850 0.00133 0.00000 -0.00086 -0.00104 2.04746 A9 2.01090 0.00130 0.00000 0.00013 -0.00004 2.01086 A10 2.19380 -0.00261 0.00000 -0.01062 -0.01162 2.18218 A11 2.01090 0.00131 0.00000 -0.00063 -0.00075 2.01015 A12 2.04834 0.00133 0.00000 -0.00067 -0.00080 2.04754 A13 2.20130 -0.00164 0.00000 -0.00320 -0.00367 2.19763 A14 2.04454 0.00080 0.00000 -0.00828 -0.00827 2.03627 A15 2.03397 0.00082 0.00000 0.00901 0.00899 2.04296 A16 2.05671 0.00039 0.00000 0.02032 0.01971 2.07642 A17 1.98123 0.00041 0.00000 0.01693 0.01627 1.99751 A18 1.97336 0.00014 0.00000 0.00669 0.00592 1.97929 A19 1.94666 -0.00008 0.00000 -0.00220 -0.00220 1.94446 A20 1.93520 -0.00003 0.00000 0.00339 0.00338 1.93859 A21 1.94793 0.00007 0.00000 0.00090 0.00089 1.94882 A22 1.87160 0.00005 0.00000 -0.00263 -0.00262 1.86898 A23 1.88582 0.00001 0.00000 -0.00182 -0.00182 1.88400 A24 1.87315 -0.00001 0.00000 0.00228 0.00227 1.87542 A25 1.94656 -0.00008 0.00000 -0.00286 -0.00286 1.94369 A26 1.94798 0.00007 0.00000 0.00044 0.00043 1.94841 A27 1.93524 -0.00003 0.00000 0.00363 0.00362 1.93886 A28 1.88583 0.00001 0.00000 -0.00151 -0.00151 1.88432 A29 1.87159 0.00005 0.00000 -0.00231 -0.00230 1.86928 A30 1.87318 -0.00001 0.00000 0.00259 0.00258 1.87577 D1 2.58238 0.00024 0.00000 0.10861 0.10834 2.69072 D2 -0.46865 0.00042 0.00000 0.14496 0.14488 -0.32376 D3 -1.33611 0.00141 0.00000 0.16284 0.16292 -1.17319 D4 1.89604 0.00159 0.00000 0.19919 0.19946 2.09550 D5 -3.08918 0.00065 0.00000 0.06309 0.06312 -3.02606 D6 -0.97790 0.00066 0.00000 0.05946 0.05950 -0.91840 D7 1.10953 0.00067 0.00000 0.06547 0.06551 1.17503 D8 0.82611 -0.00062 0.00000 0.00520 0.00516 0.83127 D9 2.93740 -0.00062 0.00000 0.00157 0.00153 2.93893 D10 -1.25836 -0.00061 0.00000 0.00758 0.00754 -1.25082 D11 -0.36616 0.00076 0.00000 -0.08423 -0.08422 -0.45038 D12 3.05000 0.00036 0.00000 -0.02838 -0.02844 3.02155 D13 2.68438 0.00058 0.00000 -0.11996 -0.11983 2.56456 D14 -0.18265 0.00018 0.00000 -0.06411 -0.06405 -0.24670 D15 -0.00089 0.00000 0.00000 0.00073 0.00073 -0.00016 D16 -2.87279 -0.00041 0.00000 0.05290 0.05284 -2.81995 D17 2.87132 0.00041 0.00000 -0.05415 -0.05410 2.81723 D18 -0.00057 0.00000 0.00000 -0.00198 -0.00199 -0.00256 D19 0.36589 -0.00076 0.00000 0.08290 0.08289 0.44878 D20 -2.68403 -0.00058 0.00000 0.11609 0.11597 -2.56806 D21 -3.05057 -0.00036 0.00000 0.02969 0.02974 -3.02083 D22 0.18270 -0.00018 0.00000 0.06288 0.06281 0.24552 D23 -2.57982 -0.00024 0.00000 -0.10621 -0.10594 -2.68575 D24 1.33878 -0.00141 0.00000 -0.16081 -0.16090 1.17787 D25 0.47059 -0.00042 0.00000 -0.14002 -0.13993 0.33066 D26 -1.89400 -0.00159 0.00000 -0.19462 -0.19490 -2.08890 D27 3.08979 -0.00065 0.00000 -0.06865 -0.06868 3.02111 D28 -1.10886 -0.00067 0.00000 -0.07115 -0.07119 -1.18005 D29 0.97847 -0.00066 0.00000 -0.06540 -0.06543 0.91304 D30 -0.82549 0.00062 0.00000 -0.01000 -0.00996 -0.83545 D31 1.25905 0.00061 0.00000 -0.01250 -0.01247 1.24658 D32 -2.93680 0.00062 0.00000 -0.00675 -0.00672 -2.94352 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.242698 0.001800 NO RMS Displacement 0.075607 0.001200 NO Predicted change in Energy=-9.078170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310862 0.072262 0.138141 2 6 0 -0.029906 0.484505 1.481708 3 6 0 1.218742 0.647114 2.028088 4 6 0 2.398958 -0.026921 1.587841 5 6 0 2.451386 -0.932218 0.556835 6 6 0 1.549352 -0.993041 -0.555215 7 6 0 1.340881 -2.315932 -1.257782 8 1 0 0.542658 -2.250525 -2.004465 9 1 0 2.253511 -2.631393 -1.786712 10 1 0 1.078551 -3.111456 -0.552168 11 1 0 1.616928 -0.150474 -1.234542 12 1 0 3.178621 -1.743666 0.652483 13 1 0 3.222210 -0.033504 2.301231 14 1 0 1.274816 1.075783 3.027784 15 1 0 -0.880036 0.569342 2.164809 16 6 0 -1.624195 -0.615885 -0.157554 17 1 0 -1.660536 -0.979392 -1.189716 18 1 0 -1.791280 -1.469925 0.507418 19 1 0 -2.471566 0.075066 -0.027580 20 1 0 -0.019731 0.790355 -0.621046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433197 0.000000 3 C 2.498408 1.372623 0.000000 4 C 3.074833 2.484392 1.428654 0.000000 5 C 2.968888 3.003215 2.485616 1.373056 0.000000 6 C 2.253000 2.970902 3.077803 2.499582 1.433186 7 C 3.221850 4.150459 4.426228 3.802192 2.537857 8 H 3.273315 4.467843 5.011475 4.614643 3.455638 9 H 4.194140 5.060176 5.135373 4.265212 2.901476 10 H 3.541618 4.277414 4.561165 3.979632 2.804219 11 H 2.377023 3.239332 3.382225 2.931327 2.125200 12 H 3.967195 3.993370 3.383674 2.104752 1.093832 13 H 4.144001 3.393553 2.133479 1.089363 2.108263 14 H 3.445500 2.107667 1.089172 2.133797 3.394403 15 H 2.162968 1.093867 2.104663 3.382340 3.992321 16 C 1.511894 2.537676 3.801906 4.424821 4.149792 17 H 2.165825 3.455207 4.614111 5.010142 4.467725 18 H 2.169410 2.805615 3.981773 4.561542 4.276889 19 H 2.167052 2.899534 4.262790 5.132445 5.058816 20 H 1.084794 2.124905 2.927839 3.375971 3.234359 6 7 8 9 10 6 C 0.000000 7 C 1.512316 0.000000 8 H 2.166800 1.094977 0.000000 9 H 2.167169 1.100989 1.766209 0.000000 10 H 2.170103 1.095247 1.771313 1.770619 0.000000 11 H 1.084422 2.183106 2.481341 2.620132 3.085920 12 H 2.162520 2.711805 3.776848 2.755642 2.780707 13 H 3.446513 4.627683 5.534817 4.939503 4.712850 14 H 4.146479 5.465727 6.076505 6.154703 5.512491 15 H 3.967555 4.997139 5.230540 5.973134 4.976575 16 C 3.220525 3.590590 3.283044 4.664014 3.699788 17 H 3.272027 3.286256 2.670891 4.290137 3.529131 18 H 3.537856 3.693520 3.516555 4.792950 3.471783 19 H 4.193690 4.665299 4.289755 5.722396 4.799213 20 H 2.376311 3.450465 3.387784 4.270218 4.054022 11 12 13 14 15 11 H 0.000000 12 H 2.921988 0.000000 13 H 3.884881 2.375906 0.000000 14 H 4.448389 4.149196 2.356000 0.000000 15 H 4.278848 4.910176 4.148548 2.375836 0.000000 16 C 3.446939 4.999509 5.465568 4.627352 2.711439 17 H 3.380959 5.234048 6.076399 5.534198 3.776320 18 H 4.048611 4.979547 5.515083 4.715275 2.781352 19 H 4.268888 5.974520 6.152579 4.936807 2.753878 20 H 1.984990 4.274645 4.441691 3.882175 2.924031 16 17 18 19 20 16 C 0.000000 17 H 1.094904 0.000000 18 H 1.095212 1.771434 0.000000 19 H 1.101065 1.766412 1.770878 0.000000 20 H 2.183264 2.479442 3.085560 2.622086 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): 2.1881595 2.1110811 1.1408676 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 351.1784060093 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000964 -0.001189 -0.000255 Rot= 0.999998 0.001679 -0.000900 -0.000575 Ang= 0.23 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) = -311.982664919 A.U. after 13 cycles NFock= 13 Conv=0.89D-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 0.016335739 -0.007441648 -0.004519137 2 6 -0.001834704 -0.000897226 -0.002826205 3 6 0.002152478 -0.000822363 0.001027349 4 6 -0.000599823 0.000969523 0.001926955 5 6 -0.001287582 -0.000770665 -0.002623780 6 6 -0.014320306 0.009553214 0.006911429 7 6 -0.000212976 -0.000065970 0.000171657 8 1 -0.000126909 -0.000009300 0.000019641 9 1 -0.000042115 0.000080540 -0.000056268 10 1 0.000080536 -0.000059992 0.000005185 11 1 -0.000232264 -0.000028126 0.000149361 12 1 -0.000252037 -0.000259093 0.000160357 13 1 0.000254309 0.000328121 -0.000298199 14 1 0.000127087 0.000541311 -0.000109720 15 1 -0.000035235 -0.000252041 -0.000014320 16 6 0.000071771 -0.000322511 -0.000041956 17 1 -0.000036182 -0.000166406 -0.000065154 18 1 -0.000150056 0.000002992 0.000058463 19 1 0.000100615 -0.000021793 -0.000089447 20 1 0.000007653 -0.000358568 0.000213790 ------------------------------------------------------------------- Cartesian Forces: Max 0.016335739 RMS 0.003466010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019325747 RMS 0.002209009 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= -9.67D-04 DEPred=-9.08D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 2.1821D+00 1.5956D+00 Trust test= 1.07D+00 RLast= 5.32D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00243 0.00377 0.00453 0.01681 Eigenvalues --- 0.02036 0.02236 0.02503 0.02926 0.03914 Eigenvalues --- 0.04603 0.06815 0.06843 0.06948 0.06981 Eigenvalues --- 0.10109 0.11741 0.12557 0.14163 0.15085 Eigenvalues --- 0.15291 0.15839 0.15864 0.15973 0.16025 Eigenvalues --- 0.16322 0.16387 0.16464 0.20484 0.22127 Eigenvalues --- 0.22479 0.25595 0.26800 0.28406 0.29919 Eigenvalues --- 0.30635 0.33407 0.33933 0.34007 0.34098 Eigenvalues --- 0.34176 0.34271 0.34336 0.34511 0.34926 Eigenvalues --- 0.34981 0.35056 0.35117 0.37415 0.48695 Eigenvalues --- 0.50735 0.59248 0.808231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.81036995D-04 EMin= 1.14532622D-03 Quartic linear search produced a step of 0.27495. Iteration 1 RMS(Cart)= 0.05102544 RMS(Int)= 0.00189764 Iteration 2 RMS(Cart)= 0.00199978 RMS(Int)= 0.00010796 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00010794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010794 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70835 -0.00172 -0.00909 -0.01216 -0.02123 2.68712 R2 4.25755 -0.01933 0.00000 0.00000 0.00000 4.25755 R3 2.85707 0.00027 -0.00058 0.00235 0.00177 2.85884 R4 2.04996 -0.00039 -0.00144 -0.00224 -0.00369 2.04628 R5 2.59388 0.00193 0.00487 0.00824 0.01307 2.60695 R6 2.06711 -0.00000 -0.00006 0.00001 -0.00005 2.06706 R7 2.69977 -0.00106 -0.00698 -0.00625 -0.01331 2.68646 R8 2.05824 0.00012 0.00003 0.00036 0.00039 2.05863 R9 2.59470 0.00135 0.00509 0.00693 0.01198 2.60668 R10 2.05860 -0.00001 0.00013 -0.00008 0.00005 2.05865 R11 2.70833 -0.00168 -0.00914 -0.01192 -0.02104 2.68729 R12 2.06704 0.00004 -0.00008 0.00006 -0.00002 2.06702 R13 2.85786 0.00002 -0.00037 0.00088 0.00051 2.85837 R14 2.04926 -0.00013 -0.00164 -0.00101 -0.00265 2.04661 R15 2.06921 0.00008 0.00007 0.00046 0.00053 2.06973 R16 2.08057 -0.00003 -0.00010 -0.00034 -0.00044 2.08013 R17 2.06972 0.00003 -0.00009 -0.00023 -0.00032 2.06939 R18 2.06907 0.00012 0.00004 0.00061 0.00064 2.06971 R19 2.06965 0.00006 -0.00011 -0.00016 -0.00027 2.06938 R20 2.08071 -0.00010 -0.00005 -0.00056 -0.00062 2.08010 A1 2.07665 0.00032 0.00541 0.00224 0.00740 2.08405 A2 1.99661 -0.00002 0.00429 0.00401 0.00806 2.00467 A3 1.97964 -0.00005 0.00172 -0.00256 -0.00116 1.97849 A4 2.19637 -0.00069 -0.00124 0.00174 0.00027 2.19664 A5 2.04360 0.00026 0.00258 0.00099 0.00352 2.04712 A6 2.03669 0.00041 -0.00221 -0.00375 -0.00600 2.03068 A7 2.18088 -0.00177 -0.00353 -0.00138 -0.00528 2.17560 A8 2.04746 0.00094 -0.00029 0.00173 0.00143 2.04888 A9 2.01086 0.00085 -0.00001 0.00259 0.00256 2.01342 A10 2.18218 -0.00200 -0.00319 -0.00323 -0.00680 2.17538 A11 2.01015 0.00108 -0.00021 0.00436 0.00414 2.01429 A12 2.04754 0.00091 -0.00022 0.00047 0.00024 2.04778 A13 2.19763 -0.00083 -0.00101 -0.00035 -0.00159 2.19604 A14 2.03627 0.00044 -0.00227 -0.00263 -0.00494 2.03132 A15 2.04296 0.00036 0.00247 0.00168 0.00410 2.04706 A16 2.07642 0.00022 0.00542 0.00217 0.00734 2.08376 A17 1.99751 0.00004 0.00447 0.00377 0.00798 2.00549 A18 1.97929 -0.00002 0.00163 -0.00143 -0.00013 1.97916 A19 1.94446 -0.00002 -0.00060 -0.00062 -0.00122 1.94324 A20 1.93859 -0.00005 0.00093 0.00061 0.00153 1.94012 A21 1.94882 0.00006 0.00024 0.00046 0.00070 1.94953 A22 1.86898 0.00002 -0.00072 -0.00206 -0.00278 1.86620 A23 1.88400 -0.00001 -0.00050 -0.00044 -0.00095 1.88305 A24 1.87542 0.00000 0.00062 0.00201 0.00263 1.87805 A25 1.94369 0.00011 -0.00079 -0.00017 -0.00095 1.94274 A26 1.94841 0.00014 0.00012 0.00152 0.00164 1.95005 A27 1.93886 -0.00009 0.00100 0.00026 0.00126 1.94012 A28 1.88432 -0.00010 -0.00041 -0.00072 -0.00113 1.88319 A29 1.86928 -0.00002 -0.00063 -0.00231 -0.00294 1.86634 A30 1.87577 -0.00005 0.00071 0.00128 0.00198 1.87775 D1 2.69072 -0.00030 0.02979 0.00108 0.03073 2.72145 D2 -0.32376 -0.00016 0.03984 0.01124 0.05104 -0.27272 D3 -1.17319 0.00001 0.04479 0.00499 0.04982 -1.12337 D4 2.09550 0.00015 0.05484 0.01515 0.07013 2.16564 D5 -3.02606 0.00024 0.01735 0.06425 0.08160 -2.94446 D6 -0.91840 0.00028 0.01636 0.06426 0.08062 -0.83778 D7 1.17503 0.00025 0.01801 0.06709 0.08511 1.26014 D8 0.83127 -0.00008 0.00142 0.05784 0.05926 0.89053 D9 2.93893 -0.00003 0.00042 0.05786 0.05828 2.99721 D10 -1.25082 -0.00006 0.00207 0.06069 0.06277 -1.18805 D11 -0.45038 0.00004 -0.02316 -0.00360 -0.02677 -0.47715 D12 3.02155 -0.00022 -0.00782 -0.01483 -0.02269 2.99887 D13 2.56456 -0.00011 -0.03295 -0.01342 -0.04630 2.51825 D14 -0.24670 -0.00037 -0.01761 -0.02465 -0.04222 -0.28891 D15 -0.00016 -0.00011 0.00020 0.00102 0.00122 0.00106 D16 -2.81995 -0.00027 0.01453 -0.00495 0.00957 -2.81038 D17 2.81723 0.00018 -0.01487 0.01191 -0.00295 2.81428 D18 -0.00256 0.00001 -0.00055 0.00595 0.00540 0.00284 D19 0.44878 -0.00011 0.02279 0.00783 0.03063 0.47941 D20 -2.56806 0.00016 0.03189 0.02045 0.05227 -2.51579 D21 -3.02083 0.00007 0.00818 0.01453 0.02275 -2.99808 D22 0.24552 0.00034 0.01727 0.02715 0.04438 0.28990 D23 -2.68575 0.00029 -0.02913 -0.01008 -0.03906 -2.72481 D24 1.17787 -0.00001 -0.04424 -0.01555 -0.05982 1.11805 D25 0.33066 0.00002 -0.03847 -0.02301 -0.06145 0.26921 D26 -2.08890 -0.00028 -0.05359 -0.02848 -0.08221 -2.17111 D27 3.02111 -0.00024 -0.01888 -0.06397 -0.08285 2.93826 D28 -1.18005 -0.00026 -0.01957 -0.06657 -0.08614 -1.26619 D29 0.91304 -0.00025 -0.01799 -0.06329 -0.08128 0.83176 D30 -0.83545 0.00008 -0.00274 -0.05655 -0.05928 -0.89474 D31 1.24658 0.00006 -0.00343 -0.05915 -0.06258 1.18400 D32 -2.94352 0.00006 -0.00185 -0.05587 -0.05771 -3.00123 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.173538 0.001800 NO RMS Displacement 0.050977 0.001200 NO Predicted change in Energy=-1.957623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310044 0.066057 0.148265 2 6 0 -0.028665 0.472798 1.481445 3 6 0 1.227074 0.656067 2.022428 4 6 0 2.400887 -0.017546 1.587242 5 6 0 2.440421 -0.943166 0.565286 6 6 0 1.551952 -0.997004 -0.543748 7 6 0 1.348371 -2.308781 -1.268804 8 1 0 0.498388 -2.255774 -1.957502 9 1 0 2.232093 -2.571764 -1.870089 10 1 0 1.165256 -3.132815 -0.571217 11 1 0 1.597584 -0.141775 -1.206647 12 1 0 3.134059 -1.779195 0.693201 13 1 0 3.228984 -0.018347 2.295071 14 1 0 1.285064 1.100322 3.015415 15 1 0 -0.869650 0.520761 2.179253 16 6 0 -1.628171 -0.609468 -0.159733 17 1 0 -1.628194 -1.042071 -1.165921 18 1 0 -1.848305 -1.412262 0.551770 19 1 0 -2.461569 0.108478 -0.119412 20 1 0 0.002966 0.765582 -0.616745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421965 0.000000 3 C 2.494660 1.379540 0.000000 4 C 3.070308 2.480797 1.421611 0.000000 5 C 2.959306 2.990098 2.480528 1.379395 0.000000 6 C 2.253000 2.959743 3.069764 2.494223 1.422052 7 C 3.224636 4.146961 4.431394 3.809797 2.534041 8 H 3.237084 4.421454 4.984942 4.603735 3.443674 9 H 4.182620 5.060946 5.155643 4.301821 2.937139 10 H 3.595406 4.317328 4.591998 3.986306 2.777094 11 H 2.349047 3.201285 3.346753 2.909733 2.119516 12 H 3.945093 3.961771 3.366592 2.107193 1.093820 13 H 4.140123 3.393447 2.129980 1.089388 2.114066 14 H 3.440149 2.114883 1.089380 2.129406 3.393202 15 H 2.155186 1.093843 2.106930 3.366996 3.962895 16 C 1.512831 2.534401 3.809965 4.431208 4.146136 17 H 2.166230 3.444107 4.604541 4.986287 4.422724 18 H 2.171288 2.780079 3.987327 4.590541 4.314325 19 H 2.168528 2.935047 4.300398 5.154807 5.060067 20 H 1.082844 2.118756 2.911300 3.349757 3.202843 6 7 8 9 10 6 C 0.000000 7 C 1.512584 0.000000 8 H 2.166379 1.095256 0.000000 9 H 2.168327 1.100758 1.764433 0.000000 10 H 2.170709 1.095077 1.770791 1.772001 0.000000 11 H 1.083021 2.182174 2.498201 2.597615 3.088204 12 H 2.155210 2.705292 3.768304 2.830576 2.703188 13 H 3.439346 4.635083 5.526899 4.986210 4.708980 14 H 4.139764 5.475448 6.050797 6.184596 5.549571 15 H 3.947468 4.981468 5.166567 5.965039 5.005452 16 C 3.226582 3.602430 3.234895 4.655916 3.786797 17 H 3.240750 3.236523 2.573330 4.211607 3.539527 18 H 3.596435 3.786420 3.537644 4.884618 3.647321 19 H 4.184556 4.656167 4.210654 5.681464 4.885076 20 H 2.347637 3.418626 3.342404 4.204493 4.068230 11 12 13 14 15 11 H 0.000000 12 H 2.941313 0.000000 13 H 3.865065 2.382349 0.000000 14 H 4.412061 4.135587 2.355662 0.000000 15 H 4.241523 4.850550 4.135559 2.382824 0.000000 16 C 3.423486 4.977408 5.474253 4.635934 2.706221 17 H 3.349304 5.165147 6.051335 5.528155 3.769353 18 H 4.071894 4.997859 5.546256 4.711754 2.709805 19 H 4.209683 5.961100 6.182897 4.984793 2.826313 20 H 1.927197 4.242121 4.415927 3.866317 2.939217 16 17 18 19 20 16 C 0.000000 17 H 1.095244 0.000000 18 H 1.095068 1.770862 0.000000 19 H 1.100739 1.764499 1.771787 0.000000 20 H 2.181796 2.495975 3.087983 2.598666 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): 2.1941186 2.1113456 1.1411413 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 351.5742082587 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001306 0.000118 0.001715 Rot= 1.000000 -0.000154 0.000073 0.000010 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) = -311.982873681 A.U. after 13 cycles NFock= 13 Conv=0.74D-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 0.009845098 -0.005543972 -0.004562385 2 6 -0.000510832 -0.000261640 0.000308561 3 6 0.000997130 0.000023973 0.000575849 4 6 -0.000065338 0.000406876 0.001038598 5 6 0.000008108 -0.000669649 -0.000266537 6 6 -0.010284877 0.005949393 0.003166926 7 6 -0.000087012 0.000046070 -0.000010981 8 1 -0.000144424 -0.000028188 0.000040749 9 1 -0.000059355 0.000086323 -0.000028944 10 1 0.000067114 -0.000046963 0.000067490 11 1 0.000301884 -0.000198655 -0.000036935 12 1 -0.000071132 -0.000091143 -0.000011715 13 1 0.000090975 0.000254337 -0.000146401 14 1 -0.000070650 0.000247220 -0.000143856 15 1 -0.000054072 -0.000201886 -0.000013595 16 6 0.000170744 -0.000016017 -0.000027851 17 1 0.000037828 -0.000152561 -0.000019401 18 1 0.000004453 -0.000002209 0.000116442 19 1 0.000071628 0.000031907 -0.000089552 20 1 -0.000247272 0.000166783 0.000043538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010284877 RMS 0.002250185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012062810 RMS 0.001372360 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 2 3 DE= -2.09D-04 DEPred=-1.96D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.6834D+00 9.6195D-01 Trust test= 1.07D+00 RLast= 3.21D-01 DXMaxT set to 1.60D+00 ITU= 1 1 0 Eigenvalues --- 0.00083 0.00245 0.00425 0.00508 0.01689 Eigenvalues --- 0.02041 0.02142 0.02516 0.02817 0.03908 Eigenvalues --- 0.04599 0.06802 0.06825 0.06953 0.06989 Eigenvalues --- 0.10367 0.11776 0.12636 0.14288 0.15093 Eigenvalues --- 0.15283 0.15828 0.15883 0.15968 0.16019 Eigenvalues --- 0.16323 0.16385 0.16484 0.20419 0.22130 Eigenvalues --- 0.22499 0.25140 0.27680 0.28406 0.30215 Eigenvalues --- 0.31019 0.33376 0.33961 0.34018 0.34097 Eigenvalues --- 0.34192 0.34271 0.34369 0.34530 0.34932 Eigenvalues --- 0.34981 0.35069 0.35135 0.37687 0.48768 Eigenvalues --- 0.50710 0.57712 0.808491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.39979714D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.13167 -1.13167 Iteration 1 RMS(Cart)= 0.06042780 RMS(Int)= 0.00309486 Iteration 2 RMS(Cart)= 0.00322114 RMS(Int)= 0.00005874 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00005850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005850 Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68712 0.00075 -0.02402 0.01586 -0.00815 2.67897 R2 4.25755 -0.01206 0.00000 0.00000 -0.00000 4.25755 R3 2.85884 -0.00018 0.00200 -0.00157 0.00043 2.85926 R4 2.04628 0.00001 -0.00417 0.00249 -0.00168 2.04460 R5 2.60695 0.00084 0.01479 -0.00562 0.00914 2.61610 R6 2.06706 0.00002 -0.00005 -0.00000 -0.00006 2.06701 R7 2.68646 -0.00027 -0.01506 0.00743 -0.00769 2.67877 R8 2.05863 -0.00003 0.00045 -0.00042 0.00002 2.05865 R9 2.60668 0.00101 0.01355 -0.00452 0.00901 2.61569 R10 2.05865 -0.00003 0.00005 -0.00009 -0.00003 2.05861 R11 2.68729 0.00054 -0.02381 0.01492 -0.00888 2.67841 R12 2.06702 0.00002 -0.00003 0.00013 0.00010 2.06712 R13 2.85837 -0.00005 0.00057 -0.00009 0.00048 2.85885 R14 2.04661 -0.00012 -0.00300 0.00177 -0.00123 2.04539 R15 2.06973 0.00009 0.00060 0.00011 0.00071 2.07044 R16 2.08013 -0.00005 -0.00049 -0.00001 -0.00050 2.07963 R17 2.06939 0.00007 -0.00037 0.00010 -0.00027 2.06913 R18 2.06971 0.00008 0.00073 0.00013 0.00086 2.07057 R19 2.06938 0.00008 -0.00031 0.00018 -0.00013 2.06924 R20 2.08010 -0.00004 -0.00070 0.00015 -0.00055 2.07955 A1 2.08405 0.00017 0.00838 -0.00452 0.00376 2.08781 A2 2.00467 -0.00003 0.00912 -0.00401 0.00503 2.00969 A3 1.97849 -0.00007 -0.00131 -0.00155 -0.00301 1.97548 A4 2.19664 -0.00040 0.00031 -0.00158 -0.00144 2.19521 A5 2.04712 0.00014 0.00398 -0.00086 0.00307 2.05019 A6 2.03068 0.00025 -0.00679 0.00346 -0.00337 2.02731 A7 2.17560 -0.00123 -0.00597 0.00138 -0.00476 2.17085 A8 2.04888 0.00052 0.00161 0.00005 0.00173 2.05061 A9 2.01342 0.00064 0.00290 -0.00113 0.00184 2.01526 A10 2.17538 -0.00121 -0.00769 0.00328 -0.00459 2.17080 A11 2.01429 0.00051 0.00469 -0.00203 0.00271 2.01699 A12 2.04778 0.00063 0.00027 0.00021 0.00054 2.04832 A13 2.19604 -0.00041 -0.00180 0.00198 0.00001 2.19604 A14 2.03132 0.00024 -0.00560 0.00187 -0.00377 2.02755 A15 2.04706 0.00016 0.00464 -0.00231 0.00227 2.04933 A16 2.08376 0.00031 0.00831 -0.00438 0.00381 2.08757 A17 2.00549 -0.00015 0.00903 -0.00487 0.00406 2.00955 A18 1.97916 -0.00010 -0.00015 -0.00222 -0.00252 1.97664 A19 1.94324 0.00000 -0.00138 -0.00049 -0.00188 1.94136 A20 1.94012 -0.00004 0.00173 -0.00052 0.00121 1.94133 A21 1.94953 -0.00004 0.00080 -0.00088 -0.00009 1.94944 A22 1.86620 0.00004 -0.00314 0.00020 -0.00295 1.86325 A23 1.88305 0.00000 -0.00107 0.00068 -0.00040 1.88266 A24 1.87805 0.00004 0.00298 0.00115 0.00411 1.88216 A25 1.94274 0.00004 -0.00108 -0.00019 -0.00126 1.94148 A26 1.95005 -0.00009 0.00185 -0.00163 0.00022 1.95026 A27 1.94012 -0.00005 0.00142 -0.00035 0.00107 1.94118 A28 1.88319 0.00000 -0.00128 0.00046 -0.00082 1.88237 A29 1.86634 0.00003 -0.00333 0.00045 -0.00288 1.86346 A30 1.87775 0.00007 0.00225 0.00141 0.00364 1.88139 D1 2.72145 -0.00029 0.03477 -0.00609 0.02859 2.75004 D2 -0.27272 -0.00022 0.05776 -0.01501 0.04273 -0.22999 D3 -1.12337 -0.00022 0.05638 -0.02080 0.03560 -1.08778 D4 2.16564 -0.00015 0.07937 -0.02972 0.04975 2.21538 D5 -2.94446 0.00016 0.09234 0.01697 0.10929 -2.83517 D6 -0.83778 0.00013 0.09123 0.01630 0.10752 -0.73027 D7 1.26014 0.00012 0.09631 0.01674 0.11305 1.37319 D8 0.89053 0.00008 0.06706 0.03237 0.09945 0.98998 D9 2.99721 0.00005 0.06595 0.03171 0.09767 3.09488 D10 -1.18805 0.00005 0.07103 0.03215 0.10320 -1.08485 D11 -0.47715 -0.00035 -0.03030 0.00851 -0.02181 -0.49896 D12 2.99887 -0.00025 -0.02567 0.00766 -0.01804 2.98083 D13 2.51825 -0.00043 -0.05240 0.01704 -0.03531 2.48294 D14 -0.28891 -0.00032 -0.04778 0.01619 -0.03154 -0.32045 D15 0.00106 -0.00004 0.00138 -0.00481 -0.00344 -0.00238 D16 -2.81038 0.00003 0.01083 -0.00985 0.00098 -2.80939 D17 2.81428 -0.00015 -0.00334 -0.00379 -0.00714 2.80714 D18 0.00284 -0.00009 0.00611 -0.00883 -0.00271 0.00013 D19 0.47941 0.00022 0.03466 -0.01053 0.02415 0.50355 D20 -2.51579 0.00031 0.05915 -0.02315 0.03595 -2.47985 D21 -2.99808 0.00013 0.02574 -0.00578 0.02000 -2.97809 D22 0.28990 0.00021 0.05023 -0.01839 0.03180 0.32170 D23 -2.72481 0.00027 -0.04420 0.02262 -0.02149 -2.74630 D24 1.11805 0.00022 -0.06770 0.03961 -0.02810 1.08995 D25 0.26921 0.00019 -0.06954 0.03565 -0.03387 0.23533 D26 -2.17111 0.00014 -0.09304 0.05265 -0.04049 -2.21160 D27 2.93826 -0.00012 -0.09376 -0.01935 -0.11310 2.82515 D28 -1.26619 -0.00010 -0.09749 -0.01977 -0.11725 -1.38344 D29 0.83176 -0.00010 -0.09198 -0.01927 -0.11123 0.72053 D30 -0.89474 -0.00009 -0.06709 -0.03709 -0.10419 -0.99893 D31 1.18400 -0.00007 -0.07082 -0.03751 -0.10834 1.07566 D32 -3.00123 -0.00007 -0.06531 -0.03701 -0.10232 -3.10356 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.229353 0.001800 NO RMS Displacement 0.060419 0.001200 NO Predicted change in Energy=-7.976594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308764 0.063524 0.154861 2 6 0 -0.029455 0.457704 1.487656 3 6 0 1.230499 0.656844 2.025580 4 6 0 2.402029 -0.011183 1.588901 5 6 0 2.433679 -0.948948 0.571304 6 6 0 1.553019 -0.999284 -0.538111 7 6 0 1.352321 -2.305495 -1.274461 8 1 0 0.438515 -2.284094 -1.878539 9 1 0 2.184996 -2.505305 -1.965698 10 1 0 1.278924 -3.152182 -0.584088 11 1 0 1.591477 -0.139942 -1.195058 12 1 0 3.107470 -1.798009 0.718484 13 1 0 3.235797 -0.004839 2.289987 14 1 0 1.289047 1.105773 3.016441 15 1 0 -0.863370 0.470151 2.195369 16 6 0 -1.630514 -0.598412 -0.167878 17 1 0 -1.589537 -1.117445 -1.131972 18 1 0 -1.914760 -1.330179 0.595497 19 1 0 -2.440160 0.143306 -0.240781 20 1 0 0.017291 0.758113 -0.607936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417651 0.000000 3 C 2.494183 1.384378 0.000000 4 C 3.067646 2.478350 1.417544 0.000000 5 C 2.952883 2.980838 2.478130 1.384163 0.000000 6 C 2.253000 2.954788 3.069086 2.494261 1.417355 7 C 3.227137 4.144136 4.436278 3.816359 2.533062 8 H 3.194441 4.366661 4.951616 4.587445 3.430018 9 H 4.161069 5.060521 5.180787 4.347749 2.986716 10 H 3.661634 4.362941 4.617509 3.981095 2.742741 11 H 2.339785 3.190855 3.337317 2.902413 2.117505 12 H 3.931111 3.939564 3.355267 2.109032 1.093875 13 H 4.138521 3.394046 2.128134 1.089372 2.118633 14 H 3.439175 2.120288 1.089390 2.127015 3.392751 15 H 2.153278 1.093813 2.109021 3.355937 3.939792 16 C 1.513058 2.533686 3.817371 4.437625 4.145712 17 H 2.165873 3.431822 4.590298 4.955760 4.372162 18 H 2.171588 2.747153 3.985731 4.621826 4.365185 19 H 2.169273 2.982925 4.344405 5.178648 5.060317 20 H 1.081954 2.117531 2.901299 3.332399 3.184900 6 7 8 9 10 6 C 0.000000 7 C 1.512838 0.000000 8 H 2.165550 1.095632 0.000000 9 H 2.169217 1.100491 1.762591 0.000000 10 H 2.170763 1.094935 1.770725 1.774335 0.000000 11 H 1.082371 2.180165 2.528608 2.557556 3.089428 12 H 2.152512 2.703687 3.755547 2.925075 2.621843 13 H 3.437848 4.641744 5.513293 5.046521 4.689928 14 H 4.139539 5.482025 6.014602 6.218065 5.576208 15 H 3.933203 4.965200 5.086993 5.954860 5.043421 16 C 3.229962 3.610534 3.169979 4.628878 3.893559 17 H 3.200358 3.175892 2.455896 4.107110 3.559269 18 H 3.663339 3.888676 3.545238 4.974801 3.861442 19 H 4.164061 4.631202 4.106250 5.602013 4.980932 20 H 2.334905 3.407675 3.323685 4.146367 4.108855 11 12 13 14 15 11 H 0.000000 12 H 2.951113 0.000000 13 H 3.855850 2.387791 0.000000 14 H 4.402272 4.125435 2.356063 0.000000 15 H 4.230069 4.805549 4.127680 2.389785 0.000000 16 C 3.412700 4.967209 5.484015 4.644133 2.704677 17 H 3.328414 5.094039 6.019264 5.517089 3.757523 18 H 4.112961 5.045472 5.581762 4.696724 2.627965 19 H 4.152707 5.955258 6.216368 5.044088 2.920261 20 H 1.905066 4.224021 4.397594 3.856727 2.952458 16 17 18 19 20 16 C 0.000000 17 H 1.095697 0.000000 18 H 1.094997 1.770642 0.000000 19 H 1.100449 1.762746 1.773855 0.000000 20 H 2.179237 2.524723 3.089018 2.559660 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): 2.1976346 2.1084417 1.1406328 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 351.6928096325 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-13362/557159/Gau-28195.chk" B after Tr= 0.001144 0.000937 0.002576 Rot= 1.000000 -0.000654 0.000387 0.000198 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) = -311.982973368 A.U. after 13 cycles NFock= 13 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 0.005915418 -0.003461898 -0.002556044 2 6 0.000196191 -0.000302212 0.000380129 3 6 0.000274665 0.000005100 -0.000072627 4 6 -0.000055188 -0.000003937 0.000174743 5 6 0.000165028 -0.000222323 0.000284487 6 6 -0.006529564 0.003359429 0.001983059 7 6 0.000063349 0.000396054 0.000024859 8 1 -0.000174420 -0.000125939 0.000025725 9 1 -0.000048150 -0.000004976 0.000035895 10 1 -0.000018291 -0.000088612 0.000044556 11 1 0.000064835 0.000027091 0.000102664 12 1 -0.000017710 0.000040477 -0.000184890 13 1 -0.000027188 0.000078799 -0.000003837 14 1 -0.000182919 0.000111113 -0.000098840 15 1 -0.000108353 0.000053437 -0.000225973 16 6 0.000422205 0.000027624 -0.000011144 17 1 -0.000016009 -0.000183611 -0.000011067 18 1 0.000014149 -0.000054873 0.000073764 19 1 0.000063248 -0.000001033 -0.000028889 20 1 -0.000001297 0.000350287 0.000063428 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529564 RMS 0.001370313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007775358 RMS 0.000884662 Search for a local minimum. Step number 4 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 3 4 DE= -9.97D-05 DEPred=-7.98D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 2.6834D+00 1.1841D+00 Trust test= 1.25D+00 RLast= 3.95D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00060 0.00248 0.00429 0.00541 0.01692 Eigenvalues --- 0.02044 0.02126 0.02517 0.02783 0.03913 Eigenvalues --- 0.04595 0.06794 0.06815 0.06965 0.07012 Eigenvalues --- 0.10181 0.11794 0.12663 0.14328 0.15097 Eigenvalues --- 0.15292 0.15824 0.15855 0.15977 0.16016 Eigenvalues --- 0.16331 0.16384 0.16475 0.20584 0.22134 Eigenvalues --- 0.22478 0.24933 0.27638 0.28412 0.30190 Eigenvalues --- 0.31068 0.33385 0.33971 0.34014 0.34098 Eigenvalues --- 0.34191 0.34272 0.34340 0.34526 0.34930 Eigenvalues --- 0.34983 0.35067 0.35131 0.37839 0.48826 Eigenvalues --- 0.51343 0.57072 0.808611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.50847047D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73438 -0.96433 0.22995 Iteration 1 RMS(Cart)= 0.03669646 RMS(Int)= 0.00110748 Iteration 2 RMS(Cart)= 0.00115902 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000921 Iteration 1 RMS(Cart)= 0.00000125 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 2.67897 -0.00002 -0.00110 -0.00156 -0.00266 2.67631 R2 4.25755 -0.00778 -0.00000 0.00000 -0.00000 4.25755 R3 2.85926 -0.00034 -0.00009 -0.00076 -0.00085 2.85841 R4 2.04460 0.00018 -0.00039 0.00068 0.00030 2.04489 R5 2.61610 -0.00010 0.00371 -0.00074 0.00296 2.61906 R6 2.06701 -0.00006 -0.00003 -0.00005 -0.00008 2.06692 R7 2.67877 -0.00006 -0.00258 0.00048 -0.00211 2.67666 R8 2.05865 -0.00005 -0.00008 -0.00013 -0.00021 2.05844 R9 2.61569 0.00025 0.00386 -0.00058 0.00328 2.61897 R10 2.05861 -0.00002 -0.00003 -0.00008 -0.00012 2.05850 R11 2.67841 0.00028 -0.00168 -0.00115 -0.00283 2.67559 R12 2.06712 -0.00007 0.00008 -0.00036 -0.00028 2.06684 R13 2.85885 -0.00019 0.00024 -0.00114 -0.00090 2.85795 R14 2.04539 -0.00004 -0.00029 0.00017 -0.00012 2.04526 R15 2.07044 0.00013 0.00040 0.00042 0.00082 2.07127 R16 2.07963 -0.00006 -0.00027 -0.00016 -0.00043 2.07919 R17 2.06913 0.00010 -0.00012 0.00031 0.00019 2.06932 R18 2.07057 0.00010 0.00048 0.00031 0.00079 2.07136 R19 2.06924 0.00008 -0.00004 0.00019 0.00016 2.06940 R20 2.07955 -0.00004 -0.00026 0.00003 -0.00023 2.07931 A1 2.08781 0.00030 0.00106 -0.00077 0.00031 2.08812 A2 2.00969 -0.00033 0.00184 -0.00037 0.00149 2.01118 A3 1.97548 0.00017 -0.00194 0.00270 0.00078 1.97626 A4 2.19521 -0.00050 -0.00112 0.00167 0.00056 2.19577 A5 2.05019 0.00007 0.00145 -0.00211 -0.00065 2.04954 A6 2.02731 0.00044 -0.00109 0.00100 -0.00008 2.02723 A7 2.17085 -0.00068 -0.00228 0.00183 -0.00046 2.17038 A8 2.05061 0.00019 0.00094 -0.00174 -0.00079 2.04982 A9 2.01526 0.00045 0.00076 0.00125 0.00202 2.01728 A10 2.17080 -0.00061 -0.00180 0.00106 -0.00076 2.17004 A11 2.01699 0.00027 0.00104 0.00017 0.00121 2.01821 A12 2.04832 0.00030 0.00034 0.00077 0.00111 2.04943 A13 2.19604 -0.00038 0.00037 -0.00250 -0.00212 2.19392 A14 2.02755 0.00034 -0.00163 0.00259 0.00098 2.02853 A15 2.04933 0.00003 0.00072 0.00047 0.00121 2.05054 A16 2.08757 0.00024 0.00111 0.00114 0.00228 2.08985 A17 2.00955 -0.00018 0.00115 -0.00093 0.00024 2.00979 A18 1.97664 0.00006 -0.00182 0.00220 0.00041 1.97705 A19 1.94136 0.00011 -0.00110 0.00141 0.00032 1.94168 A20 1.94133 0.00003 0.00054 0.00068 0.00122 1.94255 A21 1.94944 -0.00002 -0.00023 -0.00049 -0.00072 1.94872 A22 1.86325 0.00001 -0.00153 0.00047 -0.00106 1.86219 A23 1.88266 -0.00011 -0.00007 -0.00158 -0.00165 1.88100 A24 1.88216 -0.00002 0.00242 -0.00056 0.00186 1.88402 A25 1.94148 0.00011 -0.00071 0.00095 0.00024 1.94172 A26 1.95026 -0.00009 -0.00022 -0.00087 -0.00108 1.94918 A27 1.94118 -0.00003 0.00050 0.00082 0.00132 1.94250 A28 1.88237 -0.00007 -0.00034 -0.00090 -0.00125 1.88112 A29 1.86346 0.00002 -0.00144 0.00031 -0.00112 1.86234 A30 1.88139 0.00005 0.00222 -0.00035 0.00187 1.88327 D1 2.75004 -0.00037 0.01393 -0.02538 -0.01144 2.73860 D2 -0.22999 -0.00045 0.01965 -0.02970 -0.01005 -0.24004 D3 -1.08778 -0.00012 0.01469 -0.02208 -0.00740 -1.09518 D4 2.21538 -0.00021 0.02041 -0.02640 -0.00601 2.20937 D5 -2.83517 0.00013 0.06150 0.01014 0.07164 -2.76353 D6 -0.73027 0.00006 0.06042 0.00905 0.06947 -0.66079 D7 1.37319 0.00005 0.06345 0.00858 0.07203 1.44522 D8 0.98998 0.00008 0.05941 0.00801 0.06742 1.05739 D9 3.09488 0.00001 0.05833 0.00692 0.06525 -3.12306 D10 -1.08485 -0.00000 0.06135 0.00645 0.06781 -1.01705 D11 -0.49896 -0.00032 -0.00986 0.00610 -0.00375 -0.50271 D12 2.98083 -0.00029 -0.00803 0.00118 -0.00684 2.97399 D13 2.48294 -0.00027 -0.01529 0.01012 -0.00517 2.47777 D14 -0.32045 -0.00023 -0.01345 0.00520 -0.00826 -0.32871 D15 -0.00238 -0.00017 -0.00281 0.01195 0.00914 0.00676 D16 -2.80939 -0.00010 -0.00148 0.00494 0.00346 -2.80594 D17 2.80714 -0.00024 -0.00456 0.01626 0.01170 2.81885 D18 0.00013 -0.00018 -0.00323 0.00925 0.00602 0.00615 D19 0.50355 -0.00011 0.01069 -0.00730 0.00338 0.50694 D20 -2.47985 -0.00001 0.01438 -0.01168 0.00271 -2.47714 D21 -2.97809 -0.00018 0.00946 -0.00028 0.00917 -2.96892 D22 0.32170 -0.00008 0.01315 -0.00466 0.00849 0.33019 D23 -2.74630 0.00020 -0.00680 -0.00281 -0.00963 -2.75593 D24 1.08995 0.00003 -0.00688 -0.00709 -0.01397 1.07598 D25 0.23533 0.00013 -0.01075 0.00178 -0.00897 0.22636 D26 -2.21160 -0.00005 -0.01083 -0.00249 -0.01331 -2.22491 D27 2.82515 -0.00015 -0.06401 -0.00322 -0.06723 2.75792 D28 -1.38344 -0.00005 -0.06630 -0.00126 -0.06756 -1.45101 D29 0.72053 -0.00007 -0.06300 -0.00185 -0.06485 0.65568 D30 -0.99893 -0.00006 -0.06288 -0.00017 -0.06306 -1.06199 D31 1.07566 0.00003 -0.06517 0.00179 -0.06339 1.01227 D32 -3.10356 0.00002 -0.06187 0.00120 -0.06067 3.11896 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.132284 0.001800 NO RMS Displacement 0.036696 0.001200 NO Predicted change in Energy=-2.324842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307157 0.064610 0.155039 2 6 0 -0.028506 0.462702 1.485309 3 6 0 1.232592 0.657986 2.025994 4 6 0 2.399703 -0.020827 1.597825 5 6 0 2.428363 -0.960047 0.579117 6 6 0 1.556301 -0.996716 -0.535701 7 6 0 1.350755 -2.294207 -1.285034 8 1 0 0.406521 -2.286260 -1.841563 9 1 0 2.150577 -2.461206 -2.021902 10 1 0 1.331861 -3.153809 -0.606926 11 1 0 1.601528 -0.131075 -1.183779 12 1 0 3.090191 -1.817504 0.730740 13 1 0 3.231216 -0.018393 2.301512 14 1 0 1.290471 1.116885 3.012195 15 1 0 -0.863798 0.481081 2.191197 16 6 0 -1.625153 -0.605100 -0.164886 17 1 0 -1.560902 -1.185910 -1.092249 18 1 0 -1.937991 -1.285008 0.634524 19 1 0 -2.425076 0.136219 -0.310783 20 1 0 0.017007 0.756676 -0.611072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416242 0.000000 3 C 2.494673 1.385945 0.000000 4 C 3.068553 2.478438 1.416426 0.000000 5 C 2.951751 2.980202 2.478175 1.385901 0.000000 6 C 2.253000 2.953979 3.066775 2.493114 1.415859 7 C 3.222810 4.144600 4.437603 3.818302 2.533039 8 H 3.165808 4.337524 4.930413 4.575406 3.421458 9 H 4.142375 5.059463 5.192063 4.372635 3.015948 10 H 3.691231 4.393995 4.633778 3.977032 2.724262 11 H 2.339616 3.183333 3.325864 2.895955 2.116282 12 H 3.926290 3.936366 3.355057 2.111079 1.093726 13 H 4.139362 3.394617 2.127885 1.089310 2.120832 14 H 3.438464 2.121093 1.089280 2.127258 3.395337 15 H 2.151566 1.093768 2.110317 3.354764 3.938778 16 C 1.512607 2.532317 3.816026 4.432606 4.136487 17 H 2.165966 3.421983 4.574605 4.927506 4.331134 18 H 2.170483 2.724786 3.970392 4.619707 4.378781 19 H 2.169724 3.012655 4.371648 5.190948 5.054661 20 H 1.082111 2.117382 2.905427 3.340805 3.190349 6 7 8 9 10 6 C 0.000000 7 C 1.512360 0.000000 8 H 2.165684 1.096067 0.000000 9 H 2.169490 1.100262 1.762061 0.000000 10 H 2.169906 1.095035 1.770091 1.775429 0.000000 11 H 1.082306 2.179973 2.550596 2.536418 3.089077 12 H 2.151832 2.704853 3.746805 2.978970 2.582011 13 H 3.436893 4.645297 5.503379 5.082030 4.679464 14 H 4.138302 5.486836 5.993473 6.235756 5.598086 15 H 3.934048 4.968969 5.053220 5.957660 5.085551 16 C 3.226843 3.600534 3.124939 4.598889 3.928772 17 H 3.172144 3.121416 2.375499 4.033077 3.532173 18 H 3.696297 3.939421 3.553906 5.015619 3.965546 19 H 4.145539 4.594893 4.028602 5.532734 5.002656 20 H 2.334414 3.397204 3.305342 4.110636 4.125621 11 12 13 14 15 11 H 0.000000 12 H 2.953902 0.000000 13 H 3.849134 2.392491 0.000000 14 H 4.388662 4.129730 2.358054 0.000000 15 H 4.224101 4.801089 4.126837 2.391476 0.000000 16 C 3.416770 4.950408 5.478291 4.643268 2.703808 17 H 3.334970 5.035361 5.987079 5.502695 3.747777 18 H 4.143185 5.057215 5.577084 4.673904 2.587700 19 H 4.128815 5.943061 6.232306 5.080273 2.969246 20 H 1.904416 4.227448 4.406248 3.857399 2.950336 16 17 18 19 20 16 C 0.000000 17 H 1.096116 0.000000 18 H 1.095079 1.770243 0.000000 19 H 1.100325 1.762246 1.775033 0.000000 20 H 2.179497 2.548523 3.089013 2.537501 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): 2.2038919 2.1070199 1.1420336 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 351.8186126694 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= 1.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001885 0.001040 0.001763 Rot= 1.000000 -0.000690 0.000385 0.000324 Ang= -0.10 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) = -311.982992315 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.005009698 -0.003337433 -0.002811840 2 6 0.000900012 -0.000027453 0.000835870 3 6 -0.000312338 0.000302253 -0.000369992 4 6 0.000085959 -0.000278549 -0.000664861 5 6 0.000280874 0.000292617 0.001040384 6 6 -0.005852756 0.003008366 0.001727896 7 6 0.000035510 0.000262754 0.000024696 8 1 -0.000019391 -0.000083905 -0.000007325 9 1 -0.000023762 -0.000042498 0.000033958 10 1 -0.000029346 -0.000071092 0.000012866 11 1 -0.000079469 0.000104475 0.000181456 12 1 -0.000011248 0.000020157 -0.000122796 13 1 -0.000067802 -0.000032410 0.000081554 14 1 -0.000124272 -0.000107692 0.000081415 15 1 -0.000014627 -0.000119104 -0.000077431 16 6 0.000078137 0.000269193 0.000008449 17 1 -0.000047650 -0.000026837 0.000042995 18 1 0.000031296 -0.000060757 -0.000002569 19 1 -0.000016862 -0.000055163 -0.000030402 20 1 0.000178037 -0.000016925 0.000015680 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852756 RMS 0.001254237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006706217 RMS 0.000769587 Search for a local minimum. Step number 5 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 4 5 DE= -1.89D-05 DEPred=-2.32D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.6834D+00 7.0398D-01 Trust test= 8.15D-01 RLast= 2.35D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00053 0.00281 0.00430 0.00599 0.01692 Eigenvalues --- 0.02043 0.02267 0.02498 0.02817 0.03851 Eigenvalues --- 0.04597 0.06794 0.06816 0.06946 0.06962 Eigenvalues --- 0.10159 0.11735 0.12685 0.14142 0.15005 Eigenvalues --- 0.15151 0.15751 0.15852 0.15967 0.16016 Eigenvalues --- 0.16324 0.16382 0.16459 0.20458 0.22135 Eigenvalues --- 0.22460 0.25056 0.27660 0.28394 0.30066 Eigenvalues --- 0.31409 0.33398 0.33998 0.34033 0.34097 Eigenvalues --- 0.34193 0.34262 0.34285 0.34526 0.34912 Eigenvalues --- 0.34981 0.35071 0.35130 0.38043 0.48484 Eigenvalues --- 0.50450 0.57900 0.828191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.51627055D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55023 0.91862 -0.70761 0.23876 Iteration 1 RMS(Cart)= 0.01090583 RMS(Int)= 0.00003507 Iteration 2 RMS(Cart)= 0.00006428 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67631 0.00076 0.00244 -0.00211 0.00033 2.67664 R2 4.25755 -0.00671 -0.00000 0.00000 -0.00000 4.25755 R3 2.85841 -0.00010 0.00016 -0.00072 -0.00055 2.85786 R4 2.04489 0.00003 -0.00004 0.00009 0.00004 2.04494 R5 2.61906 -0.00051 -0.00017 -0.00043 -0.00059 2.61847 R6 2.06692 -0.00004 0.00002 -0.00020 -0.00018 2.06674 R7 2.67666 -0.00020 0.00052 -0.00035 0.00018 2.67684 R8 2.05844 0.00002 0.00001 0.00001 0.00002 2.05846 R9 2.61897 -0.00084 -0.00011 -0.00036 -0.00046 2.61851 R10 2.05850 0.00000 0.00003 -0.00002 0.00001 2.05850 R11 2.67559 0.00033 0.00213 -0.00107 0.00106 2.67665 R12 2.06684 -0.00004 0.00018 -0.00024 -0.00006 2.06678 R13 2.85795 -0.00008 0.00051 -0.00079 -0.00028 2.85767 R14 2.04526 -0.00003 0.00011 -0.00021 -0.00010 2.04516 R15 2.07127 0.00002 -0.00016 0.00027 0.00011 2.07137 R16 2.07919 -0.00003 0.00006 -0.00012 -0.00006 2.07914 R17 2.06932 0.00006 -0.00013 0.00030 0.00017 2.06949 R18 2.07136 -0.00003 -0.00011 0.00016 0.00005 2.07141 R19 2.06940 0.00003 -0.00007 0.00019 0.00012 2.06952 R20 2.07931 -0.00002 -0.00000 -0.00010 -0.00010 2.07921 A1 2.08812 -0.00004 -0.00015 0.00102 0.00090 2.08903 A2 2.01118 -0.00005 -0.00024 -0.00077 -0.00098 2.01021 A3 1.97626 0.00010 -0.00149 0.00264 0.00119 1.97745 A4 2.19577 0.00021 -0.00099 0.00004 -0.00093 2.19484 A5 2.04954 -0.00020 0.00089 -0.00084 0.00007 2.04960 A6 2.02723 0.00000 -0.00011 0.00136 0.00126 2.02849 A7 2.17038 -0.00036 -0.00076 0.00017 -0.00057 2.16982 A8 2.04982 0.00010 0.00083 -0.00094 -0.00012 2.04970 A9 2.01728 0.00022 -0.00066 0.00062 -0.00005 2.01724 A10 2.17004 -0.00067 -0.00019 -0.00000 -0.00016 2.16988 A11 2.01821 0.00030 -0.00026 -0.00012 -0.00039 2.01782 A12 2.04943 0.00031 -0.00031 0.00005 -0.00027 2.04916 A13 2.19392 -0.00056 0.00134 -0.00050 0.00087 2.19479 A14 2.02853 0.00039 -0.00103 0.00131 0.00030 2.02883 A15 2.05054 0.00015 -0.00046 -0.00074 -0.00118 2.04936 A16 2.08985 0.00004 -0.00099 0.00055 -0.00040 2.08944 A17 2.00979 -0.00012 -0.00011 -0.00021 -0.00028 2.00950 A18 1.97705 0.00014 -0.00133 0.00212 0.00083 1.97788 A19 1.94168 0.00010 -0.00073 0.00119 0.00046 1.94214 A20 1.94255 0.00004 -0.00034 0.00080 0.00046 1.94301 A21 1.94872 0.00001 0.00012 -0.00031 -0.00020 1.94852 A22 1.86219 -0.00003 -0.00024 0.00027 0.00003 1.86222 A23 1.88100 -0.00008 0.00078 -0.00133 -0.00054 1.88046 A24 1.88402 -0.00004 0.00047 -0.00072 -0.00025 1.88377 A25 1.94172 0.00006 -0.00047 0.00089 0.00041 1.94213 A26 1.94918 -0.00005 0.00020 -0.00052 -0.00032 1.94885 A27 1.94250 0.00009 -0.00039 0.00093 0.00054 1.94304 A28 1.88112 -0.00006 0.00045 -0.00113 -0.00068 1.88044 A29 1.86234 -0.00006 -0.00014 0.00000 -0.00014 1.86220 A30 1.88327 0.00000 0.00039 -0.00023 0.00016 1.88343 D1 2.73860 0.00013 0.01121 0.00087 0.01210 2.75071 D2 -0.24004 0.00002 0.01237 -0.00349 0.00889 -0.23115 D3 -1.09518 0.00018 0.00812 0.00604 0.01415 -1.08102 D4 2.20937 0.00007 0.00928 0.00168 0.01094 2.22031 D5 -2.76353 0.00003 -0.00046 0.00552 0.00506 -2.75846 D6 -0.66079 -0.00004 -0.00009 0.00434 0.00426 -0.65654 D7 1.44522 -0.00000 0.00028 0.00432 0.00461 1.44983 D8 1.05739 0.00003 0.00216 0.00170 0.00385 1.06124 D9 -3.12306 -0.00003 0.00253 0.00051 0.00304 -3.12002 D10 -1.01705 0.00000 0.00290 0.00050 0.00340 -1.01365 D11 -0.50271 -0.00017 -0.00215 -0.00201 -0.00415 -0.50686 D12 2.97399 -0.00008 0.00004 -0.00158 -0.00154 2.97246 D13 2.47777 -0.00008 -0.00318 0.00212 -0.00107 2.47670 D14 -0.32871 0.00000 -0.00099 0.00255 0.00155 -0.32716 D15 0.00676 -0.00016 -0.00602 -0.00046 -0.00648 0.00028 D16 -2.80594 -0.00005 -0.00338 -0.00020 -0.00357 -2.80951 D17 2.81885 -0.00026 -0.00790 -0.00115 -0.00906 2.80979 D18 0.00615 -0.00015 -0.00527 -0.00089 -0.00616 -0.00001 D19 0.50694 -0.00015 0.00249 -0.00153 0.00095 0.50789 D20 -2.47714 -0.00007 0.00316 -0.00201 0.00116 -2.47598 D21 -2.96892 -0.00027 -0.00018 -0.00183 -0.00202 -2.97093 D22 0.33019 -0.00019 0.00049 -0.00231 -0.00181 0.32838 D23 -2.75593 0.00004 0.00358 0.00374 0.00730 -2.74864 D24 1.07598 -0.00009 0.00739 -0.00063 0.00677 1.08275 D25 0.22636 -0.00002 0.00282 0.00439 0.00721 0.23357 D26 -2.22491 -0.00015 0.00663 0.00002 0.00668 -2.21823 D27 2.75792 -0.00003 -0.00301 0.00008 -0.00293 2.75499 D28 -1.45101 0.00001 -0.00402 0.00174 -0.00228 -1.45329 D29 0.65568 -0.00001 -0.00358 0.00117 -0.00242 0.65326 D30 -1.06199 0.00000 -0.00634 0.00353 -0.00281 -1.06479 D31 1.01227 0.00004 -0.00735 0.00519 -0.00216 1.01012 D32 3.11896 0.00003 -0.00691 0.00461 -0.00229 3.11667 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.037275 0.001800 NO RMS Displacement 0.010903 0.001200 NO Predicted change in Energy=-6.939473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307216 0.065517 0.156203 2 6 0 -0.029472 0.453609 1.489802 3 6 0 1.231165 0.654160 2.028830 4 6 0 2.401451 -0.015049 1.593945 5 6 0 2.431865 -0.953574 0.574983 6 6 0 1.554711 -0.997351 -0.536291 7 6 0 1.349021 -2.298960 -1.278109 8 1 0 0.401074 -2.297607 -1.828455 9 1 0 2.144593 -2.467160 -2.019248 10 1 0 1.337462 -3.155336 -0.595624 11 1 0 1.595175 -0.134395 -1.188166 12 1 0 3.100475 -1.806384 0.722782 13 1 0 3.235646 -0.008190 2.294427 14 1 0 1.287883 1.105720 3.018491 15 1 0 -0.864086 0.461356 2.196542 16 6 0 -1.626038 -0.598035 -0.171666 17 1 0 -1.560175 -1.176552 -1.100381 18 1 0 -1.944513 -1.279601 0.624186 19 1 0 -2.422864 0.146298 -0.318749 20 1 0 0.022348 0.761632 -0.603946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416418 0.000000 3 C 2.493962 1.385633 0.000000 4 C 3.067649 2.477877 1.416522 0.000000 5 C 2.952371 2.979134 2.477935 1.385655 0.000000 6 C 2.253000 2.952960 3.067901 2.493951 1.416420 7 C 3.223527 4.139832 4.435161 3.817402 2.533094 8 H 3.166213 4.331904 4.927538 4.574320 3.421557 9 H 4.142271 5.056766 5.192680 4.374242 3.017201 10 H 3.693793 4.386570 4.627237 3.973372 2.723195 11 H 2.338030 3.186963 3.332174 2.899046 2.116554 12 H 3.929043 3.936046 3.354751 2.111028 1.093694 13 H 4.138756 3.394359 2.127720 1.089313 2.120449 14 H 3.437884 2.120745 1.089289 2.127319 3.394130 15 H 2.151691 1.093674 2.110777 3.354671 3.936341 16 C 1.512313 2.532875 3.817563 4.435980 4.141313 17 H 2.166021 3.421918 4.575483 4.929803 4.335083 18 H 2.170044 2.724095 3.974593 4.628923 4.388781 19 H 2.169809 3.015563 4.372755 5.192152 5.057358 20 H 1.082135 2.116918 2.899017 3.330779 3.183957 6 7 8 9 10 6 C 0.000000 7 C 1.512214 0.000000 8 H 2.165926 1.096124 0.000000 9 H 2.169669 1.100233 1.762104 0.000000 10 H 2.169705 1.095124 1.769858 1.775317 0.000000 11 H 1.082253 2.180373 2.552516 2.536603 3.089273 12 H 2.151554 2.704401 3.746582 2.978097 2.581875 13 H 3.437578 4.644351 5.502217 5.083771 4.675470 14 H 4.138909 5.482367 5.988484 6.235241 5.587564 15 H 3.930239 4.958870 5.041142 5.949894 5.071831 16 C 3.226386 3.601158 3.121326 4.596177 3.937241 17 H 3.170619 3.123269 2.373468 4.029304 3.544949 18 H 3.697423 3.937662 3.543101 5.011868 3.972113 19 H 4.144437 4.596387 4.028214 5.530237 5.011736 20 H 2.333823 3.403202 3.316896 4.114863 4.131856 11 12 13 14 15 11 H 0.000000 12 H 2.951812 0.000000 13 H 3.851691 2.392037 0.000000 14 H 4.396393 4.127483 2.357720 0.000000 15 H 4.226007 4.799204 4.127694 2.392023 0.000000 16 C 3.409465 4.959845 5.483202 4.644439 2.703939 17 H 3.324159 5.044032 5.990800 5.503208 3.746596 18 H 4.138298 5.073374 5.589296 4.676626 2.582742 19 H 4.120596 5.950212 6.234684 5.082057 2.975859 20 H 1.902094 4.222532 4.395279 3.852534 2.952739 16 17 18 19 20 16 C 0.000000 17 H 1.096144 0.000000 18 H 1.095144 1.769877 0.000000 19 H 1.100271 1.762133 1.775143 0.000000 20 H 2.180077 2.550958 3.089253 2.537526 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): 2.2040510 2.1068515 1.1419595 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 351.8234121249 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-13362/557159/Gau-28195.chk" B after Tr= -0.000392 0.000133 0.000121 Rot= 1.000000 -0.000013 -0.000030 -0.000062 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) = -311.982998195 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 0.005338468 -0.003055452 -0.002275612 2 6 0.000405495 0.000001797 0.000281196 3 6 -0.000164294 0.000022888 -0.000184991 4 6 0.000077473 -0.000150945 -0.000339250 5 6 0.000056021 0.000202041 0.000447425 6 6 -0.005629511 0.002994870 0.001891655 7 6 0.000100820 0.000095240 -0.000000613 8 1 0.000013069 -0.000018550 0.000001505 9 1 -0.000009898 -0.000037913 -0.000010595 10 1 -0.000019000 -0.000022727 -0.000003481 11 1 -0.000131673 0.000029268 0.000091192 12 1 -0.000028734 -0.000006236 -0.000001126 13 1 -0.000036787 -0.000026947 0.000056577 14 1 -0.000044911 -0.000009127 0.000026879 15 1 -0.000023641 -0.000019291 -0.000052517 16 6 0.000104056 0.000005538 0.000001570 17 1 -0.000033926 -0.000001816 0.000012732 18 1 0.000010363 -0.000023484 -0.000004062 19 1 0.000022841 -0.000016200 -0.000009581 20 1 -0.000006233 0.000037047 0.000071096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629511 RMS 0.001211248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006523707 RMS 0.000734925 Search for a local minimum. Step number 6 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 4 5 6 DE= -5.88D-06 DEPred=-6.94D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 2.6834D+00 9.9500D-02 Trust test= 8.47D-01 RLast= 3.32D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00385 0.00469 0.00628 0.01692 Eigenvalues --- 0.02027 0.02130 0.02514 0.02812 0.03792 Eigenvalues --- 0.04597 0.06787 0.06818 0.06882 0.06958 Eigenvalues --- 0.10210 0.11161 0.12745 0.13544 0.14700 Eigenvalues --- 0.15132 0.15686 0.15849 0.15959 0.16017 Eigenvalues --- 0.16293 0.16380 0.16462 0.20615 0.22146 Eigenvalues --- 0.22413 0.25091 0.26602 0.28450 0.29942 Eigenvalues --- 0.31057 0.33369 0.33842 0.34009 0.34097 Eigenvalues --- 0.34140 0.34260 0.34289 0.34515 0.34869 Eigenvalues --- 0.34978 0.35061 0.35130 0.37920 0.45023 Eigenvalues --- 0.51889 0.57349 0.862151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.54450194D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75624 0.21079 -0.01857 0.11682 -0.06529 Iteration 1 RMS(Cart)= 0.00442094 RMS(Int)= 0.00001011 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67664 0.00017 -0.00096 0.00208 0.00112 2.67777 R2 4.25755 -0.00652 0.00000 0.00000 0.00000 4.25755 R3 2.85786 -0.00007 0.00026 -0.00063 -0.00038 2.85748 R4 2.04494 -0.00003 -0.00017 0.00002 -0.00015 2.04479 R5 2.61847 -0.00040 0.00043 -0.00124 -0.00081 2.61766 R6 2.06674 -0.00002 0.00005 -0.00009 -0.00004 2.06670 R7 2.67684 -0.00021 -0.00045 0.00063 0.00018 2.67702 R8 2.05846 0.00002 0.00003 0.00004 0.00007 2.05853 R9 2.61851 -0.00041 0.00032 -0.00119 -0.00087 2.61764 R10 2.05850 0.00001 0.00001 0.00002 0.00003 2.05853 R11 2.67665 0.00021 -0.00108 0.00162 0.00054 2.67718 R12 2.06678 -0.00001 0.00002 -0.00014 -0.00012 2.06666 R13 2.85767 -0.00002 0.00011 -0.00038 -0.00027 2.85740 R14 2.04516 -0.00004 -0.00008 -0.00014 -0.00022 2.04494 R15 2.07137 -0.00001 -0.00006 0.00001 -0.00005 2.07132 R16 2.07914 0.00001 0.00003 -0.00007 -0.00005 2.07909 R17 2.06949 0.00002 -0.00005 0.00021 0.00016 2.06964 R18 2.07141 -0.00001 -0.00004 -0.00000 -0.00005 2.07137 R19 2.06952 0.00001 -0.00005 0.00011 0.00006 2.06958 R20 2.07921 -0.00003 0.00002 -0.00008 -0.00006 2.07916 A1 2.08903 0.00007 0.00006 -0.00021 -0.00016 2.08887 A2 2.01021 -0.00010 0.00046 -0.00082 -0.00038 2.00983 A3 1.97745 0.00005 -0.00024 0.00106 0.00081 1.97826 A4 2.19484 -0.00026 0.00030 0.00030 0.00059 2.19543 A5 2.04960 0.00008 0.00008 -0.00094 -0.00087 2.04873 A6 2.02849 0.00018 -0.00052 0.00081 0.00028 2.02877 A7 2.16982 -0.00054 0.00005 -0.00037 -0.00033 2.16949 A8 2.04970 0.00026 0.00006 -0.00045 -0.00039 2.04930 A9 2.01724 0.00026 0.00002 -0.00020 -0.00018 2.01705 A10 2.16988 -0.00051 -0.00014 -0.00037 -0.00053 2.16935 A11 2.01782 0.00025 0.00019 -0.00074 -0.00055 2.01727 A12 2.04916 0.00022 0.00002 0.00023 0.00025 2.04941 A13 2.19479 -0.00016 -0.00025 0.00006 -0.00020 2.19460 A14 2.02883 0.00011 -0.00023 0.00098 0.00075 2.02957 A15 2.04936 0.00004 0.00040 -0.00069 -0.00029 2.04907 A16 2.08944 -0.00008 0.00031 -0.00008 0.00021 2.08965 A17 2.00950 0.00005 0.00037 -0.00103 -0.00067 2.00883 A18 1.97788 0.00003 -0.00009 0.00088 0.00077 1.97865 A19 1.94214 0.00001 -0.00011 0.00042 0.00032 1.94246 A20 1.94301 0.00005 -0.00012 0.00041 0.00029 1.94330 A21 1.94852 0.00001 0.00012 0.00001 0.00014 1.94866 A22 1.86222 -0.00003 -0.00000 -0.00000 -0.00001 1.86222 A23 1.88046 -0.00003 0.00015 -0.00060 -0.00045 1.88001 A24 1.88377 -0.00003 -0.00004 -0.00030 -0.00034 1.88343 A25 1.94213 0.00005 -0.00011 0.00055 0.00044 1.94257 A26 1.94885 -0.00001 0.00021 -0.00050 -0.00029 1.94856 A27 1.94304 -0.00001 -0.00015 0.00039 0.00024 1.94328 A28 1.88044 -0.00002 0.00018 -0.00050 -0.00032 1.88012 A29 1.86220 -0.00002 0.00003 -0.00009 -0.00006 1.86214 A30 1.88343 0.00001 -0.00016 0.00013 -0.00003 1.88340 D1 2.75071 -0.00007 -0.00204 0.00021 -0.00184 2.74886 D2 -0.23115 -0.00009 -0.00071 -0.00117 -0.00188 -0.23303 D3 -1.08102 -0.00002 -0.00179 0.00065 -0.00113 -1.08216 D4 2.22031 -0.00005 -0.00045 -0.00073 -0.00117 2.21914 D5 -2.75846 -0.00001 -0.00390 0.00170 -0.00220 -2.76066 D6 -0.65654 -0.00001 -0.00360 0.00110 -0.00251 -0.65905 D7 1.44983 -0.00001 -0.00377 0.00119 -0.00258 1.44725 D8 1.06124 0.00000 -0.00442 0.00194 -0.00247 1.05877 D9 -3.12002 -0.00000 -0.00412 0.00134 -0.00278 -3.12280 D10 -1.01365 0.00000 -0.00428 0.00143 -0.00285 -1.01650 D11 -0.50686 -0.00012 0.00051 -0.00255 -0.00204 -0.50890 D12 2.97246 -0.00009 0.00005 0.00112 0.00117 2.97362 D13 2.47670 -0.00010 -0.00077 -0.00133 -0.00210 2.47461 D14 -0.32716 -0.00008 -0.00124 0.00234 0.00111 -0.32605 D15 0.00028 -0.00017 0.00153 0.00027 0.00180 0.00209 D16 -2.80951 -0.00009 0.00133 0.00328 0.00461 -2.80490 D17 2.80979 -0.00019 0.00200 -0.00338 -0.00139 2.80840 D18 -0.00001 -0.00011 0.00179 -0.00037 0.00142 0.00141 D19 0.50789 -0.00016 0.00041 0.00225 0.00266 0.51055 D20 -2.47598 -0.00008 0.00119 -0.00048 0.00070 -2.47528 D21 -2.97093 -0.00023 0.00064 -0.00098 -0.00034 -2.97127 D22 0.32838 -0.00015 0.00142 -0.00371 -0.00230 0.32608 D23 -2.74864 -0.00006 -0.00290 -0.00359 -0.00648 -2.75512 D24 1.08275 -0.00008 -0.00365 -0.00356 -0.00721 1.07553 D25 0.23357 -0.00013 -0.00373 -0.00069 -0.00442 0.22915 D26 -2.21823 -0.00015 -0.00447 -0.00067 -0.00515 -2.22338 D27 2.75499 -0.00001 0.00335 0.00164 0.00499 2.75998 D28 -1.45329 -0.00001 0.00320 0.00218 0.00539 -1.44790 D29 0.65326 0.00000 0.00315 0.00210 0.00525 0.65851 D30 -1.06479 0.00001 0.00426 0.00092 0.00518 -1.05961 D31 1.01012 0.00002 0.00411 0.00147 0.00558 1.01569 D32 3.11667 0.00003 0.00406 0.00138 0.00544 3.12211 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.016025 0.001800 NO RMS Displacement 0.004422 0.001200 NO Predicted change in Energy=-1.735907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307681 0.065645 0.155428 2 6 0 -0.028315 0.456238 1.488588 3 6 0 1.232230 0.657101 2.026613 4 6 0 2.401444 -0.015520 1.593800 5 6 0 2.429740 -0.955936 0.577146 6 6 0 1.554279 -0.997928 -0.535892 7 6 0 1.350439 -2.297835 -1.280906 8 1 0 0.405851 -2.294068 -1.836935 9 1 0 2.150101 -2.466906 -2.017394 10 1 0 1.332884 -3.155391 -0.599898 11 1 0 1.595286 -0.133063 -1.185005 12 1 0 3.095483 -1.810646 0.726413 13 1 0 3.234023 -0.010884 2.296242 14 1 0 1.289074 1.109496 3.015926 15 1 0 -0.862841 0.465621 2.195379 16 6 0 -1.626153 -0.599715 -0.169253 17 1 0 -1.562244 -1.177947 -1.098254 18 1 0 -1.941158 -1.282204 0.627234 19 1 0 -2.424717 0.143222 -0.313729 20 1 0 0.020778 0.760816 -0.605947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417013 0.000000 3 C 2.494490 1.385204 0.000000 4 C 3.068365 2.477368 1.416618 0.000000 5 C 2.952110 2.977751 2.477272 1.385197 0.000000 6 C 2.253000 2.952579 3.067453 2.493673 1.416703 7 C 3.224664 4.141978 4.436812 3.818051 2.533365 8 H 3.169682 4.337256 4.931461 4.576475 3.422647 9 H 4.144353 5.057883 5.191907 4.371863 3.015437 10 H 3.692837 4.388451 4.630744 3.976547 2.725092 11 H 2.336136 3.182995 3.327260 2.895767 2.116272 12 H 3.927852 3.934182 3.354401 2.111049 1.093628 13 H 4.139156 3.393134 2.127458 1.089327 2.120209 14 H 3.438271 2.120147 1.089327 2.127315 3.393344 15 H 2.151646 1.093652 2.110561 3.353945 3.934539 16 C 1.512114 2.533093 3.817298 4.435220 4.139357 17 H 2.166141 3.422755 4.576164 4.930437 4.334996 18 H 2.169687 2.724533 3.973607 4.625681 4.383344 19 H 2.169785 3.014808 4.372017 5.191887 5.056437 20 H 1.082054 2.117134 2.899784 3.333040 3.185914 6 7 8 9 10 6 C 0.000000 7 C 1.512070 0.000000 8 H 2.166006 1.096097 0.000000 9 H 2.169734 1.100209 1.762058 0.000000 10 H 2.169737 1.095208 1.769613 1.775147 0.000000 11 H 1.082137 2.180685 2.551414 2.539196 3.089607 12 H 2.151566 2.704046 3.746809 2.975382 2.583446 13 H 3.437554 4.644785 5.504057 5.080786 4.678662 14 H 4.138476 5.484199 5.992879 6.234287 5.591545 15 H 3.929922 4.961840 5.048269 5.951889 5.074102 16 C 3.226166 3.602705 3.127464 4.600231 3.933553 17 H 3.171967 3.125896 2.380078 4.035807 3.541244 18 H 3.694828 3.937907 3.550274 5.013579 3.966615 19 H 4.145358 4.598477 4.033937 5.535721 5.008224 20 H 2.334463 3.402781 3.316012 4.116357 4.130174 11 12 13 14 15 11 H 0.000000 12 H 2.952693 0.000000 13 H 3.849606 2.392217 0.000000 14 H 4.391531 4.127010 2.357121 0.000000 15 H 4.222298 4.796622 4.125715 2.391362 0.000000 16 C 3.409866 4.956049 5.481487 4.643848 2.703529 17 H 3.327056 5.042235 5.990727 5.503534 3.746798 18 H 4.136565 5.065258 5.584294 4.675519 2.583938 19 H 4.122606 5.947445 6.233541 5.080604 2.973048 20 H 1.900896 4.223910 4.398087 3.853326 2.952177 16 17 18 19 20 16 C 0.000000 17 H 1.096120 0.000000 18 H 1.095176 1.769676 0.000000 19 H 1.100242 1.762052 1.775127 0.000000 20 H 2.180396 2.550907 3.089313 2.539145 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): 2.2038183 2.1068195 1.1418782 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 351.8253511798 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-13362/557159/Gau-28195.chk" B after Tr= 0.000060 0.000162 -0.000452 Rot= 1.000000 0.000124 -0.000046 0.000026 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) = -311.982999047 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.005513704 -0.003043532 -0.001809817 2 6 -0.000093342 -0.000065902 -0.000308957 3 6 0.000056951 -0.000059952 0.000061796 4 6 -0.000041417 -0.000084145 0.000064909 5 6 -0.000003252 -0.000031753 -0.000221617 6 6 -0.005364381 0.003186451 0.002251988 7 6 -0.000077541 -0.000029306 0.000067097 8 1 -0.000006119 0.000012939 -0.000011920 9 1 0.000012661 0.000013035 -0.000007405 10 1 0.000010597 0.000019806 -0.000010582 11 1 -0.000005009 -0.000024584 -0.000034071 12 1 0.000033411 0.000010786 0.000004708 13 1 0.000010978 0.000033426 -0.000011096 14 1 -0.000013034 0.000040829 -0.000014633 15 1 -0.000012576 0.000011922 -0.000003060 16 6 -0.000003011 -0.000052334 0.000025900 17 1 0.000014249 0.000013086 -0.000007810 18 1 -0.000004604 0.000005103 -0.000009291 19 1 -0.000000755 0.000009042 -0.000006976 20 1 -0.000027510 0.000035083 -0.000019163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513704 RMS 0.001205192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006476658 RMS 0.000726515 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -8.52D-07 DEPred=-1.74D-06 R= 4.91D-01 Trust test= 4.91D-01 RLast= 2.05D-02 DXMaxT set to 1.60D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00406 0.00478 0.00633 0.01702 Eigenvalues --- 0.02049 0.02401 0.02511 0.02881 0.03702 Eigenvalues --- 0.04617 0.06791 0.06818 0.06943 0.06965 Eigenvalues --- 0.10193 0.11153 0.12696 0.13458 0.14564 Eigenvalues --- 0.15128 0.15682 0.15878 0.15956 0.16020 Eigenvalues --- 0.16315 0.16379 0.16464 0.20569 0.22143 Eigenvalues --- 0.22324 0.25116 0.27270 0.28826 0.29745 Eigenvalues --- 0.31785 0.33268 0.33761 0.34050 0.34097 Eigenvalues --- 0.34143 0.34259 0.34289 0.34509 0.34886 Eigenvalues --- 0.34982 0.35071 0.35148 0.39080 0.42098 Eigenvalues --- 0.51666 0.57638 0.860541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.46520818D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54445 0.60904 -0.11048 -0.14215 0.12727 RFO-DIIS coefs: -0.02814 Iteration 1 RMS(Cart)= 0.00345329 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 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 2.67777 -0.00019 -0.00036 0.00017 -0.00020 2.67757 R2 4.25755 -0.00648 -0.00000 0.00000 -0.00000 4.25755 R3 2.85748 0.00001 0.00006 -0.00005 0.00001 2.85749 R4 2.04479 0.00003 0.00015 -0.00007 0.00009 2.04487 R5 2.61766 0.00003 -0.00013 -0.00010 -0.00023 2.61742 R6 2.06670 0.00001 -0.00001 0.00003 0.00002 2.06673 R7 2.67702 -0.00012 0.00024 0.00009 0.00033 2.67735 R8 2.05853 0.00000 -0.00003 0.00004 0.00000 2.05853 R9 2.61764 -0.00010 -0.00009 -0.00021 -0.00030 2.61735 R10 2.05853 0.00000 -0.00001 0.00002 0.00000 2.05853 R11 2.67718 -0.00016 0.00009 0.00015 0.00023 2.67741 R12 2.06666 0.00001 0.00002 0.00003 0.00006 2.06671 R13 2.85740 -0.00002 0.00001 -0.00002 -0.00001 2.85739 R14 2.04494 0.00000 0.00013 -0.00008 0.00005 2.04499 R15 2.07132 0.00001 0.00002 -0.00004 -0.00002 2.07130 R16 2.07909 0.00001 0.00003 0.00003 0.00007 2.07916 R17 2.06964 -0.00002 -0.00002 -0.00002 -0.00004 2.06960 R18 2.07137 0.00000 -0.00000 -0.00003 -0.00004 2.07133 R19 2.06958 -0.00001 0.00000 -0.00002 -0.00002 2.06957 R20 2.07916 0.00001 0.00004 -0.00001 0.00003 2.07918 A1 2.08887 0.00003 0.00006 -0.00000 0.00006 2.08893 A2 2.00983 -0.00001 -0.00019 0.00004 -0.00015 2.00968 A3 1.97826 -0.00002 0.00011 -0.00011 0.00000 1.97827 A4 2.19543 -0.00021 -0.00024 0.00016 -0.00007 2.19536 A5 2.04873 0.00010 0.00017 -0.00014 0.00003 2.04876 A6 2.02877 0.00011 0.00023 -0.00007 0.00016 2.02893 A7 2.16949 -0.00047 0.00037 -0.00001 0.00036 2.16985 A8 2.04930 0.00022 -0.00001 0.00009 0.00009 2.04939 A9 2.01705 0.00025 0.00005 0.00000 0.00006 2.01711 A10 2.16935 -0.00058 0.00045 -0.00009 0.00036 2.16971 A11 2.01727 0.00029 0.00009 -0.00003 0.00006 2.01733 A12 2.04941 0.00028 -0.00015 0.00010 -0.00006 2.04936 A13 2.19460 -0.00044 0.00009 0.00011 0.00020 2.19479 A14 2.02957 0.00019 -0.00002 -0.00013 -0.00015 2.02942 A15 2.04907 0.00023 -0.00010 -0.00003 -0.00014 2.04893 A16 2.08965 0.00005 -0.00023 -0.00013 -0.00037 2.08929 A17 2.00883 0.00001 0.00010 0.00025 0.00034 2.00917 A18 1.97865 -0.00003 0.00004 -0.00016 -0.00013 1.97852 A19 1.94246 -0.00001 0.00009 -0.00009 -0.00000 1.94246 A20 1.94330 -0.00002 -0.00009 -0.00002 -0.00011 1.94320 A21 1.94866 0.00000 -0.00009 0.00011 0.00002 1.94867 A22 1.86222 0.00001 0.00018 -0.00012 0.00006 1.86227 A23 1.88001 0.00001 0.00006 0.00011 0.00017 1.88018 A24 1.88343 0.00001 -0.00014 0.00001 -0.00013 1.88330 A25 1.94257 -0.00003 -0.00003 -0.00004 -0.00007 1.94250 A26 1.94856 0.00002 0.00006 0.00008 0.00014 1.94870 A27 1.94328 -0.00001 -0.00004 -0.00006 -0.00010 1.94318 A28 1.88012 0.00001 0.00004 0.00007 0.00011 1.88022 A29 1.86214 0.00001 0.00016 -0.00013 0.00002 1.86216 A30 1.88340 0.00000 -0.00019 0.00009 -0.00010 1.88330 D1 2.74886 -0.00004 0.00024 -0.00034 -0.00011 2.74876 D2 -0.23303 -0.00002 -0.00101 0.00002 -0.00099 -0.23402 D3 -1.08216 -0.00005 0.00024 -0.00049 -0.00024 -1.08240 D4 2.21914 -0.00002 -0.00100 -0.00012 -0.00112 2.21801 D5 -2.76066 -0.00001 -0.00368 0.00009 -0.00359 -2.76425 D6 -0.65905 -0.00000 -0.00361 0.00021 -0.00340 -0.66244 D7 1.44725 0.00001 -0.00383 0.00033 -0.00350 1.44375 D8 1.05877 -0.00001 -0.00357 0.00018 -0.00339 1.05537 D9 -3.12280 -0.00000 -0.00350 0.00029 -0.00321 -3.12601 D10 -1.01650 0.00001 -0.00373 0.00042 -0.00331 -1.01981 D11 -0.50890 0.00003 0.00154 -0.00001 0.00153 -0.50737 D12 2.97362 -0.00001 0.00009 -0.00033 -0.00024 2.97338 D13 2.47461 0.00001 0.00277 -0.00038 0.00239 2.47700 D14 -0.32605 -0.00003 0.00131 -0.00070 0.00062 -0.32544 D15 0.00209 -0.00004 -0.00105 -0.00043 -0.00148 0.00061 D16 -2.80490 -0.00007 -0.00233 -0.00039 -0.00272 -2.80762 D17 2.80840 -0.00000 0.00037 -0.00010 0.00027 2.80867 D18 0.00141 -0.00003 -0.00091 -0.00006 -0.00097 0.00044 D19 0.51055 -0.00013 -0.00245 -0.00007 -0.00252 0.50803 D20 -2.47528 -0.00003 -0.00212 0.00036 -0.00176 -2.47704 D21 -2.97127 -0.00011 -0.00110 -0.00014 -0.00124 -2.97251 D22 0.32608 -0.00001 -0.00077 0.00029 -0.00047 0.32561 D23 -2.75512 0.00010 0.00469 0.00024 0.00493 -2.75019 D24 1.07553 0.00009 0.00483 0.00036 0.00519 1.08072 D25 0.22915 0.00000 0.00436 -0.00021 0.00415 0.23331 D26 -2.22338 -0.00002 0.00450 -0.00008 0.00441 -2.21896 D27 2.75998 -0.00001 0.00327 0.00039 0.00366 2.76363 D28 -1.44790 -0.00002 0.00349 0.00017 0.00366 -1.44425 D29 0.65851 -0.00002 0.00319 0.00024 0.00343 0.66194 D30 -1.05961 0.00003 0.00316 0.00042 0.00357 -1.05604 D31 1.01569 0.00001 0.00338 0.00019 0.00357 1.01927 D32 3.12211 0.00001 0.00308 0.00027 0.00334 3.12545 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009785 0.001800 NO RMS Displacement 0.003454 0.001200 NO Predicted change in Energy=-6.931782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307541 0.066297 0.155414 2 6 0 -0.028720 0.454947 1.489145 3 6 0 1.231536 0.655198 2.027757 4 6 0 2.401696 -0.015129 1.593374 5 6 0 2.431438 -0.953847 0.575407 6 6 0 1.554134 -0.997540 -0.536269 7 6 0 1.349170 -2.298919 -1.278392 8 1 0 0.405515 -2.294827 -1.835981 9 1 0 2.149812 -2.471164 -2.013130 10 1 0 1.329174 -3.154764 -0.595342 11 1 0 1.594239 -0.134037 -1.187290 12 1 0 3.099982 -1.806752 0.722681 13 1 0 3.234991 -0.009399 2.294961 14 1 0 1.288145 1.106359 3.017650 15 1 0 -0.863642 0.463965 2.195491 16 6 0 -1.625708 -0.598952 -0.170755 17 1 0 -1.562251 -1.172769 -1.102498 18 1 0 -1.939236 -1.285352 0.622936 19 1 0 -2.425149 0.143896 -0.310873 20 1 0 0.020917 0.762887 -0.604729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416908 0.000000 3 C 2.494240 1.385081 0.000000 4 C 3.068277 2.477652 1.416792 0.000000 5 C 2.952812 2.978590 2.477522 1.385040 0.000000 6 C 2.253000 2.952532 3.067546 2.493766 1.416825 7 C 3.224087 4.140244 4.435230 3.817139 2.533198 8 H 3.170017 4.336620 4.930865 4.576268 3.423066 9 H 4.144861 5.057080 5.190966 4.370632 3.013649 10 H 3.690218 4.383946 4.626661 3.974681 2.725743 11 H 2.336611 3.184996 3.330311 2.897968 2.116622 12 H 3.929545 3.935928 3.354924 2.110835 1.093658 13 H 4.139194 3.393636 2.127655 1.089329 2.120035 14 H 3.438072 2.120094 1.089330 2.127508 3.393541 15 H 2.151582 1.093664 2.110563 3.354774 3.936041 16 C 1.512120 2.533050 3.817092 4.435423 4.140428 17 H 2.166086 3.423126 4.576594 4.931606 4.337378 18 H 2.169784 2.725625 3.974048 4.625896 4.383486 19 H 2.169725 3.013252 4.370579 5.191327 5.057368 20 H 1.082099 2.116978 2.899514 3.332428 3.185987 6 7 8 9 10 6 C 0.000000 7 C 1.512066 0.000000 8 H 2.165994 1.096087 0.000000 9 H 2.169681 1.100244 1.762115 0.000000 10 H 2.169727 1.095184 1.769695 1.775071 0.000000 11 H 1.082161 2.180612 2.550074 2.540243 3.089572 12 H 2.151610 2.704046 3.747682 2.971350 2.586519 13 H 3.437669 4.644037 5.503980 5.079128 4.677533 14 H 4.138536 5.482300 5.992064 6.232967 5.586821 15 H 3.929905 4.959630 5.047223 5.950494 5.068767 16 C 3.225503 3.600922 3.126473 4.599356 3.929857 17 H 3.172252 3.126583 2.380990 4.036644 3.542012 18 H 3.691914 3.931409 3.544456 5.007525 3.957450 19 H 4.145887 4.598795 4.035590 5.537733 5.005699 20 H 2.335497 3.404810 3.318661 4.120057 4.130329 11 12 13 14 15 11 H 0.000000 12 H 2.951817 0.000000 13 H 3.851451 2.391814 0.000000 14 H 4.394746 4.127451 2.357414 0.000000 15 H 4.223978 4.799546 4.127076 2.391402 0.000000 16 C 3.408452 4.958745 5.482127 4.643765 2.703638 17 H 3.324091 5.046745 5.992470 5.504072 3.747491 18 H 4.133750 5.067103 5.585370 4.676637 2.586493 19 H 4.123207 5.949818 6.233061 5.078775 2.970288 20 H 1.902418 4.224418 4.397147 3.852982 2.951784 16 17 18 19 20 16 C 0.000000 17 H 1.096101 0.000000 18 H 1.095167 1.769721 0.000000 19 H 1.100256 1.762064 1.775066 0.000000 20 H 2.180438 2.549698 3.089441 2.540224 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): 2.2041852 2.1069763 1.1420745 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 351.8313117421 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-13362/557159/Gau-28195.chk" B after Tr= -0.000020 -0.000009 0.000060 Rot= 1.000000 -0.000019 0.000001 -0.000013 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) = -311.982999733 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.005695442 -0.003229376 -0.002059391 2 6 -0.000017018 -0.000020285 -0.000036074 3 6 0.000036624 0.000005251 -0.000000556 4 6 0.000004045 -0.000004334 0.000015315 5 6 -0.000002969 -0.000022958 -0.000039713 6 6 -0.005685856 0.003239293 0.002156014 7 6 -0.000000537 -0.000033434 0.000006245 8 1 0.000001613 0.000012974 -0.000001461 9 1 0.000004013 0.000000849 -0.000012638 10 1 0.000004276 0.000012627 -0.000005180 11 1 -0.000013749 -0.000002283 -0.000016397 12 1 0.000008634 0.000000340 0.000013238 13 1 -0.000006885 0.000008188 0.000007218 14 1 -0.000015271 0.000008358 -0.000005939 15 1 -0.000008647 0.000000872 0.000002909 16 6 -0.000002050 -0.000033385 0.000005516 17 1 0.000008567 0.000008030 -0.000005525 18 1 0.000002402 0.000005629 -0.000001746 19 1 0.000001097 0.000008722 -0.000004180 20 1 -0.000013730 0.000034922 -0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695442 RMS 0.001255590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006695363 RMS 0.000749281 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.87D-07 DEPred=-6.93D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.63D-02 DXMaxT set to 1.60D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00406 0.00570 0.00640 0.01701 Eigenvalues --- 0.02048 0.02396 0.02515 0.02880 0.03830 Eigenvalues --- 0.04608 0.06791 0.06820 0.06931 0.06957 Eigenvalues --- 0.10216 0.11450 0.12817 0.13601 0.14581 Eigenvalues --- 0.15117 0.15671 0.15849 0.15973 0.16024 Eigenvalues --- 0.16321 0.16391 0.16437 0.20596 0.22151 Eigenvalues --- 0.22267 0.25030 0.27388 0.28735 0.29704 Eigenvalues --- 0.31875 0.33354 0.33564 0.34049 0.34098 Eigenvalues --- 0.34143 0.34262 0.34280 0.34477 0.34904 Eigenvalues --- 0.34945 0.35073 0.35152 0.36395 0.39686 Eigenvalues --- 0.50864 0.57765 0.900431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.21751810D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92020 0.01443 0.08346 -0.01190 -0.00707 RFO-DIIS coefs: 0.00375 -0.00287 Iteration 1 RMS(Cart)= 0.00071909 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67757 0.00000 -0.00012 -0.00006 -0.00018 2.67738 R2 4.25755 -0.00670 0.00000 0.00000 0.00000 4.25755 R3 2.85749 -0.00000 0.00001 -0.00002 -0.00001 2.85748 R4 2.04487 0.00003 -0.00000 0.00007 0.00007 2.04494 R5 2.61742 -0.00009 0.00011 -0.00005 0.00006 2.61749 R6 2.06673 0.00001 -0.00000 0.00002 0.00002 2.06674 R7 2.67735 -0.00017 -0.00008 0.00002 -0.00006 2.67729 R8 2.05853 -0.00000 -0.00000 -0.00000 -0.00001 2.05853 R9 2.61735 -0.00007 0.00012 -0.00004 0.00008 2.61742 R10 2.05853 -0.00000 -0.00000 0.00000 -0.00000 2.05853 R11 2.67741 0.00004 -0.00010 0.00001 -0.00009 2.67732 R12 2.06671 0.00001 0.00000 0.00001 0.00001 2.06673 R13 2.85739 0.00001 0.00001 0.00001 0.00002 2.85741 R14 2.04499 0.00001 0.00000 0.00000 0.00000 2.04499 R15 2.07130 -0.00000 0.00001 -0.00001 0.00001 2.07131 R16 2.07916 0.00001 -0.00001 0.00003 0.00002 2.07918 R17 2.06960 -0.00001 -0.00000 -0.00003 -0.00003 2.06956 R18 2.07133 0.00000 0.00001 -0.00000 0.00001 2.07134 R19 2.06957 -0.00001 -0.00000 -0.00002 -0.00002 2.06955 R20 2.07918 0.00001 -0.00000 0.00001 0.00001 2.07919 A1 2.08893 0.00003 0.00004 0.00008 0.00012 2.08905 A2 2.00968 -0.00002 0.00005 -0.00005 0.00000 2.00968 A3 1.97827 -0.00001 -0.00003 -0.00005 -0.00007 1.97819 A4 2.19536 -0.00031 -0.00004 -0.00002 -0.00007 2.19529 A5 2.04876 0.00015 0.00006 -0.00001 0.00005 2.04881 A6 2.02893 0.00015 -0.00002 0.00005 0.00002 2.02895 A7 2.16985 -0.00055 -0.00003 -0.00000 -0.00003 2.16982 A8 2.04939 0.00025 0.00001 -0.00006 -0.00005 2.04934 A9 2.01711 0.00028 0.00002 0.00005 0.00007 2.01718 A10 2.16971 -0.00054 -0.00002 0.00000 -0.00002 2.16969 A11 2.01733 0.00026 0.00004 -0.00006 -0.00002 2.01732 A12 2.04936 0.00026 -0.00001 0.00004 0.00003 2.04938 A13 2.19479 -0.00028 -0.00000 0.00000 -0.00000 2.19479 A14 2.02942 0.00013 -0.00004 -0.00006 -0.00009 2.02932 A15 2.04893 0.00014 0.00003 0.00004 0.00007 2.04900 A16 2.08929 0.00001 0.00004 0.00003 0.00007 2.08936 A17 2.00917 0.00002 0.00003 0.00013 0.00016 2.00933 A18 1.97852 -0.00003 -0.00002 -0.00014 -0.00016 1.97836 A19 1.94246 -0.00002 -0.00001 -0.00010 -0.00012 1.94234 A20 1.94320 0.00000 0.00001 -0.00000 0.00001 1.94320 A21 1.94867 0.00000 -0.00002 0.00007 0.00005 1.94872 A22 1.86227 0.00000 -0.00002 -0.00006 -0.00007 1.86220 A23 1.88018 0.00001 -0.00001 0.00006 0.00006 1.88024 A24 1.88330 0.00000 0.00004 0.00003 0.00008 1.88337 A25 1.94250 -0.00001 -0.00002 -0.00008 -0.00009 1.94241 A26 1.94870 0.00000 -0.00000 0.00003 0.00003 1.94873 A27 1.94318 -0.00001 0.00001 -0.00003 -0.00002 1.94316 A28 1.88022 0.00001 -0.00001 0.00007 0.00006 1.88028 A29 1.86216 0.00000 -0.00001 -0.00005 -0.00006 1.86210 A30 1.88330 0.00001 0.00003 0.00005 0.00008 1.88338 D1 2.74876 -0.00004 0.00034 0.00002 0.00036 2.74912 D2 -0.23402 -0.00000 0.00041 -0.00008 0.00033 -0.23369 D3 -1.08240 -0.00004 0.00042 -0.00001 0.00041 -1.08199 D4 2.21801 -0.00000 0.00048 -0.00011 0.00037 2.21839 D5 -2.76425 -0.00001 0.00110 -0.00010 0.00100 -2.76325 D6 -0.66244 -0.00000 0.00108 -0.00005 0.00103 -0.66141 D7 1.44375 0.00000 0.00112 0.00002 0.00115 1.44490 D8 1.05537 -0.00000 0.00100 -0.00007 0.00093 1.05631 D9 -3.12601 0.00000 0.00098 -0.00001 0.00097 -3.12504 D10 -1.01981 0.00001 0.00102 0.00006 0.00108 -1.01873 D11 -0.50737 0.00003 -0.00014 -0.00018 -0.00032 -0.50770 D12 2.97338 0.00002 -0.00018 -0.00014 -0.00032 2.97306 D13 2.47700 -0.00001 -0.00021 -0.00008 -0.00029 2.47671 D14 -0.32544 -0.00001 -0.00024 -0.00004 -0.00028 -0.32572 D15 0.00061 -0.00003 -0.00005 -0.00004 -0.00010 0.00051 D16 -2.80762 -0.00003 -0.00010 0.00002 -0.00008 -2.80770 D17 2.80867 -0.00003 -0.00002 -0.00010 -0.00012 2.80854 D18 0.00044 -0.00003 -0.00007 -0.00004 -0.00011 0.00033 D19 0.50803 -0.00009 0.00013 -0.00012 0.00001 0.50804 D20 -2.47704 -0.00003 0.00025 -0.00003 0.00022 -2.47682 D21 -2.97251 -0.00009 0.00019 -0.00020 -0.00001 -2.97252 D22 0.32561 -0.00003 0.00031 -0.00011 0.00020 0.32580 D23 -2.75019 0.00002 0.00001 0.00001 0.00002 -2.75018 D24 1.08072 0.00003 -0.00005 0.00003 -0.00002 1.08070 D25 0.23331 -0.00004 -0.00011 -0.00009 -0.00020 0.23310 D26 -2.21896 -0.00003 -0.00018 -0.00007 -0.00025 -2.21921 D27 2.76363 -0.00000 -0.00123 0.00000 -0.00122 2.76241 D28 -1.44425 -0.00001 -0.00125 -0.00014 -0.00139 -1.44563 D29 0.66194 -0.00000 -0.00120 -0.00006 -0.00125 0.66069 D30 -1.05604 0.00001 -0.00114 0.00008 -0.00106 -1.05710 D31 1.01927 -0.00000 -0.00117 -0.00006 -0.00123 1.01804 D32 3.12545 0.00000 -0.00112 0.00002 -0.00109 3.12436 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.773462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307498 0.066392 0.155554 2 6 0 -0.028748 0.454661 1.489307 3 6 0 1.231543 0.655113 2.027850 4 6 0 2.401735 -0.015009 1.593343 5 6 0 2.431482 -0.953789 0.575376 6 6 0 1.554055 -0.997658 -0.536131 7 6 0 1.349095 -2.299059 -1.278238 8 1 0 0.404735 -2.295411 -1.834640 9 1 0 2.148880 -2.470544 -2.014104 10 1 0 1.330547 -3.155060 -0.595372 11 1 0 1.593791 -0.134232 -1.187281 12 1 0 3.100064 -1.806654 0.722768 13 1 0 3.235111 -0.009106 2.294831 14 1 0 1.288091 1.106246 3.017755 15 1 0 -0.863615 0.463230 2.195736 16 6 0 -1.625615 -0.598744 -0.171026 17 1 0 -1.561635 -1.173076 -1.102421 18 1 0 -1.939812 -1.284603 0.622854 19 1 0 -2.424765 0.144228 -0.312182 20 1 0 0.021062 0.763173 -0.604422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416810 0.000000 3 C 2.494140 1.385115 0.000000 4 C 3.068193 2.477632 1.416761 0.000000 5 C 2.952801 2.978545 2.477519 1.385080 0.000000 6 C 2.253000 2.952439 3.067518 2.493756 1.416775 7 C 3.224193 4.140137 4.435219 3.817186 2.533219 8 H 3.169584 4.335831 4.930318 4.575948 3.422839 9 H 4.144545 5.056953 5.191207 4.371185 3.014269 10 H 3.691183 4.384479 4.626934 3.974649 2.725491 11 H 2.336312 3.184893 3.330368 2.898077 2.116686 12 H 3.929569 3.935808 3.354833 2.110818 1.093665 13 H 4.139117 3.393630 2.127616 1.089329 2.120088 14 H 3.437935 2.120090 1.089326 2.127527 3.393568 15 H 2.151532 1.093672 2.110614 3.354713 3.935883 16 C 1.512115 2.533052 3.817141 4.435458 4.140436 17 H 2.166019 3.422912 4.576321 4.931182 4.336827 18 H 2.169793 2.725426 3.974167 4.626310 4.384051 19 H 2.169713 3.013740 4.370966 5.191482 5.057325 20 H 1.082137 2.116922 2.899275 3.332168 3.185908 6 7 8 9 10 6 C 0.000000 7 C 1.512077 0.000000 8 H 2.165923 1.096089 0.000000 9 H 2.169704 1.100255 1.762079 0.000000 10 H 2.169758 1.095166 1.769720 1.775115 0.000000 11 H 1.082163 2.180510 2.550220 2.539708 3.089507 12 H 2.151615 2.704142 3.747535 2.972536 2.585900 13 H 3.437664 4.644111 5.503704 5.079912 4.677357 14 H 4.138509 5.482279 5.991438 6.233297 5.587058 15 H 3.929685 4.959317 5.046062 5.950203 5.069187 16 C 3.225327 3.600818 3.125478 4.598628 3.931121 17 H 3.171589 3.125875 2.379578 4.035159 3.542608 18 H 3.692247 3.931944 3.543714 5.007735 3.959537 19 H 4.145487 4.598363 4.034326 5.536407 5.006783 20 H 2.335648 3.405138 3.318972 4.119677 4.131269 11 12 13 14 15 11 H 0.000000 12 H 2.951972 0.000000 13 H 3.851583 2.391819 0.000000 14 H 4.394834 4.127372 2.357439 0.000000 15 H 4.223814 4.799245 4.127042 2.391448 0.000000 16 C 3.407802 4.958825 5.482224 4.643813 2.703701 17 H 3.323117 5.046203 5.992071 5.503826 3.747342 18 H 4.133556 5.067826 5.585896 4.676652 2.585939 19 H 4.122151 5.949857 6.233316 5.079298 2.971297 20 H 1.902245 4.224416 4.396839 3.852692 2.951865 16 17 18 19 20 16 C 0.000000 17 H 1.096106 0.000000 18 H 1.095156 1.769754 0.000000 19 H 1.100261 1.762034 1.775115 0.000000 20 H 2.180412 2.549900 3.089437 2.539797 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): 2.2043053 2.1069453 1.1420890 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 351.8344805774 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-13362/557159/Gau-28195.chk" B after Tr= 0.000032 0.000003 0.000041 Rot= 1.000000 -0.000002 0.000006 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) = -311.982999782 A.U. after 7 cycles NFock= 7 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 0.005655970 -0.003213219 -0.002093376 2 6 -0.000016314 -0.000007581 -0.000003759 3 6 0.000028660 0.000003594 0.000002635 4 6 0.000000623 0.000005831 0.000015159 5 6 -0.000002911 -0.000017839 -0.000022051 6 6 -0.005653537 0.003223766 0.002109128 7 6 0.000007652 -0.000014744 -0.000005036 8 1 -0.000001526 0.000002812 -0.000000432 9 1 0.000000187 -0.000000639 -0.000002426 10 1 0.000001248 0.000003643 0.000000044 11 1 -0.000003701 -0.000003734 -0.000002845 12 1 0.000001942 0.000001589 0.000006177 13 1 -0.000004413 0.000005978 0.000004389 14 1 -0.000006831 0.000005514 -0.000001805 15 1 -0.000002725 0.000001057 0.000000843 16 6 0.000000559 -0.000013596 -0.000005703 17 1 0.000002204 0.000001577 -0.000002033 18 1 0.000000247 0.000000712 0.000000304 19 1 0.000001601 0.000002397 0.000001453 20 1 -0.000008937 0.000012881 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655970 RMS 0.001248358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006652729 RMS 0.000744398 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -4.87D-08 DEPred=-3.77D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.07D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00394 0.00562 0.00644 0.01708 Eigenvalues --- 0.02049 0.02400 0.02514 0.02849 0.03885 Eigenvalues --- 0.04607 0.06799 0.06834 0.06882 0.06973 Eigenvalues --- 0.10168 0.11453 0.12439 0.13647 0.14360 Eigenvalues --- 0.14851 0.15230 0.15718 0.15961 0.16049 Eigenvalues --- 0.16194 0.16348 0.16400 0.20690 0.21588 Eigenvalues --- 0.22152 0.24397 0.27358 0.27491 0.29031 Eigenvalues --- 0.30224 0.32302 0.33648 0.34071 0.34090 Eigenvalues --- 0.34119 0.34261 0.34305 0.34440 0.34583 Eigenvalues --- 0.34973 0.35040 0.35148 0.35175 0.40899 Eigenvalues --- 0.50241 0.56392 0.885691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.61379131D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.30631 -0.25139 -0.05492 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041889 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 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 2.67738 0.00004 -0.00007 0.00003 -0.00004 2.67735 R2 4.25755 -0.00665 -0.00000 0.00000 -0.00000 4.25755 R3 2.85748 0.00000 -0.00000 0.00001 0.00000 2.85749 R4 2.04494 0.00001 0.00003 0.00001 0.00004 2.04498 R5 2.61749 -0.00009 0.00001 0.00002 0.00002 2.61751 R6 2.06674 0.00000 0.00001 0.00000 0.00001 2.06675 R7 2.67729 -0.00018 -0.00000 -0.00002 -0.00002 2.67727 R8 2.05853 0.00000 -0.00000 0.00000 0.00000 2.05853 R9 2.61742 -0.00007 0.00001 0.00003 0.00004 2.61746 R10 2.05853 -0.00000 -0.00000 -0.00000 -0.00000 2.05853 R11 2.67732 0.00005 -0.00002 -0.00000 -0.00002 2.67730 R12 2.06673 0.00000 0.00001 0.00000 0.00001 2.06674 R13 2.85741 0.00001 0.00001 0.00003 0.00004 2.85745 R14 2.04499 -0.00000 0.00000 -0.00001 -0.00001 2.04499 R15 2.07131 0.00000 0.00000 0.00001 0.00001 2.07132 R16 2.07918 0.00000 0.00001 0.00000 0.00001 2.07919 R17 2.06956 -0.00000 -0.00001 -0.00001 -0.00002 2.06955 R18 2.07134 0.00000 0.00000 0.00000 0.00000 2.07134 R19 2.06955 0.00000 -0.00001 -0.00000 -0.00001 2.06954 R20 2.07919 0.00000 0.00000 0.00000 0.00001 2.07920 A1 2.08905 0.00002 0.00004 0.00004 0.00008 2.08913 A2 2.00968 -0.00001 -0.00001 -0.00005 -0.00006 2.00962 A3 1.97819 -0.00000 -0.00002 -0.00001 -0.00003 1.97816 A4 2.19529 -0.00030 -0.00002 -0.00005 -0.00008 2.19522 A5 2.04881 0.00015 0.00002 0.00003 0.00005 2.04886 A6 2.02895 0.00015 0.00002 0.00003 0.00004 2.02900 A7 2.16982 -0.00055 0.00001 -0.00004 -0.00003 2.16978 A8 2.04934 0.00026 -0.00001 -0.00000 -0.00001 2.04933 A9 2.01718 0.00028 0.00003 0.00003 0.00006 2.01724 A10 2.16969 -0.00054 0.00001 -0.00000 0.00001 2.16970 A11 2.01732 0.00026 -0.00000 -0.00005 -0.00005 2.01727 A12 2.04938 0.00026 0.00001 0.00003 0.00004 2.04942 A13 2.19479 -0.00026 0.00001 0.00005 0.00006 2.19484 A14 2.02932 0.00013 -0.00004 -0.00005 -0.00008 2.02924 A15 2.04900 0.00013 0.00001 0.00001 0.00002 2.04902 A16 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08937 A17 2.00933 0.00001 0.00007 0.00003 0.00009 2.00943 A18 1.97836 -0.00001 -0.00006 -0.00005 -0.00011 1.97825 A19 1.94234 -0.00000 -0.00004 -0.00003 -0.00006 1.94228 A20 1.94320 0.00000 -0.00000 -0.00001 -0.00001 1.94319 A21 1.94872 -0.00000 0.00002 0.00002 0.00003 1.94875 A22 1.86220 -0.00000 -0.00002 -0.00001 -0.00003 1.86217 A23 1.88024 0.00000 0.00003 0.00001 0.00004 1.88028 A24 1.88337 0.00000 0.00002 0.00001 0.00003 1.88340 A25 1.94241 -0.00000 -0.00003 -0.00000 -0.00003 1.94238 A26 1.94873 0.00000 0.00002 -0.00000 0.00001 1.94875 A27 1.94316 -0.00000 -0.00001 -0.00002 -0.00003 1.94313 A28 1.88028 0.00000 0.00002 0.00002 0.00004 1.88033 A29 1.86210 0.00000 -0.00002 0.00001 -0.00000 1.86210 A30 1.88338 0.00000 0.00002 -0.00001 0.00001 1.88339 D1 2.74912 -0.00003 0.00011 0.00011 0.00022 2.74934 D2 -0.23369 0.00001 0.00005 0.00006 0.00011 -0.23358 D3 -1.08199 -0.00003 0.00011 0.00008 0.00019 -1.08181 D4 2.21839 0.00001 0.00005 0.00002 0.00008 2.21846 D5 -2.76325 -0.00000 0.00011 -0.00027 -0.00016 -2.76341 D6 -0.66141 -0.00000 0.00013 -0.00024 -0.00011 -0.66152 D7 1.44490 -0.00000 0.00016 -0.00027 -0.00011 1.44479 D8 1.05631 -0.00000 0.00010 -0.00022 -0.00012 1.05619 D9 -3.12504 0.00000 0.00012 -0.00019 -0.00007 -3.12511 D10 -1.01873 0.00000 0.00015 -0.00022 -0.00007 -1.01880 D11 -0.50770 0.00004 -0.00002 -0.00017 -0.00018 -0.50788 D12 2.97306 0.00004 -0.00011 -0.00012 -0.00023 2.97283 D13 2.47671 0.00000 0.00004 -0.00011 -0.00007 2.47664 D14 -0.32572 -0.00000 -0.00005 -0.00007 -0.00012 -0.32584 D15 0.00051 -0.00002 -0.00011 -0.00006 -0.00017 0.00034 D16 -2.80770 -0.00002 -0.00017 -0.00001 -0.00018 -2.80788 D17 2.80854 -0.00002 -0.00002 -0.00011 -0.00013 2.80841 D18 0.00033 -0.00001 -0.00009 -0.00006 -0.00015 0.00018 D19 0.50804 -0.00007 -0.00014 0.00008 -0.00005 0.50799 D20 -2.47682 -0.00002 -0.00003 0.00003 -0.00000 -2.47682 D21 -2.97252 -0.00008 -0.00007 0.00002 -0.00005 -2.97257 D22 0.32580 -0.00002 0.00003 -0.00003 -0.00000 0.32580 D23 -2.75018 0.00002 0.00028 -0.00013 0.00014 -2.75003 D24 1.08070 0.00002 0.00028 -0.00008 0.00020 1.08090 D25 0.23310 -0.00003 0.00017 -0.00008 0.00009 0.23319 D26 -2.21921 -0.00003 0.00017 -0.00003 0.00014 -2.21907 D27 2.76241 -0.00000 -0.00017 -0.00013 -0.00030 2.76211 D28 -1.44563 -0.00000 -0.00022 -0.00016 -0.00038 -1.44602 D29 0.66069 0.00000 -0.00020 -0.00014 -0.00033 0.66036 D30 -1.05710 -0.00000 -0.00013 -0.00015 -0.00028 -1.05738 D31 1.01804 -0.00000 -0.00018 -0.00018 -0.00036 1.01767 D32 3.12436 0.00000 -0.00015 -0.00016 -0.00031 3.12405 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.508980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4168 -DE/DX = 0.0 ! ! R2 R(1,6) 2.253 -DE/DX = -0.0067 ! ! R3 R(1,16) 1.5121 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0821 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3851 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4168 -DE/DX = -0.0002 ! ! R8 R(3,14) 1.0893 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3851 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.0893 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4168 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0937 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5121 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0822 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0961 -DE/DX = 0.0 ! ! R16 R(7,9) 1.1003 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0952 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0961 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,16) 119.6937 -DE/DX = 0.0 ! ! A2 A(2,1,20) 115.1462 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.3421 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.781 -DE/DX = -0.0003 ! ! A5 A(1,2,15) 117.3882 -DE/DX = 0.0001 ! ! A6 A(3,2,15) 116.2504 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 124.3214 -DE/DX = -0.0006 ! ! A8 A(2,3,14) 117.4186 -DE/DX = 0.0003 ! ! A9 A(4,3,14) 115.5761 -DE/DX = 0.0003 ! ! A10 A(3,4,5) 124.3141 -DE/DX = -0.0005 ! ! A11 A(3,4,13) 115.5838 -DE/DX = 0.0003 ! ! A12 A(5,4,13) 117.421 -DE/DX = 0.0003 ! ! A13 A(4,5,6) 125.7521 -DE/DX = -0.0003 ! ! A14 A(4,5,12) 116.2717 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 117.399 -DE/DX = 0.0001 ! ! A16 A(5,6,7) 119.7116 -DE/DX = 0.0 ! ! A17 A(5,6,11) 115.1264 -DE/DX = 0.0 ! ! A18 A(7,6,11) 113.3514 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.288 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.3373 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.6535 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.6962 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.7297 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.9094 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.292 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6543 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.335 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.7322 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.6907 -DE/DX = 0.0 ! ! A30 A(18,16,19) 107.9096 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 157.513 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -13.3892 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -61.9937 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 127.1042 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -158.3225 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -37.8961 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 82.7865 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 60.522 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -179.0516 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -58.3689 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.089 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 170.3439 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 141.9049 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -18.6623 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0293 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -160.8693 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 160.9176 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.019 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 29.1084 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) -141.9113 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -170.3131 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) 18.6671 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -157.5735 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 61.9195 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 13.3557 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -127.1513 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 158.2745 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -82.8288 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 37.8546 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -60.5674 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 58.3293 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 179.0127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02706043 RMS(Int)= 0.00167662 Iteration 2 RMS(Cart)= 0.00008697 RMS(Int)= 0.00167601 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00167601 Iteration 1 RMS(Cart)= 0.00069684 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00004376 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00004379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330493 0.076828 0.159286 2 6 0 -0.037503 0.458896 1.491410 3 6 0 1.227263 0.651378 2.024312 4 6 0 2.398589 -0.019149 1.589196 5 6 0 2.439127 -0.958565 0.571133 6 6 0 1.572193 -1.011130 -0.547781 7 6 0 1.382403 -2.315825 -1.288178 8 1 0 0.442892 -2.319909 -1.852734 9 1 0 2.189646 -2.483799 -2.016682 10 1 0 1.363679 -3.170167 -0.603257 11 1 0 1.612067 -0.149258 -1.200971 12 1 0 3.111460 -1.807350 0.724899 13 1 0 3.229343 -0.011927 2.293775 14 1 0 1.287294 1.099998 3.015154 15 1 0 -0.867326 0.470233 2.203728 16 6 0 -1.655732 -0.578675 -0.157818 17 1 0 -1.603674 -1.150246 -1.091653 18 1 0 -1.967379 -1.265140 0.636537 19 1 0 -2.451232 0.169945 -0.289462 20 1 0 -0.004115 0.773959 -0.601337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416465 0.000000 3 C 2.497005 1.385881 0.000000 4 C 3.082490 2.484478 1.418074 0.000000 5 C 2.985372 2.998299 2.484403 1.385857 0.000000 6 C 2.303000 2.985029 3.081975 2.496724 1.416441 7 C 3.279322 4.176281 4.449826 3.819246 2.532954 8 H 3.223460 4.374452 4.947248 4.578769 3.422475 9 H 4.200327 5.091793 5.204339 4.372701 3.014194 10 H 3.740944 4.418262 4.639713 3.975778 2.725245 11 H 2.382216 3.215563 3.345375 2.901823 2.116449 12 H 3.964478 3.954665 3.359169 2.110180 1.093669 13 H 4.151669 3.396726 2.126243 1.089328 2.118504 14 H 3.438037 2.118465 1.089327 2.126222 3.396710 15 H 2.150047 1.093678 2.110049 3.359069 3.954676 16 C 1.512117 2.532819 3.819212 4.450016 4.176548 17 H 2.165998 3.422637 4.579224 4.948176 4.375596 18 H 2.169802 2.725350 3.975513 4.639151 4.417641 19 H 2.169695 3.013483 4.372259 5.204409 5.092127 20 H 1.082156 2.116594 2.902646 3.346707 3.216482 6 7 8 9 10 6 C 0.000000 7 C 1.512097 0.000000 8 H 2.165900 1.096093 0.000000 9 H 2.169717 1.100261 1.762070 0.000000 10 H 2.169792 1.095156 1.769740 1.775132 0.000000 11 H 1.082160 2.180451 2.550194 2.539501 3.089474 12 H 2.150122 2.701975 3.745419 2.970453 2.583798 13 H 3.437876 4.642146 5.503146 5.076530 4.674182 14 H 4.151209 5.495049 6.008753 6.243173 5.597593 15 H 3.964403 5.001681 5.094747 5.990263 5.109703 16 C 3.280028 3.677725 3.210740 4.676730 4.003884 17 H 3.225102 3.211519 2.477052 4.125933 3.622678 18 H 3.741082 4.003686 3.621935 5.079917 4.032637 19 H 4.201144 4.676884 4.125426 5.618131 5.080193 20 H 2.382050 3.455568 3.367169 4.174779 4.174566 11 12 13 14 15 11 H 0.000000 12 H 2.950665 0.000000 13 H 3.853270 2.387218 0.000000 14 H 4.409289 4.126199 2.351238 0.000000 15 H 4.257127 4.817163 4.125929 2.386923 0.000000 16 C 3.457033 5.001495 5.495040 4.641885 2.701609 17 H 3.369706 5.095502 6.009572 5.503377 3.745357 18 H 4.175411 5.108464 5.596687 4.673820 2.584129 19 H 4.176498 5.990172 6.243005 5.075634 2.968994 20 H 1.955489 4.257801 4.410731 3.853965 2.950554 16 17 18 19 20 16 C 0.000000 17 H 1.096107 0.000000 18 H 1.095152 1.769780 0.000000 19 H 1.100265 1.762035 1.775121 0.000000 20 H 2.180405 2.549816 3.089443 2.539779 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): 2.1422770 2.1142776 1.1273683 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 350.4834628589 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= 1.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.001508 -0.001146 -0.002294 Rot= 1.000000 -0.000039 0.000031 0.000025 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) = -311.982237172 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.004343529 -0.001077618 0.000543017 2 6 -0.000684035 -0.001608498 -0.002879083 3 6 0.003050885 -0.000735987 -0.000262421 4 6 -0.001819368 0.002053572 0.001552739 5 6 -0.002476025 -0.000580762 -0.002221591 6 6 -0.002165989 0.002616816 0.002945816 7 6 -0.000282590 0.000194472 0.000308727 8 1 -0.000126918 0.000078776 0.000032230 9 1 0.000049884 0.000004906 -0.000131390 10 1 0.000024243 0.000020208 -0.000035324 11 1 -0.002667941 0.001374784 0.000762958 12 1 -0.000386495 -0.000398644 0.000418821 13 1 0.000104381 0.000200114 -0.000016007 14 1 0.000107860 0.000198856 -0.000018311 15 1 0.000040037 -0.000640893 0.000257570 16 6 0.000416522 -0.000210250 0.000041430 17 1 0.000126924 -0.000068652 -0.000063561 18 1 -0.000011535 0.000040477 -0.000023904 19 1 -0.000082056 0.000081397 -0.000081376 20 1 0.002438689 -0.001543073 -0.001130340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343529 RMS 0.001316118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008966993 RMS 0.001260613 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 --- 0.00068 0.00394 0.00562 0.00643 0.01708 Eigenvalues --- 0.02048 0.02399 0.02512 0.02847 0.03885 Eigenvalues --- 0.04607 0.06799 0.06834 0.06882 0.06973 Eigenvalues --- 0.10168 0.11455 0.12440 0.13649 0.14363 Eigenvalues --- 0.14853 0.15232 0.15719 0.15962 0.16049 Eigenvalues --- 0.16194 0.16348 0.16400 0.20687 0.21589 Eigenvalues --- 0.22153 0.24397 0.27359 0.27489 0.29031 Eigenvalues --- 0.30224 0.32302 0.33648 0.34072 0.34090 Eigenvalues --- 0.34119 0.34261 0.34305 0.34440 0.34583 Eigenvalues --- 0.34973 0.35040 0.35148 0.35175 0.40903 Eigenvalues --- 0.50241 0.56396 0.885691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.63980610D-03 EMin= 6.77999897D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07649818 RMS(Int)= 0.00354953 Iteration 2 RMS(Cart)= 0.00399382 RMS(Int)= 0.00024741 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00024730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024730 Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67673 -0.00228 0.00000 -0.03804 -0.03801 2.63872 R2 4.35204 -0.00897 0.00000 0.00000 0.00000 4.35204 R3 2.85749 -0.00030 0.00000 -0.00211 -0.00211 2.85537 R4 2.04498 0.00054 0.00000 -0.00491 -0.00491 2.04007 R5 2.61894 0.00108 0.00000 0.02483 0.02476 2.64370 R6 2.06675 0.00013 0.00000 0.00004 0.00004 2.06679 R7 2.67977 -0.00282 0.00000 -0.02994 -0.03007 2.64971 R8 2.05853 0.00007 0.00000 0.00001 0.00001 2.05854 R9 2.61889 0.00111 0.00000 0.02502 0.02495 2.64384 R10 2.05853 0.00007 0.00000 0.00018 0.00018 2.05871 R11 2.67669 -0.00226 0.00000 -0.03728 -0.03725 2.63944 R12 2.06674 0.00013 0.00000 -0.00010 -0.00010 2.06664 R13 2.85745 -0.00030 0.00000 -0.00219 -0.00219 2.85526 R14 2.04499 0.00054 0.00000 -0.00515 -0.00515 2.03983 R15 2.07132 0.00009 0.00000 0.00151 0.00151 2.07283 R16 2.07919 0.00012 0.00000 -0.00082 -0.00082 2.07837 R17 2.06955 -0.00004 0.00000 0.00017 0.00017 2.06972 R18 2.07134 0.00010 0.00000 0.00119 0.00119 2.07253 R19 2.06954 -0.00004 0.00000 0.00013 0.00013 2.06967 R20 2.07920 0.00012 0.00000 -0.00052 -0.00052 2.07868 A1 2.08913 0.00046 0.00000 0.01853 0.01779 2.10692 A2 2.00962 0.00039 0.00000 0.01795 0.01718 2.02681 A3 1.97816 0.00008 0.00000 0.00580 0.00490 1.98306 A4 2.19921 -0.00054 0.00000 -0.00235 -0.00270 2.19651 A5 2.04696 0.00020 0.00000 0.00731 0.00725 2.05421 A6 2.02701 0.00033 0.00000 -0.00906 -0.00909 2.01792 A7 2.17749 -0.00052 0.00000 -0.01211 -0.01256 2.16493 A8 2.04570 0.00033 0.00000 0.00106 0.00120 2.04689 A9 2.01342 0.00036 0.00000 0.00594 0.00608 2.01949 A10 2.17741 -0.00050 0.00000 -0.01170 -0.01214 2.16527 A11 2.01345 0.00035 0.00000 0.00545 0.00560 2.01905 A12 2.04579 0.00031 0.00000 0.00177 0.00192 2.04771 A13 2.19883 -0.00049 0.00000 -0.00377 -0.00410 2.19473 A14 2.02726 0.00031 0.00000 -0.00854 -0.00856 2.01870 A15 2.04713 0.00018 0.00000 0.00827 0.00821 2.05534 A16 2.08937 0.00045 0.00000 0.01912 0.01839 2.10775 A17 2.00943 0.00041 0.00000 0.01778 0.01703 2.02646 A18 1.97825 0.00008 0.00000 0.00506 0.00417 1.98241 A19 1.94228 -0.00018 0.00000 -0.00128 -0.00128 1.94100 A20 1.94319 0.00005 0.00000 0.00433 0.00433 1.94752 A21 1.94875 0.00005 0.00000 -0.00085 -0.00085 1.94790 A22 1.86217 0.00005 0.00000 -0.00218 -0.00218 1.86000 A23 1.88028 0.00004 0.00000 -0.00308 -0.00308 1.87719 A24 1.88340 0.00000 0.00000 0.00290 0.00289 1.88630 A25 1.94238 -0.00018 0.00000 -0.00230 -0.00230 1.94008 A26 1.94875 0.00005 0.00000 -0.00043 -0.00044 1.94831 A27 1.94313 0.00005 0.00000 0.00481 0.00480 1.94794 A28 1.88033 0.00004 0.00000 -0.00264 -0.00265 1.87768 A29 1.86210 0.00005 0.00000 -0.00223 -0.00223 1.85987 A30 1.88339 0.00000 0.00000 0.00264 0.00263 1.88602 D1 2.74967 0.00051 0.00000 0.06683 0.06654 2.81621 D2 -0.23391 0.00048 0.00000 0.09978 0.09965 -0.13426 D3 -1.08147 0.00190 0.00000 0.13028 0.13041 -0.95106 D4 2.21813 0.00187 0.00000 0.16322 0.16351 2.38164 D5 -2.76341 0.00079 0.00000 0.11191 0.11192 -2.65149 D6 -0.66152 0.00075 0.00000 0.10666 0.10667 -0.55485 D7 1.44479 0.00082 0.00000 0.11307 0.11309 1.55787 D8 1.05619 -0.00069 0.00000 0.04518 0.04516 1.10136 D9 -3.12511 -0.00073 0.00000 0.03993 0.03992 -3.08520 D10 -1.01880 -0.00066 0.00000 0.04634 0.04633 -0.97247 D11 -0.50876 0.00086 0.00000 -0.06126 -0.06126 -0.57002 D12 2.97197 0.00017 0.00000 -0.04454 -0.04459 2.92739 D13 2.47641 0.00088 0.00000 -0.09257 -0.09246 2.38395 D14 -0.32604 0.00019 0.00000 -0.07586 -0.07579 -0.40183 D15 0.00035 -0.00001 0.00000 0.00337 0.00337 0.00372 D16 -2.80784 -0.00067 0.00000 0.01827 0.01828 -2.78957 D17 2.80838 0.00066 0.00000 -0.01383 -0.01384 2.79454 D18 0.00018 -0.00000 0.00000 0.00107 0.00106 0.00125 D19 0.50887 -0.00086 0.00000 0.06008 0.06009 0.56896 D20 -2.47660 -0.00088 0.00000 0.09078 0.09068 -2.38592 D21 -2.97171 -0.00018 0.00000 0.04550 0.04553 -2.92617 D22 0.32601 -0.00020 0.00000 0.07620 0.07613 0.40213 D23 -2.75037 -0.00052 0.00000 -0.06962 -0.06932 -2.81969 D24 1.08056 -0.00190 0.00000 -0.13231 -0.13245 0.94812 D25 0.23352 -0.00048 0.00000 -0.10198 -0.10185 0.13167 D26 -2.21873 -0.00187 0.00000 -0.16468 -0.16497 -2.38371 D27 2.76211 -0.00079 0.00000 -0.11104 -0.11105 2.65106 D28 -1.44602 -0.00082 0.00000 -0.11178 -0.11178 -1.55780 D29 0.66036 -0.00075 0.00000 -0.10565 -0.10566 0.55470 D30 -1.05738 0.00069 0.00000 -0.04484 -0.04483 -1.10221 D31 1.01767 0.00065 0.00000 -0.04557 -0.04557 0.97210 D32 3.12405 0.00073 0.00000 -0.03945 -0.03944 3.08461 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.240556 0.001800 NO RMS Displacement 0.076241 0.001200 NO Predicted change in Energy=-1.023716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328923 0.065360 0.179353 2 6 0 -0.034104 0.431698 1.494141 3 6 0 1.243605 0.671347 2.011040 4 6 0 2.400996 0.005380 1.583258 5 6 0 2.417260 -0.975244 0.585519 6 6 0 1.574786 -1.020888 -0.527590 7 6 0 1.390104 -2.303228 -1.305039 8 1 0 0.404289 -2.338014 -1.784764 9 1 0 2.133942 -2.399382 -2.109450 10 1 0 1.473783 -3.182844 -0.657859 11 1 0 1.554032 -0.135178 -1.144245 12 1 0 3.030059 -1.856004 0.797038 13 1 0 3.242240 0.028924 2.275066 14 1 0 1.305341 1.144536 2.990286 15 1 0 -0.838405 0.366909 2.232439 16 6 0 -1.658027 -0.564531 -0.166822 17 1 0 -1.570062 -1.218170 -1.043093 18 1 0 -2.045497 -1.169639 0.659749 19 1 0 -2.413413 0.195006 -0.416758 20 1 0 0.056497 0.714060 -0.592712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396349 0.000000 3 C 2.489005 1.398984 0.000000 4 C 3.070343 2.473742 1.402164 0.000000 5 C 2.964684 2.968883 2.474033 1.399061 0.000000 6 C 2.303000 2.964107 3.068873 2.488278 1.396731 7 C 3.281567 4.164564 4.457122 3.833254 2.528399 8 H 3.189288 4.314477 4.916181 4.563103 3.395208 9 H 4.168846 5.069646 5.215411 4.414781 3.061257 10 H 3.808084 4.468752 4.693697 4.005883 2.703634 11 H 2.310335 3.131231 3.271494 2.859437 2.107833 12 H 3.918665 3.886982 3.324563 2.116273 1.093619 13 H 4.140840 3.392123 2.115883 1.089424 2.131553 14 H 3.425900 2.130892 1.089331 2.116097 3.393042 15 H 2.136742 1.093701 2.115766 3.323531 3.887554 16 C 1.510999 2.527528 3.832747 4.456821 4.164453 17 H 2.163850 3.393934 4.562315 4.915699 4.313945 18 H 2.168554 2.702997 4.004174 4.690932 4.467606 19 H 2.171924 3.060828 4.415301 5.216757 5.070448 20 H 1.079557 2.107818 2.861918 3.276241 3.132919 6 7 8 9 10 6 C 0.000000 7 C 1.510937 0.000000 8 H 2.164572 1.096894 0.000000 9 H 2.171447 1.099826 1.760933 0.000000 10 H 2.168232 1.095249 1.768466 1.776722 0.000000 11 H 1.079433 2.180176 2.566059 2.528742 3.087277 12 H 2.137728 2.703366 3.713853 3.089653 2.509825 13 H 3.425988 4.656876 5.489862 5.133126 4.695205 14 H 4.139700 5.508546 5.978391 6.265241 5.662469 15 H 3.920106 4.960810 4.999882 5.944679 5.128429 16 C 3.284737 3.689133 3.164826 4.638913 4.111558 17 H 3.192918 3.163628 2.387925 4.031380 3.643259 18 H 3.812919 4.116888 3.652697 5.162213 4.263146 19 H 4.170900 4.636480 4.028284 5.502226 5.155414 20 H 2.306401 3.374899 3.295012 4.038539 4.147144 11 12 13 14 15 11 H 0.000000 12 H 2.984708 0.000000 13 H 3.816893 2.404692 0.000000 14 H 4.335190 4.097345 2.346851 0.000000 15 H 4.168674 4.686868 4.094840 2.403057 0.000000 16 C 3.384823 4.957326 5.507053 4.655083 2.701077 17 H 3.308030 4.995400 5.976928 5.488030 3.711726 18 H 4.157056 5.123594 5.657382 4.692007 2.508267 19 H 4.047083 5.942333 6.265773 5.132123 3.086818 20 H 1.807763 4.168778 4.340798 3.818743 2.983763 16 17 18 19 20 16 C 0.000000 17 H 1.096737 0.000000 18 H 1.095220 1.768633 0.000000 19 H 1.099987 1.760853 1.776649 0.000000 20 H 2.180773 2.565550 3.087937 2.529986 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): 2.1613003 2.1137846 1.1302513 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 351.4772927319 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= 1.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.001392 0.000821 0.002062 Rot= 1.000000 0.000018 -0.000053 -0.000039 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) = -311.983193874 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.007302289 0.005188208 0.000958362 2 6 -0.000415799 -0.000741407 0.000385420 3 6 0.000767886 -0.000339618 0.001109728 4 6 0.000139267 0.000122108 0.001291002 5 6 -0.000464560 -0.000696968 0.000219741 6 6 0.007329965 -0.003321418 -0.004080349 7 6 -0.000674475 -0.000250358 0.000524042 8 1 -0.000010218 -0.000009907 0.000044164 9 1 0.000015738 0.000209849 -0.000031003 10 1 0.000182927 -0.000048580 -0.000067372 11 1 0.000237351 -0.000295084 0.000013656 12 1 -0.000127721 -0.000120843 -0.000046633 13 1 0.000381759 0.000458896 -0.000376150 14 1 0.000088603 0.000654202 -0.000186399 15 1 -0.000028368 -0.000130579 -0.000050936 16 6 0.000310198 -0.000674849 0.000057724 17 1 -0.000045469 -0.000132954 -0.000026321 18 1 -0.000103972 0.000108136 0.000054539 19 1 0.000234595 0.000100467 -0.000063156 20 1 -0.000515418 -0.000079300 0.000269940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007329965 RMS 0.001687639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007931795 RMS 0.000961534 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= -9.57D-04 DEPred=-1.02D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.6834D+00 1.4985D+00 Trust test= 9.35D-01 RLast= 5.00D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00394 0.00563 0.00732 0.01715 Eigenvalues --- 0.02055 0.02436 0.02524 0.02856 0.03700 Eigenvalues --- 0.04553 0.06798 0.06814 0.06876 0.06976 Eigenvalues --- 0.10782 0.11479 0.12554 0.13713 0.14442 Eigenvalues --- 0.14856 0.15260 0.15709 0.15947 0.16047 Eigenvalues --- 0.16200 0.16359 0.16430 0.20760 0.21633 Eigenvalues --- 0.22166 0.24341 0.27280 0.27574 0.29029 Eigenvalues --- 0.30272 0.32340 0.33673 0.34073 0.34092 Eigenvalues --- 0.34120 0.34273 0.34307 0.34449 0.34610 Eigenvalues --- 0.34972 0.35040 0.35146 0.35176 0.40961 Eigenvalues --- 0.50246 0.56779 0.885561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.39414933D-04 EMin= 7.20119629D-04 Quartic linear search produced a step of 0.05950. Iteration 1 RMS(Cart)= 0.05992737 RMS(Int)= 0.00310314 Iteration 2 RMS(Cart)= 0.00322596 RMS(Int)= 0.00002811 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00002758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002758 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63872 0.00109 -0.00226 -0.00154 -0.00380 2.63492 R2 4.35204 0.00793 0.00000 0.00000 -0.00000 4.35204 R3 2.85537 -0.00010 -0.00013 -0.00063 -0.00076 2.85461 R4 2.04007 -0.00042 -0.00029 -0.00219 -0.00248 2.03759 R5 2.64370 0.00153 0.00147 0.00710 0.00856 2.65226 R6 2.06679 -0.00001 0.00000 -0.00012 -0.00012 2.06668 R7 2.64971 0.00050 -0.00179 -0.00466 -0.00647 2.64323 R8 2.05854 0.00012 0.00000 0.00047 0.00047 2.05901 R9 2.64384 0.00126 0.00148 0.00655 0.00802 2.65186 R10 2.05871 0.00007 0.00001 0.00013 0.00014 2.05886 R11 2.63944 0.00061 -0.00222 -0.00338 -0.00559 2.63385 R12 2.06664 0.00002 -0.00001 -0.00012 -0.00012 2.06652 R13 2.85526 -0.00010 -0.00013 -0.00062 -0.00075 2.85450 R14 2.03983 -0.00025 -0.00031 -0.00144 -0.00174 2.03809 R15 2.07283 -0.00001 0.00009 0.00090 0.00099 2.07382 R16 2.07837 0.00002 -0.00005 -0.00039 -0.00044 2.07793 R17 2.06972 0.00001 0.00001 0.00008 0.00009 2.06981 R18 2.07253 0.00010 0.00007 0.00124 0.00131 2.07384 R19 2.06967 0.00002 0.00001 0.00010 0.00011 2.06977 R20 2.07868 -0.00008 -0.00003 -0.00065 -0.00069 2.07799 A1 2.10692 0.00017 0.00106 0.00194 0.00292 2.10984 A2 2.02681 0.00006 0.00102 0.00361 0.00456 2.03137 A3 1.98306 -0.00012 0.00029 -0.00006 0.00014 1.98320 A4 2.19651 0.00076 -0.00016 0.00047 0.00026 2.19677 A5 2.05421 -0.00035 0.00043 0.00046 0.00089 2.05511 A6 2.01792 -0.00038 -0.00054 -0.00124 -0.00177 2.01615 A7 2.16493 0.00023 -0.00075 -0.00453 -0.00537 2.15956 A8 2.04689 0.00000 0.00007 0.00337 0.00346 2.05035 A9 2.01949 -0.00020 0.00036 0.00413 0.00452 2.02401 A10 2.16527 0.00011 -0.00072 -0.00481 -0.00562 2.15965 A11 2.01905 -0.00005 0.00033 0.00415 0.00451 2.02356 A12 2.04771 -0.00006 0.00011 0.00299 0.00313 2.05084 A13 2.19473 0.00075 -0.00024 0.00144 0.00115 2.19588 A14 2.01870 -0.00031 -0.00051 -0.00126 -0.00176 2.01694 A15 2.05534 -0.00041 0.00049 -0.00012 0.00038 2.05572 A16 2.10775 0.00007 0.00109 0.00111 0.00214 2.10989 A17 2.02646 -0.00000 0.00101 0.00292 0.00386 2.03032 A18 1.98241 0.00004 0.00025 0.00078 0.00095 1.98336 A19 1.94100 0.00003 -0.00008 0.00044 0.00037 1.94137 A20 1.94752 -0.00032 0.00026 -0.00009 0.00017 1.94768 A21 1.94790 0.00015 -0.00005 0.00037 0.00032 1.94822 A22 1.86000 0.00007 -0.00013 -0.00271 -0.00284 1.85715 A23 1.87719 0.00003 -0.00018 -0.00088 -0.00107 1.87613 A24 1.88630 0.00004 0.00017 0.00277 0.00295 1.88924 A25 1.94008 0.00017 -0.00014 0.00154 0.00140 1.94148 A26 1.94831 0.00010 -0.00003 0.00012 0.00010 1.94840 A27 1.94794 -0.00038 0.00029 -0.00048 -0.00020 1.94774 A28 1.87768 -0.00002 -0.00016 -0.00127 -0.00143 1.87626 A29 1.85987 0.00006 -0.00013 -0.00276 -0.00289 1.85698 A30 1.88602 0.00009 0.00016 0.00273 0.00288 1.88890 D1 2.81621 -0.00037 0.00396 0.00723 0.01116 2.82737 D2 -0.13426 -0.00056 0.00593 0.00940 0.01531 -0.11895 D3 -0.95106 -0.00023 0.00776 0.01644 0.02421 -0.92685 D4 2.38164 -0.00041 0.00973 0.01860 0.02837 2.41001 D5 -2.65149 0.00014 0.00666 0.11708 0.12373 -2.52775 D6 -0.55485 0.00029 0.00635 0.11660 0.12295 -0.43191 D7 1.55787 0.00021 0.00673 0.11985 0.12658 1.68445 D8 1.10136 -0.00006 0.00269 0.10689 0.10958 1.21093 D9 -3.08520 0.00009 0.00238 0.10641 0.10879 -2.97641 D10 -0.97247 0.00000 0.00276 0.10966 0.11242 -0.86005 D11 -0.57002 -0.00074 -0.00365 -0.01625 -0.01989 -0.58991 D12 2.92739 -0.00078 -0.00265 -0.02699 -0.02964 2.89774 D13 2.38395 -0.00056 -0.00550 -0.01822 -0.02371 2.36024 D14 -0.40183 -0.00059 -0.00451 -0.02896 -0.03346 -0.43529 D15 0.00372 -0.00012 0.00020 -0.00458 -0.00438 -0.00066 D16 -2.78957 -0.00012 0.00109 -0.01298 -0.01189 -2.80146 D17 2.79454 -0.00005 -0.00082 0.00590 0.00508 2.79962 D18 0.00125 -0.00004 0.00006 -0.00249 -0.00243 -0.00118 D19 0.56896 0.00064 0.00358 0.01869 0.02226 0.59122 D20 -2.38592 0.00051 0.00540 0.01830 0.02369 -2.36224 D21 -2.92617 0.00064 0.00271 0.02739 0.03010 -2.89608 D22 0.40213 0.00051 0.00453 0.02700 0.03152 0.43365 D23 -2.81969 0.00037 -0.00412 -0.00641 -0.01051 -2.83019 D24 0.94812 0.00017 -0.00788 -0.01478 -0.02268 0.92544 D25 0.13167 0.00052 -0.00606 -0.00611 -0.01216 0.11952 D26 -2.38371 0.00031 -0.00982 -0.01448 -0.02433 -2.40803 D27 2.65106 -0.00012 -0.00661 -0.11227 -0.11888 2.53218 D28 -1.55780 -0.00021 -0.00665 -0.11546 -0.12212 -1.67992 D29 0.55470 -0.00028 -0.00629 -0.11171 -0.11799 0.43671 D30 -1.10221 0.00007 -0.00267 -0.10339 -0.10606 -1.20828 D31 0.97210 -0.00003 -0.00271 -0.10658 -0.10929 0.86281 D32 3.08461 -0.00010 -0.00235 -0.10282 -0.10517 2.97944 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.234072 0.001800 NO RMS Displacement 0.059925 0.001200 NO Predicted change in Energy=-1.574277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326648 0.069768 0.182015 2 6 0 -0.033606 0.417135 1.500212 3 6 0 1.246143 0.666230 2.019875 4 6 0 2.401268 0.004783 1.590173 5 6 0 2.408878 -0.981880 0.592322 6 6 0 1.575897 -1.018769 -0.524540 7 6 0 1.386137 -2.295895 -1.308546 8 1 0 0.362231 -2.376502 -1.695130 9 1 0 2.052221 -2.337016 -2.182471 10 1 0 1.575541 -3.180505 -0.691080 11 1 0 1.553998 -0.129591 -1.134515 12 1 0 3.005552 -1.871387 0.812818 13 1 0 3.250801 0.037893 2.271501 14 1 0 1.307659 1.149317 2.994568 15 1 0 -0.833122 0.325333 2.240749 16 6 0 -1.652149 -0.559099 -0.177810 17 1 0 -1.537438 -1.294280 -0.984473 18 1 0 -2.099365 -1.076143 0.677933 19 1 0 -2.370462 0.190279 -0.540624 20 1 0 0.064968 0.720428 -0.583421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394339 0.000000 3 C 2.491419 1.403516 0.000000 4 C 3.070612 2.471182 1.398739 0.000000 5 C 2.959293 2.957573 2.471058 1.403306 0.000000 6 C 2.303000 2.958368 3.069528 2.490162 1.393771 7 C 3.278988 4.155156 4.457821 3.837470 2.527040 8 H 3.159504 4.262782 4.882702 4.541080 3.371375 9 H 4.128246 5.049572 5.227710 4.454065 3.108548 10 H 3.865862 4.509338 4.717536 4.003998 2.678716 11 H 2.304305 3.124289 3.267764 2.856544 2.106936 12 H 3.907628 3.866048 3.315420 2.118833 1.093554 13 H 4.143079 3.395002 2.115839 1.089499 2.137384 14 H 3.427367 2.137331 1.089580 2.116192 3.394919 15 H 2.135466 1.093640 2.118570 3.314707 3.864800 16 C 1.510597 2.527543 3.838144 4.458018 4.154971 17 H 2.165025 3.371069 4.540708 4.881575 4.261136 18 H 2.168311 2.678316 4.003635 4.717656 4.510040 19 H 2.171153 3.110847 4.456738 5.229160 5.049714 20 H 1.078245 2.107897 2.859241 3.270314 3.126362 6 7 8 9 10 6 C 0.000000 7 C 1.510538 0.000000 8 H 2.164880 1.097419 0.000000 9 H 2.171035 1.099592 1.759297 0.000000 10 H 2.168141 1.095296 1.768236 1.778466 0.000000 11 H 1.078511 2.179755 2.604458 2.493825 3.083046 12 H 2.135275 2.702387 3.678599 3.177641 2.453656 13 H 3.426321 4.662646 5.468756 5.187932 4.684171 14 H 4.142061 5.512933 5.942938 6.285748 5.692374 15 H 3.905996 4.938971 4.921374 5.914235 5.166060 16 C 3.278994 3.677799 3.108527 4.571872 4.189654 17 H 3.159161 3.107337 2.298909 3.925321 3.651652 18 H 3.867400 4.193163 3.658117 5.196862 4.450559 19 H 4.127445 4.569770 3.922864 5.351916 5.191894 20 H 2.304600 3.371868 3.303822 3.981721 4.184579 11 12 13 14 15 11 H 0.000000 12 H 2.988807 0.000000 13 H 3.808954 2.415212 0.000000 14 H 4.329621 4.094817 2.352422 0.000000 15 H 4.159050 4.647578 4.094141 2.414568 0.000000 16 C 3.373298 4.939395 5.513115 4.662954 2.702305 17 H 3.306960 4.919559 5.941656 5.467953 3.677127 18 H 4.186643 5.168248 5.692522 4.682657 2.451509 19 H 3.982010 5.914710 6.287277 5.190945 3.180831 20 H 1.800957 4.161012 4.331969 3.811854 2.989749 16 17 18 19 20 16 C 0.000000 17 H 1.097430 0.000000 18 H 1.095277 1.768315 0.000000 19 H 1.099624 1.759218 1.778257 0.000000 20 H 2.179496 2.605302 3.082696 2.492831 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): 2.1731690 2.1081630 1.1322578 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 351.6672064163 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= 1.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.002090 0.002089 0.003375 Rot= 0.999999 -0.001169 0.000693 0.000492 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) = -311.983344111 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.009831063 0.005969697 0.003733958 2 6 -0.000226363 -0.000344242 0.000035874 3 6 -0.000228876 -0.000126092 0.000244404 4 6 0.000131202 -0.000180511 0.000367080 5 6 0.000130444 -0.000254190 0.000190219 6 6 0.009990004 -0.005301206 -0.004226512 7 6 -0.000375547 -0.000005932 0.000184808 8 1 -0.000056492 -0.000075501 0.000055466 9 1 0.000057770 0.000045591 0.000113202 10 1 0.000032951 -0.000032882 -0.000014848 11 1 0.000025417 0.000099956 -0.000001716 12 1 -0.000019872 -0.000077844 -0.000143675 13 1 0.000150776 0.000079001 -0.000232577 14 1 -0.000059381 0.000243731 -0.000214423 15 1 -0.000132537 0.000076463 -0.000159787 16 6 0.000164960 -0.000246013 -0.000021709 17 1 0.000021122 -0.000101318 0.000064237 18 1 -0.000019672 -0.000020047 0.000025393 19 1 0.000095175 0.000038191 0.000105824 20 1 0.000149984 0.000213149 -0.000105220 ------------------------------------------------------------------- Cartesian Forces: Max 0.009990004 RMS 0.002210916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011215251 RMS 0.001265716 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 2 3 DE= -1.50D-04 DEPred=-1.57D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 2.6834D+00 1.2363D+00 Trust test= 9.54D-01 RLast= 4.12D-01 DXMaxT set to 1.60D+00 ITU= 1 1 0 Eigenvalues --- 0.00097 0.00391 0.00564 0.00762 0.01714 Eigenvalues --- 0.02046 0.02352 0.02450 0.02563 0.03655 Eigenvalues --- 0.04543 0.06763 0.06806 0.06907 0.06987 Eigenvalues --- 0.10169 0.11514 0.12575 0.13731 0.14478 Eigenvalues --- 0.14852 0.15279 0.15710 0.15949 0.16047 Eigenvalues --- 0.16189 0.16308 0.16394 0.20788 0.21612 Eigenvalues --- 0.22173 0.24323 0.27287 0.27509 0.29023 Eigenvalues --- 0.30247 0.32313 0.33753 0.34075 0.34105 Eigenvalues --- 0.34127 0.34280 0.34320 0.34444 0.34622 Eigenvalues --- 0.34973 0.35042 0.35152 0.35186 0.41653 Eigenvalues --- 0.50221 0.56057 0.885901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.20838829D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14888 -0.14888 Iteration 1 RMS(Cart)= 0.01049983 RMS(Int)= 0.00007216 Iteration 2 RMS(Cart)= 0.00008270 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000390 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 2.63492 -0.00045 -0.00057 0.00051 -0.00005 2.63487 R2 4.35204 0.01122 -0.00000 0.00000 0.00000 4.35204 R3 2.85461 -0.00013 -0.00011 -0.00055 -0.00066 2.85395 R4 2.03759 0.00026 -0.00037 0.00114 0.00077 2.03836 R5 2.65226 0.00033 0.00128 -0.00039 0.00088 2.65314 R6 2.06668 -0.00002 -0.00002 0.00005 0.00003 2.06671 R7 2.64323 0.00093 -0.00096 0.00169 0.00072 2.64396 R8 2.05901 -0.00009 0.00007 -0.00028 -0.00021 2.05879 R9 2.65186 0.00050 0.00119 -0.00018 0.00101 2.65288 R10 2.05886 -0.00003 0.00002 -0.00008 -0.00006 2.05880 R11 2.63385 0.00012 -0.00083 0.00193 0.00109 2.63494 R12 2.06652 0.00002 -0.00002 0.00009 0.00007 2.06659 R13 2.85450 -0.00007 -0.00011 -0.00038 -0.00049 2.85401 R14 2.03809 0.00008 -0.00026 0.00045 0.00019 2.03828 R15 2.07382 0.00004 0.00015 0.00012 0.00027 2.07409 R16 2.07793 -0.00006 -0.00007 -0.00012 -0.00019 2.07774 R17 2.06981 0.00002 0.00001 0.00010 0.00012 2.06993 R18 2.07384 0.00002 0.00020 0.00007 0.00026 2.07410 R19 2.06977 0.00004 0.00002 0.00020 0.00022 2.06999 R20 2.07799 -0.00007 -0.00010 -0.00015 -0.00025 2.07774 A1 2.10984 -0.00012 0.00044 -0.00159 -0.00117 2.10868 A2 2.03137 -0.00007 0.00068 0.00036 0.00103 2.03240 A3 1.98320 0.00027 0.00002 0.00313 0.00314 1.98634 A4 2.19677 0.00022 0.00004 -0.00015 -0.00012 2.19665 A5 2.05511 -0.00024 0.00013 -0.00102 -0.00089 2.05422 A6 2.01615 0.00005 -0.00026 0.00177 0.00151 2.01766 A7 2.15956 0.00092 -0.00080 0.00087 0.00006 2.15962 A8 2.05035 -0.00052 0.00052 -0.00035 0.00015 2.05051 A9 2.02401 -0.00036 0.00067 0.00121 0.00188 2.02588 A10 2.15965 0.00087 -0.00084 0.00058 -0.00027 2.15939 A11 2.02356 -0.00032 0.00067 0.00136 0.00202 2.02559 A12 2.05084 -0.00050 0.00047 0.00016 0.00062 2.05146 A13 2.19588 0.00032 0.00017 -0.00123 -0.00106 2.19483 A14 2.01694 -0.00003 -0.00026 0.00182 0.00156 2.01850 A15 2.05572 -0.00027 0.00006 -0.00029 -0.00024 2.05548 A16 2.10989 -0.00006 0.00032 -0.00096 -0.00065 2.10924 A17 2.03032 -0.00005 0.00058 0.00023 0.00080 2.03112 A18 1.98336 0.00021 0.00014 0.00299 0.00312 1.98648 A19 1.94137 0.00008 0.00005 0.00127 0.00133 1.94269 A20 1.94768 -0.00014 0.00002 -0.00023 -0.00020 1.94748 A21 1.94822 0.00002 0.00005 -0.00090 -0.00085 1.94737 A22 1.85715 0.00009 -0.00042 0.00114 0.00072 1.85787 A23 1.87613 -0.00005 -0.00016 -0.00049 -0.00065 1.87548 A24 1.88924 -0.00001 0.00044 -0.00077 -0.00033 1.88891 A25 1.94148 0.00004 0.00021 0.00061 0.00082 1.94230 A26 1.94840 0.00000 0.00001 -0.00076 -0.00074 1.94766 A27 1.94774 -0.00014 -0.00003 -0.00001 -0.00004 1.94770 A28 1.87626 -0.00004 -0.00021 -0.00069 -0.00090 1.87536 A29 1.85698 0.00012 -0.00043 0.00130 0.00087 1.85785 A30 1.88890 0.00003 0.00043 -0.00042 0.00001 1.88891 D1 2.82737 -0.00025 0.00166 -0.01100 -0.00935 2.81803 D2 -0.11895 -0.00039 0.00228 -0.01502 -0.01274 -0.13169 D3 -0.92685 -0.00003 0.00360 -0.00663 -0.00302 -0.92987 D4 2.41001 -0.00017 0.00422 -0.01064 -0.00642 2.40359 D5 -2.52775 0.00011 0.01842 0.00588 0.02430 -2.50345 D6 -0.43191 0.00008 0.01830 0.00491 0.02322 -0.40869 D7 1.68445 0.00002 0.01884 0.00384 0.02268 1.70713 D8 1.21093 -0.00000 0.01631 0.00246 0.01877 1.22970 D9 -2.97641 -0.00003 0.01620 0.00149 0.01768 -2.95872 D10 -0.86005 -0.00009 0.01674 0.00041 0.01715 -0.84290 D11 -0.58991 -0.00024 -0.00296 0.00105 -0.00192 -0.59183 D12 2.89774 -0.00031 -0.00441 -0.00505 -0.00946 2.88828 D13 2.36024 -0.00013 -0.00353 0.00471 0.00118 2.36142 D14 -0.43529 -0.00020 -0.00498 -0.00138 -0.00636 -0.44165 D15 -0.00066 0.00007 -0.00065 0.00392 0.00327 0.00260 D16 -2.80146 0.00002 -0.00177 -0.00320 -0.00498 -2.80643 D17 2.79962 0.00011 0.00076 0.00965 0.01041 2.81002 D18 -0.00118 0.00006 -0.00036 0.00253 0.00217 0.00099 D19 0.59122 0.00028 0.00331 -0.00320 0.00012 0.59134 D20 -2.36224 0.00020 0.00353 -0.00510 -0.00158 -2.36381 D21 -2.89608 0.00036 0.00448 0.00424 0.00872 -2.88736 D22 0.43365 0.00029 0.00469 0.00233 0.00702 0.44068 D23 -2.83019 0.00030 -0.00156 0.00746 0.00590 -2.82430 D24 0.92544 0.00006 -0.00338 0.00252 -0.00086 0.92459 D25 0.11952 0.00040 -0.00181 0.00960 0.00779 0.12731 D26 -2.40803 0.00016 -0.00362 0.00466 0.00104 -2.40699 D27 2.53218 -0.00011 -0.01770 -0.00095 -0.01865 2.51353 D28 -1.67992 -0.00003 -0.01818 0.00120 -0.01699 -1.69691 D29 0.43671 -0.00013 -0.01757 -0.00058 -0.01815 0.41856 D30 -1.20828 0.00004 -0.01579 0.00302 -0.01276 -1.22104 D31 0.86281 0.00012 -0.01627 0.00517 -0.01110 0.85171 D32 2.97944 0.00002 -0.01566 0.00339 -0.01227 2.96717 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.037393 0.001800 NO RMS Displacement 0.010514 0.001200 NO Predicted change in Energy=-1.606933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325128 0.072821 0.180686 2 6 0 -0.033801 0.417584 1.499917 3 6 0 1.245930 0.663985 2.022165 4 6 0 2.400765 -0.000209 1.594680 5 6 0 2.408373 -0.984667 0.593902 6 6 0 1.578081 -1.014539 -0.525891 7 6 0 1.380164 -2.290382 -1.309471 8 1 0 0.351761 -2.373010 -1.683900 9 1 0 2.036440 -2.329692 -2.190745 10 1 0 1.578250 -3.175283 -0.695045 11 1 0 1.560265 -0.123255 -1.133097 12 1 0 3.002160 -1.876769 0.811891 13 1 0 3.251760 0.034031 2.274077 14 1 0 1.306893 1.153516 2.993546 15 1 0 -0.836224 0.328536 2.237665 16 6 0 -1.646384 -0.564277 -0.178801 17 1 0 -1.524717 -1.314068 -0.971056 18 1 0 -2.099068 -1.067132 0.682650 19 1 0 -2.363007 0.177539 -0.559645 20 1 0 0.065991 0.725367 -0.583971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394311 0.000000 3 C 2.491735 1.403983 0.000000 4 C 3.071679 2.471972 1.399122 0.000000 5 C 2.959909 2.958274 2.471693 1.403842 0.000000 6 C 2.303000 2.958553 3.069260 2.490481 1.394350 7 C 3.273120 4.150306 4.454896 3.836745 2.526843 8 H 3.149119 4.251207 4.874197 4.536264 3.368313 9 H 4.119800 5.045236 5.228347 4.459671 3.114752 10 H 3.865221 4.508355 4.715257 4.000058 2.673815 11 H 2.306335 3.125111 3.267144 2.856983 2.108043 12 H 3.907706 3.867104 3.317309 2.120356 1.093594 13 H 4.144625 3.397256 2.117464 1.089469 2.138232 14 H 3.426890 2.137752 1.089467 2.117655 3.397554 15 H 2.134893 1.093656 2.119983 3.316564 3.867023 16 C 1.510246 2.526375 3.836451 4.454529 4.149078 17 H 2.165406 3.365584 4.533051 4.870179 4.245798 18 H 2.167562 2.671635 3.997509 4.713664 4.509069 19 H 2.170715 3.118432 4.463944 5.231275 5.044547 20 H 1.078652 2.108856 2.861462 3.274775 3.130232 6 7 8 9 10 6 C 0.000000 7 C 1.510280 0.000000 8 H 2.165708 1.097560 0.000000 9 H 2.170589 1.099494 1.759805 0.000000 10 H 2.167355 1.095358 1.767980 1.778224 0.000000 11 H 1.078612 2.181738 2.612521 2.492734 3.083357 12 H 2.135673 2.702244 3.674213 3.186467 2.446326 13 H 3.426444 4.663430 5.465292 5.196039 4.681454 14 H 4.142516 5.511965 5.935247 6.288230 5.693666 15 H 3.907679 4.934903 4.907985 5.910091 5.167902 16 C 3.274200 3.663037 3.086976 4.552779 4.181163 17 H 3.148849 3.083188 2.269510 3.898843 3.628872 18 H 3.871016 4.191651 3.648621 5.191617 4.457019 19 H 4.117568 4.545789 3.890914 5.319946 5.176220 20 H 2.305876 3.368700 3.300219 3.974642 4.185013 11 12 13 14 15 11 H 0.000000 12 H 2.989456 0.000000 13 H 3.807194 2.418976 0.000000 14 H 4.327069 4.100753 2.356563 0.000000 15 H 4.160446 4.650740 4.098740 2.417623 0.000000 16 C 3.374579 4.930828 5.510571 4.662236 2.700515 17 H 3.310802 4.897770 5.929839 5.461232 3.669885 18 H 4.192680 5.166695 5.690040 4.676761 2.441462 19 H 3.976353 5.906463 6.290960 5.200564 3.190424 20 H 1.804039 4.164208 4.335378 3.810745 2.988828 16 17 18 19 20 16 C 0.000000 17 H 1.097569 0.000000 18 H 1.095392 1.767936 0.000000 19 H 1.099492 1.759795 1.778248 0.000000 20 H 2.181644 2.615240 3.082995 2.490127 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): 2.1797853 2.1066654 1.1340966 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 351.7446986868 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= 1.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000854 0.000740 0.000881 Rot= 1.000000 -0.000445 0.000186 0.000119 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) = -311.983358406 A.U. after 9 cycles NFock= 9 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 -0.009533472 0.005485433 0.003694840 2 6 0.000129919 -0.000036693 0.000054853 3 6 -0.000170398 0.000049875 -0.000179687 4 6 -0.000036285 0.000027859 -0.000202856 5 6 -0.000098044 0.000101762 0.000061810 6 6 0.009787371 -0.005466280 -0.003389415 7 6 -0.000017413 -0.000016138 0.000012868 8 1 0.000051981 0.000018412 0.000028420 9 1 -0.000010454 -0.000008785 -0.000005986 10 1 -0.000001067 -0.000003574 -0.000009166 11 1 0.000013012 0.000020891 0.000023142 12 1 -0.000066759 -0.000033911 -0.000061362 13 1 -0.000014711 -0.000050600 -0.000014838 14 1 0.000002084 -0.000061888 0.000013009 15 1 0.000004642 -0.000031491 -0.000046524 16 6 -0.000110981 0.000064712 -0.000031932 17 1 0.000003910 0.000034833 0.000047097 18 1 0.000032306 -0.000005641 -0.000011393 19 1 -0.000013779 -0.000021842 -0.000010503 20 1 0.000048138 -0.000066934 0.000027623 ------------------------------------------------------------------- Cartesian Forces: Max 0.009787371 RMS 0.002129155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011316276 RMS 0.001268189 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 2 3 4 DE= -1.43D-05 DEPred=-1.61D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 2.6834D+00 2.0923D-01 Trust test= 8.90D-01 RLast= 6.97D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00088 0.00391 0.00566 0.00791 0.01718 Eigenvalues --- 0.02052 0.02413 0.02532 0.02685 0.03653 Eigenvalues --- 0.04535 0.06790 0.06812 0.06894 0.06974 Eigenvalues --- 0.09944 0.11496 0.12588 0.13701 0.14392 Eigenvalues --- 0.14851 0.15308 0.15726 0.15968 0.16051 Eigenvalues --- 0.16219 0.16355 0.16396 0.20785 0.21644 Eigenvalues --- 0.22162 0.24366 0.27314 0.27631 0.29036 Eigenvalues --- 0.30372 0.32347 0.33757 0.34077 0.34118 Eigenvalues --- 0.34159 0.34282 0.34345 0.34444 0.34622 Eigenvalues --- 0.34985 0.35045 0.35150 0.35205 0.41197 Eigenvalues --- 0.50310 0.57472 0.888021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.40592226D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77108 0.29617 -0.06725 Iteration 1 RMS(Cart)= 0.00276820 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63487 -0.00022 -0.00024 -0.00078 -0.00102 2.63385 R2 4.35204 0.01132 -0.00000 0.00000 0.00000 4.35204 R3 2.85395 0.00005 0.00010 -0.00003 0.00007 2.85402 R4 2.03836 -0.00004 -0.00034 0.00013 -0.00022 2.03814 R5 2.65314 -0.00003 0.00037 -0.00023 0.00014 2.65329 R6 2.06671 -0.00003 -0.00001 -0.00011 -0.00012 2.06659 R7 2.64396 0.00027 -0.00060 0.00017 -0.00044 2.64352 R8 2.05879 -0.00002 0.00008 -0.00012 -0.00004 2.05875 R9 2.65288 -0.00006 0.00031 -0.00008 0.00023 2.65311 R10 2.05880 -0.00002 0.00002 -0.00006 -0.00004 2.05876 R11 2.63494 -0.00038 -0.00063 -0.00053 -0.00116 2.63378 R12 2.06659 -0.00002 -0.00003 -0.00003 -0.00005 2.06654 R13 2.85401 -0.00001 0.00006 -0.00005 0.00001 2.85402 R14 2.03828 0.00000 -0.00016 0.00005 -0.00011 2.03817 R15 2.07409 -0.00006 0.00001 -0.00011 -0.00010 2.07399 R16 2.07774 -0.00000 0.00001 -0.00006 -0.00005 2.07770 R17 2.06993 -0.00000 -0.00002 0.00001 -0.00001 2.06992 R18 2.07410 -0.00006 0.00003 -0.00011 -0.00008 2.07402 R19 2.06999 -0.00002 -0.00004 0.00001 -0.00003 2.06996 R20 2.07774 -0.00000 0.00001 -0.00009 -0.00008 2.07766 A1 2.10868 -0.00006 0.00046 -0.00022 0.00024 2.10891 A2 2.03240 0.00002 0.00007 -0.00006 0.00001 2.03241 A3 1.98634 0.00002 -0.00071 0.00086 0.00015 1.98649 A4 2.19665 0.00049 0.00004 -0.00056 -0.00052 2.19613 A5 2.05422 -0.00028 0.00026 -0.00014 0.00013 2.05435 A6 2.01766 -0.00019 -0.00046 0.00090 0.00043 2.01810 A7 2.15962 0.00099 -0.00037 -0.00004 -0.00042 2.15920 A8 2.05051 -0.00048 0.00020 -0.00011 0.00009 2.05059 A9 2.02588 -0.00050 -0.00013 0.00004 -0.00009 2.02580 A10 2.15939 0.00094 -0.00032 -0.00003 -0.00035 2.15904 A11 2.02559 -0.00045 -0.00016 0.00031 0.00016 2.02574 A12 2.05146 -0.00047 0.00007 -0.00037 -0.00030 2.05116 A13 2.19483 0.00040 0.00032 -0.00039 -0.00008 2.19475 A14 2.01850 -0.00011 -0.00047 0.00080 0.00032 2.01882 A15 2.05548 -0.00027 0.00008 -0.00049 -0.00041 2.05507 A16 2.10924 -0.00001 0.00029 -0.00028 0.00001 2.10925 A17 2.03112 -0.00002 0.00008 0.00007 0.00014 2.03126 A18 1.98648 0.00004 -0.00065 0.00090 0.00025 1.98673 A19 1.94269 -0.00003 -0.00028 0.00015 -0.00013 1.94256 A20 1.94748 0.00002 0.00006 0.00014 0.00020 1.94768 A21 1.94737 0.00002 0.00022 -0.00024 -0.00002 1.94734 A22 1.85787 -0.00000 -0.00036 0.00028 -0.00007 1.85780 A23 1.87548 0.00000 0.00008 -0.00017 -0.00010 1.87538 A24 1.88891 -0.00001 0.00027 -0.00015 0.00012 1.88904 A25 1.94230 -0.00002 -0.00009 0.00004 -0.00005 1.94225 A26 1.94766 -0.00003 0.00018 -0.00038 -0.00021 1.94745 A27 1.94770 0.00005 -0.00000 0.00028 0.00028 1.94798 A28 1.87536 0.00000 0.00011 -0.00036 -0.00025 1.87511 A29 1.85785 -0.00001 -0.00039 0.00039 -0.00001 1.85784 A30 1.88891 0.00001 0.00019 0.00004 0.00023 1.88914 D1 2.81803 0.00013 0.00289 0.00118 0.00407 2.82210 D2 -0.13169 0.00002 0.00395 -0.00019 0.00376 -0.12794 D3 -0.92987 0.00012 0.00232 0.00250 0.00482 -0.92505 D4 2.40359 0.00001 0.00338 0.00113 0.00451 2.40810 D5 -2.50345 0.00001 0.00276 0.00098 0.00373 -2.49972 D6 -0.40869 -0.00003 0.00295 0.00029 0.00324 -0.40545 D7 1.70713 -0.00000 0.00332 0.00027 0.00359 1.71072 D8 1.22970 0.00002 0.00307 -0.00002 0.00305 1.23275 D9 -2.95872 -0.00002 0.00327 -0.00071 0.00256 -2.95617 D10 -0.84290 0.00001 0.00363 -0.00073 0.00291 -0.84000 D11 -0.59183 -0.00011 -0.00090 -0.00153 -0.00242 -0.59425 D12 2.88828 -0.00005 0.00017 -0.00114 -0.00097 2.88731 D13 2.36142 -0.00002 -0.00187 -0.00028 -0.00214 2.35928 D14 -0.44165 0.00004 -0.00079 0.00011 -0.00069 -0.44234 D15 0.00260 0.00004 -0.00104 0.00018 -0.00086 0.00174 D16 -2.80643 0.00010 0.00034 0.00052 0.00086 -2.80557 D17 2.81002 -0.00002 -0.00204 -0.00023 -0.00227 2.80776 D18 0.00099 0.00004 -0.00066 0.00012 -0.00054 0.00045 D19 0.59134 0.00019 0.00147 0.00066 0.00213 0.59347 D20 -2.36381 0.00010 0.00195 0.00127 0.00322 -2.36059 D21 -2.88736 0.00015 0.00003 0.00043 0.00046 -2.88690 D22 0.44068 0.00005 0.00051 0.00104 0.00155 0.44223 D23 -2.82430 -0.00005 -0.00206 0.00152 -0.00053 -2.82483 D24 0.92459 -0.00006 -0.00133 0.00001 -0.00132 0.92327 D25 0.12731 0.00006 -0.00260 0.00103 -0.00157 0.12574 D26 -2.40699 0.00005 -0.00187 -0.00048 -0.00236 -2.40935 D27 2.51353 -0.00000 -0.00373 -0.00039 -0.00412 2.50942 D28 -1.69691 -0.00001 -0.00432 0.00016 -0.00417 -1.70107 D29 0.41856 0.00001 -0.00378 -0.00011 -0.00389 0.41467 D30 -1.22104 -0.00000 -0.00421 0.00083 -0.00338 -1.22442 D31 0.85171 -0.00001 -0.00481 0.00138 -0.00343 0.84827 D32 2.96717 0.00000 -0.00426 0.00111 -0.00315 2.96401 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010737 0.001800 NO RMS Displacement 0.002768 0.001200 NO Predicted change in Energy=-1.120104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325012 0.072519 0.181345 2 6 0 -0.033943 0.415237 1.500595 3 6 0 1.245793 0.663906 2.021962 4 6 0 2.400941 0.001353 1.593533 5 6 0 2.408309 -0.983993 0.593457 6 6 0 1.578190 -1.014561 -0.525683 7 6 0 1.380472 -2.290794 -1.308688 8 1 0 0.350925 -2.375721 -1.679282 9 1 0 2.033481 -2.328598 -2.192422 10 1 0 1.582711 -3.175271 -0.695015 11 1 0 1.559350 -0.123389 -1.132917 12 1 0 3.001056 -1.876563 0.812216 13 1 0 3.252350 0.036069 2.272351 14 1 0 1.306669 1.152477 2.993808 15 1 0 -0.835634 0.322854 2.238630 16 6 0 -1.646786 -0.562650 -0.179799 17 1 0 -1.524840 -1.314210 -0.970270 18 1 0 -2.101955 -1.063241 0.681642 19 1 0 -2.361308 0.179625 -0.563574 20 1 0 0.067732 0.725049 -0.582330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393771 0.000000 3 C 2.490991 1.404059 0.000000 4 C 3.070856 2.471558 1.398891 0.000000 5 C 2.959240 2.957252 2.471364 1.403963 0.000000 6 C 2.303000 2.957888 3.068914 2.489995 1.393738 7 C 3.273243 4.149126 4.454393 3.836428 2.526328 8 H 3.148444 4.248434 4.872301 4.534794 3.366761 9 H 4.118570 5.043932 5.228438 4.460622 3.116020 10 H 3.867241 4.508439 4.715374 3.999736 2.672728 11 H 2.305750 3.124754 3.266712 2.856110 2.107543 12 H 3.906360 3.864898 3.316386 2.120652 1.093566 13 H 4.143809 3.396925 2.117344 1.089448 2.138134 14 H 3.426170 2.137860 1.089446 2.117378 3.397028 15 H 2.134438 1.093590 2.120282 3.315860 3.864921 16 C 1.510282 2.526114 3.836561 4.454986 4.149609 17 H 2.165369 3.364363 4.532416 4.869861 4.245462 18 H 2.167435 2.670815 3.998363 4.716034 4.511822 19 H 2.170916 3.119765 4.464380 5.231051 5.044003 20 H 1.078537 2.108292 2.859003 3.271388 3.127555 6 7 8 9 10 6 C 0.000000 7 C 1.510285 0.000000 8 H 2.165577 1.097506 0.000000 9 H 2.170714 1.099470 1.759695 0.000000 10 H 2.167340 1.095352 1.767868 1.778278 0.000000 11 H 1.078552 2.181865 2.613772 2.492047 3.083227 12 H 2.134847 2.701132 3.671500 3.188791 2.443377 13 H 3.425731 4.662838 5.463552 5.197258 4.680348 14 H 4.142052 5.511173 5.932908 6.288332 5.693243 15 H 3.905977 4.932114 4.903087 5.907304 5.166386 16 C 3.274803 3.664037 3.086507 4.551219 4.185797 17 H 3.149007 3.083680 2.268920 3.896701 3.632655 18 H 3.873432 4.194711 3.648724 5.192610 4.464597 19 H 4.116692 4.545226 3.889833 5.315872 5.179564 20 H 2.304546 3.368411 3.301254 3.972572 4.185733 11 12 13 14 15 11 H 0.000000 12 H 2.989261 0.000000 13 H 3.806248 2.419360 0.000000 14 H 4.326839 4.099436 2.356383 0.000000 15 H 4.159617 4.646750 4.098169 2.418269 0.000000 16 C 3.373528 4.930812 5.511174 4.662225 2.700164 17 H 3.310096 4.896655 5.929535 5.460394 3.667701 18 H 4.192982 5.169068 5.692751 4.676989 2.439066 19 H 3.973352 5.905561 6.290964 5.201486 3.193829 20 H 1.802198 4.161434 4.331938 3.808729 2.989255 16 17 18 19 20 16 C 0.000000 17 H 1.097524 0.000000 18 H 1.095377 1.767728 0.000000 19 H 1.099452 1.759723 1.778353 0.000000 20 H 2.181690 2.616364 3.082717 2.489593 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): 2.1798906 2.1072084 1.1342633 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 351.7826088532 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= 1.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000094 0.000005 -0.000037 Rot= 1.000000 0.000001 -0.000012 -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) = -311.983359338 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.009850485 0.005640652 0.003649534 2 6 0.000042173 0.000032337 0.000058610 3 6 -0.000059364 -0.000045496 -0.000023340 4 6 -0.000001594 -0.000011212 -0.000035568 5 6 -0.000007053 0.000037478 0.000111114 6 6 0.009902320 -0.005649179 -0.003721260 7 6 -0.000019656 0.000009564 0.000000380 8 1 0.000007523 0.000005046 0.000006954 9 1 0.000001327 -0.000006083 -0.000002635 10 1 0.000002560 -0.000007163 -0.000002773 11 1 -0.000009877 0.000006765 -0.000015989 12 1 -0.000009286 -0.000007149 -0.000008623 13 1 0.000006221 0.000006794 -0.000007121 14 1 0.000014121 0.000001074 0.000001357 15 1 -0.000005322 0.000010124 -0.000009730 16 6 -0.000018367 -0.000017457 -0.000015481 17 1 -0.000002167 0.000007138 0.000001584 18 1 0.000005948 -0.000001578 -0.000000068 19 1 0.000000071 -0.000001965 0.000005077 20 1 0.000000907 -0.000009689 0.000007977 ------------------------------------------------------------------- Cartesian Forces: Max 0.009902320 RMS 0.002183330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011628258 RMS 0.001301625 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.33D-07 DEPred=-1.12D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 2.6834D+00 4.9223D-02 Trust test= 8.33D-01 RLast= 1.64D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00102 0.00391 0.00584 0.00833 0.01749 Eigenvalues --- 0.02053 0.02397 0.02506 0.02774 0.03644 Eigenvalues --- 0.04531 0.06784 0.06814 0.06881 0.06951 Eigenvalues --- 0.09847 0.11418 0.12625 0.13662 0.14184 Eigenvalues --- 0.14915 0.15279 0.15690 0.15933 0.16028 Eigenvalues --- 0.16210 0.16347 0.16384 0.20799 0.21540 Eigenvalues --- 0.22147 0.24294 0.27055 0.27790 0.29104 Eigenvalues --- 0.30481 0.32692 0.33744 0.34074 0.34121 Eigenvalues --- 0.34142 0.34291 0.34318 0.34445 0.34633 Eigenvalues --- 0.35000 0.35049 0.35147 0.35188 0.41956 Eigenvalues --- 0.50378 0.55578 0.892991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.86038416D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82905 0.13901 0.02896 0.00299 Iteration 1 RMS(Cart)= 0.00107623 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000022 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 2.63385 -0.00006 0.00019 -0.00000 0.00018 2.63403 R2 4.35204 0.01163 -0.00000 0.00000 -0.00000 4.35204 R3 2.85402 0.00002 0.00001 0.00007 0.00009 2.85410 R4 2.03814 -0.00001 0.00002 -0.00005 -0.00003 2.03811 R5 2.65329 0.00012 -0.00008 -0.00010 -0.00018 2.65311 R6 2.06659 -0.00000 0.00002 -0.00003 -0.00001 2.06657 R7 2.64352 0.00031 0.00007 -0.00002 0.00005 2.64357 R8 2.05875 0.00000 0.00001 -0.00001 0.00000 2.05876 R9 2.65311 0.00013 -0.00010 -0.00009 -0.00019 2.65292 R10 2.05876 0.00000 0.00001 -0.00001 0.00000 2.05876 R11 2.63378 -0.00002 0.00018 -0.00004 0.00014 2.63392 R12 2.06654 -0.00000 0.00001 -0.00002 -0.00001 2.06653 R13 2.85402 -0.00000 0.00002 -0.00004 -0.00003 2.85400 R14 2.03817 0.00002 0.00002 0.00004 0.00006 2.03822 R15 2.07399 -0.00001 0.00001 -0.00006 -0.00005 2.07393 R16 2.07770 0.00000 0.00002 -0.00000 0.00001 2.07771 R17 2.06992 0.00000 -0.00000 0.00001 0.00001 2.06992 R18 2.07402 -0.00001 0.00000 -0.00004 -0.00004 2.07398 R19 2.06996 -0.00000 -0.00000 -0.00001 -0.00001 2.06995 R20 2.07766 -0.00000 0.00002 -0.00002 -0.00000 2.07766 A1 2.10891 -0.00000 -0.00001 -0.00011 -0.00012 2.10879 A2 2.03241 -0.00000 -0.00005 0.00004 -0.00000 2.03240 A3 1.98649 0.00001 -0.00013 0.00016 0.00004 1.98653 A4 2.19613 0.00046 0.00009 -0.00006 0.00003 2.19616 A5 2.05435 -0.00022 0.00000 -0.00011 -0.00010 2.05424 A6 2.01810 -0.00022 -0.00012 0.00019 0.00007 2.01816 A7 2.15920 0.00097 0.00009 0.00001 0.00010 2.15930 A8 2.05059 -0.00045 -0.00003 0.00009 0.00006 2.05066 A9 2.02580 -0.00050 -0.00006 -0.00007 -0.00012 2.02567 A10 2.15904 0.00097 0.00009 -0.00005 0.00003 2.15907 A11 2.02574 -0.00049 -0.00011 0.00008 -0.00003 2.02572 A12 2.05116 -0.00046 0.00002 -0.00001 0.00002 2.05118 A13 2.19475 0.00050 0.00004 -0.00014 -0.00010 2.19465 A14 2.01882 -0.00024 -0.00010 0.00030 0.00020 2.01902 A15 2.05507 -0.00024 0.00008 -0.00011 -0.00004 2.05503 A16 2.10925 0.00002 0.00001 0.00009 0.00010 2.10935 A17 2.03126 0.00000 -0.00006 0.00001 -0.00005 2.03121 A18 1.98673 -0.00002 -0.00014 0.00013 -0.00001 1.98671 A19 1.94256 -0.00001 -0.00002 -0.00006 -0.00008 1.94248 A20 1.94768 0.00001 -0.00003 0.00006 0.00003 1.94771 A21 1.94734 0.00001 0.00003 0.00001 0.00004 1.94738 A22 1.85780 0.00000 -0.00000 0.00004 0.00003 1.85784 A23 1.87538 0.00000 0.00004 -0.00001 0.00004 1.87542 A24 1.88904 -0.00001 -0.00002 -0.00004 -0.00006 1.88898 A25 1.94225 0.00000 -0.00002 0.00002 0.00000 1.94226 A26 1.94745 -0.00001 0.00006 -0.00011 -0.00005 1.94740 A27 1.94798 0.00000 -0.00005 0.00007 0.00003 1.94801 A28 1.87511 0.00000 0.00008 -0.00006 0.00002 1.87513 A29 1.85784 -0.00000 -0.00002 0.00006 0.00004 1.85789 A30 1.88914 0.00000 -0.00005 0.00001 -0.00004 1.88911 D1 2.82210 0.00004 -0.00043 -0.00034 -0.00077 2.82132 D2 -0.12794 -0.00005 -0.00028 -0.00047 -0.00075 -0.12869 D3 -0.92505 0.00004 -0.00080 -0.00011 -0.00091 -0.92596 D4 2.40810 -0.00005 -0.00065 -0.00024 -0.00089 2.40721 D5 -2.49972 -0.00000 -0.00178 -0.00025 -0.00203 -2.50175 D6 -0.40545 -0.00000 -0.00166 -0.00037 -0.00204 -0.40748 D7 1.71072 -0.00001 -0.00172 -0.00039 -0.00210 1.70862 D8 1.23275 -0.00000 -0.00145 -0.00044 -0.00189 1.23086 D9 -2.95617 -0.00001 -0.00133 -0.00057 -0.00190 -2.95806 D10 -0.84000 -0.00001 -0.00138 -0.00058 -0.00196 -0.84196 D11 -0.59425 -0.00012 0.00053 -0.00006 0.00048 -0.59377 D12 2.88731 -0.00011 0.00056 -0.00018 0.00037 2.88769 D13 2.35928 -0.00003 0.00040 0.00004 0.00044 2.35972 D14 -0.44234 -0.00002 0.00042 -0.00008 0.00034 -0.44200 D15 0.00174 0.00001 0.00006 0.00008 0.00014 0.00188 D16 -2.80557 0.00002 0.00005 0.00001 0.00006 -2.80551 D17 2.80776 0.00000 0.00004 0.00023 0.00027 2.80803 D18 0.00045 0.00001 0.00003 0.00016 0.00019 0.00064 D19 0.59347 0.00016 -0.00043 0.00069 0.00026 0.59372 D20 -2.36059 0.00006 -0.00057 0.00038 -0.00019 -2.36078 D21 -2.88690 0.00015 -0.00045 0.00078 0.00033 -2.88657 D22 0.44223 0.00004 -0.00058 0.00047 -0.00011 0.44211 D23 -2.82483 -0.00005 -0.00007 -0.00034 -0.00041 -2.82524 D24 0.92327 -0.00005 0.00032 -0.00078 -0.00046 0.92281 D25 0.12574 0.00006 0.00006 0.00001 0.00007 0.12581 D26 -2.40935 0.00006 0.00044 -0.00043 0.00001 -2.40934 D27 2.50942 -0.00001 0.00165 -0.00051 0.00115 2.51056 D28 -1.70107 -0.00001 0.00162 -0.00046 0.00116 -1.69992 D29 0.41467 -0.00001 0.00160 -0.00046 0.00113 0.41580 D30 -1.22442 0.00001 0.00130 -0.00011 0.00119 -1.22323 D31 0.84827 0.00000 0.00127 -0.00007 0.00120 0.84947 D32 2.96401 0.00001 0.00125 -0.00007 0.00117 2.96519 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-7.285391D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324969 0.072391 0.181188 2 6 0 -0.033879 0.415899 1.500331 3 6 0 1.245821 0.664175 2.021720 4 6 0 2.400840 0.001099 1.593664 5 6 0 2.408114 -0.984356 0.593835 6 6 0 1.578364 -1.014564 -0.525679 7 6 0 1.380518 -2.290558 -1.309012 8 1 0 0.351391 -2.374442 -1.680923 9 1 0 2.034656 -2.328942 -2.191892 10 1 0 1.581144 -3.175282 -0.695160 11 1 0 1.559979 -0.123240 -1.132756 12 1 0 3.000577 -1.877099 0.812629 13 1 0 3.252116 0.035693 2.272657 14 1 0 1.306869 1.153074 2.993393 15 1 0 -0.835797 0.324459 2.238227 16 6 0 -1.646758 -0.563175 -0.179394 17 1 0 -1.525151 -1.313715 -0.970858 18 1 0 -2.100711 -1.065048 0.681937 19 1 0 -2.362160 0.179106 -0.561511 20 1 0 0.067542 0.724621 -0.582841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393869 0.000000 3 C 2.491014 1.403966 0.000000 4 C 3.070865 2.471564 1.398918 0.000000 5 C 2.959178 2.957327 2.471322 1.403864 0.000000 6 C 2.303000 2.958085 3.068874 2.489910 1.393810 7 C 3.273057 4.149438 4.454477 3.836441 2.526449 8 H 3.148318 4.249095 4.872654 4.535015 3.367042 9 H 4.118948 5.044354 5.228340 4.460227 3.115712 10 H 3.866345 4.508332 4.715432 4.000001 2.673115 11 H 2.306024 3.124772 3.266410 2.855849 2.107598 12 H 3.906212 3.865062 3.316496 2.120691 1.093560 13 H 4.143806 3.396882 2.117351 1.089448 2.138056 14 H 3.426263 2.137819 1.089449 2.117324 3.396944 15 H 2.134455 1.093583 2.120240 3.315999 3.865228 16 C 1.510327 2.526151 3.836445 4.454795 4.149370 17 H 2.165395 3.364852 4.532754 4.870207 4.245859 18 H 2.167435 2.671098 3.998063 4.715070 4.510408 19 H 2.170975 3.118999 4.463844 5.230931 5.044203 20 H 1.078522 2.108364 2.859324 3.271840 3.127850 6 7 8 9 10 6 C 0.000000 7 C 1.510270 0.000000 8 H 2.165484 1.097477 0.000000 9 H 2.170728 1.099476 1.759699 0.000000 10 H 2.167357 1.095355 1.767871 1.778250 0.000000 11 H 1.078582 2.181866 2.613251 2.492430 3.083326 12 H 2.134883 2.701278 3.671967 3.188153 2.444074 13 H 3.425663 4.662904 5.463858 5.196721 4.680859 14 H 4.142008 5.511326 5.933425 6.288187 5.693445 15 H 3.906448 4.932877 4.904408 5.908130 5.166677 16 C 3.274917 3.663917 3.086725 4.552020 4.184312 17 H 3.149521 3.084069 2.269524 3.897927 3.631874 18 H 3.872529 4.193412 3.648345 5.192069 4.461562 19 H 4.117507 4.545947 3.890636 5.317935 5.178747 20 H 2.304477 3.367867 3.300082 3.972761 4.184835 11 12 13 14 15 11 H 0.000000 12 H 2.989293 0.000000 13 H 3.805972 2.419448 0.000000 14 H 4.326448 4.099552 2.356265 0.000000 15 H 4.159772 4.647253 4.098244 2.418243 0.000000 16 C 3.374256 4.930338 5.510913 4.662189 2.700083 17 H 3.310811 4.896983 5.929888 5.460831 3.668386 18 H 4.192942 5.167171 5.691641 4.677018 2.439832 19 H 3.975035 5.905522 6.290721 5.200744 3.192091 20 H 1.802399 4.161608 4.332436 3.809062 2.989076 16 17 18 19 20 16 C 0.000000 17 H 1.097504 0.000000 18 H 1.095373 1.767721 0.000000 19 H 1.099452 1.759734 1.778325 0.000000 20 H 2.181746 2.615730 3.082840 2.490280 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): 2.1798946 2.1072074 1.1342670 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 351.7815028176 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= 1.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000016 -0.000040 -0.000045 Rot= 1.000000 0.000015 0.000002 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -311.983359425 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.009832322 0.005607245 0.003652663 2 6 0.000015724 0.000008914 0.000013433 3 6 -0.000031799 -0.000006894 -0.000007355 4 6 0.000011673 -0.000005230 -0.000007474 5 6 -0.000012557 0.000014801 0.000024969 6 6 0.009863993 -0.005610677 -0.003663855 7 6 -0.000012974 0.000001693 0.000009429 8 1 -0.000003454 -0.000002110 -0.000001335 9 1 0.000000448 -0.000000300 -0.000001192 10 1 0.000002653 -0.000003868 -0.000002043 11 1 -0.000000802 -0.000001607 -0.000006582 12 1 -0.000002756 -0.000004898 -0.000003640 13 1 0.000002052 0.000001126 -0.000000446 14 1 0.000002926 0.000000565 0.000001531 15 1 -0.000002318 0.000000874 0.000000853 16 6 -0.000003977 -0.000002672 0.000001162 17 1 0.000001954 0.000004399 -0.000003562 18 1 0.000002287 0.000000484 0.000000130 19 1 -0.000001008 0.000002391 -0.000001310 20 1 0.000000257 -0.000004234 -0.000005375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009863993 RMS 0.002174331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011582247 RMS 0.001296408 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.71D-08 DEPred=-7.29D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.03D-03 DXMaxT set to 1.60D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00097 0.00354 0.00607 0.00838 0.01785 Eigenvalues --- 0.02051 0.02381 0.02489 0.02737 0.03630 Eigenvalues --- 0.04383 0.06799 0.06814 0.06904 0.06993 Eigenvalues --- 0.09459 0.11503 0.12589 0.13682 0.13898 Eigenvalues --- 0.14949 0.15161 0.15754 0.15912 0.16007 Eigenvalues --- 0.16209 0.16349 0.16391 0.20873 0.21472 Eigenvalues --- 0.22012 0.24265 0.26251 0.27761 0.29208 Eigenvalues --- 0.30405 0.31898 0.33736 0.34096 0.34127 Eigenvalues --- 0.34182 0.34268 0.34391 0.34448 0.34663 Eigenvalues --- 0.34997 0.35072 0.35159 0.35234 0.42248 Eigenvalues --- 0.50510 0.55210 0.896891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.68740582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43262 -0.34429 -0.08270 -0.00781 0.00218 Iteration 1 RMS(Cart)= 0.00043924 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000019 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 2.63403 -0.00007 -0.00000 0.00005 0.00005 2.63408 R2 4.35204 0.01158 -0.00000 0.00000 -0.00000 4.35204 R3 2.85410 -0.00000 0.00004 -0.00003 0.00001 2.85412 R4 2.03811 0.00000 -0.00002 0.00002 0.00000 2.03811 R5 2.65311 0.00016 -0.00008 -0.00001 -0.00009 2.65302 R6 2.06657 0.00000 -0.00002 0.00002 0.00000 2.06658 R7 2.64357 0.00033 0.00000 0.00005 0.00005 2.64362 R8 2.05876 0.00000 -0.00000 0.00001 0.00001 2.05877 R9 2.65292 0.00016 -0.00007 0.00001 -0.00006 2.65285 R10 2.05876 0.00000 -0.00000 0.00001 0.00000 2.05876 R11 2.63392 -0.00007 -0.00002 0.00007 0.00005 2.63397 R12 2.06653 0.00000 -0.00001 0.00002 0.00001 2.06654 R13 2.85400 0.00000 -0.00001 0.00002 0.00000 2.85400 R14 2.03822 0.00000 0.00002 0.00000 0.00002 2.03825 R15 2.07393 0.00000 -0.00003 0.00003 -0.00000 2.07393 R16 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 R17 2.06992 0.00000 0.00000 -0.00000 0.00000 2.06992 R18 2.07398 -0.00000 -0.00003 0.00001 -0.00001 2.07397 R19 2.06995 -0.00000 -0.00000 0.00000 -0.00000 2.06995 R20 2.07766 0.00000 -0.00001 0.00001 0.00001 2.07767 A1 2.10879 -0.00000 -0.00004 0.00004 -0.00000 2.10879 A2 2.03240 0.00000 -0.00000 0.00001 0.00000 2.03241 A3 1.98653 -0.00000 0.00005 -0.00008 -0.00003 1.98650 A4 2.19616 0.00049 -0.00003 -0.00002 -0.00005 2.19611 A5 2.05424 -0.00023 -0.00004 0.00004 0.00000 2.05424 A6 2.01816 -0.00024 0.00008 -0.00002 0.00006 2.01823 A7 2.15930 0.00097 0.00002 0.00001 0.00002 2.15932 A8 2.05066 -0.00045 0.00003 0.00003 0.00006 2.05071 A9 2.02567 -0.00049 -0.00006 0.00001 -0.00005 2.02562 A10 2.15907 0.00095 -0.00001 0.00001 0.00000 2.15907 A11 2.02572 -0.00048 0.00000 -0.00000 -0.00000 2.02572 A12 2.05118 -0.00045 -0.00002 0.00002 -0.00001 2.05117 A13 2.19465 0.00048 -0.00006 0.00011 0.00006 2.19471 A14 2.01902 -0.00023 0.00013 -0.00009 0.00004 2.01906 A15 2.05503 -0.00023 -0.00005 -0.00004 -0.00009 2.05494 A16 2.10935 0.00001 0.00004 -0.00002 0.00002 2.10937 A17 2.03121 0.00000 -0.00001 0.00010 0.00008 2.03129 A18 1.98671 -0.00001 0.00003 -0.00008 -0.00004 1.98667 A19 1.94248 0.00000 -0.00004 0.00002 -0.00002 1.94246 A20 1.94771 -0.00000 0.00003 -0.00003 -0.00000 1.94770 A21 1.94738 0.00001 0.00001 0.00003 0.00004 1.94742 A22 1.85784 -0.00000 0.00002 -0.00004 -0.00002 1.85782 A23 1.87542 -0.00000 0.00001 0.00002 0.00003 1.87544 A24 1.88898 -0.00000 -0.00002 -0.00000 -0.00003 1.88895 A25 1.94226 -0.00000 -0.00000 -0.00002 -0.00003 1.94223 A26 1.94740 -0.00000 -0.00004 0.00004 -0.00000 1.94740 A27 1.94801 -0.00000 0.00004 -0.00006 -0.00002 1.94799 A28 1.87513 0.00000 -0.00002 0.00007 0.00005 1.87518 A29 1.85789 0.00000 0.00003 -0.00003 -0.00000 1.85789 A30 1.88911 0.00000 -0.00000 0.00000 0.00000 1.88911 D1 2.82132 0.00005 -0.00005 0.00017 0.00012 2.82144 D2 -0.12869 -0.00004 -0.00010 0.00014 0.00004 -0.12865 D3 -0.92596 0.00005 -0.00004 0.00008 0.00005 -0.92591 D4 2.40721 -0.00005 -0.00008 0.00005 -0.00003 2.40718 D5 -2.50175 -0.00000 -0.00068 -0.00044 -0.00112 -2.50286 D6 -0.40748 -0.00000 -0.00073 -0.00034 -0.00107 -0.40856 D7 1.70862 -0.00000 -0.00074 -0.00034 -0.00109 1.70753 D8 1.23086 -0.00000 -0.00068 -0.00038 -0.00106 1.22980 D9 -2.95806 -0.00000 -0.00073 -0.00028 -0.00101 -2.95907 D10 -0.84196 -0.00000 -0.00074 -0.00029 -0.00103 -0.84298 D11 -0.59377 -0.00013 0.00003 0.00010 0.00012 -0.59365 D12 2.88769 -0.00011 0.00009 -0.00005 0.00004 2.88772 D13 2.35972 -0.00004 0.00006 0.00013 0.00019 2.35992 D14 -0.44200 -0.00002 0.00012 -0.00002 0.00011 -0.44189 D15 0.00188 0.00001 0.00001 -0.00017 -0.00016 0.00172 D16 -2.80551 0.00002 0.00010 -0.00023 -0.00014 -2.80565 D17 2.80803 -0.00001 -0.00003 -0.00002 -0.00005 2.80798 D18 0.00064 0.00001 0.00005 -0.00008 -0.00003 0.00061 D19 0.59372 0.00014 0.00025 -0.00019 0.00006 0.59379 D20 -2.36078 0.00005 0.00014 -0.00007 0.00007 -2.36071 D21 -2.88657 0.00013 0.00017 -0.00012 0.00004 -2.88652 D22 0.44211 0.00003 0.00006 -0.00001 0.00005 0.44216 D23 -2.82524 -0.00004 -0.00017 0.00049 0.00032 -2.82491 D24 0.92281 -0.00005 -0.00027 0.00050 0.00023 0.92304 D25 0.12581 0.00006 -0.00004 0.00037 0.00033 0.12614 D26 -2.40934 0.00005 -0.00014 0.00039 0.00024 -2.40910 D27 2.51056 -0.00000 0.00029 -0.00045 -0.00016 2.51040 D28 -1.69992 -0.00001 0.00030 -0.00050 -0.00020 -1.70012 D29 0.41580 -0.00001 0.00030 -0.00051 -0.00021 0.41559 D30 -1.22323 0.00000 0.00038 -0.00041 -0.00003 -1.22326 D31 0.84947 0.00000 0.00039 -0.00046 -0.00007 0.84940 D32 2.96519 0.00000 0.00039 -0.00047 -0.00008 2.96511 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001744 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.544272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.303 -DE/DX = 0.0116 ! ! R3 R(1,16) 1.5103 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0785 -DE/DX = 0.0 ! ! R5 R(2,3) 1.404 -DE/DX = 0.0002 ! ! R6 R(2,15) 1.0936 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3989 -DE/DX = 0.0003 ! ! R8 R(3,14) 1.0894 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4039 -DE/DX = 0.0002 ! ! R10 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3938 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0936 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5103 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0786 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0975 -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) 120.825 -DE/DX = 0.0 ! ! A2 A(2,1,20) 116.4482 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.8198 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.8307 -DE/DX = 0.0005 ! ! A5 A(1,2,15) 117.6994 -DE/DX = -0.0002 ! ! A6 A(3,2,15) 115.6323 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 123.7188 -DE/DX = 0.001 ! ! A8 A(2,3,14) 117.494 -DE/DX = -0.0005 ! ! A9 A(4,3,14) 116.0626 -DE/DX = -0.0005 ! ! A10 A(3,4,5) 123.7057 -DE/DX = 0.001 ! ! A11 A(3,4,13) 116.0651 -DE/DX = -0.0005 ! ! A12 A(5,4,13) 117.5237 -DE/DX = -0.0004 ! ! A13 A(4,5,6) 125.7443 -DE/DX = 0.0005 ! ! A14 A(4,5,12) 115.6815 -DE/DX = -0.0002 ! ! A15 A(6,5,12) 117.7447 -DE/DX = -0.0002 ! ! A16 A(5,6,7) 120.8569 -DE/DX = 0.0 ! ! A17 A(5,6,11) 116.3798 -DE/DX = 0.0 ! ! A18 A(7,6,11) 113.8303 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.2959 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.5954 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.5768 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.4461 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.4534 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.2306 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2831 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.5779 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.6128 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.437 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.449 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.2377 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 161.65 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -7.3733 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -53.0535 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 137.9231 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -143.3395 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -23.3472 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 97.8967 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 70.5233 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -169.4844 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -48.2406 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.0206 -DE/DX = -0.0001 ! ! D12 D(1,2,3,14) 165.4523 -DE/DX = -0.0001 ! ! D13 D(15,2,3,4) 135.2023 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -25.3248 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1075 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -160.7441 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 160.8882 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.0366 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 34.0179 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -135.2627 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -165.3882 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 25.3312 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -161.874 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 52.873 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 7.2081 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -138.0448 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) 143.8448 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -97.398 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 23.8237 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -70.0861 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 48.6711 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 169.8928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02726322 RMS(Int)= 0.00170182 Iteration 2 RMS(Cart)= 0.00008735 RMS(Int)= 0.00170123 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00170123 Iteration 1 RMS(Cart)= 0.00072347 RMS(Int)= 0.00004521 Iteration 2 RMS(Cart)= 0.00001923 RMS(Int)= 0.00004579 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347832 0.082697 0.185053 2 6 0 -0.042967 0.420445 1.502276 3 6 0 1.241349 0.660245 2.018199 4 6 0 2.397596 -0.003285 1.589609 5 6 0 2.416082 -0.989235 0.589386 6 6 0 1.596820 -1.027825 -0.537220 7 6 0 1.414291 -2.307155 -1.318833 8 1 0 0.389067 -2.398767 -1.699588 9 1 0 2.076438 -2.343540 -2.195818 10 1 0 1.615306 -3.188945 -0.700899 11 1 0 1.577991 -0.138264 -1.146884 12 1 0 3.012064 -1.878228 0.813845 13 1 0 3.246170 0.032569 2.271913 14 1 0 1.306027 1.146587 2.990924 15 1 0 -0.840363 0.332036 2.245426 16 6 0 -1.677008 -0.542904 -0.165691 17 1 0 -1.567561 -1.291198 -0.961040 18 1 0 -2.126300 -1.045046 0.697921 19 1 0 -2.391013 0.205464 -0.538443 20 1 0 0.042348 0.734447 -0.580580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393590 0.000000 3 C 2.493888 1.404688 0.000000 4 C 3.085051 2.478612 1.400310 0.000000 5 C 2.991947 2.977833 2.478365 1.404595 0.000000 6 C 2.353000 2.990975 3.083198 2.492855 1.393528 7 C 3.328385 4.185936 4.468910 3.838455 2.526222 8 H 3.201962 4.287953 4.889364 4.537768 3.366745 9 H 4.175195 5.080097 5.241949 4.461994 3.115583 10 H 3.916946 4.542196 4.727537 4.000854 2.672976 11 H 2.351951 3.155584 3.281569 2.859784 2.107411 12 H 3.940750 3.884720 3.321107 2.120093 1.093566 13 H 4.156242 3.400178 2.116048 1.089451 2.136358 14 H 3.426371 2.136150 1.089452 2.115989 3.400197 15 H 2.133047 1.093585 2.119641 3.320680 3.884928 16 C 1.510334 2.525915 3.838457 4.469302 4.186017 17 H 2.165377 3.364823 4.535854 4.887432 4.285372 18 H 2.167438 2.671128 3.999026 4.727156 4.544021 19 H 2.170969 3.118344 4.465120 5.244326 5.080105 20 H 1.078523 2.108120 2.862999 3.286512 3.158246 6 7 8 9 10 6 C 0.000000 7 C 1.510272 0.000000 8 H 2.165467 1.097476 0.000000 9 H 2.170733 1.099484 1.759692 0.000000 10 H 2.167388 1.095355 1.767887 1.778239 0.000000 11 H 1.078594 2.181846 2.613216 2.492379 3.083335 12 H 2.133420 2.699106 3.669935 3.185904 2.442000 13 H 3.425788 4.660852 5.463264 5.193725 4.677123 14 H 4.154567 5.523953 5.950735 6.298952 5.702810 15 H 3.941091 4.975212 4.952971 5.949040 5.206578 16 C 3.330335 3.741450 3.172654 4.631636 4.257618 17 H 3.203482 3.170431 2.366550 3.988838 3.714804 18 H 3.922689 4.265677 3.729300 5.265246 4.533500 19 H 4.174184 4.626295 3.982352 5.403927 5.253475 20 H 2.350291 3.417396 3.345060 4.027471 4.228674 11 12 13 14 15 11 H 0.000000 12 H 2.988060 0.000000 13 H 3.807910 2.414935 0.000000 14 H 4.341228 4.098749 2.349929 0.000000 15 H 4.192539 4.666464 4.097577 2.413763 0.000000 16 C 3.423666 4.972925 5.523655 4.660160 2.697958 17 H 3.355338 4.946493 5.947802 5.460615 3.666760 18 H 4.236429 5.206767 5.701065 4.673541 2.438188 19 H 4.030055 5.946739 6.301256 5.197138 3.189116 20 H 1.854866 4.194009 4.346703 3.810825 2.987879 16 17 18 19 20 16 C 0.000000 17 H 1.097498 0.000000 18 H 1.095370 1.767747 0.000000 19 H 1.099456 1.759732 1.778326 0.000000 20 H 2.181729 2.615300 3.082887 2.490551 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): 2.1178700 2.1151791 1.1195170 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 350.4364759732 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-13362/557159/Gau-28195.chk" B after Tr= -0.001430 -0.001104 -0.002196 Rot= 1.000000 -0.000053 0.000039 0.000021 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) = -311.984300513 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.010204607 0.007195016 0.005977207 2 6 -0.000652200 -0.001799318 -0.002804299 3 6 0.003194672 -0.000829685 -0.000237649 4 6 -0.001925275 0.002118966 0.001672500 5 6 -0.002603982 -0.000685904 -0.002086772 6 6 0.012393907 -0.005708360 -0.002433337 7 6 -0.000216087 0.000164249 0.000260408 8 1 -0.000168408 0.000099769 0.000056212 9 1 0.000005994 0.000025522 -0.000116235 10 1 0.000010966 0.000015608 -0.000019251 11 1 -0.002834620 0.001489620 0.000726907 12 1 -0.000356822 -0.000289595 0.000348626 13 1 0.000139487 0.000234623 -0.000063430 14 1 0.000098815 0.000258075 -0.000049662 15 1 0.000079456 -0.000540394 0.000187379 16 6 0.000341831 -0.000150665 0.000054167 17 1 0.000164866 -0.000082522 -0.000074766 18 1 0.000000483 0.000024120 -0.000016900 19 1 -0.000042032 0.000054972 -0.000100924 20 1 0.002573554 -0.001594099 -0.001280181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012393907 RMS 0.002743560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007941658 RMS 0.001188024 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 --- 0.00097 0.00354 0.00607 0.00838 0.01785 Eigenvalues --- 0.02050 0.02380 0.02487 0.02737 0.03630 Eigenvalues --- 0.04383 0.06799 0.06814 0.06904 0.06993 Eigenvalues --- 0.09458 0.11505 0.12590 0.13684 0.13902 Eigenvalues --- 0.14950 0.15162 0.15756 0.15912 0.16008 Eigenvalues --- 0.16209 0.16349 0.16392 0.20870 0.21472 Eigenvalues --- 0.22013 0.24265 0.26250 0.27760 0.29208 Eigenvalues --- 0.30405 0.31898 0.33736 0.34096 0.34127 Eigenvalues --- 0.34182 0.34268 0.34391 0.34448 0.34663 Eigenvalues --- 0.34997 0.35072 0.35159 0.35234 0.42250 Eigenvalues --- 0.50509 0.55214 0.896891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.32980620D-03 EMin= 9.70856429D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05596551 RMS(Int)= 0.00174105 Iteration 2 RMS(Cart)= 0.00223380 RMS(Int)= 0.00023030 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00023029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023029 Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00229 0.00000 -0.02813 -0.02811 2.60539 R2 4.44653 0.00794 0.00000 0.00000 0.00000 4.44653 R3 2.85412 -0.00031 0.00000 -0.00256 -0.00256 2.85155 R4 2.03811 0.00088 0.00000 -0.00270 -0.00270 2.03542 R5 2.65448 0.00137 0.00000 0.02283 0.02277 2.67725 R6 2.06658 0.00011 0.00000 0.00047 0.00047 2.06705 R7 2.64620 -0.00256 0.00000 -0.02635 -0.02644 2.61976 R8 2.05877 0.00008 0.00000 0.00012 0.00012 2.05889 R9 2.65430 0.00138 0.00000 0.02223 0.02218 2.67648 R10 2.05876 0.00008 0.00000 0.00031 0.00031 2.05907 R11 2.63339 -0.00228 0.00000 -0.02639 -0.02637 2.60702 R12 2.06654 0.00011 0.00000 0.00018 0.00018 2.06672 R13 2.85400 -0.00031 0.00000 -0.00335 -0.00335 2.85065 R14 2.03825 0.00087 0.00000 -0.00295 -0.00295 2.03530 R15 2.07393 0.00013 0.00000 0.00130 0.00130 2.07523 R16 2.07772 0.00010 0.00000 -0.00046 -0.00046 2.07726 R17 2.06992 -0.00002 0.00000 0.00032 0.00032 2.07024 R18 2.07397 0.00013 0.00000 0.00145 0.00145 2.07542 R19 2.06995 -0.00002 0.00000 0.00039 0.00039 2.07034 R20 2.07767 0.00010 0.00000 -0.00054 -0.00054 2.07713 A1 2.10879 0.00054 0.00000 0.01327 0.01252 2.12131 A2 2.03241 0.00026 0.00000 0.01577 0.01500 2.04741 A3 1.98650 0.00003 0.00000 0.00792 0.00707 1.99357 A4 2.20006 0.00018 0.00000 0.00006 -0.00013 2.19993 A5 2.05241 -0.00016 0.00000 0.00370 0.00371 2.05612 A6 2.01627 0.00003 0.00000 -0.00669 -0.00667 2.00960 A7 2.16717 0.00095 0.00000 -0.01033 -0.01061 2.15655 A8 2.04702 -0.00038 0.00000 0.00332 0.00344 2.05046 A9 2.02171 -0.00033 0.00000 0.00923 0.00936 2.03107 A10 2.16692 0.00095 0.00000 -0.01101 -0.01130 2.15562 A11 2.02180 -0.00033 0.00000 0.00890 0.00903 2.03082 A12 2.04747 -0.00038 0.00000 0.00507 0.00519 2.05266 A13 2.19865 0.00021 0.00000 -0.00430 -0.00445 2.19420 A14 2.01711 0.00001 0.00000 -0.00497 -0.00491 2.01220 A15 2.05311 -0.00018 0.00000 0.00779 0.00784 2.06095 A16 2.10937 0.00053 0.00000 0.01626 0.01550 2.12487 A17 2.03129 0.00027 0.00000 0.01468 0.01389 2.04518 A18 1.98667 0.00003 0.00000 0.00633 0.00546 1.99213 A19 1.94246 -0.00024 0.00000 -0.00058 -0.00058 1.94188 A20 1.94770 0.00005 0.00000 0.00263 0.00263 1.95033 A21 1.94742 0.00005 0.00000 -0.00083 -0.00083 1.94659 A22 1.85782 0.00007 0.00000 -0.00028 -0.00029 1.85753 A23 1.87544 0.00007 0.00000 -0.00198 -0.00199 1.87346 A24 1.88895 0.00002 0.00000 0.00095 0.00095 1.88991 A25 1.94223 -0.00024 0.00000 -0.00063 -0.00063 1.94160 A26 1.94740 0.00005 0.00000 -0.00060 -0.00060 1.94680 A27 1.94799 0.00005 0.00000 0.00267 0.00267 1.95066 A28 1.87518 0.00007 0.00000 -0.00196 -0.00196 1.87322 A29 1.85789 0.00006 0.00000 -0.00047 -0.00047 1.85741 A30 1.88911 0.00002 0.00000 0.00086 0.00086 1.88996 D1 2.82184 0.00061 0.00000 0.02534 0.02514 2.84698 D2 -0.12904 0.00035 0.00000 0.04519 0.04507 -0.08397 D3 -0.92552 0.00206 0.00000 0.09276 0.09288 -0.83264 D4 2.40679 0.00181 0.00000 0.11261 0.11280 2.51960 D5 -2.50286 0.00078 0.00000 0.09105 0.09107 -2.41179 D6 -0.40856 0.00074 0.00000 0.08773 0.08775 -0.32080 D7 1.70753 0.00083 0.00000 0.09030 0.09032 1.79785 D8 1.22980 -0.00071 0.00000 0.02280 0.02278 1.25258 D9 -2.95907 -0.00075 0.00000 0.01948 0.01946 -2.93962 D10 -0.84298 -0.00066 0.00000 0.02204 0.02202 -0.82096 D11 -0.59472 0.00073 0.00000 -0.04480 -0.04479 -0.63951 D12 2.88676 -0.00005 0.00000 -0.05445 -0.05444 2.83232 D13 2.35961 0.00096 0.00000 -0.06331 -0.06327 2.29634 D14 -0.44209 0.00019 0.00000 -0.07296 -0.07292 -0.51502 D15 0.00173 -0.00001 0.00000 0.00654 0.00654 0.00827 D16 -2.80553 -0.00075 0.00000 -0.00493 -0.00494 -2.81048 D17 2.80787 0.00074 0.00000 0.01510 0.01511 2.82298 D18 0.00061 -0.00000 0.00000 0.00362 0.00362 0.00424 D19 0.59487 -0.00073 0.00000 0.05000 0.04997 0.64484 D20 -2.36040 -0.00096 0.00000 0.05867 0.05864 -2.30176 D21 -2.88555 0.00004 0.00000 0.06223 0.06221 -2.82334 D22 0.44236 -0.00019 0.00000 0.07091 0.07088 0.51324 D23 -2.82531 -0.00060 0.00000 -0.05067 -0.05048 -2.87578 D24 0.92265 -0.00206 0.00000 -0.11794 -0.11807 0.80458 D25 0.12653 -0.00035 0.00000 -0.06075 -0.06062 0.06591 D26 -2.40870 -0.00181 0.00000 -0.12802 -0.12821 -2.53691 D27 2.51040 -0.00079 0.00000 -0.08134 -0.08135 2.42905 D28 -1.70012 -0.00084 0.00000 -0.08034 -0.08036 -1.78048 D29 0.41559 -0.00075 0.00000 -0.07786 -0.07787 0.33772 D30 -1.22326 0.00071 0.00000 -0.01308 -0.01306 -1.23633 D31 0.84940 0.00066 0.00000 -0.01209 -0.01207 0.83733 D32 2.96511 0.00075 0.00000 -0.00960 -0.00958 2.95553 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.164639 0.001800 NO RMS Displacement 0.055596 0.001200 NO Predicted change in Energy=-7.566632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344786 0.078909 0.196875 2 6 0 -0.038374 0.405798 1.500755 3 6 0 1.255935 0.673155 2.011082 4 6 0 2.396981 0.004822 1.594887 5 6 0 2.392052 -1.010567 0.607486 6 6 0 1.601141 -1.031146 -0.522676 7 6 0 1.411609 -2.287374 -1.336029 8 1 0 0.369269 -2.395783 -1.664268 9 1 0 2.025393 -2.278615 -2.247904 10 1 0 1.666875 -3.182626 -0.758500 11 1 0 1.538596 -0.121552 -1.096026 12 1 0 2.936867 -1.921440 0.871272 13 1 0 3.258678 0.058603 2.259599 14 1 0 1.322318 1.196814 2.964193 15 1 0 -0.817712 0.273072 2.256727 16 6 0 -1.668697 -0.545193 -0.170235 17 1 0 -1.538922 -1.349495 -0.906739 18 1 0 -2.164547 -0.980511 0.704360 19 1 0 -2.351615 0.185884 -0.625566 20 1 0 0.087439 0.687341 -0.579737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378712 0.000000 3 C 2.491342 1.416739 0.000000 4 C 3.078509 2.469939 1.386316 0.000000 5 C 2.974196 2.951439 2.468960 1.416333 0.000000 6 C 2.353000 2.974406 3.073066 2.488104 1.379575 7 C 3.321748 4.171686 4.471254 3.849076 2.523639 8 H 3.177708 4.246457 4.869574 4.527319 3.342356 9 H 4.141572 5.051500 5.238700 4.485444 3.145733 10 H 3.949320 4.570437 4.765134 4.028810 2.666391 11 H 2.293231 3.083538 3.219561 2.827333 2.102542 12 H 3.901981 3.829405 3.294939 2.127341 1.093662 13 H 4.152132 3.401021 2.109600 1.089613 2.150266 14 H 3.418625 2.149149 1.089517 2.109679 3.401607 15 H 2.122344 1.093836 2.126128 3.293060 3.830184 16 C 1.508977 2.520822 3.846555 4.466309 4.160662 17 H 2.164315 3.335974 4.518408 4.856299 4.226145 18 H 2.165973 2.660208 4.017690 4.750943 4.557728 19 H 2.171454 3.149712 4.494859 5.245223 5.045224 20 H 1.077095 2.103222 2.842169 3.244812 3.098972 6 7 8 9 10 6 C 0.000000 7 C 1.508500 0.000000 8 H 2.164018 1.098165 0.000000 9 H 2.170848 1.099238 1.759860 0.000000 10 H 2.165364 1.095525 1.767291 1.778790 0.000000 11 H 1.077034 2.182776 2.619609 2.493334 3.082297 12 H 2.126000 2.707858 3.639577 3.269192 2.420667 13 H 3.417022 4.673736 5.456137 5.225052 4.706201 14 H 4.147265 5.535291 5.936136 6.303879 5.758182 15 H 3.908570 4.943040 4.889367 5.906442 5.215996 16 C 3.324486 3.725930 3.132112 4.579057 4.292802 17 H 3.179441 3.125626 2.304292 3.919991 3.695872 18 H 3.960882 4.319718 3.746146 5.287394 4.655004 19 H 4.137152 4.558905 3.891930 5.278630 5.245264 20 H 2.290796 3.342803 3.280440 3.916037 4.183685 11 12 13 14 15 11 H 0.000000 12 H 3.010817 0.000000 13 H 3.775097 2.439587 0.000000 14 H 4.274371 4.087860 2.354032 0.000000 15 H 4.116900 4.564234 4.082029 2.435885 0.000000 16 C 3.365010 4.918335 5.526997 4.669625 2.698866 17 H 3.318854 4.849858 5.918226 5.445594 3.627724 18 H 4.206241 5.190147 5.736715 4.691036 2.407338 19 H 3.930597 5.886372 6.309973 5.235087 3.266201 20 H 1.739747 4.126791 4.302778 3.787338 3.006067 16 17 18 19 20 16 C 0.000000 17 H 1.098263 0.000000 18 H 1.095575 1.767256 0.000000 19 H 1.099171 1.759806 1.778813 0.000000 20 H 2.184226 2.626915 3.082543 2.490490 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): 2.1444382 2.1109482 1.1250752 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 351.3547343464 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-13362/557159/Gau-28195.chk" B after Tr= 0.002314 0.001111 0.003228 Rot= 1.000000 -0.000562 0.000315 0.000318 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) = -311.984916549 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.017889764 0.010470480 0.004621699 2 6 0.000320774 -0.000374699 0.001630306 3 6 -0.001159251 0.000755222 0.000651135 4 6 0.000921961 -0.000761302 0.000005269 5 6 0.000166153 -0.000222710 0.000339832 6 6 0.017856818 -0.009135751 -0.007100426 7 6 -0.000587432 -0.000558571 0.000513569 8 1 0.000049696 0.000037374 -0.000050318 9 1 0.000004346 0.000204767 0.000067245 10 1 0.000086275 0.000003383 -0.000084711 11 1 0.000816648 -0.000526653 -0.000081831 12 1 -0.000051188 -0.000064756 -0.000350159 13 1 0.000188012 0.000112132 -0.000288225 14 1 -0.000058040 0.000286202 -0.000081621 15 1 0.000021877 -0.000065992 -0.000046518 16 6 -0.000116781 -0.000288193 0.000068943 17 1 0.000046571 0.000120084 0.000036502 18 1 0.000023148 0.000082385 -0.000033282 19 1 0.000070407 0.000073228 -0.000067070 20 1 -0.000710230 -0.000146631 0.000249661 ------------------------------------------------------------------- Cartesian Forces: Max 0.017889764 RMS 0.003902285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021161063 RMS 0.002399911 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= -6.16D-04 DEPred=-7.57D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.6834D+00 1.1221D+00 Trust test= 8.14D-01 RLast= 3.74D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00355 0.00630 0.00904 0.01784 Eigenvalues --- 0.02051 0.02325 0.02478 0.02758 0.03610 Eigenvalues --- 0.04338 0.06798 0.06806 0.06906 0.06988 Eigenvalues --- 0.10341 0.11560 0.12699 0.13745 0.13900 Eigenvalues --- 0.15044 0.15195 0.15766 0.15916 0.16006 Eigenvalues --- 0.16208 0.16355 0.16417 0.20867 0.21478 Eigenvalues --- 0.22009 0.24212 0.26235 0.27888 0.29211 Eigenvalues --- 0.30417 0.32331 0.33766 0.34097 0.34128 Eigenvalues --- 0.34188 0.34275 0.34432 0.34502 0.34825 Eigenvalues --- 0.34998 0.35078 0.35158 0.35331 0.42232 Eigenvalues --- 0.50517 0.55498 0.897521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.46167638D-05 EMin= 1.02673143D-03 Quartic linear search produced a step of -0.09936. Iteration 1 RMS(Cart)= 0.02288198 RMS(Int)= 0.00022693 Iteration 2 RMS(Cart)= 0.00029507 RMS(Int)= 0.00002205 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002205 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60539 0.00167 0.00279 0.00082 0.00361 2.60900 R2 4.44653 0.02116 -0.00000 0.00000 -0.00000 4.44653 R3 2.85155 -0.00002 0.00025 -0.00048 -0.00023 2.85133 R4 2.03542 -0.00055 0.00027 -0.00154 -0.00127 2.03414 R5 2.67725 0.00070 -0.00226 0.00170 -0.00057 2.67668 R6 2.06705 -0.00004 -0.00005 -0.00034 -0.00039 2.06666 R7 2.61976 0.00222 0.00263 0.00076 0.00339 2.62314 R8 2.05889 0.00006 -0.00001 0.00015 0.00014 2.05903 R9 2.67648 0.00039 -0.00220 0.00195 -0.00026 2.67622 R10 2.05907 -0.00002 -0.00003 -0.00002 -0.00005 2.05902 R11 2.60702 -0.00020 0.00262 -0.00123 0.00139 2.60841 R12 2.06672 -0.00006 -0.00002 0.00001 -0.00001 2.06671 R13 2.85065 0.00008 0.00033 -0.00001 0.00032 2.85098 R14 2.03530 -0.00045 0.00029 -0.00082 -0.00052 2.03478 R15 2.07523 -0.00004 -0.00013 -0.00009 -0.00022 2.07501 R16 2.07726 -0.00005 0.00005 -0.00004 0.00001 2.07727 R17 2.07024 -0.00003 -0.00003 -0.00015 -0.00018 2.07006 R18 2.07542 -0.00011 -0.00014 0.00004 -0.00011 2.07531 R19 2.07034 -0.00007 -0.00004 -0.00009 -0.00013 2.07021 R20 2.07713 0.00003 0.00005 -0.00029 -0.00023 2.07690 A1 2.12131 -0.00007 -0.00124 0.00159 0.00042 2.12174 A2 2.04741 0.00030 -0.00149 0.00130 -0.00011 2.04730 A3 1.99357 -0.00030 -0.00070 0.00094 0.00032 1.99389 A4 2.19993 0.00143 0.00001 -0.00294 -0.00294 2.19699 A5 2.05612 -0.00064 -0.00037 0.00133 0.00096 2.05707 A6 2.00960 -0.00072 0.00066 0.00288 0.00354 2.01314 A7 2.15655 0.00157 0.00105 -0.00297 -0.00194 2.15462 A8 2.05046 -0.00083 -0.00034 0.00269 0.00235 2.05281 A9 2.03107 -0.00076 -0.00093 0.00214 0.00122 2.03228 A10 2.15562 0.00124 0.00112 -0.00185 -0.00075 2.15487 A11 2.03082 -0.00059 -0.00090 0.00288 0.00199 2.03281 A12 2.05266 -0.00068 -0.00052 0.00012 -0.00039 2.05228 A13 2.19420 0.00058 0.00044 0.00175 0.00219 2.19639 A14 2.01220 -0.00006 0.00049 0.00085 0.00134 2.01354 A15 2.06095 -0.00049 -0.00078 -0.00296 -0.00373 2.05722 A16 2.12487 -0.00006 -0.00154 -0.00181 -0.00328 2.12159 A17 2.04518 -0.00014 -0.00138 0.00290 0.00160 2.04678 A18 1.99213 0.00016 -0.00054 0.00193 0.00147 1.99360 A19 1.94188 0.00006 0.00006 -0.00019 -0.00014 1.94174 A20 1.95033 -0.00036 -0.00026 -0.00061 -0.00088 1.94945 A21 1.94659 0.00015 0.00008 0.00028 0.00036 1.94696 A22 1.85753 0.00006 0.00003 -0.00071 -0.00068 1.85685 A23 1.87346 0.00004 0.00020 0.00047 0.00066 1.87412 A24 1.88991 0.00006 -0.00009 0.00079 0.00070 1.89060 A25 1.94160 -0.00007 0.00006 0.00032 0.00039 1.94199 A26 1.94680 0.00003 0.00006 -0.00032 -0.00026 1.94654 A27 1.95066 -0.00014 -0.00027 -0.00027 -0.00053 1.95013 A28 1.87322 0.00008 0.00019 -0.00037 -0.00018 1.87304 A29 1.85741 0.00004 0.00005 -0.00045 -0.00041 1.85701 A30 1.88996 0.00007 -0.00009 0.00111 0.00102 1.89098 D1 2.84698 0.00011 -0.00250 0.01647 0.01399 2.86097 D2 -0.08397 -0.00024 -0.00448 0.00855 0.00409 -0.07988 D3 -0.83264 -0.00013 -0.00923 0.02461 0.01536 -0.81728 D4 2.51960 -0.00047 -0.01121 0.01669 0.00546 2.52506 D5 -2.41179 -0.00006 -0.00905 0.04209 0.03304 -2.37875 D6 -0.32080 0.00002 -0.00872 0.04162 0.03290 -0.28790 D7 1.79785 0.00003 -0.00897 0.04263 0.03365 1.83150 D8 1.25258 0.00000 -0.00226 0.03409 0.03183 1.28441 D9 -2.93962 0.00008 -0.00193 0.03362 0.03169 -2.90792 D10 -0.82096 0.00009 -0.00219 0.03463 0.03244 -0.78852 D11 -0.63951 -0.00083 0.00445 -0.01295 -0.00850 -0.64801 D12 2.83232 -0.00058 0.00541 -0.02004 -0.01463 2.81769 D13 2.29634 -0.00050 0.00629 -0.00536 0.00093 2.29727 D14 -0.51502 -0.00024 0.00725 -0.01245 -0.00520 -0.52022 D15 0.00827 0.00012 -0.00065 -0.00978 -0.01043 -0.00216 D16 -2.81048 0.00034 0.00049 -0.01394 -0.01345 -2.82393 D17 2.82298 -0.00016 -0.00150 -0.00266 -0.00416 2.81883 D18 0.00424 0.00007 -0.00036 -0.00682 -0.00718 -0.00294 D19 0.64484 0.00084 -0.00497 0.00785 0.00288 0.64772 D20 -2.30176 0.00073 -0.00583 0.01035 0.00452 -2.29724 D21 -2.82334 0.00063 -0.00618 0.01252 0.00634 -2.81701 D22 0.51324 0.00053 -0.00704 0.01502 0.00798 0.52123 D23 -2.87578 0.00055 0.00502 0.01642 0.02141 -2.85437 D24 0.80458 0.00059 0.01173 0.00958 0.02133 0.82591 D25 0.06591 0.00070 0.00602 0.01425 0.02026 0.08618 D26 -2.53691 0.00075 0.01274 0.00742 0.02018 -2.51673 D27 2.42905 0.00014 0.00808 -0.03709 -0.02901 2.40004 D28 -1.78048 0.00002 0.00798 -0.03853 -0.03054 -1.81102 D29 0.33772 -0.00005 0.00774 -0.03774 -0.03000 0.30772 D30 -1.23633 0.00001 0.00130 -0.03013 -0.02883 -1.26516 D31 0.83733 -0.00011 0.00120 -0.03156 -0.03037 0.80696 D32 2.95553 -0.00018 0.00095 -0.03078 -0.02983 2.92570 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.083459 0.001800 NO RMS Displacement 0.022876 0.001200 NO Predicted change in Energy=-4.254407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343422 0.082886 0.198074 2 6 0 -0.040399 0.387754 1.510078 3 6 0 1.251553 0.663262 2.021209 4 6 0 2.399251 0.010842 1.592281 5 6 0 2.398409 -1.000228 0.600643 6 6 0 1.601030 -1.026985 -0.525735 7 6 0 1.402851 -2.292382 -1.322969 8 1 0 0.352942 -2.415313 -1.620103 9 1 0 1.989261 -2.282961 -2.252684 10 1 0 1.685760 -3.179751 -0.746340 11 1 0 1.539643 -0.123551 -1.108355 12 1 0 2.952854 -1.907623 0.856199 13 1 0 3.267624 0.074417 2.247329 14 1 0 1.316486 1.180841 2.977820 15 1 0 -0.819323 0.237111 2.262812 16 6 0 -1.665052 -0.536855 -0.183851 17 1 0 -1.528849 -1.350248 -0.909040 18 1 0 -2.177751 -0.959136 0.687327 19 1 0 -2.334872 0.193539 -0.659004 20 1 0 0.090507 0.704478 -0.566133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380624 0.000000 3 C 2.490904 1.416439 0.000000 4 C 3.077542 2.469962 1.388108 0.000000 5 C 2.975371 2.949804 2.469916 1.416195 0.000000 6 C 2.353000 2.973266 3.076686 2.490027 1.380310 7 C 3.317370 4.158397 4.465675 3.846601 2.522119 8 H 3.167285 4.220183 4.852245 4.515864 3.334384 9 H 4.128542 5.040895 5.243149 4.495930 3.155041 10 H 3.956552 4.560498 4.755693 4.019714 2.659427 11 H 2.301154 3.100671 3.239791 2.837327 2.103976 12 H 3.906494 3.828300 3.295623 2.128099 1.093657 13 H 4.152008 3.403635 2.112442 1.089587 2.149877 14 H 3.418740 2.150439 1.089591 2.112107 3.402732 15 H 2.124478 1.093629 2.128028 3.295456 3.827220 16 C 1.508857 2.522657 3.848267 4.469136 4.164355 17 H 2.164443 3.329906 4.513449 4.851716 4.221968 18 H 2.165627 2.656936 4.021386 4.765370 4.577165 19 H 2.170876 3.163423 4.501847 5.245340 5.041402 20 H 1.076422 2.104306 2.836206 3.235766 3.097385 6 7 8 9 10 6 C 0.000000 7 C 1.508671 0.000000 8 H 2.163983 1.098048 0.000000 9 H 2.170381 1.099242 1.759322 0.000000 10 H 2.165698 1.095428 1.767550 1.779162 0.000000 11 H 1.076757 2.183712 2.631030 2.484893 3.081033 12 H 2.124310 2.701726 3.626205 3.276361 2.406650 13 H 3.417675 4.671846 5.445287 5.238469 4.696164 14 H 4.150947 5.528791 5.916218 6.309415 5.746346 15 H 3.902825 4.918763 4.846297 5.884608 5.196671 16 C 3.320302 3.713690 3.108653 4.547852 4.304559 17 H 3.169790 3.107060 2.276206 3.879746 3.702333 18 H 3.969297 4.317355 3.721438 5.268792 4.681160 19 H 4.122956 4.537757 3.867062 5.231730 5.249019 20 H 2.298103 3.358008 3.303456 3.921035 4.202921 11 12 13 14 15 11 H 0.000000 12 H 3.006585 0.000000 13 H 3.779646 2.441886 0.000000 14 H 4.295121 4.088715 2.358968 0.000000 15 H 4.130323 4.561554 4.090213 2.442036 0.000000 16 C 3.360892 4.928059 5.533134 4.672923 2.701933 17 H 3.310613 4.848959 5.915952 5.441510 3.617151 18 H 4.212090 5.220274 5.757946 4.694204 2.399685 19 H 3.913353 5.888190 6.312600 5.247254 3.291777 20 H 1.754888 4.127848 4.290293 3.780152 3.008181 16 17 18 19 20 16 C 0.000000 17 H 1.098207 0.000000 18 H 1.095506 1.767041 0.000000 19 H 1.099048 1.759395 1.779313 0.000000 20 H 2.183811 2.638522 3.079573 2.480352 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): 2.1499784 2.1084984 1.1264350 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 351.3658299791 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000119 0.000603 0.001734 Rot= 1.000000 -0.000515 0.000165 -0.000057 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) = -311.984952576 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.017201834 0.009978105 0.006914014 2 6 -0.000200556 -0.000044163 -0.000186493 3 6 0.000013801 -0.000098113 -0.000034435 4 6 0.000217079 0.000122246 0.000121282 5 6 0.000015127 -0.000087290 -0.000069204 6 6 0.017338066 -0.009949388 -0.006557373 7 6 0.000121431 -0.000048350 -0.000109712 8 1 -0.000060476 -0.000018369 -0.000010287 9 1 -0.000015018 0.000000742 0.000023858 10 1 -0.000003985 -0.000015870 -0.000005881 11 1 -0.000079673 0.000027549 -0.000019104 12 1 -0.000074109 -0.000033522 0.000053306 13 1 -0.000033112 -0.000021638 0.000041958 14 1 -0.000040456 0.000066001 -0.000066098 15 1 -0.000064677 0.000079074 -0.000047198 16 6 0.000073230 -0.000236880 0.000087318 17 1 0.000003657 0.000016365 -0.000057252 18 1 -0.000018544 0.000003621 -0.000017133 19 1 0.000033456 0.000057570 0.000037208 20 1 -0.000023405 0.000202308 -0.000098774 ------------------------------------------------------------------- Cartesian Forces: Max 0.017338066 RMS 0.003843290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020452660 RMS 0.002292051 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 1 2 3 DE= -3.60D-05 DEPred=-4.25D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.6834D+00 3.6516D-01 Trust test= 8.47D-01 RLast= 1.22D-01 DXMaxT set to 1.60D+00 ITU= 1 1 0 Eigenvalues --- 0.00101 0.00355 0.00799 0.00894 0.01784 Eigenvalues --- 0.02052 0.02289 0.02476 0.02714 0.03611 Eigenvalues --- 0.04336 0.06791 0.06814 0.06892 0.06983 Eigenvalues --- 0.09799 0.11542 0.12752 0.13747 0.13959 Eigenvalues --- 0.15037 0.15191 0.15761 0.15914 0.16015 Eigenvalues --- 0.16205 0.16329 0.16416 0.20848 0.21424 Eigenvalues --- 0.21998 0.24221 0.26376 0.27939 0.29304 Eigenvalues --- 0.30426 0.32183 0.33805 0.34098 0.34129 Eigenvalues --- 0.34197 0.34278 0.34444 0.34561 0.34825 Eigenvalues --- 0.35008 0.35074 0.35162 0.35487 0.42281 Eigenvalues --- 0.50678 0.55120 0.915671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.00374079D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77765 0.22235 Iteration 1 RMS(Cart)= 0.00973627 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60900 -0.00058 -0.00080 0.00071 -0.00009 2.60891 R2 4.44653 0.02045 0.00000 0.00000 0.00000 4.44653 R3 2.85133 -0.00003 0.00005 0.00010 0.00015 2.85148 R4 2.03414 0.00018 0.00028 0.00010 0.00039 2.03453 R5 2.67668 0.00025 0.00013 -0.00017 -0.00005 2.67663 R6 2.06666 0.00000 0.00009 0.00001 0.00009 2.06675 R7 2.62314 0.00068 -0.00075 0.00130 0.00055 2.62369 R8 2.05903 -0.00003 -0.00003 0.00001 -0.00002 2.05901 R9 2.67622 0.00062 0.00006 0.00005 0.00011 2.67633 R10 2.05902 -0.00000 0.00001 -0.00002 -0.00001 2.05901 R11 2.60841 0.00009 -0.00031 0.00002 -0.00028 2.60812 R12 2.06671 0.00000 0.00000 -0.00004 -0.00004 2.06667 R13 2.85098 0.00012 -0.00007 0.00029 0.00021 2.85119 R14 2.03478 0.00004 0.00012 -0.00005 0.00007 2.03485 R15 2.07501 0.00006 0.00005 0.00006 0.00011 2.07512 R16 2.07727 -0.00003 -0.00000 -0.00008 -0.00008 2.07719 R17 2.07006 0.00001 0.00004 -0.00004 0.00001 2.07006 R18 2.07531 0.00003 0.00002 -0.00007 -0.00004 2.07527 R19 2.07021 -0.00001 0.00003 -0.00011 -0.00008 2.07012 R20 2.07690 0.00000 0.00005 0.00006 0.00011 2.07701 A1 2.12174 0.00003 -0.00009 -0.00081 -0.00090 2.12083 A2 2.04730 -0.00006 0.00003 0.00095 0.00097 2.04827 A3 1.99389 0.00003 -0.00007 -0.00051 -0.00058 1.99331 A4 2.19699 0.00056 0.00065 0.00035 0.00100 2.19799 A5 2.05707 -0.00028 -0.00021 -0.00043 -0.00064 2.05643 A6 2.01314 -0.00024 -0.00079 0.00030 -0.00048 2.01266 A7 2.15462 0.00165 0.00043 -0.00005 0.00038 2.15500 A8 2.05281 -0.00082 -0.00052 -0.00020 -0.00072 2.05209 A9 2.03228 -0.00079 -0.00027 0.00043 0.00017 2.03245 A10 2.15487 0.00173 0.00017 -0.00069 -0.00053 2.15435 A11 2.03281 -0.00091 -0.00044 0.00051 0.00007 2.03288 A12 2.05228 -0.00080 0.00009 0.00046 0.00055 2.05283 A13 2.19639 0.00106 -0.00049 -0.00069 -0.00118 2.19521 A14 2.01354 -0.00052 -0.00030 0.00113 0.00083 2.01437 A15 2.05722 -0.00049 0.00083 -0.00045 0.00038 2.05760 A16 2.12159 -0.00002 0.00073 -0.00016 0.00057 2.12216 A17 2.04678 0.00006 -0.00036 -0.00022 -0.00058 2.04620 A18 1.99360 -0.00005 -0.00033 0.00047 0.00014 1.99374 A19 1.94174 0.00001 0.00003 0.00025 0.00028 1.94203 A20 1.94945 -0.00001 0.00019 -0.00079 -0.00059 1.94886 A21 1.94696 0.00002 -0.00008 0.00035 0.00027 1.94723 A22 1.85685 0.00000 0.00015 -0.00015 0.00000 1.85685 A23 1.87412 -0.00002 -0.00015 0.00031 0.00016 1.87428 A24 1.89060 -0.00001 -0.00015 0.00004 -0.00011 1.89049 A25 1.94199 0.00001 -0.00009 -0.00015 -0.00024 1.94175 A26 1.94654 0.00006 0.00006 0.00040 0.00046 1.94700 A27 1.95013 -0.00012 0.00012 -0.00086 -0.00074 1.94939 A28 1.87304 0.00001 0.00004 0.00058 0.00062 1.87366 A29 1.85701 0.00003 0.00009 -0.00006 0.00003 1.85704 A30 1.89098 0.00001 -0.00023 0.00013 -0.00010 1.89089 D1 2.86097 -0.00008 -0.00311 -0.00531 -0.00842 2.85255 D2 -0.07988 -0.00025 -0.00091 -0.00671 -0.00762 -0.08750 D3 -0.81728 -0.00007 -0.00342 -0.00619 -0.00961 -0.82688 D4 2.52506 -0.00024 -0.00121 -0.00759 -0.00880 2.51625 D5 -2.37875 -0.00007 -0.00735 -0.00169 -0.00904 -2.38779 D6 -0.28790 -0.00000 -0.00732 -0.00079 -0.00811 -0.29601 D7 1.83150 -0.00003 -0.00748 -0.00095 -0.00843 1.82307 D8 1.28441 -0.00005 -0.00708 -0.00125 -0.00833 1.27608 D9 -2.90792 0.00002 -0.00705 -0.00035 -0.00740 -2.91533 D10 -0.78852 -0.00002 -0.00721 -0.00051 -0.00772 -0.79624 D11 -0.64801 -0.00031 0.00189 -0.00174 0.00015 -0.64786 D12 2.81769 -0.00028 0.00325 -0.00248 0.00077 2.81846 D13 2.29727 -0.00016 -0.00021 -0.00045 -0.00066 2.29661 D14 -0.52022 -0.00012 0.00116 -0.00119 -0.00003 -0.52025 D15 -0.00216 0.00001 0.00232 0.00479 0.00711 0.00495 D16 -2.82393 0.00007 0.00299 0.00368 0.00667 -2.81725 D17 2.81883 -0.00005 0.00092 0.00542 0.00634 2.82517 D18 -0.00294 0.00002 0.00160 0.00431 0.00591 0.00296 D19 0.64772 0.00029 -0.00064 0.00108 0.00043 0.64815 D20 -2.29724 0.00011 -0.00101 0.00117 0.00016 -2.29707 D21 -2.81701 0.00021 -0.00141 0.00220 0.00079 -2.81622 D22 0.52123 0.00003 -0.00177 0.00229 0.00052 0.52174 D23 -2.85437 -0.00018 -0.00476 -0.00225 -0.00701 -2.86138 D24 0.82591 -0.00016 -0.00474 -0.00257 -0.00731 0.81860 D25 0.08618 0.00000 -0.00451 -0.00219 -0.00669 0.07948 D26 -2.51673 0.00003 -0.00449 -0.00251 -0.00699 -2.52372 D27 2.40004 -0.00001 0.00645 -0.00334 0.00311 2.40315 D28 -1.81102 -0.00001 0.00679 -0.00388 0.00291 -1.80811 D29 0.30772 -0.00000 0.00667 -0.00414 0.00253 0.31025 D30 -1.26516 -0.00000 0.00641 -0.00322 0.00319 -1.26197 D31 0.80696 -0.00000 0.00675 -0.00376 0.00299 0.80995 D32 2.92570 0.00000 0.00663 -0.00402 0.00261 2.92831 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.030786 0.001800 NO RMS Displacement 0.009739 0.001200 NO Predicted change in Energy=-4.203859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343330 0.082112 0.196685 2 6 0 -0.039234 0.395186 1.506454 3 6 0 1.253386 0.667812 2.017371 4 6 0 2.398856 0.006622 1.595025 5 6 0 2.395149 -1.005812 0.604704 6 6 0 1.602584 -1.026575 -0.525008 7 6 0 1.404056 -2.288321 -1.328136 8 1 0 0.355640 -2.405712 -1.632902 9 1 0 1.996789 -2.277581 -2.253767 10 1 0 1.679561 -3.179134 -0.753230 11 1 0 1.546123 -0.120551 -1.104161 12 1 0 2.941335 -1.917322 0.863293 13 1 0 3.264531 0.065373 2.254074 14 1 0 1.318864 1.191467 2.970619 15 1 0 -0.819494 0.253403 2.259597 16 6 0 -1.664310 -0.543288 -0.178514 17 1 0 -1.528307 -1.354586 -0.906051 18 1 0 -2.170528 -0.968976 0.694738 19 1 0 -2.339713 0.185239 -0.648744 20 1 0 0.086546 0.700740 -0.572489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380574 0.000000 3 C 2.491475 1.416414 0.000000 4 C 3.079065 2.470447 1.388398 0.000000 5 C 2.974782 2.949944 2.469873 1.416253 0.000000 6 C 2.353000 2.973854 3.075156 2.489194 1.380159 7 C 3.316231 4.161634 4.466973 3.847241 2.522492 8 H 3.166263 4.225697 4.855615 4.518142 3.335596 9 H 4.129046 5.042651 5.241241 4.493600 3.153877 10 H 3.953499 4.564668 4.759922 4.022528 2.660711 11 H 2.302890 3.097523 3.232828 2.833537 2.103509 12 H 3.902707 3.826897 3.296056 2.128679 1.093635 13 H 4.153286 3.403318 2.112738 1.089582 2.150275 14 H 3.418811 2.149947 1.089579 2.112463 3.403525 15 H 2.124071 1.093678 2.127731 3.295502 3.828606 16 C 1.508936 2.522048 3.847289 4.467344 4.160116 17 H 2.164324 3.331549 4.513791 4.850864 4.218712 18 H 2.165986 2.657486 4.018908 4.758317 4.566713 19 H 2.170468 3.159298 4.500157 5.245993 5.040700 20 H 1.076626 2.105039 2.840771 3.244487 3.102862 6 7 8 9 10 6 C 0.000000 7 C 1.508784 0.000000 8 H 2.164328 1.098107 0.000000 9 H 2.170028 1.099200 1.759335 0.000000 10 H 2.165992 1.095431 1.767703 1.779057 0.000000 11 H 1.076795 2.183936 2.630358 2.485452 3.081541 12 H 2.124397 2.702449 3.627028 3.276892 2.407777 13 H 3.417267 4.672630 5.447613 5.236147 4.699237 14 H 4.149653 5.531318 5.921141 6.307780 5.753200 15 H 3.906255 4.927105 4.858331 5.891331 5.206219 16 C 3.320575 3.712363 3.108708 4.551713 4.296447 17 H 3.171004 3.106247 2.276497 3.885172 3.693610 18 H 3.965787 4.313970 3.723392 5.269977 4.669539 19 H 4.126198 4.538268 3.866074 5.238972 5.242566 20 H 2.298748 3.352808 3.293469 3.917412 4.198070 11 12 13 14 15 11 H 0.000000 12 H 3.007637 0.000000 13 H 3.776934 2.443318 0.000000 14 H 4.286825 4.091186 2.359480 0.000000 15 H 4.129268 4.561309 4.088354 2.440920 0.000000 16 C 3.367849 4.917854 5.530047 4.671803 2.700522 17 H 3.318767 4.839933 5.913879 5.442181 3.620687 18 H 4.215371 5.201817 5.748153 4.692867 2.401726 19 H 3.924364 5.881878 6.312549 5.243803 3.282402 20 H 1.757145 4.131045 4.300318 3.783257 3.006947 16 17 18 19 20 16 C 0.000000 17 H 1.098185 0.000000 18 H 1.095462 1.767390 0.000000 19 H 1.099108 1.759445 1.779264 0.000000 20 H 2.183649 2.635030 3.080292 2.481591 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): 2.1503351 2.1084950 1.1266061 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 351.3665380447 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000511 -0.000159 -0.000370 Rot= 1.000000 0.000113 -0.000013 0.000034 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) = -311.984955767 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.017337662 0.009786127 0.006541220 2 6 -0.000062359 0.000032036 -0.000121458 3 6 0.000184541 -0.000005010 0.000012065 4 6 -0.000114183 0.000066635 0.000064575 5 6 0.000056892 -0.000102928 0.000091138 6 6 0.017217415 -0.009864630 -0.006418707 7 6 -0.000029404 0.000012385 -0.000040893 8 1 -0.000011291 -0.000018367 0.000000910 9 1 -0.000000329 -0.000001704 0.000013386 10 1 -0.000003538 0.000006201 0.000008851 11 1 0.000013603 0.000067064 -0.000033196 12 1 0.000040751 0.000015229 -0.000014463 13 1 -0.000011222 0.000056103 -0.000015588 14 1 -0.000010298 -0.000030687 0.000008754 15 1 0.000019164 -0.000051399 -0.000001171 16 6 -0.000004765 0.000038254 -0.000001823 17 1 0.000002300 0.000010980 -0.000007009 18 1 -0.000001924 -0.000005675 -0.000006174 19 1 -0.000029898 0.000004449 -0.000002857 20 1 0.000082208 -0.000015064 -0.000077559 ------------------------------------------------------------------- Cartesian Forces: Max 0.017337662 RMS 0.003817139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020297472 RMS 0.002272846 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 1 2 3 4 DE= -3.19D-06 DEPred=-4.20D-06 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 2.6834D+00 1.0087D-01 Trust test= 7.59D-01 RLast= 3.36D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00342 0.00856 0.01085 0.01799 Eigenvalues --- 0.02051 0.02268 0.02500 0.02727 0.03614 Eigenvalues --- 0.04347 0.06787 0.06818 0.06920 0.06959 Eigenvalues --- 0.09862 0.11547 0.12774 0.13777 0.13878 Eigenvalues --- 0.15025 0.15184 0.15744 0.15909 0.16011 Eigenvalues --- 0.16201 0.16342 0.16416 0.20904 0.21584 Eigenvalues --- 0.22165 0.24211 0.26416 0.27946 0.29326 Eigenvalues --- 0.30202 0.32397 0.33780 0.34097 0.34129 Eigenvalues --- 0.34186 0.34274 0.34420 0.34529 0.34949 Eigenvalues --- 0.35034 0.35078 0.35163 0.35667 0.42388 Eigenvalues --- 0.50668 0.54811 0.925871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.80042305D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58600 0.24085 0.17315 Iteration 1 RMS(Cart)= 0.00330595 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 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 2.60891 -0.00016 -0.00059 0.00011 -0.00048 2.60843 R2 4.44653 0.02030 -0.00000 0.00000 -0.00000 4.44653 R3 2.85148 0.00001 -0.00002 0.00004 0.00002 2.85149 R4 2.03453 0.00008 0.00006 0.00013 0.00019 2.03472 R5 2.67663 0.00042 0.00012 -0.00003 0.00009 2.67672 R6 2.06675 -0.00001 0.00003 -0.00005 -0.00002 2.06673 R7 2.62369 0.00044 -0.00081 0.00052 -0.00029 2.62340 R8 2.05901 -0.00001 -0.00001 -0.00001 -0.00002 2.05898 R9 2.67633 0.00035 -0.00000 0.00013 0.00013 2.67646 R10 2.05901 -0.00002 0.00001 -0.00003 -0.00002 2.05899 R11 2.60812 -0.00002 -0.00012 0.00048 0.00036 2.60848 R12 2.06667 0.00000 0.00002 0.00001 0.00003 2.06670 R13 2.85119 0.00002 -0.00014 0.00026 0.00011 2.85130 R14 2.03485 0.00007 0.00006 0.00009 0.00015 2.03500 R15 2.07512 0.00001 -0.00001 -0.00000 -0.00001 2.07511 R16 2.07719 -0.00001 0.00003 -0.00002 0.00002 2.07720 R17 2.07006 -0.00000 0.00003 -0.00005 -0.00002 2.07004 R18 2.07527 -0.00000 0.00004 -0.00006 -0.00003 2.07524 R19 2.07012 -0.00000 0.00006 -0.00008 -0.00002 2.07010 R20 2.07701 0.00002 -0.00001 0.00006 0.00005 2.07706 A1 2.12083 -0.00000 0.00030 0.00004 0.00034 2.12118 A2 2.04827 0.00002 -0.00038 0.00027 -0.00012 2.04816 A3 1.99331 -0.00001 0.00018 -0.00022 -0.00004 1.99327 A4 2.19799 0.00093 0.00009 -0.00041 -0.00031 2.19768 A5 2.05643 -0.00044 0.00010 0.00001 0.00011 2.05654 A6 2.01266 -0.00045 -0.00041 0.00057 0.00016 2.01282 A7 2.15500 0.00176 0.00018 -0.00018 0.00000 2.15500 A8 2.05209 -0.00083 -0.00011 0.00020 0.00009 2.05218 A9 2.03245 -0.00088 -0.00028 0.00030 0.00002 2.03247 A10 2.15435 0.00169 0.00035 -0.00028 0.00007 2.15442 A11 2.03288 -0.00088 -0.00037 0.00027 -0.00010 2.03278 A12 2.05283 -0.00077 -0.00016 0.00025 0.00009 2.05291 A13 2.19521 0.00071 0.00011 0.00007 0.00018 2.19539 A14 2.01437 -0.00036 -0.00058 0.00043 -0.00015 2.01423 A15 2.05760 -0.00031 0.00049 -0.00044 0.00005 2.05765 A16 2.12216 0.00006 0.00033 -0.00022 0.00011 2.12228 A17 2.04620 -0.00004 -0.00004 0.00022 0.00018 2.04638 A18 1.99374 -0.00001 -0.00031 0.00007 -0.00024 1.99350 A19 1.94203 0.00002 -0.00009 0.00003 -0.00007 1.94196 A20 1.94886 -0.00000 0.00040 -0.00040 -0.00001 1.94885 A21 1.94723 -0.00002 -0.00017 0.00020 0.00003 1.94725 A22 1.85685 0.00000 0.00012 -0.00003 0.00009 1.85694 A23 1.87428 -0.00001 -0.00018 0.00022 0.00004 1.87432 A24 1.89049 0.00001 -0.00007 -0.00001 -0.00008 1.89040 A25 1.94175 -0.00001 0.00003 -0.00008 -0.00005 1.94170 A26 1.94700 0.00001 -0.00014 0.00028 0.00014 1.94713 A27 1.94939 0.00003 0.00040 -0.00051 -0.00011 1.94928 A28 1.87366 0.00000 -0.00023 0.00038 0.00016 1.87382 A29 1.85704 -0.00001 0.00006 -0.00003 0.00003 1.85706 A30 1.89089 -0.00001 -0.00014 -0.00002 -0.00015 1.89073 D1 2.85255 0.00015 0.00106 0.00119 0.00225 2.85480 D2 -0.08750 -0.00003 0.00244 0.00006 0.00251 -0.08499 D3 -0.82688 0.00015 0.00132 0.00131 0.00262 -0.82426 D4 2.51625 -0.00003 0.00270 0.00018 0.00288 2.51913 D5 -2.38779 -0.00000 -0.00198 -0.00316 -0.00513 -2.39292 D6 -0.29601 -0.00001 -0.00234 -0.00254 -0.00488 -0.30089 D7 1.82307 -0.00000 -0.00234 -0.00272 -0.00506 1.81802 D8 1.27608 -0.00001 -0.00206 -0.00341 -0.00547 1.27061 D9 -2.91533 -0.00002 -0.00242 -0.00279 -0.00521 -2.92054 D10 -0.79624 -0.00001 -0.00242 -0.00297 -0.00539 -0.80163 D11 -0.64786 -0.00024 0.00141 -0.00122 0.00019 -0.64767 D12 2.81846 -0.00021 0.00221 -0.00245 -0.00024 2.81822 D13 2.29661 -0.00007 0.00011 -0.00018 -0.00007 2.29655 D14 -0.52025 -0.00003 0.00091 -0.00141 -0.00049 -0.52075 D15 0.00495 -0.00001 -0.00114 -0.00113 -0.00227 0.00268 D16 -2.81725 -0.00000 -0.00043 -0.00205 -0.00249 -2.81974 D17 2.82517 -0.00004 -0.00191 0.00007 -0.00184 2.82333 D18 0.00296 -0.00003 -0.00120 -0.00085 -0.00206 0.00091 D19 0.64815 0.00025 -0.00068 0.00103 0.00036 0.64851 D20 -2.29707 0.00006 -0.00085 0.00074 -0.00011 -2.29718 D21 -2.81622 0.00023 -0.00142 0.00197 0.00054 -2.81567 D22 0.52174 0.00004 -0.00160 0.00168 0.00008 0.52182 D23 -2.86138 -0.00007 -0.00080 0.00245 0.00164 -2.85974 D24 0.81860 -0.00009 -0.00067 0.00227 0.00160 0.82020 D25 0.07948 0.00013 -0.00074 0.00283 0.00210 0.08158 D26 -2.52372 0.00011 -0.00060 0.00265 0.00205 -2.52167 D27 2.40315 -0.00001 0.00373 -0.00126 0.00247 2.40563 D28 -1.80811 0.00001 0.00408 -0.00154 0.00254 -1.80557 D29 0.31025 -0.00000 0.00415 -0.00170 0.00244 0.31269 D30 -1.26197 -0.00001 0.00367 -0.00104 0.00263 -1.25934 D31 0.80995 0.00001 0.00402 -0.00132 0.00270 0.81265 D32 2.92831 0.00000 0.00408 -0.00148 0.00260 2.93091 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011555 0.001800 NO RMS Displacement 0.003306 0.001200 NO Predicted change in Energy=-6.767539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343241 0.082175 0.197150 2 6 0 -0.039558 0.393535 1.507156 3 6 0 1.252930 0.667049 2.018057 4 6 0 2.399004 0.008212 1.594186 5 6 0 2.396018 -1.004449 0.603996 6 6 0 1.602171 -1.027089 -0.525010 7 6 0 1.403440 -2.289913 -1.326503 8 1 0 0.355224 -2.406870 -1.632099 9 1 0 1.997158 -2.281027 -2.251532 10 1 0 1.677694 -3.180098 -0.750047 11 1 0 1.544407 -0.121825 -1.105372 12 1 0 2.944615 -1.914673 0.862072 13 1 0 3.265517 0.069081 2.251919 14 1 0 1.318168 1.189512 2.971960 15 1 0 -0.819426 0.249314 2.260224 16 6 0 -1.664401 -0.541795 -0.179832 17 1 0 -1.528895 -1.348829 -0.912166 18 1 0 -2.169436 -0.972552 0.691602 19 1 0 -2.340736 0.189125 -0.645047 20 1 0 0.087854 0.701211 -0.571156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380320 0.000000 3 C 2.491093 1.416459 0.000000 4 C 3.078488 2.470351 1.388243 0.000000 5 C 2.974864 2.949930 2.469843 1.416321 0.000000 6 C 2.353000 2.973742 3.075591 2.489534 1.380348 7 C 3.316507 4.160860 4.466806 3.847460 2.522787 8 H 3.166916 4.225286 4.855770 4.518692 3.336428 9 H 4.130162 5.042740 5.241605 4.493511 3.153218 10 H 3.952693 4.562320 4.758504 4.022566 2.661366 11 H 2.302476 3.098362 3.234670 2.834583 2.103855 12 H 3.903784 3.827434 3.295966 2.128655 1.093650 13 H 4.152756 3.403449 2.112525 1.089570 2.150382 14 H 3.418486 2.150035 1.089566 2.112330 3.403304 15 H 2.123903 1.093666 2.127865 3.295456 3.828067 16 C 1.508946 2.522079 3.847446 4.467763 4.161182 17 H 2.164285 3.332727 4.515365 4.853014 4.221645 18 H 2.166084 2.658515 4.019995 4.758907 4.566405 19 H 2.170419 3.157400 4.498329 5.245190 5.041980 20 H 1.076728 2.104823 2.839471 3.241970 3.101271 6 7 8 9 10 6 C 0.000000 7 C 1.508844 0.000000 8 H 2.164329 1.098101 0.000000 9 H 2.170082 1.099209 1.759398 0.000000 10 H 2.166055 1.095420 1.767717 1.779001 0.000000 11 H 1.076875 2.183890 2.629264 2.486125 3.081729 12 H 2.124608 2.702940 3.628787 3.275122 2.409422 13 H 3.417549 4.673038 5.448462 5.235725 4.700015 14 H 4.150033 5.530864 5.921029 6.307974 5.751181 15 H 3.905235 4.924776 4.856470 5.889968 5.201750 16 C 3.320414 3.712468 3.109095 4.552350 4.295974 17 H 3.171274 3.107394 2.277643 3.885350 3.696219 18 H 3.963349 4.309713 3.718973 5.266370 4.663906 19 H 4.127965 4.541901 3.870615 5.244022 5.245042 20 H 2.298327 3.353825 3.295035 3.919547 4.198113 11 12 13 14 15 11 H 0.000000 12 H 3.007611 0.000000 13 H 3.777575 2.443345 0.000000 14 H 4.288989 4.090590 2.359236 0.000000 15 H 4.129490 4.561324 4.088926 2.441280 0.000000 16 C 3.365925 4.920711 5.530884 4.671931 2.700687 17 H 3.314823 4.845657 5.916780 5.443838 3.622356 18 H 4.212539 5.202900 5.749635 4.694458 2.403343 19 H 3.924655 5.884922 6.311647 5.241287 3.280031 20 H 1.756224 4.130143 4.297311 3.782299 3.007338 16 17 18 19 20 16 C 0.000000 17 H 1.098171 0.000000 18 H 1.095449 1.767469 0.000000 19 H 1.099135 1.759472 1.779176 0.000000 20 H 2.183712 2.633026 3.080811 2.483090 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): 2.1503684 2.1083723 1.1265455 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 351.3640545641 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000135 -0.000079 0.000015 Rot= 1.000000 0.000044 -0.000002 -0.000003 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) = -311.984956406 A.U. after 9 cycles NFock= 9 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 -0.017315054 0.009839096 0.006346466 2 6 -0.000032217 0.000006717 0.000061969 3 6 0.000072002 0.000026609 0.000007121 4 6 -0.000011143 0.000040421 0.000028834 5 6 0.000008370 -0.000059382 -0.000074255 6 6 0.017284906 -0.009880123 -0.006373261 7 6 0.000029136 0.000021816 -0.000021907 8 1 -0.000003244 -0.000013307 0.000006456 9 1 -0.000008953 -0.000000349 0.000001198 10 1 -0.000000106 0.000001671 0.000012640 11 1 0.000011594 0.000005428 0.000010133 12 1 -0.000013030 0.000000175 0.000002386 13 1 -0.000009679 0.000000737 0.000004856 14 1 -0.000005929 0.000004051 -0.000001715 15 1 0.000002695 -0.000013441 0.000002064 16 6 0.000020987 0.000003679 -0.000010908 17 1 -0.000007635 0.000010134 -0.000001503 18 1 0.000003362 -0.000000407 0.000001530 19 1 -0.000012804 0.000003812 -0.000005063 20 1 -0.000013259 0.000002662 0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.017315054 RMS 0.003816470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020362557 RMS 0.002279878 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 1 2 3 4 5 DE= -6.39D-07 DEPred=-6.77D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.62D-02 DXMaxT set to 1.60D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00112 0.00301 0.00822 0.01067 0.01840 Eigenvalues --- 0.02054 0.02300 0.02513 0.02727 0.03608 Eigenvalues --- 0.04350 0.06788 0.06818 0.06893 0.06950 Eigenvalues --- 0.09777 0.11547 0.12771 0.13661 0.13822 Eigenvalues --- 0.15004 0.15184 0.15737 0.15905 0.16026 Eigenvalues --- 0.16214 0.16362 0.16419 0.20827 0.21672 Eigenvalues --- 0.22150 0.24164 0.26429 0.27914 0.29751 Eigenvalues --- 0.31893 0.32412 0.33863 0.34082 0.34127 Eigenvalues --- 0.34199 0.34279 0.34457 0.34636 0.34838 Eigenvalues --- 0.35072 0.35076 0.35158 0.37460 0.42348 Eigenvalues --- 0.50673 0.54416 0.924041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.05069290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21300 -0.09852 -0.06402 -0.05046 Iteration 1 RMS(Cart)= 0.00099529 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.00003 0.00007 -0.00006 0.00001 2.60844 R2 4.44653 0.02036 -0.00000 0.00000 0.00000 4.44653 R3 2.85149 -0.00001 0.00001 -0.00003 -0.00002 2.85147 R4 2.03472 -0.00001 0.00002 0.00002 0.00004 2.03476 R5 2.67672 0.00037 -0.00002 0.00023 0.00021 2.67693 R6 2.06673 0.00000 -0.00001 0.00001 0.00000 2.06673 R7 2.62340 0.00055 0.00017 -0.00032 -0.00015 2.62325 R8 2.05898 0.00000 -0.00000 -0.00001 -0.00001 2.05898 R9 2.67646 0.00036 0.00003 0.00021 0.00024 2.67670 R10 2.05899 -0.00000 -0.00001 -0.00001 -0.00002 2.05897 R11 2.60848 -0.00017 0.00011 -0.00035 -0.00023 2.60825 R12 2.06670 -0.00001 0.00000 -0.00001 -0.00001 2.06669 R13 2.85130 -0.00001 0.00006 -0.00010 -0.00004 2.85126 R14 2.03500 -0.00000 0.00001 0.00002 0.00004 2.03503 R15 2.07511 0.00000 -0.00000 0.00002 0.00002 2.07513 R16 2.07720 -0.00001 -0.00001 -0.00002 -0.00002 2.07718 R17 2.07004 0.00000 -0.00001 0.00001 0.00000 2.07004 R18 2.07524 -0.00001 -0.00002 0.00000 -0.00001 2.07523 R19 2.07010 0.00000 -0.00002 0.00001 -0.00001 2.07009 R20 2.07706 0.00001 0.00001 0.00003 0.00005 2.07711 A1 2.12118 0.00001 -0.00001 0.00016 0.00016 2.12133 A2 2.04816 -0.00000 0.00008 -0.00008 0.00000 2.04816 A3 1.99327 -0.00001 -0.00006 -0.00011 -0.00017 1.99311 A4 2.19768 0.00085 -0.00010 -0.00009 -0.00019 2.19749 A5 2.05654 -0.00038 -0.00000 0.00010 0.00010 2.05664 A6 2.01282 -0.00042 0.00016 -0.00010 0.00005 2.01287 A7 2.15500 0.00171 -0.00005 -0.00005 -0.00011 2.15489 A8 2.05218 -0.00081 0.00006 -0.00003 0.00003 2.05221 A9 2.03247 -0.00086 0.00009 -0.00002 0.00007 2.03254 A10 2.15442 0.00171 -0.00008 0.00005 -0.00004 2.15438 A11 2.03278 -0.00086 0.00009 -0.00012 -0.00004 2.03274 A12 2.05291 -0.00081 0.00006 0.00001 0.00007 2.05298 A13 2.19539 0.00082 0.00001 -0.00008 -0.00007 2.19532 A14 2.01423 -0.00040 0.00013 -0.00015 -0.00002 2.01421 A15 2.05765 -0.00038 -0.00013 0.00017 0.00003 2.05768 A16 2.12228 -0.00002 -0.00008 0.00010 0.00002 2.12230 A17 2.04638 -0.00000 0.00005 -0.00008 -0.00003 2.04636 A18 1.99350 0.00002 0.00004 -0.00003 0.00001 1.99351 A19 1.94196 0.00001 0.00001 0.00003 0.00004 1.94200 A20 1.94885 0.00001 -0.00011 0.00013 0.00002 1.94887 A21 1.94725 -0.00002 0.00005 -0.00017 -0.00012 1.94713 A22 1.85694 -0.00000 -0.00001 0.00002 0.00001 1.85695 A23 1.87432 -0.00000 0.00006 -0.00012 -0.00006 1.87426 A24 1.89040 0.00001 0.00000 0.00011 0.00012 1.89052 A25 1.94170 0.00001 -0.00002 0.00006 0.00004 1.94173 A26 1.94713 -0.00001 0.00007 -0.00004 0.00003 1.94716 A27 1.94928 0.00001 -0.00013 0.00011 -0.00003 1.94925 A28 1.87382 0.00000 0.00010 -0.00003 0.00007 1.87389 A29 1.85706 -0.00001 -0.00001 -0.00008 -0.00009 1.85697 A30 1.89073 -0.00000 0.00001 -0.00002 -0.00002 1.89072 D1 2.85480 0.00010 0.00022 0.00057 0.00079 2.85559 D2 -0.08499 -0.00009 -0.00013 0.00115 0.00102 -0.08397 D3 -0.82426 0.00009 0.00023 0.00049 0.00072 -0.82354 D4 2.51913 -0.00010 -0.00012 0.00106 0.00095 2.52008 D5 -2.39292 -0.00001 -0.00046 -0.00063 -0.00110 -2.39402 D6 -0.30089 -0.00001 -0.00031 -0.00066 -0.00097 -0.30186 D7 1.81802 -0.00001 -0.00034 -0.00065 -0.00099 1.81703 D8 1.27061 0.00000 -0.00051 -0.00056 -0.00107 1.26954 D9 -2.92054 0.00000 -0.00036 -0.00058 -0.00094 -2.92148 D10 -0.80163 0.00000 -0.00040 -0.00057 -0.00096 -0.80260 D11 -0.64767 -0.00029 -0.00037 -0.00025 -0.00062 -0.64830 D12 2.81822 -0.00024 -0.00070 0.00009 -0.00061 2.81761 D13 2.29655 -0.00010 -0.00004 -0.00080 -0.00084 2.29571 D14 -0.52075 -0.00006 -0.00037 -0.00045 -0.00082 -0.52157 D15 0.00268 -0.00001 -0.00020 0.00010 -0.00010 0.00258 D16 -2.81974 0.00003 -0.00044 0.00034 -0.00010 -2.81985 D17 2.82333 -0.00006 0.00012 -0.00025 -0.00012 2.82321 D18 0.00091 -0.00001 -0.00012 0.00000 -0.00012 0.00078 D19 0.64851 0.00025 0.00027 0.00008 0.00035 0.64886 D20 -2.29718 0.00008 0.00022 0.00042 0.00065 -2.29654 D21 -2.81567 0.00020 0.00053 -0.00019 0.00034 -2.81534 D22 0.52182 0.00003 0.00048 0.00015 0.00063 0.52245 D23 -2.85974 -0.00010 0.00063 -0.00095 -0.00033 -2.86006 D24 0.82020 -0.00010 0.00058 -0.00092 -0.00034 0.81986 D25 0.08158 0.00007 0.00070 -0.00133 -0.00063 0.08095 D26 -2.52167 0.00008 0.00066 -0.00130 -0.00065 -2.52232 D27 2.40563 -0.00001 -0.00058 -0.00130 -0.00189 2.40374 D28 -1.80557 0.00000 -0.00067 -0.00117 -0.00184 -1.80741 D29 0.31269 0.00000 -0.00070 -0.00105 -0.00176 0.31094 D30 -1.25934 -0.00002 -0.00053 -0.00135 -0.00188 -1.26123 D31 0.81265 -0.00001 -0.00062 -0.00122 -0.00183 0.81081 D32 2.93091 -0.00001 -0.00065 -0.00110 -0.00175 2.92916 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-8.826536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343221 0.082188 0.197200 2 6 0 -0.039605 0.393195 1.507312 3 6 0 1.252985 0.667153 2.018028 4 6 0 2.399018 0.008470 1.594074 5 6 0 2.395938 -1.004549 0.604068 6 6 0 1.602096 -1.027355 -0.524787 7 6 0 1.403503 -2.290205 -1.326234 8 1 0 0.354922 -2.408340 -1.630157 9 1 0 1.995713 -2.280463 -2.252208 10 1 0 1.679639 -3.180140 -0.750290 11 1 0 1.544156 -0.122087 -1.105159 12 1 0 2.944238 -1.914842 0.862505 13 1 0 3.265656 0.069718 2.251591 14 1 0 1.318252 1.189812 2.971818 15 1 0 -0.819212 0.248115 2.260486 16 6 0 -1.664415 -0.541378 -0.180281 17 1 0 -1.529056 -1.347501 -0.913634 18 1 0 -2.169331 -0.973126 0.690722 19 1 0 -2.340832 0.190096 -0.644562 20 1 0 0.088062 0.701336 -0.570937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380326 0.000000 3 C 2.491079 1.416571 0.000000 4 C 3.078403 2.470308 1.388162 0.000000 5 C 2.974816 2.949815 2.469861 1.416449 0.000000 6 C 2.353000 2.973646 3.075572 2.489496 1.380224 7 C 3.316647 4.160791 4.466846 3.847487 2.522679 8 H 3.166918 4.224685 4.855351 4.518292 3.335887 9 H 4.129447 5.042317 5.241661 4.493969 3.153800 10 H 3.953793 4.563035 4.758916 4.022534 2.660933 11 H 2.302186 3.098196 3.234499 2.834378 2.103742 12 H 3.903607 3.827026 3.295796 2.128752 1.093643 13 H 4.152670 3.403431 2.112422 1.089560 2.150532 14 H 3.418454 2.150152 1.089563 2.112298 3.403361 15 H 2.123970 1.093667 2.127999 3.295230 3.827542 16 C 1.508934 2.522183 3.847640 4.467904 4.161274 17 H 2.164294 3.333087 4.515886 4.853558 4.222158 18 H 2.166086 2.658832 4.020511 4.759138 4.566200 19 H 2.170405 3.157128 4.498054 5.245061 5.042147 20 H 1.076747 2.104844 2.839182 3.241582 3.101125 6 7 8 9 10 6 C 0.000000 7 C 1.508823 0.000000 8 H 2.164349 1.098110 0.000000 9 H 2.170069 1.099198 1.759402 0.000000 10 H 2.165951 1.095420 1.767687 1.779067 0.000000 11 H 1.076894 2.183895 2.629991 2.485601 3.081554 12 H 2.124513 2.702839 3.627873 3.276403 2.408588 13 H 3.417495 4.673081 5.448037 5.236441 4.699820 14 H 4.150018 5.530917 5.920547 6.308107 5.751623 15 H 3.904779 4.924235 4.855147 5.889136 5.202111 16 C 3.320385 3.712644 3.108924 4.551245 4.297752 17 H 3.171405 3.107866 2.277753 3.884095 3.698780 18 H 3.962835 4.309054 3.717280 5.264746 4.664975 19 H 4.128343 4.542754 3.871738 5.243454 5.247271 20 H 2.298435 3.354129 3.295944 3.918792 4.198945 11 12 13 14 15 11 H 0.000000 12 H 3.007641 0.000000 13 H 3.777317 2.443634 0.000000 14 H 4.288806 4.090466 2.359179 0.000000 15 H 4.129180 4.560295 4.088772 2.441626 0.000000 16 C 3.365432 4.920721 5.531098 4.672158 2.700929 17 H 3.314054 4.846329 5.917468 5.444434 3.622832 18 H 4.211822 5.202396 5.750037 4.695204 2.403833 19 H 3.924632 5.885064 6.311490 5.240853 3.279939 20 H 1.756026 4.129998 4.296826 3.781943 3.007576 16 17 18 19 20 16 C 0.000000 17 H 1.098163 0.000000 18 H 1.095442 1.767503 0.000000 19 H 1.099159 1.759427 1.779180 0.000000 20 H 2.183604 2.632536 3.080816 2.483206 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): 2.1503827 2.1083319 1.1265325 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 351.3644685387 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000053 -0.000006 -0.000060 Rot= 1.000000 0.000018 0.000017 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) = -311.984956535 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.017342010 0.009903167 0.006408090 2 6 -0.000023259 -0.000006471 -0.000005351 3 6 0.000019510 0.000006887 0.000006327 4 6 0.000001079 0.000008497 0.000009074 5 6 0.000022660 -0.000027984 0.000001209 6 6 0.017316816 -0.009868845 -0.006458885 7 6 0.000011663 0.000012245 -0.000014561 8 1 -0.000001579 -0.000010718 0.000004771 9 1 -0.000004625 -0.000005562 0.000004844 10 1 0.000000692 -0.000007219 0.000004277 11 1 0.000006951 -0.000014703 0.000017256 12 1 -0.000001099 0.000003245 0.000002208 13 1 0.000002059 -0.000003328 0.000001908 14 1 -0.000004190 0.000006236 -0.000000030 15 1 0.000000025 0.000002423 -0.000002478 16 6 0.000013518 -0.000000280 -0.000008545 17 1 -0.000003327 0.000001825 0.000000836 18 1 -0.000000441 -0.000003176 0.000002884 19 1 -0.000001882 0.000000039 0.000004842 20 1 -0.000012560 0.000003722 0.000021324 ------------------------------------------------------------------- Cartesian Forces: Max 0.017342010 RMS 0.003827249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020415811 RMS 0.002285797 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 1 2 3 4 5 6 DE= -1.29D-07 DEPred=-8.83D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.81D-03 DXMaxT set to 1.60D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00111 0.00189 0.00902 0.01069 0.01837 Eigenvalues --- 0.02053 0.02308 0.02514 0.02759 0.03567 Eigenvalues --- 0.04351 0.06764 0.06796 0.06825 0.06979 Eigenvalues --- 0.09727 0.11549 0.12586 0.13249 0.13907 Eigenvalues --- 0.15111 0.15237 0.15714 0.15879 0.16034 Eigenvalues --- 0.16203 0.16384 0.16426 0.20690 0.21689 Eigenvalues --- 0.22161 0.23825 0.26029 0.27967 0.29746 Eigenvalues --- 0.31938 0.33421 0.33866 0.34032 0.34114 Eigenvalues --- 0.34165 0.34283 0.34531 0.34638 0.34981 Eigenvalues --- 0.35076 0.35147 0.35438 0.37835 0.42617 Eigenvalues --- 0.50550 0.52769 0.929461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.06716888D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60555 -0.41335 -0.10326 -0.06510 -0.02384 Iteration 1 RMS(Cart)= 0.00097589 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000060 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 2.60844 -0.00012 -0.00001 -0.00001 -0.00002 2.60842 R2 4.44653 0.02042 0.00000 0.00000 -0.00000 4.44653 R3 2.85147 -0.00001 -0.00000 -0.00003 -0.00003 2.85144 R4 2.03476 -0.00002 0.00006 -0.00006 -0.00000 2.03476 R5 2.67693 0.00034 0.00013 -0.00004 0.00009 2.67702 R6 2.06673 -0.00000 -0.00000 0.00000 -0.00000 2.06673 R7 2.62325 0.00058 -0.00002 0.00000 -0.00002 2.62323 R8 2.05898 0.00000 -0.00001 0.00001 0.00000 2.05898 R9 2.67670 0.00033 0.00017 -0.00008 0.00010 2.67680 R10 2.05897 0.00000 -0.00002 0.00002 -0.00000 2.05897 R11 2.60825 -0.00011 -0.00007 0.00011 0.00004 2.60829 R12 2.06669 -0.00000 -0.00001 -0.00000 -0.00001 2.06668 R13 2.85126 0.00001 0.00002 0.00000 0.00003 2.85129 R14 2.03503 -0.00002 0.00004 -0.00008 -0.00004 2.03500 R15 2.07513 0.00000 0.00001 -0.00000 0.00001 2.07514 R16 2.07718 -0.00001 -0.00002 -0.00001 -0.00002 2.07716 R17 2.07004 0.00001 -0.00001 0.00003 0.00002 2.07007 R18 2.07523 -0.00000 -0.00002 0.00000 -0.00002 2.07521 R19 2.07009 0.00000 -0.00002 0.00002 -0.00000 2.07008 R20 2.07711 -0.00000 0.00004 -0.00002 0.00003 2.07714 A1 2.12133 -0.00000 0.00009 -0.00004 0.00005 2.12138 A2 2.04816 -0.00001 0.00006 -0.00015 -0.00009 2.04806 A3 1.99311 0.00001 -0.00015 0.00014 -0.00002 1.99309 A4 2.19749 0.00084 -0.00015 0.00005 -0.00011 2.19739 A5 2.05664 -0.00038 0.00005 -0.00000 0.00005 2.05668 A6 2.01287 -0.00042 0.00010 -0.00004 0.00006 2.01294 A7 2.15489 0.00171 -0.00008 0.00005 -0.00003 2.15486 A8 2.05221 -0.00081 0.00003 -0.00004 -0.00001 2.05220 A9 2.03254 -0.00086 0.00009 -0.00003 0.00006 2.03261 A10 2.15438 0.00171 -0.00007 0.00009 0.00001 2.15439 A11 2.03274 -0.00086 0.00001 -0.00003 -0.00001 2.03273 A12 2.05298 -0.00082 0.00010 -0.00010 0.00000 2.05299 A13 2.19532 0.00084 -0.00006 0.00004 -0.00002 2.19530 A14 2.01421 -0.00042 0.00007 -0.00008 -0.00002 2.01420 A15 2.05768 -0.00038 -0.00003 0.00005 0.00002 2.05770 A16 2.12230 -0.00002 0.00001 -0.00010 -0.00009 2.12221 A17 2.04636 0.00000 0.00000 -0.00002 -0.00002 2.04634 A18 1.99351 0.00001 0.00001 0.00005 0.00006 1.99357 A19 1.94200 0.00001 0.00003 0.00003 0.00007 1.94207 A20 1.94887 0.00001 -0.00006 0.00011 0.00005 1.94892 A21 1.94713 -0.00000 -0.00004 -0.00002 -0.00006 1.94708 A22 1.85695 -0.00000 0.00001 0.00001 0.00002 1.85697 A23 1.87426 -0.00001 0.00000 -0.00010 -0.00010 1.87417 A24 1.89052 -0.00000 0.00006 -0.00004 0.00002 1.89054 A25 1.94173 0.00001 -0.00000 0.00004 0.00004 1.94177 A26 1.94716 -0.00000 0.00008 -0.00007 0.00001 1.94717 A27 1.94925 0.00000 -0.00012 0.00009 -0.00003 1.94923 A28 1.87389 -0.00000 0.00012 -0.00007 0.00005 1.87394 A29 1.85697 -0.00000 -0.00006 0.00003 -0.00002 1.85695 A30 1.89072 -0.00000 -0.00002 -0.00003 -0.00005 1.89067 D1 2.85559 0.00008 0.00050 -0.00014 0.00035 2.85595 D2 -0.08397 -0.00011 0.00052 -0.00018 0.00034 -0.08364 D3 -0.82354 0.00008 0.00045 -0.00022 0.00023 -0.82331 D4 2.52008 -0.00011 0.00047 -0.00026 0.00021 2.52029 D5 -2.39402 -0.00001 -0.00167 -0.00011 -0.00177 -2.39579 D6 -0.30186 -0.00001 -0.00146 -0.00022 -0.00168 -0.30353 D7 1.81703 -0.00001 -0.00152 -0.00024 -0.00176 1.81527 D8 1.26954 0.00000 -0.00168 0.00005 -0.00163 1.26791 D9 -2.92148 0.00000 -0.00147 -0.00006 -0.00154 -2.92302 D10 -0.80260 -0.00000 -0.00153 -0.00008 -0.00161 -0.80421 D11 -0.64830 -0.00028 -0.00053 0.00025 -0.00028 -0.64857 D12 2.81761 -0.00024 -0.00069 0.00032 -0.00038 2.81724 D13 2.29571 -0.00010 -0.00056 0.00029 -0.00026 2.29544 D14 -0.52157 -0.00005 -0.00072 0.00036 -0.00036 -0.52193 D15 0.00258 -0.00001 -0.00011 -0.00006 -0.00018 0.00240 D16 -2.81985 0.00003 -0.00027 0.00008 -0.00019 -2.82003 D17 2.82321 -0.00005 0.00004 -0.00013 -0.00009 2.82311 D18 0.00078 -0.00001 -0.00012 0.00001 -0.00010 0.00068 D19 0.64886 0.00025 0.00039 -0.00039 0.00000 0.64886 D20 -2.29654 0.00008 0.00049 -0.00040 0.00009 -2.29644 D21 -2.81534 0.00021 0.00053 -0.00052 0.00001 -2.81533 D22 0.52245 0.00003 0.00063 -0.00053 0.00010 0.52255 D23 -2.86006 -0.00009 0.00001 0.00009 0.00010 -2.85997 D24 0.81986 -0.00009 -0.00004 0.00022 0.00018 0.82004 D25 0.08095 0.00009 -0.00009 0.00009 -0.00000 0.08095 D26 -2.52232 0.00009 -0.00014 0.00022 0.00008 -2.52223 D27 2.40374 -0.00001 -0.00108 -0.00021 -0.00129 2.40245 D28 -1.80741 0.00000 -0.00109 -0.00010 -0.00120 -1.80860 D29 0.31094 0.00000 -0.00108 -0.00009 -0.00117 0.30976 D30 -1.26123 -0.00001 -0.00104 -0.00035 -0.00139 -1.26262 D31 0.81081 -0.00000 -0.00105 -0.00025 -0.00130 0.80952 D32 2.92916 -0.00000 -0.00104 -0.00023 -0.00127 2.92788 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003671 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.893066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343183 0.082356 0.197148 2 6 0 -0.039677 0.393019 1.507355 3 6 0 1.252931 0.667146 2.018064 4 6 0 2.399013 0.008631 1.594014 5 6 0 2.395993 -1.004513 0.604063 6 6 0 1.601985 -1.027541 -0.524697 7 6 0 1.403478 -2.290592 -1.325875 8 1 0 0.354644 -2.409669 -1.628574 9 1 0 1.994618 -2.280475 -2.252513 10 1 0 1.680947 -3.180261 -0.750141 11 1 0 1.543956 -0.122385 -1.105198 12 1 0 2.944420 -1.914706 0.862561 13 1 0 3.265726 0.070105 2.251410 14 1 0 1.318143 1.189846 2.971838 15 1 0 -0.819232 0.247521 2.260500 16 6 0 -1.664345 -0.541020 -0.180686 17 1 0 -1.529155 -1.345756 -0.915576 18 1 0 -2.168633 -0.974462 0.689839 19 1 0 -2.341296 0.191063 -0.643257 20 1 0 0.088170 0.701789 -0.570720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380315 0.000000 3 C 2.491042 1.416617 0.000000 4 C 3.078361 2.470318 1.388152 0.000000 5 C 2.974886 2.949834 2.469905 1.416500 0.000000 6 C 2.353000 2.973597 3.075619 2.489547 1.380245 7 C 3.316822 4.160728 4.466857 3.847502 2.522647 8 H 3.167083 4.224287 4.855067 4.518041 3.335601 9 H 4.129059 5.042077 5.241793 4.494364 3.154236 10 H 3.954634 4.563460 4.759065 4.022402 2.660646 11 H 2.302024 3.098220 3.234628 2.834437 2.103732 12 H 3.903763 3.827034 3.295798 2.128783 1.093638 13 H 4.152633 3.403466 2.112405 1.089560 2.150579 14 H 3.418397 2.150190 1.089565 2.112332 3.403429 15 H 2.123987 1.093665 2.128079 3.295205 3.827407 16 C 1.508916 2.522193 3.847683 4.467948 4.161370 17 H 2.164299 3.333539 4.516417 4.854164 4.222858 18 H 2.166074 2.659096 4.020716 4.758928 4.565530 19 H 2.170381 3.156481 4.497527 5.244921 5.042530 20 H 1.076747 2.104776 2.838956 3.241379 3.101230 6 7 8 9 10 6 C 0.000000 7 C 1.508837 0.000000 8 H 2.164412 1.098115 0.000000 9 H 2.170104 1.099185 1.759405 0.000000 10 H 2.165933 1.095432 1.767636 1.779081 0.000000 11 H 1.076873 2.183931 2.630599 2.485313 3.081467 12 H 2.124542 2.702785 3.627351 3.277132 2.408070 13 H 3.417548 4.673096 5.447747 5.237009 4.699544 14 H 4.150076 5.530919 5.920188 6.308295 5.751747 15 H 3.904535 4.923875 4.854229 5.888616 5.202360 16 C 3.320234 3.712681 3.108785 4.550405 4.298936 17 H 3.171448 3.108278 2.277932 3.883050 3.701018 18 H 3.961751 4.307584 3.715075 5.262677 4.664586 19 H 4.128985 4.543997 3.873338 5.243888 5.249352 20 H 2.298769 3.354794 3.297156 3.918785 4.199934 11 12 13 14 15 11 H 0.000000 12 H 3.007622 0.000000 13 H 3.777349 2.443689 0.000000 14 H 4.288958 4.090485 2.359219 0.000000 15 H 4.129093 4.560102 4.088819 2.441793 0.000000 16 C 3.364992 4.920985 5.531199 4.672209 2.701000 17 H 3.313095 4.847509 5.918222 5.445032 3.623532 18 H 4.210879 5.201654 5.749946 4.695674 2.404392 19 H 3.925152 5.885622 6.311294 5.240036 3.278974 20 H 1.756201 4.130194 4.296546 3.781633 3.007581 16 17 18 19 20 16 C 0.000000 17 H 1.098153 0.000000 18 H 1.095441 1.767527 0.000000 19 H 1.099173 1.759416 1.779159 0.000000 20 H 2.183577 2.631940 3.080907 2.483628 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): 2.1503549 2.1083132 1.1265215 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 351.3624827387 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000053 0.000025 -0.000097 Rot= 1.000000 0.000021 0.000018 0.000020 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) = -311.984956585 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 -0.017336293 0.009907594 0.006422644 2 6 -0.000002934 -0.000003998 -0.000004742 3 6 -0.000010612 -0.000000335 -0.000000490 4 6 0.000002259 -0.000005121 -0.000005343 5 6 -0.000000419 0.000002146 0.000005740 6 6 0.017342457 -0.009888965 -0.006445891 7 6 0.000006156 0.000003913 -0.000003868 8 1 -0.000001497 -0.000002891 0.000003163 9 1 -0.000000978 -0.000004820 0.000002012 10 1 0.000000953 -0.000003840 0.000000545 11 1 -0.000004965 -0.000006576 0.000009940 12 1 -0.000000222 0.000002565 0.000001626 13 1 0.000003109 -0.000005672 0.000001266 14 1 0.000000664 0.000001717 0.000000499 15 1 0.000000539 0.000006128 -0.000000178 16 6 0.000001253 -0.000001339 -0.000006863 17 1 -0.000000061 -0.000001489 0.000001390 18 1 -0.000000602 -0.000002026 0.000002130 19 1 0.000003212 -0.000001681 0.000004586 20 1 -0.000002020 0.000004691 0.000011832 ------------------------------------------------------------------- Cartesian Forces: Max 0.017342457 RMS 0.003829840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020410322 RMS 0.002285174 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 1 2 3 4 5 6 7 DE= -5.02D-08 DEPred=-3.89D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.24D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00111 0.00144 0.00895 0.01062 0.01833 Eigenvalues --- 0.02051 0.02336 0.02518 0.02775 0.03788 Eigenvalues --- 0.04389 0.06691 0.06797 0.06822 0.06992 Eigenvalues --- 0.09962 0.11544 0.12328 0.13116 0.13876 Eigenvalues --- 0.15142 0.15193 0.15703 0.15883 0.16037 Eigenvalues --- 0.16192 0.16386 0.16457 0.20432 0.21452 Eigenvalues --- 0.22315 0.23321 0.25116 0.27934 0.29761 Eigenvalues --- 0.32066 0.33633 0.33871 0.34063 0.34118 Eigenvalues --- 0.34180 0.34283 0.34532 0.34647 0.34966 Eigenvalues --- 0.35079 0.35134 0.35356 0.37288 0.42654 Eigenvalues --- 0.50381 0.55207 0.941471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.52889320D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.67974 -0.76719 0.05689 0.03055 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00067512 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60842 -0.00013 -0.00000 0.00003 0.00003 2.60844 R2 4.44653 0.02041 -0.00000 0.00000 -0.00000 4.44653 R3 2.85144 -0.00000 -0.00002 0.00001 -0.00002 2.85142 R4 2.03476 -0.00001 -0.00001 0.00002 0.00001 2.03477 R5 2.67702 0.00031 0.00004 -0.00004 -0.00001 2.67701 R6 2.06673 -0.00000 -0.00000 -0.00000 -0.00000 2.06673 R7 2.62323 0.00058 0.00001 0.00002 0.00003 2.62325 R8 2.05898 0.00000 0.00000 -0.00000 0.00000 2.05898 R9 2.67680 0.00031 0.00004 -0.00005 -0.00001 2.67679 R10 2.05897 0.00000 0.00000 0.00000 0.00001 2.05897 R11 2.60829 -0.00012 0.00004 -0.00002 0.00002 2.60830 R12 2.06668 -0.00000 -0.00001 -0.00000 -0.00001 2.06667 R13 2.85129 0.00000 0.00002 -0.00000 0.00001 2.85130 R14 2.03500 -0.00001 -0.00003 0.00000 -0.00003 2.03496 R15 2.07514 0.00000 0.00000 0.00000 0.00001 2.07515 R16 2.07716 -0.00000 -0.00002 0.00000 -0.00001 2.07715 R17 2.07007 0.00000 0.00002 -0.00000 0.00001 2.07008 R18 2.07521 -0.00000 -0.00001 0.00000 -0.00001 2.07520 R19 2.07008 0.00000 0.00000 0.00000 0.00001 2.07009 R20 2.07714 -0.00001 0.00001 -0.00001 -0.00000 2.07714 A1 2.12138 -0.00000 0.00001 -0.00000 0.00001 2.12139 A2 2.04806 -0.00001 -0.00006 -0.00005 -0.00011 2.04795 A3 1.99309 0.00001 0.00001 0.00006 0.00006 1.99315 A4 2.19739 0.00083 -0.00005 -0.00003 -0.00008 2.19731 A5 2.05668 -0.00038 0.00002 0.00003 0.00005 2.05673 A6 2.01294 -0.00042 0.00003 0.00001 0.00004 2.01297 A7 2.15486 0.00171 -0.00001 0.00000 -0.00001 2.15485 A8 2.05220 -0.00081 -0.00001 0.00003 0.00002 2.05223 A9 2.03261 -0.00086 0.00004 -0.00002 0.00001 2.03262 A10 2.15439 0.00172 0.00001 0.00004 0.00004 2.15444 A11 2.03273 -0.00086 -0.00000 -0.00001 -0.00001 2.03272 A12 2.05299 -0.00082 -0.00001 -0.00005 -0.00005 2.05293 A13 2.19530 0.00086 -0.00001 0.00008 0.00006 2.19536 A14 2.01420 -0.00042 -0.00000 -0.00004 -0.00005 2.01415 A15 2.05770 -0.00039 0.00001 -0.00003 -0.00002 2.05768 A16 2.12221 -0.00001 -0.00007 -0.00002 -0.00009 2.12212 A17 2.04634 0.00001 -0.00002 0.00006 0.00004 2.04638 A18 1.99357 0.00001 0.00005 -0.00000 0.00004 1.99361 A19 1.94207 -0.00000 0.00004 -0.00003 0.00001 1.94208 A20 1.94892 0.00001 0.00003 0.00003 0.00006 1.94898 A21 1.94708 0.00000 -0.00003 0.00001 -0.00002 1.94705 A22 1.85697 -0.00000 0.00001 0.00000 0.00001 1.85698 A23 1.87417 -0.00000 -0.00006 0.00001 -0.00006 1.87411 A24 1.89054 -0.00000 0.00001 -0.00001 -0.00000 1.89054 A25 1.94177 0.00000 0.00003 -0.00001 0.00002 1.94179 A26 1.94717 -0.00000 -0.00000 -0.00002 -0.00002 1.94715 A27 1.94923 -0.00000 -0.00001 0.00002 0.00001 1.94923 A28 1.87394 -0.00000 0.00002 -0.00001 0.00001 1.87395 A29 1.85695 0.00000 -0.00001 0.00002 0.00001 1.85696 A30 1.89067 0.00000 -0.00003 0.00000 -0.00003 1.89064 D1 2.85595 0.00008 0.00010 0.00001 0.00011 2.85606 D2 -0.08364 -0.00010 0.00006 -0.00002 0.00004 -0.08360 D3 -0.82331 0.00009 0.00001 0.00004 0.00005 -0.82326 D4 2.52029 -0.00010 -0.00003 0.00000 -0.00002 2.52027 D5 -2.39579 -0.00000 -0.00095 0.00007 -0.00088 -2.39667 D6 -0.30353 -0.00000 -0.00091 0.00004 -0.00087 -0.30440 D7 1.81527 -0.00000 -0.00095 0.00004 -0.00091 1.81436 D8 1.26791 0.00000 -0.00085 0.00008 -0.00077 1.26714 D9 -2.92302 0.00000 -0.00080 0.00005 -0.00076 -2.92377 D10 -0.80421 -0.00000 -0.00085 0.00005 -0.00080 -0.80501 D11 -0.64857 -0.00027 -0.00014 0.00012 -0.00002 -0.64860 D12 2.81724 -0.00023 -0.00019 0.00009 -0.00010 2.81714 D13 2.29544 -0.00009 -0.00010 0.00015 0.00005 2.29549 D14 -0.52193 -0.00005 -0.00016 0.00013 -0.00003 -0.52196 D15 0.00240 -0.00001 -0.00004 -0.00019 -0.00023 0.00217 D16 -2.82003 0.00003 -0.00004 -0.00012 -0.00016 -2.82019 D17 2.82311 -0.00005 0.00000 -0.00015 -0.00015 2.82297 D18 0.00068 -0.00000 0.00000 -0.00008 -0.00008 0.00060 D19 0.64886 0.00025 -0.00004 -0.00009 -0.00013 0.64873 D20 -2.29644 0.00008 0.00001 -0.00012 -0.00011 -2.29655 D21 -2.81533 0.00021 -0.00004 -0.00015 -0.00019 -2.81552 D22 0.52255 0.00003 0.00001 -0.00018 -0.00017 0.52238 D23 -2.85997 -0.00009 0.00004 0.00020 0.00024 -2.85973 D24 0.82004 -0.00010 0.00010 0.00013 0.00023 0.82027 D25 0.08095 0.00009 -0.00001 0.00023 0.00022 0.08116 D26 -2.52223 0.00009 0.00005 0.00016 0.00021 -2.52203 D27 2.40245 -0.00000 -0.00079 -0.00013 -0.00092 2.40153 D28 -1.80860 -0.00000 -0.00073 -0.00013 -0.00086 -1.80946 D29 0.30976 -0.00000 -0.00072 -0.00011 -0.00083 0.30893 D30 -1.26262 -0.00000 -0.00086 -0.00004 -0.00091 -1.26352 D31 0.80952 0.00000 -0.00080 -0.00004 -0.00085 0.80867 D32 2.92788 0.00000 -0.00079 -0.00003 -0.00082 2.92706 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002367 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-1.188984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343141 0.082566 0.197102 2 6 0 -0.039749 0.392921 1.507422 3 6 0 1.252834 0.667049 2.018181 4 6 0 2.398976 0.008725 1.593947 5 6 0 2.396049 -1.004375 0.603956 6 6 0 1.601864 -1.027654 -0.524684 7 6 0 1.403458 -2.290912 -1.325573 8 1 0 0.354428 -2.410710 -1.627321 9 1 0 1.993777 -2.280581 -2.252725 10 1 0 1.681955 -3.180345 -0.749956 11 1 0 1.543607 -0.122619 -1.105321 12 1 0 2.944773 -1.914412 0.862361 13 1 0 3.265742 0.070250 2.251274 14 1 0 1.318031 1.189598 2.972039 15 1 0 -0.819321 0.247213 2.260508 16 6 0 -1.664254 -0.540731 -0.181008 17 1 0 -1.529093 -1.344690 -0.916748 18 1 0 -2.168199 -0.975157 0.689228 19 1 0 -2.341514 0.191667 -0.642627 20 1 0 0.088280 0.702294 -0.570499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380328 0.000000 3 C 2.491001 1.416613 0.000000 4 C 3.078285 2.470319 1.388166 0.000000 5 C 2.974918 2.949882 2.469945 1.416497 0.000000 6 C 2.353000 2.973615 3.075711 2.489592 1.380253 7 C 3.317008 4.160729 4.466868 3.847465 2.522597 8 H 3.167261 4.224019 4.854834 4.517789 3.335355 9 H 4.128838 5.041978 5.241960 4.494663 3.154544 10 H 3.955315 4.563798 4.759113 4.022210 2.660423 11 H 2.301787 3.098262 3.234870 2.834600 2.103753 12 H 3.903955 3.827174 3.295832 2.128748 1.093635 13 H 4.152567 3.403485 2.112416 1.089563 2.150544 14 H 3.418376 2.150201 1.089566 2.112354 3.403448 15 H 2.124030 1.093664 2.128101 3.295242 3.827433 16 C 1.508908 2.522204 3.847670 4.467908 4.161393 17 H 2.164301 3.333772 4.516638 4.854385 4.223162 18 H 2.166056 2.659206 4.020749 4.758743 4.565138 19 H 2.170378 3.156159 4.497247 5.244805 5.042717 20 H 1.076754 2.104723 2.838783 3.241170 3.101268 6 7 8 9 10 6 C 0.000000 7 C 1.508844 0.000000 8 H 2.164428 1.098120 0.000000 9 H 2.170149 1.099179 1.759411 0.000000 10 H 2.165927 1.095438 1.767607 1.779079 0.000000 11 H 1.076857 2.183952 2.630967 2.485154 3.081413 12 H 2.124532 2.702676 3.626943 3.277535 2.407667 13 H 3.417576 4.673010 5.447422 5.237395 4.699162 14 H 4.150162 5.530888 5.919870 6.308481 5.751703 15 H 3.904449 4.923698 4.853602 5.888339 5.202637 16 C 3.320050 3.712684 3.108652 4.549756 4.299811 17 H 3.171296 3.108429 2.277929 3.882182 3.702469 18 H 3.961025 4.306666 3.713604 5.261299 4.664525 19 H 4.129272 4.544715 3.874285 5.243965 5.250741 20 H 2.299077 3.355461 3.298257 3.918973 4.200820 11 12 13 14 15 11 H 0.000000 12 H 3.007584 0.000000 13 H 3.777523 2.443559 0.000000 14 H 4.289250 4.090465 2.359242 0.000000 15 H 4.129045 4.560245 4.088905 2.441852 0.000000 16 C 3.364453 4.921254 5.531198 4.672233 2.701067 17 H 3.312175 4.848225 5.918518 5.445310 3.623932 18 H 4.210075 5.201409 5.749833 4.695869 2.404699 19 H 3.925179 5.886033 6.311159 5.239652 3.278468 20 H 1.756273 4.130349 4.296294 3.781445 3.007564 16 17 18 19 20 16 C 0.000000 17 H 1.098150 0.000000 18 H 1.095444 1.767532 0.000000 19 H 1.099173 1.759421 1.779144 0.000000 20 H 2.183618 2.631716 3.080982 2.483917 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): 2.1503224 2.1083335 1.1265200 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 351.3617886222 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000026 0.000044 -0.000071 Rot= 1.000000 0.000011 0.000014 0.000015 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) = -311.984956602 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 -0.017323052 0.009904805 0.006437045 2 6 0.000002522 -0.000003688 -0.000005537 3 6 -0.000012679 -0.000003525 -0.000006307 4 6 0.000001766 -0.000001491 -0.000001869 5 6 -0.000004708 0.000012050 0.000012901 6 6 0.017337620 -0.009896891 -0.006448792 7 6 0.000001889 -0.000001340 -0.000001740 8 1 -0.000000545 0.000000046 0.000001394 9 1 0.000000303 -0.000002062 0.000000937 10 1 0.000000181 -0.000001607 -0.000000047 11 1 -0.000007457 -0.000003931 0.000003502 12 1 -0.000001239 0.000000119 0.000002157 13 1 0.000001013 -0.000003962 0.000001099 14 1 0.000001636 -0.000000263 0.000000532 15 1 -0.000000053 0.000004605 -0.000000461 16 6 -0.000001469 -0.000003485 -0.000003408 17 1 0.000000635 -0.000001060 0.000000608 18 1 0.000000154 0.000000085 0.000000351 19 1 0.000003631 -0.000000165 0.000001435 20 1 -0.000000150 0.000001761 0.000006202 ------------------------------------------------------------------- Cartesian Forces: Max 0.017337620 RMS 0.003829182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020399369 RMS 0.002283946 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 1 2 3 4 5 6 7 8 DE= -1.74D-08 DEPred=-1.19D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.02D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00112 0.00115 0.00825 0.01086 0.01834 Eigenvalues --- 0.02057 0.02358 0.02523 0.02787 0.03760 Eigenvalues --- 0.04289 0.06776 0.06798 0.06820 0.06955 Eigenvalues --- 0.10102 0.11573 0.12456 0.12990 0.13797 Eigenvalues --- 0.14819 0.15158 0.15712 0.15885 0.16038 Eigenvalues --- 0.16201 0.16384 0.16450 0.19009 0.21063 Eigenvalues --- 0.22197 0.23077 0.24683 0.27931 0.29759 Eigenvalues --- 0.32156 0.33718 0.33909 0.34066 0.34114 Eigenvalues --- 0.34172 0.34281 0.34450 0.34642 0.34982 Eigenvalues --- 0.35055 0.35139 0.35220 0.36563 0.42839 Eigenvalues --- 0.50177 0.55932 0.988291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.33149492D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.64372 -0.64372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056201 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60844 -0.00014 0.00002 -0.00003 -0.00001 2.60843 R2 4.44653 0.02040 -0.00000 0.00000 0.00000 4.44653 R3 2.85142 -0.00000 -0.00001 0.00000 -0.00001 2.85141 R4 2.03477 -0.00000 0.00001 -0.00000 0.00000 2.03477 R5 2.67701 0.00030 -0.00000 -0.00002 -0.00002 2.67699 R6 2.06673 -0.00000 -0.00000 -0.00000 -0.00000 2.06672 R7 2.62325 0.00057 0.00002 -0.00001 0.00001 2.62327 R8 2.05898 0.00000 0.00000 -0.00000 0.00000 2.05898 R9 2.67679 0.00031 -0.00000 -0.00001 -0.00001 2.67678 R10 2.05897 0.00000 0.00000 0.00000 0.00000 2.05898 R11 2.60830 -0.00011 0.00001 0.00003 0.00004 2.60834 R12 2.06667 -0.00000 -0.00000 0.00000 -0.00000 2.06667 R13 2.85130 0.00000 0.00001 0.00000 0.00001 2.85132 R14 2.03496 -0.00000 -0.00002 -0.00001 -0.00003 2.03493 R15 2.07515 0.00000 0.00001 0.00000 0.00001 2.07515 R16 2.07715 -0.00000 -0.00001 0.00000 -0.00001 2.07714 R17 2.07008 0.00000 0.00001 -0.00000 0.00001 2.07008 R18 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07520 R19 2.07009 0.00000 0.00000 -0.00000 0.00000 2.07009 R20 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07713 A1 2.12139 0.00000 0.00001 0.00002 0.00002 2.12141 A2 2.04795 -0.00001 -0.00007 -0.00004 -0.00011 2.04784 A3 1.99315 0.00001 0.00004 0.00002 0.00006 1.99321 A4 2.19731 0.00083 -0.00005 -0.00003 -0.00008 2.19723 A5 2.05673 -0.00038 0.00003 0.00002 0.00005 2.05678 A6 2.01297 -0.00041 0.00003 0.00002 0.00005 2.01303 A7 2.15485 0.00171 -0.00001 -0.00001 -0.00002 2.15483 A8 2.05223 -0.00080 0.00001 0.00002 0.00003 2.05226 A9 2.03262 -0.00086 0.00001 -0.00000 0.00000 2.03262 A10 2.15444 0.00172 0.00003 0.00000 0.00003 2.15447 A11 2.03272 -0.00086 -0.00000 0.00000 -0.00000 2.03272 A12 2.05293 -0.00082 -0.00003 -0.00002 -0.00006 2.05287 A13 2.19536 0.00087 0.00004 0.00007 0.00011 2.19547 A14 2.01415 -0.00043 -0.00003 -0.00004 -0.00007 2.01408 A15 2.05768 -0.00040 -0.00001 -0.00003 -0.00005 2.05763 A16 2.12212 -0.00000 -0.00006 -0.00001 -0.00007 2.12205 A17 2.04638 0.00001 0.00003 0.00007 0.00009 2.04647 A18 1.99361 -0.00000 0.00003 -0.00003 0.00000 1.99361 A19 1.94208 -0.00000 0.00001 -0.00002 -0.00001 1.94207 A20 1.94898 0.00000 0.00004 0.00000 0.00004 1.94902 A21 1.94705 0.00000 -0.00001 0.00001 -0.00000 1.94705 A22 1.85698 0.00000 0.00001 -0.00000 0.00001 1.85698 A23 1.87411 -0.00000 -0.00004 0.00000 -0.00004 1.87407 A24 1.89054 -0.00000 -0.00000 0.00001 0.00000 1.89054 A25 1.94179 0.00000 0.00001 -0.00000 0.00001 1.94180 A26 1.94715 -0.00000 -0.00001 -0.00001 -0.00002 1.94713 A27 1.94923 -0.00000 0.00000 -0.00000 0.00000 1.94923 A28 1.87395 -0.00000 0.00001 -0.00000 0.00000 1.87395 A29 1.85696 0.00000 0.00001 0.00001 0.00001 1.85698 A30 1.89064 0.00000 -0.00002 0.00001 -0.00001 1.89064 D1 2.85606 0.00009 0.00007 0.00009 0.00017 2.85622 D2 -0.08360 -0.00010 0.00003 0.00003 0.00006 -0.08354 D3 -0.82326 0.00009 0.00003 0.00010 0.00013 -0.82313 D4 2.52027 -0.00009 -0.00001 0.00004 0.00002 2.52029 D5 -2.39667 0.00000 -0.00057 0.00021 -0.00036 -2.39703 D6 -0.30440 0.00000 -0.00056 0.00020 -0.00036 -0.30476 D7 1.81436 -0.00000 -0.00059 0.00020 -0.00038 1.81398 D8 1.26714 0.00000 -0.00049 0.00022 -0.00028 1.26686 D9 -2.92377 0.00000 -0.00049 0.00021 -0.00028 -2.92405 D10 -0.80501 -0.00000 -0.00051 0.00021 -0.00030 -0.80531 D11 -0.64860 -0.00026 -0.00001 -0.00000 -0.00002 -0.64861 D12 2.81714 -0.00022 -0.00007 -0.00001 -0.00008 2.81706 D13 2.29549 -0.00008 0.00003 0.00006 0.00009 2.29558 D14 -0.52196 -0.00004 -0.00002 0.00005 0.00003 -0.52193 D15 0.00217 -0.00000 -0.00015 -0.00011 -0.00025 0.00192 D16 -2.82019 0.00004 -0.00010 -0.00002 -0.00013 -2.82032 D17 2.82297 -0.00004 -0.00009 -0.00009 -0.00019 2.82278 D18 0.00060 -0.00000 -0.00005 -0.00001 -0.00006 0.00054 D19 0.64873 0.00026 -0.00008 0.00000 -0.00008 0.64865 D20 -2.29655 0.00008 -0.00007 0.00004 -0.00004 -2.29659 D21 -2.81552 0.00022 -0.00012 -0.00008 -0.00020 -2.81572 D22 0.52238 0.00004 -0.00011 -0.00004 -0.00016 0.52222 D23 -2.85973 -0.00009 0.00015 0.00010 0.00026 -2.85947 D24 0.82027 -0.00010 0.00015 0.00005 0.00020 0.82047 D25 0.08116 0.00009 0.00014 0.00007 0.00021 0.08137 D26 -2.52203 0.00009 0.00013 0.00002 0.00015 -2.52188 D27 2.40153 -0.00000 -0.00059 -0.00021 -0.00080 2.40074 D28 -1.80946 -0.00000 -0.00055 -0.00022 -0.00077 -1.81023 D29 0.30893 -0.00000 -0.00054 -0.00020 -0.00074 0.30819 D30 -1.26352 0.00000 -0.00058 -0.00013 -0.00071 -1.26423 D31 0.80867 0.00000 -0.00054 -0.00014 -0.00068 0.80799 D32 2.92706 0.00000 -0.00053 -0.00012 -0.00065 2.92640 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-6.103051D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343091 0.082750 0.197118 2 6 0 -0.039814 0.392761 1.507539 3 6 0 1.252734 0.666926 2.018331 4 6 0 2.398944 0.008857 1.593866 5 6 0 2.396098 -1.004177 0.603817 6 6 0 1.601741 -1.027737 -0.524722 7 6 0 1.403433 -2.291208 -1.325314 8 1 0 0.354227 -2.411640 -1.626210 9 1 0 1.993011 -2.280690 -2.252931 10 1 0 1.682854 -3.180416 -0.749793 11 1 0 1.543183 -0.122849 -1.105523 12 1 0 2.945107 -1.914065 0.862140 13 1 0 3.265768 0.070410 2.251117 14 1 0 1.317921 1.189274 2.972301 15 1 0 -0.819398 0.246818 2.260564 16 6 0 -1.664156 -0.540449 -0.181300 17 1 0 -1.528961 -1.343965 -0.917515 18 1 0 -2.168005 -0.975428 0.688717 19 1 0 -2.341514 0.192157 -0.642440 20 1 0 0.088421 0.702766 -0.570203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380321 0.000000 3 C 2.490931 1.416600 0.000000 4 C 3.078169 2.470299 1.388172 0.000000 5 C 2.974891 2.949885 2.469963 1.416490 0.000000 6 C 2.353000 2.973652 3.075843 2.489674 1.380275 7 C 3.317201 4.160734 4.466904 3.847460 2.522574 8 H 3.167453 4.223779 4.854643 4.517583 3.335147 9 H 4.128676 5.041909 5.242149 4.494958 3.154833 10 H 3.955926 4.564069 4.759155 4.022062 2.660262 11 H 2.301559 3.098359 3.235208 2.834850 2.103817 12 H 3.904071 3.827236 3.295818 2.128696 1.093635 13 H 4.152461 3.403482 2.112421 1.089565 2.150502 14 H 3.418333 2.150211 1.089567 2.112363 3.403441 15 H 2.124052 1.093662 2.128121 3.295275 3.827430 16 C 1.508903 2.522210 3.847646 4.467855 4.161384 17 H 2.164303 3.333866 4.516713 4.854441 4.223268 18 H 2.166038 2.659249 4.020778 4.758691 4.564984 19 H 2.170373 3.156021 4.497080 5.244674 5.042751 20 H 1.076756 2.104651 2.838559 3.240867 3.101186 6 7 8 9 10 6 C 0.000000 7 C 1.508851 0.000000 8 H 2.164429 1.098124 0.000000 9 H 2.170181 1.099175 1.759415 0.000000 10 H 2.165933 1.095442 1.767590 1.779081 0.000000 11 H 1.076838 2.183946 2.631215 2.484988 3.081359 12 H 2.124522 2.702582 3.626586 3.277890 2.407334 13 H 3.417630 4.672942 5.447137 5.237750 4.698824 14 H 4.150285 5.530874 5.919593 6.308680 5.751639 15 H 3.904385 4.923523 4.853020 5.888087 5.202831 16 C 3.319860 3.712685 3.108535 4.549172 4.300592 17 H 3.171054 3.108457 2.277844 3.881376 3.703571 18 H 3.960576 4.306132 3.712579 5.260329 4.664805 19 H 4.129317 4.545112 3.874865 5.243735 5.251791 20 H 2.299315 3.356089 3.299292 3.919190 4.201616 11 12 13 14 15 11 H 0.000000 12 H 3.007581 0.000000 13 H 3.777788 2.443403 0.000000 14 H 4.289646 4.090382 2.359252 0.000000 15 H 4.129041 4.560318 4.088984 2.441911 0.000000 16 C 3.363866 4.921473 5.531180 4.672251 2.701130 17 H 3.311275 4.848656 5.918624 5.445430 3.624121 18 H 4.209407 5.201445 5.749849 4.695996 2.404855 19 H 3.924862 5.886280 6.311030 5.239471 3.278300 20 H 1.756286 4.130383 4.295957 3.781229 3.007534 16 17 18 19 20 16 C 0.000000 17 H 1.098148 0.000000 18 H 1.095445 1.767534 0.000000 19 H 1.099170 1.759426 1.779140 0.000000 20 H 2.183656 2.631665 3.081018 2.484054 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): 2.1503126 2.1083450 1.1265218 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 351.3618628276 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000010 0.000042 -0.000040 Rot= 1.000000 0.000005 0.000009 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) = -311.984956611 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.017319073 0.009900362 0.006437667 2 6 0.000002054 0.000000899 0.000003899 3 6 -0.000010428 -0.000003702 -0.000005774 4 6 0.000001078 0.000000199 0.000002145 5 6 -0.000011638 0.000012675 0.000001078 6 6 0.017339981 -0.009906501 -0.006437713 7 6 0.000000314 -0.000002770 0.000000078 8 1 -0.000000248 0.000001047 -0.000000028 9 1 0.000001039 -0.000000657 0.000000587 10 1 -0.000000561 -0.000000353 -0.000000045 11 1 -0.000005874 0.000000910 -0.000001141 12 1 -0.000001917 -0.000001108 0.000000894 13 1 -0.000000108 -0.000001212 0.000000346 14 1 0.000001642 -0.000000478 0.000000275 15 1 -0.000000542 0.000002930 0.000000124 16 6 -0.000000056 -0.000004744 -0.000001437 17 1 0.000000237 -0.000000631 -0.000000340 18 1 -0.000000030 0.000001086 -0.000000660 19 1 0.000002777 0.000000900 -0.000000344 20 1 0.000001354 0.000001147 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339981 RMS 0.003828989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020395512 RMS 0.002283513 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 1 2 3 4 5 6 7 8 9 DE= -8.73D-09 DEPred=-6.10D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.08D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00097 0.00113 0.00745 0.01087 0.01858 Eigenvalues --- 0.02055 0.02353 0.02481 0.02808 0.03431 Eigenvalues --- 0.04118 0.06781 0.06815 0.06865 0.06963 Eigenvalues --- 0.09704 0.11575 0.12549 0.12955 0.13696 Eigenvalues --- 0.14534 0.15173 0.15704 0.15880 0.16047 Eigenvalues --- 0.16196 0.16354 0.16412 0.17984 0.20945 Eigenvalues --- 0.22074 0.23185 0.25173 0.28030 0.29837 Eigenvalues --- 0.32051 0.33843 0.34052 0.34087 0.34124 Eigenvalues --- 0.34268 0.34354 0.34631 0.34756 0.34979 Eigenvalues --- 0.35077 0.35175 0.35718 0.37972 0.42995 Eigenvalues --- 0.49990 0.52951 0.954531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.32298917D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.72682 -0.72682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056116 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.00013 -0.00001 0.00001 0.00000 2.60843 R2 4.44653 0.02040 0.00000 0.00000 0.00000 4.44653 R3 2.85141 -0.00000 -0.00001 -0.00000 -0.00001 2.85141 R4 2.03477 0.00000 0.00000 0.00000 0.00001 2.03478 R5 2.67699 0.00030 -0.00002 -0.00002 -0.00004 2.67695 R6 2.06672 0.00000 -0.00000 0.00000 -0.00000 2.06672 R7 2.62327 0.00057 0.00001 0.00001 0.00001 2.62328 R8 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R9 2.67678 0.00032 -0.00001 -0.00001 -0.00002 2.67676 R10 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R11 2.60834 -0.00012 0.00003 -0.00002 0.00001 2.60835 R12 2.06667 -0.00000 -0.00000 0.00000 0.00000 2.06667 R13 2.85132 0.00000 0.00001 0.00000 0.00001 2.85133 R14 2.03493 0.00000 -0.00003 -0.00000 -0.00003 2.03490 R15 2.07515 0.00000 0.00001 0.00000 0.00001 2.07516 R16 2.07714 0.00000 -0.00001 0.00000 -0.00000 2.07714 R17 2.07008 -0.00000 0.00000 -0.00000 0.00000 2.07009 R18 2.07520 0.00000 -0.00000 0.00000 -0.00000 2.07520 R19 2.07009 -0.00000 0.00000 0.00000 0.00000 2.07009 R20 2.07713 -0.00000 -0.00000 -0.00000 -0.00001 2.07712 A1 2.12141 0.00000 0.00002 0.00002 0.00003 2.12145 A2 2.04784 -0.00000 -0.00008 -0.00003 -0.00011 2.04773 A3 1.99321 0.00000 0.00004 0.00002 0.00006 1.99328 A4 2.19723 0.00082 -0.00006 -0.00005 -0.00011 2.19711 A5 2.05678 -0.00038 0.00003 0.00003 0.00007 2.05685 A6 2.01303 -0.00041 0.00004 0.00003 0.00006 2.01309 A7 2.15483 0.00170 -0.00002 -0.00001 -0.00003 2.15480 A8 2.05226 -0.00080 0.00002 0.00003 0.00005 2.05231 A9 2.03262 -0.00086 0.00000 -0.00001 -0.00000 2.03262 A10 2.15447 0.00172 0.00002 0.00002 0.00004 2.15450 A11 2.03272 -0.00087 -0.00000 -0.00000 -0.00000 2.03271 A12 2.05287 -0.00082 -0.00004 -0.00003 -0.00007 2.05281 A13 2.19547 0.00087 0.00008 0.00008 0.00016 2.19563 A14 2.01408 -0.00043 -0.00005 -0.00004 -0.00009 2.01399 A15 2.05763 -0.00040 -0.00003 -0.00004 -0.00008 2.05755 A16 2.12205 0.00000 -0.00005 -0.00001 -0.00006 2.12199 A17 2.04647 0.00000 0.00007 0.00006 0.00013 2.04660 A18 1.99361 -0.00000 0.00000 -0.00001 -0.00001 1.99360 A19 1.94207 -0.00000 -0.00001 -0.00002 -0.00002 1.94204 A20 1.94902 -0.00000 0.00003 0.00000 0.00003 1.94905 A21 1.94705 0.00000 -0.00000 0.00001 0.00001 1.94705 A22 1.85698 0.00000 0.00000 0.00000 0.00000 1.85699 A23 1.87407 0.00000 -0.00003 0.00000 -0.00002 1.87405 A24 1.89054 -0.00000 0.00000 -0.00000 0.00000 1.89054 A25 1.94180 0.00000 0.00001 0.00001 0.00001 1.94181 A26 1.94713 0.00000 -0.00002 -0.00001 -0.00002 1.94711 A27 1.94923 -0.00000 0.00000 -0.00000 -0.00000 1.94923 A28 1.87395 0.00000 0.00000 0.00000 0.00000 1.87396 A29 1.85698 0.00000 0.00001 0.00001 0.00002 1.85699 A30 1.89064 0.00000 -0.00000 -0.00000 -0.00001 1.89063 D1 2.85622 0.00009 0.00012 0.00005 0.00017 2.85640 D2 -0.08354 -0.00009 0.00004 0.00003 0.00007 -0.08346 D3 -0.82313 0.00009 0.00010 0.00006 0.00015 -0.82297 D4 2.52029 -0.00009 0.00002 0.00004 0.00005 2.52035 D5 -2.39703 0.00000 -0.00026 -0.00001 -0.00027 -2.39730 D6 -0.30476 0.00000 -0.00026 -0.00000 -0.00027 -0.30503 D7 1.81398 0.00000 -0.00028 -0.00001 -0.00029 1.81369 D8 1.26686 -0.00000 -0.00020 0.00000 -0.00020 1.26667 D9 -2.92405 0.00000 -0.00020 0.00001 -0.00020 -2.92425 D10 -0.80531 -0.00000 -0.00022 -0.00000 -0.00022 -0.80553 D11 -0.64861 -0.00026 -0.00001 0.00005 0.00004 -0.64857 D12 2.81706 -0.00022 -0.00006 0.00001 -0.00005 2.81701 D13 2.29558 -0.00008 0.00006 0.00008 0.00014 2.29572 D14 -0.52193 -0.00004 0.00002 0.00003 0.00005 -0.52188 D15 0.00192 0.00000 -0.00018 -0.00014 -0.00033 0.00159 D16 -2.82032 0.00004 -0.00009 -0.00009 -0.00018 -2.82050 D17 2.82278 -0.00004 -0.00014 -0.00009 -0.00023 2.82255 D18 0.00054 0.00000 -0.00004 -0.00004 -0.00009 0.00046 D19 0.64865 0.00026 -0.00006 -0.00001 -0.00007 0.64858 D20 -2.29659 0.00008 -0.00003 0.00000 -0.00002 -2.29661 D21 -2.81572 0.00022 -0.00015 -0.00005 -0.00020 -2.81592 D22 0.52222 0.00004 -0.00011 -0.00004 -0.00016 0.52207 D23 -2.85947 -0.00010 0.00019 0.00014 0.00033 -2.85914 D24 0.82047 -0.00010 0.00014 0.00007 0.00021 0.82068 D25 0.08137 0.00009 0.00015 0.00013 0.00028 0.08165 D26 -2.52188 0.00009 0.00011 0.00006 0.00017 -2.52171 D27 2.40074 -0.00000 -0.00058 0.00002 -0.00056 2.40017 D28 -1.81023 -0.00000 -0.00056 0.00001 -0.00055 -1.81078 D29 0.30819 -0.00000 -0.00054 0.00001 -0.00052 0.30767 D30 -1.26423 0.00000 -0.00052 0.00010 -0.00041 -1.26465 D31 0.80799 0.00000 -0.00050 0.00010 -0.00040 0.80759 D32 2.92640 0.00000 -0.00048 0.00010 -0.00037 2.92603 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-4.748717D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343029 0.082948 0.197177 2 6 0 -0.039894 0.392573 1.507723 3 6 0 1.252614 0.666775 2.018537 4 6 0 2.398901 0.009035 1.593745 5 6 0 2.396138 -1.003904 0.603613 6 6 0 1.601596 -1.027817 -0.524793 7 6 0 1.403388 -2.291535 -1.325030 8 1 0 0.354042 -2.412497 -1.625240 9 1 0 1.992379 -2.280946 -2.253017 10 1 0 1.683549 -3.180514 -0.749510 11 1 0 1.542645 -0.123103 -1.105797 12 1 0 2.945496 -1.913616 0.861821 13 1 0 3.265817 0.070634 2.250874 14 1 0 1.317820 1.188865 2.972648 15 1 0 -0.819486 0.246347 2.260684 16 6 0 -1.664026 -0.540159 -0.181613 17 1 0 -1.528757 -1.343264 -0.918260 18 1 0 -2.167842 -0.975651 0.688169 19 1 0 -2.341441 0.192645 -0.642345 20 1 0 0.088594 0.703281 -0.569830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380322 0.000000 3 C 2.490840 1.416579 0.000000 4 C 3.077994 2.470268 1.388180 0.000000 5 C 2.974806 2.949884 2.469985 1.416480 0.000000 6 C 2.353000 2.973738 3.076030 2.489772 1.380278 7 C 3.317418 4.160768 4.466965 3.847457 2.522540 8 H 3.167705 4.223631 4.854529 4.517425 3.334977 9 H 4.128629 5.041924 5.242374 4.495203 3.155026 10 H 3.956440 4.564242 4.759141 4.021915 2.660142 11 H 2.301297 3.098522 3.235659 2.835166 2.103888 12 H 3.904154 3.827303 3.295794 2.128630 1.093637 13 H 4.152299 3.403475 2.112427 1.089566 2.150452 14 H 3.418290 2.150226 1.089567 2.112370 3.403429 15 H 2.124092 1.093661 2.128143 3.295321 3.827433 16 C 1.508899 2.522231 3.847615 4.467761 4.161318 17 H 2.164309 3.333952 4.516753 4.854419 4.223276 18 H 2.166020 2.659298 4.020816 4.758657 4.564850 19 H 2.170365 3.155929 4.496924 5.244488 5.042697 20 H 1.076760 2.104584 2.838295 3.240456 3.101001 6 7 8 9 10 6 C 0.000000 7 C 1.508857 0.000000 8 H 2.164419 1.098127 0.000000 9 H 2.170207 1.099173 1.759420 0.000000 10 H 2.165945 1.095443 1.767580 1.779081 0.000000 11 H 1.076824 2.183931 2.631334 2.484887 3.081324 12 H 2.124478 2.702451 3.626291 3.278045 2.407059 13 H 3.417682 4.672855 5.446891 5.237996 4.698493 14 H 4.150458 5.530872 5.919395 6.308897 5.751494 15 H 3.904358 4.923349 4.852527 5.887893 5.202867 16 C 3.319619 3.712647 3.108425 4.548665 4.301190 17 H 3.170715 3.108400 2.277721 3.880621 3.704439 18 H 3.960134 4.305602 3.711642 5.259450 4.664928 19 H 4.129273 4.545433 3.875368 5.243560 5.252640 20 H 2.299545 3.356775 3.300368 3.919583 4.202384 11 12 13 14 15 11 H 0.000000 12 H 3.007566 0.000000 13 H 3.778107 2.443219 0.000000 14 H 4.290165 4.090269 2.359256 0.000000 15 H 4.129085 4.560411 4.089091 2.441988 0.000000 16 C 3.363152 4.921670 5.531131 4.672289 2.701231 17 H 3.310207 4.849014 5.918653 5.445534 3.624309 18 H 4.208665 5.201554 5.749905 4.696148 2.405025 19 H 3.924361 5.886473 6.310859 5.239353 3.278232 20 H 1.756256 4.130335 4.295504 3.780996 3.007524 16 17 18 19 20 16 C 0.000000 17 H 1.098146 0.000000 18 H 1.095447 1.767536 0.000000 19 H 1.099167 1.759433 1.779135 0.000000 20 H 2.183697 2.631649 3.081051 2.484166 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): 2.1503245 2.1083550 1.1265288 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 351.3625276335 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= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= -0.000009 0.000044 -0.000023 Rot= 1.000000 0.000004 0.000006 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) = -311.984956618 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.017315581 0.009896882 0.006442293 2 6 -0.000003073 0.000001880 0.000006664 3 6 -0.000002565 -0.000002457 -0.000005261 4 6 0.000000232 0.000004792 0.000007302 5 6 -0.000005829 0.000007455 0.000000023 6 6 0.017328517 -0.009910734 -0.006439747 7 6 0.000000573 -0.000002889 -0.000000222 8 1 0.000000514 0.000001222 -0.000000939 9 1 0.000000903 0.000000433 0.000000325 10 1 -0.000001033 0.000000614 0.000000514 11 1 -0.000002157 0.000002328 -0.000004701 12 1 -0.000002804 -0.000001913 0.000001166 13 1 -0.000001389 0.000000913 0.000000031 14 1 0.000000728 -0.000000269 -0.000000306 15 1 -0.000000952 0.000001077 -0.000000867 16 6 0.000001582 -0.000004762 0.000000867 17 1 -0.000000434 0.000000414 -0.000000873 18 1 -0.000000090 0.000001775 -0.000001571 19 1 0.000001488 0.000001660 -0.000002064 20 1 0.000001371 0.000001579 -0.000002633 ------------------------------------------------------------------- Cartesian Forces: Max 0.017328517 RMS 0.003828080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020394386 RMS 0.002283387 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 1 2 3 4 5 6 7 8 9 10 DE= -7.10D-09 DEPred=-4.75D-09 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.56D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00090 0.00116 0.00640 0.01033 0.01858 Eigenvalues --- 0.02056 0.02323 0.02429 0.02808 0.03406 Eigenvalues --- 0.04051 0.06769 0.06804 0.06836 0.07036 Eigenvalues --- 0.09558 0.11566 0.12271 0.12842 0.13725 Eigenvalues --- 0.14483 0.15177 0.15709 0.15886 0.16050 Eigenvalues --- 0.16190 0.16343 0.16407 0.17844 0.20900 Eigenvalues --- 0.22022 0.23152 0.25478 0.28043 0.29793 Eigenvalues --- 0.31961 0.33795 0.33953 0.34064 0.34133 Eigenvalues --- 0.34204 0.34294 0.34652 0.34687 0.34981 Eigenvalues --- 0.35087 0.35187 0.35977 0.37637 0.43078 Eigenvalues --- 0.49586 0.51796 0.896041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.31955586D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.77964 -0.77964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057133 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 -0.00013 0.00000 -0.00002 -0.00002 2.60841 R2 4.44653 0.02039 0.00000 0.00000 0.00000 4.44653 R3 2.85141 -0.00000 -0.00001 -0.00000 -0.00001 2.85140 R4 2.03478 0.00000 0.00001 0.00001 0.00001 2.03479 R5 2.67695 0.00030 -0.00003 -0.00001 -0.00004 2.67690 R6 2.06672 0.00000 -0.00000 -0.00000 -0.00000 2.06671 R7 2.62328 0.00056 0.00001 -0.00000 0.00001 2.62329 R8 2.05898 -0.00000 0.00000 -0.00000 -0.00000 2.05898 R9 2.67676 0.00033 -0.00001 0.00001 -0.00001 2.67675 R10 2.05898 -0.00000 0.00000 -0.00000 0.00000 2.05898 R11 2.60835 -0.00011 0.00000 0.00002 0.00002 2.60837 R12 2.06667 0.00000 0.00000 0.00000 0.00001 2.06668 R13 2.85133 0.00000 0.00001 0.00000 0.00001 2.85134 R14 2.03490 0.00000 -0.00002 -0.00000 -0.00002 2.03488 R15 2.07516 -0.00000 0.00000 -0.00000 0.00000 2.07516 R16 2.07714 0.00000 -0.00000 0.00000 -0.00000 2.07713 R17 2.07009 -0.00000 0.00000 -0.00000 0.00000 2.07009 R18 2.07520 0.00000 -0.00000 -0.00000 -0.00000 2.07519 R19 2.07009 -0.00000 0.00000 -0.00000 0.00000 2.07009 R20 2.07712 0.00000 -0.00000 -0.00000 -0.00000 2.07712 A1 2.12145 0.00000 0.00003 0.00002 0.00005 2.12149 A2 2.04773 -0.00000 -0.00009 -0.00004 -0.00013 2.04761 A3 1.99328 -0.00000 0.00005 0.00001 0.00006 1.99333 A4 2.19711 0.00082 -0.00009 -0.00006 -0.00015 2.19697 A5 2.05685 -0.00038 0.00005 0.00002 0.00008 2.05692 A6 2.01309 -0.00041 0.00005 0.00004 0.00009 2.01318 A7 2.15480 0.00170 -0.00002 -0.00001 -0.00004 2.15476 A8 2.05231 -0.00081 0.00004 0.00002 0.00006 2.05237 A9 2.03262 -0.00086 -0.00000 0.00000 0.00000 2.03262 A10 2.15450 0.00172 0.00003 0.00001 0.00003 2.15453 A11 2.03271 -0.00087 -0.00000 -0.00000 -0.00000 2.03271 A12 2.05281 -0.00081 -0.00005 -0.00002 -0.00007 2.05273 A13 2.19563 0.00087 0.00013 0.00007 0.00020 2.19583 A14 2.01399 -0.00043 -0.00007 -0.00004 -0.00011 2.01388 A15 2.05755 -0.00040 -0.00006 -0.00003 -0.00010 2.05746 A16 2.12199 0.00000 -0.00005 -0.00000 -0.00005 2.12194 A17 2.04660 0.00000 0.00010 0.00006 0.00016 2.04676 A18 1.99360 -0.00000 -0.00001 -0.00003 -0.00004 1.99356 A19 1.94204 -0.00000 -0.00002 -0.00001 -0.00003 1.94201 A20 1.94905 -0.00000 0.00002 -0.00001 0.00002 1.94907 A21 1.94705 0.00000 0.00001 0.00001 0.00002 1.94707 A22 1.85699 0.00000 0.00000 -0.00000 0.00000 1.85699 A23 1.87405 0.00000 -0.00002 0.00001 -0.00001 1.87404 A24 1.89054 0.00000 0.00000 0.00001 0.00001 1.89055 A25 1.94181 0.00000 0.00001 0.00001 0.00002 1.94183 A26 1.94711 0.00000 -0.00002 -0.00000 -0.00002 1.94709 A27 1.94923 -0.00000 -0.00000 -0.00001 -0.00001 1.94922 A28 1.87396 0.00000 0.00000 0.00000 0.00000 1.87396 A29 1.85699 -0.00000 0.00001 -0.00000 0.00001 1.85700 A30 1.89063 0.00000 -0.00000 0.00000 -0.00000 1.89063 D1 2.85640 0.00009 0.00014 0.00011 0.00025 2.85665 D2 -0.08346 -0.00009 0.00006 0.00007 0.00013 -0.08333 D3 -0.82297 0.00009 0.00012 0.00010 0.00022 -0.82275 D4 2.52035 -0.00009 0.00004 0.00006 0.00011 2.52046 D5 -2.39730 0.00000 -0.00021 0.00010 -0.00011 -2.39740 D6 -0.30503 0.00000 -0.00021 0.00011 -0.00010 -0.30513 D7 1.81369 0.00000 -0.00023 0.00010 -0.00012 1.81356 D8 1.26667 -0.00000 -0.00015 0.00013 -0.00003 1.26664 D9 -2.92425 0.00000 -0.00015 0.00013 -0.00002 -2.92427 D10 -0.80553 0.00000 -0.00017 0.00013 -0.00004 -0.80558 D11 -0.64857 -0.00026 0.00003 0.00001 0.00004 -0.64853 D12 2.81701 -0.00022 -0.00004 -0.00003 -0.00006 2.81695 D13 2.29572 -0.00008 0.00011 0.00004 0.00015 2.29587 D14 -0.52188 -0.00004 0.00004 0.00001 0.00005 -0.52183 D15 0.00159 0.00000 -0.00025 -0.00012 -0.00037 0.00122 D16 -2.82050 0.00004 -0.00014 -0.00007 -0.00021 -2.82071 D17 2.82255 -0.00004 -0.00018 -0.00008 -0.00026 2.82229 D18 0.00046 0.00000 -0.00007 -0.00003 -0.00010 0.00036 D19 0.64858 0.00027 -0.00005 0.00003 -0.00002 0.64856 D20 -2.29661 0.00008 -0.00002 0.00007 0.00005 -2.29656 D21 -2.81592 0.00023 -0.00016 -0.00002 -0.00017 -2.81610 D22 0.52207 0.00004 -0.00012 0.00002 -0.00010 0.52197 D23 -2.85914 -0.00010 0.00025 0.00009 0.00034 -2.85880 D24 0.82068 -0.00009 0.00017 0.00005 0.00022 0.82090 D25 0.08165 0.00009 0.00022 0.00005 0.00027 0.08192 D26 -2.52171 0.00009 0.00013 0.00002 0.00015 -2.52156 D27 2.40017 0.00000 -0.00044 0.00001 -0.00043 2.39974 D28 -1.81078 0.00000 -0.00043 -0.00001 -0.00044 -1.81122 D29 0.30767 0.00000 -0.00041 -0.00000 -0.00041 0.30726 D30 -1.26465 0.00000 -0.00032 0.00006 -0.00026 -1.26490 D31 0.80759 0.00000 -0.00031 0.00004 -0.00027 0.80732 D32 2.92603 0.00000 -0.00029 0.00006 -0.00023 2.92580 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-4.248935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3803 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.353 -DE/DX = 0.0204 ! ! R3 R(1,16) 1.5089 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4166 -DE/DX = 0.0003 ! ! R6 R(2,15) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3882 -DE/DX = 0.0006 ! ! R8 R(3,14) 1.0896 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4165 -DE/DX = 0.0003 ! ! R10 R(4,13) 1.0896 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3803 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0936 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5089 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0768 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0992 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0981 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.55 -DE/DX = 0.0 ! ! A2 A(2,1,20) 117.3264 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.2062 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.8854 -DE/DX = 0.0008 ! ! A5 A(1,2,15) 117.8486 -DE/DX = -0.0004 ! ! A6 A(3,2,15) 115.3415 -DE/DX = -0.0004 ! ! A7 A(2,3,4) 123.4608 -DE/DX = 0.0017 ! ! A8 A(2,3,14) 117.5888 -DE/DX = -0.0008 ! ! A9 A(4,3,14) 116.4607 -DE/DX = -0.0009 ! ! A10 A(3,4,5) 123.4439 -DE/DX = 0.0017 ! ! A11 A(3,4,13) 116.4659 -DE/DX = -0.0009 ! ! A12 A(5,4,13) 117.6171 -DE/DX = -0.0008 ! ! A13 A(4,5,6) 125.8006 -DE/DX = 0.0009 ! ! A14 A(4,5,12) 115.3932 -DE/DX = -0.0004 ! ! A15 A(6,5,12) 117.8892 -DE/DX = -0.0004 ! ! A16 A(5,6,7) 121.5813 -DE/DX = 0.0 ! ! A17 A(5,6,11) 117.2616 -DE/DX = 0.0 ! ! A18 A(7,6,11) 114.225 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.2707 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.6725 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.558 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.3976 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.3752 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.3202 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2577 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.561 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.6826 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.3697 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.3978 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3252 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 163.6596 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -4.7821 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -47.1529 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 144.4054 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -137.355 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -17.4769 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 103.9165 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 72.5747 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -167.5472 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -46.1537 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -37.1604 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) 161.4028 -DE/DX = -0.0002 ! ! D13 D(15,2,3,4) 131.5352 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -29.9016 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0912 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -161.6029 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 161.7201 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.0261 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 37.161 -DE/DX = 0.0003 ! ! D20 D(3,4,5,12) -131.5862 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -161.3405 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 29.9123 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -163.8167 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 47.0216 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 4.6785 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -144.4832 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) 137.5199 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -103.75 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 17.628 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -72.4589 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 46.2713 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 167.6492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02734658 RMS(Int)= 0.00171930 Iteration 2 RMS(Cart)= 0.00008723 RMS(Int)= 0.00171872 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00171872 Iteration 1 RMS(Cart)= 0.00074079 RMS(Int)= 0.00004662 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00004724 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00004727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365773 0.093562 0.201322 2 6 0 -0.049258 0.397072 1.509822 3 6 0 1.248015 0.662607 2.015202 4 6 0 2.395548 0.004628 1.589574 5 6 0 2.404213 -1.008703 0.598769 6 6 0 1.619918 -1.041096 -0.536237 7 6 0 1.437436 -2.308326 -1.334669 8 1 0 0.391526 -2.437542 -1.643317 9 1 0 2.034099 -2.296016 -2.257719 10 1 0 1.719042 -3.193760 -0.754409 11 1 0 1.559658 -0.138418 -1.120246 12 1 0 2.957265 -1.914669 0.862228 13 1 0 3.259847 0.067497 2.250022 14 1 0 1.316943 1.181909 2.970571 15 1 0 -0.824541 0.253483 2.267718 16 6 0 -1.694175 -0.519457 -0.167896 17 1 0 -1.570739 -1.321123 -0.908179 18 1 0 -2.193340 -0.954292 0.704891 19 1 0 -2.370599 0.219345 -0.620427 20 1 0 0.063418 0.713397 -0.567459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380026 0.000000 3 C 2.493649 1.417334 0.000000 4 C 3.091932 2.477387 1.389578 0.000000 5 C 3.007619 2.970815 2.477167 1.417254 0.000000 6 C 2.403000 3.006797 3.090430 2.492832 1.380002 7 C 3.373410 4.197685 4.481513 3.849536 2.522272 8 H 3.222217 4.262818 4.871270 4.520164 3.334583 9 H 4.185254 5.078136 5.256352 4.497251 3.154945 10 H 4.008287 4.598664 4.771183 4.022636 2.659892 11 H 2.346837 3.129316 3.251123 2.839419 2.103730 12 H 3.938574 3.847428 3.300490 2.127970 1.093641 13 H 4.164489 3.406859 2.111104 1.089567 2.148709 14 H 3.418300 2.148550 1.089567 2.111050 3.406815 15 H 2.122742 1.093658 2.127590 3.300118 3.847513 16 C 1.508896 2.522006 3.849633 4.482097 4.198085 17 H 2.164317 3.333741 4.519593 4.871121 4.262481 18 H 2.166006 2.659170 4.021716 4.770752 4.599099 19 H 2.170350 3.155657 4.498599 5.257981 5.078718 20 H 1.076766 2.104246 2.841829 3.254838 3.131300 6 7 8 9 10 6 C 0.000000 7 C 1.508863 0.000000 8 H 2.164402 1.098130 0.000000 9 H 2.170224 1.099172 1.759422 0.000000 10 H 2.165962 1.095443 1.767576 1.779085 0.000000 11 H 1.076812 2.183899 2.631370 2.484787 3.081291 12 H 2.123047 2.700222 3.624109 3.275931 2.404742 13 H 3.417833 4.670730 5.446152 5.235301 4.694303 14 H 4.163082 5.543587 5.936733 6.320229 5.760525 15 H 3.938715 4.965541 4.900676 5.928857 5.242762 16 C 3.375054 3.790566 3.194693 4.628557 4.375608 17 H 3.224446 3.194618 2.374301 3.970709 3.788546 18 H 4.011093 4.379011 3.794159 5.333715 4.738302 19 H 4.185693 4.626056 3.966697 5.330022 5.328453 20 H 2.345615 3.406956 3.345675 3.974560 4.247578 11 12 13 14 15 11 H 0.000000 12 H 3.006422 0.000000 13 H 3.780443 2.438546 0.000000 14 H 4.305458 4.089568 2.352867 0.000000 15 H 4.161285 4.580212 4.088659 2.437608 0.000000 16 C 3.411684 4.964238 5.543751 4.670274 2.699243 17 H 3.353081 4.897903 5.936081 5.445052 3.622502 18 H 4.252266 5.241736 5.759229 4.692414 2.403072 19 H 3.978032 5.927766 6.321745 5.236389 3.276101 20 H 1.808286 4.162341 4.309587 3.782656 3.006364 16 17 18 19 20 16 C 0.000000 17 H 1.098145 0.000000 18 H 1.095447 1.767538 0.000000 19 H 1.099165 1.759437 1.779132 0.000000 20 H 2.183739 2.631698 3.081074 2.484217 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): 2.1168026 2.0889099 1.1117896 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 350.0314228320 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-13362/557159/Gau-28195.chk" B after Tr= -0.001412 -0.001009 -0.002118 Rot= 1.000000 -0.000066 0.000043 0.000030 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) = -311.986723584 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.017060870 0.010953445 0.008295178 2 6 -0.000449783 -0.001776689 -0.002424122 3 6 0.003003920 -0.000841373 -0.000267450 4 6 -0.001886313 0.001965595 0.001559015 5 6 -0.002466676 -0.000619848 -0.001698260 6 6 0.018993809 -0.009667139 -0.005119213 7 6 -0.000169004 0.000139025 0.000205214 8 1 -0.000146459 0.000103379 0.000053867 9 1 -0.000002273 0.000023171 -0.000091079 10 1 0.000006267 0.000012722 -0.000011671 11 1 -0.002791260 0.001512982 0.000658476 12 1 -0.000296673 -0.000217148 0.000285277 13 1 0.000146794 0.000237111 -0.000085469 14 1 0.000086169 0.000270441 -0.000062593 15 1 0.000082076 -0.000432784 0.000143642 16 6 0.000277921 -0.000114818 0.000037006 17 1 0.000158136 -0.000068157 -0.000061065 18 1 -0.000000012 0.000017854 -0.000011603 19 1 -0.000027871 0.000037780 -0.000084797 20 1 0.002542103 -0.001535552 -0.001320353 ------------------------------------------------------------------- Cartesian Forces: Max 0.018993809 RMS 0.004124069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016111907 RMS 0.001953903 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 --- 0.00090 0.00116 0.00640 0.01033 0.01857 Eigenvalues --- 0.02055 0.02321 0.02427 0.02807 0.03405 Eigenvalues --- 0.04051 0.06769 0.06804 0.06836 0.07036 Eigenvalues --- 0.09559 0.11568 0.12272 0.12844 0.13726 Eigenvalues --- 0.14486 0.15179 0.15710 0.15887 0.16050 Eigenvalues --- 0.16191 0.16343 0.16407 0.17846 0.20898 Eigenvalues --- 0.22022 0.23152 0.25478 0.28042 0.29793 Eigenvalues --- 0.31961 0.33795 0.33953 0.34064 0.34133 Eigenvalues --- 0.34204 0.34294 0.34652 0.34687 0.34981 Eigenvalues --- 0.35087 0.35187 0.35977 0.37638 0.43079 Eigenvalues --- 0.49586 0.51790 0.896051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.16735121D-04 EMin= 8.95664107D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03891940 RMS(Int)= 0.00074289 Iteration 2 RMS(Cart)= 0.00113985 RMS(Int)= 0.00015035 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00015035 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60787 -0.00200 0.00000 -0.01899 -0.01898 2.58889 R2 4.54101 0.01611 0.00000 0.00000 0.00000 4.54101 R3 2.85140 -0.00028 0.00000 -0.00232 -0.00232 2.84908 R4 2.03479 0.00107 0.00000 -0.00260 -0.00260 2.03219 R5 2.67837 0.00130 0.00000 0.01787 0.01783 2.69620 R6 2.06671 0.00010 0.00000 0.00034 0.00034 2.06706 R7 2.62592 -0.00232 0.00000 -0.01826 -0.01834 2.60759 R8 2.05898 0.00008 0.00000 0.00036 0.00036 2.05934 R9 2.67822 0.00133 0.00000 0.01696 0.01692 2.69514 R10 2.05898 0.00008 0.00000 0.00035 0.00035 2.05933 R11 2.60783 -0.00198 0.00000 -0.01987 -0.01985 2.58797 R12 2.06668 0.00010 0.00000 0.00004 0.00004 2.06672 R13 2.85134 -0.00028 0.00000 -0.00229 -0.00229 2.84905 R14 2.03488 0.00107 0.00000 -0.00222 -0.00222 2.03266 R15 2.07516 0.00011 0.00000 0.00072 0.00072 2.07588 R16 2.07713 0.00008 0.00000 -0.00029 -0.00029 2.07684 R17 2.07009 -0.00002 0.00000 0.00022 0.00022 2.07030 R18 2.07519 0.00011 0.00000 0.00078 0.00078 2.07597 R19 2.07009 -0.00002 0.00000 0.00013 0.00013 2.07023 R20 2.07712 0.00008 0.00000 -0.00031 -0.00031 2.07681 A1 2.12149 0.00048 0.00000 0.00893 0.00842 2.12991 A2 2.04761 0.00016 0.00000 0.01343 0.01292 2.06053 A3 1.99333 0.00003 0.00000 0.00465 0.00407 1.99741 A4 2.20089 0.00052 0.00000 0.00109 0.00098 2.20187 A5 2.05512 -0.00033 0.00000 0.00220 0.00225 2.05737 A6 2.01124 -0.00013 0.00000 -0.00388 -0.00383 2.00741 A7 2.16269 0.00169 0.00000 -0.00924 -0.00947 2.15322 A8 2.04862 -0.00074 0.00000 0.00315 0.00325 2.05187 A9 2.02864 -0.00069 0.00000 0.00892 0.00902 2.03766 A10 2.16246 0.00170 0.00000 -0.01063 -0.01088 2.15158 A11 2.02872 -0.00070 0.00000 0.00946 0.00955 2.03827 A12 2.04898 -0.00075 0.00000 0.00512 0.00519 2.05418 A13 2.19975 0.00057 0.00000 -0.00556 -0.00567 2.19408 A14 2.01194 -0.00016 0.00000 0.00007 0.00013 2.01207 A15 2.05566 -0.00035 0.00000 0.00491 0.00495 2.06062 A16 2.12194 0.00047 0.00000 0.01036 0.00989 2.13184 A17 2.04676 0.00018 0.00000 0.00902 0.00852 2.05528 A18 1.99356 0.00003 0.00000 0.00653 0.00602 1.99958 A19 1.94201 -0.00024 0.00000 0.00007 0.00007 1.94208 A20 1.94907 0.00004 0.00000 0.00064 0.00064 1.94971 A21 1.94707 0.00005 0.00000 0.00000 0.00000 1.94707 A22 1.85699 0.00006 0.00000 -0.00044 -0.00044 1.85655 A23 1.87404 0.00007 0.00000 -0.00048 -0.00048 1.87356 A24 1.89055 0.00002 0.00000 0.00016 0.00016 1.89071 A25 1.94183 -0.00023 0.00000 -0.00113 -0.00113 1.94070 A26 1.94709 0.00005 0.00000 0.00013 0.00013 1.94722 A27 1.94922 0.00004 0.00000 0.00087 0.00087 1.95009 A28 1.87396 0.00007 0.00000 -0.00034 -0.00034 1.87362 A29 1.85700 0.00006 0.00000 -0.00029 -0.00029 1.85672 A30 1.89063 0.00001 0.00000 0.00073 0.00073 1.89136 D1 2.85707 0.00069 0.00000 0.02129 0.02115 2.87822 D2 -0.08376 0.00028 0.00000 0.02538 0.02527 -0.05848 D3 -0.82233 0.00207 0.00000 0.07815 0.07825 -0.74407 D4 2.52003 0.00167 0.00000 0.08224 0.08237 2.60240 D5 -2.39740 0.00071 0.00000 0.05895 0.05894 -2.33846 D6 -0.30513 0.00068 0.00000 0.05784 0.05783 -0.24730 D7 1.81356 0.00076 0.00000 0.05949 0.05948 1.87304 D8 1.26664 -0.00067 0.00000 0.00126 0.00127 1.26791 D9 -2.92427 -0.00070 0.00000 0.00015 0.00016 -2.92411 D10 -0.80558 -0.00062 0.00000 0.00180 0.00181 -0.80377 D11 -0.64973 0.00061 0.00000 -0.04328 -0.04325 -0.69299 D12 2.81593 -0.00016 0.00000 -0.05538 -0.05535 2.76059 D13 2.29550 0.00098 0.00000 -0.04669 -0.04668 2.24882 D14 -0.52202 0.00021 0.00000 -0.05878 -0.05877 -0.58079 D15 0.00122 0.00000 0.00000 0.00855 0.00855 0.00977 D16 -2.82053 -0.00075 0.00000 -0.00691 -0.00693 -2.82746 D17 2.82212 0.00075 0.00000 0.01959 0.01961 2.84173 D18 0.00036 0.00000 0.00000 0.00413 0.00413 0.00449 D19 0.64977 -0.00060 0.00000 0.04049 0.04046 0.69023 D20 -2.29618 -0.00097 0.00000 0.04343 0.04342 -2.25277 D21 -2.81507 0.00017 0.00000 0.05680 0.05677 -2.75830 D22 0.52216 -0.00020 0.00000 0.05974 0.05973 0.58188 D23 -2.85923 -0.00068 0.00000 -0.03161 -0.03153 -2.89075 D24 0.82048 -0.00206 0.00000 -0.08666 -0.08670 0.73377 D25 0.08235 -0.00028 0.00000 -0.03513 -0.03508 0.04727 D26 -2.52113 -0.00166 0.00000 -0.09018 -0.09026 -2.61139 D27 2.39974 -0.00071 0.00000 -0.05959 -0.05961 2.34013 D28 -1.81122 -0.00076 0.00000 -0.05968 -0.05971 -1.87093 D29 0.30726 -0.00068 0.00000 -0.05902 -0.05905 0.24821 D30 -1.26490 0.00067 0.00000 -0.00541 -0.00539 -1.27029 D31 0.80732 0.00062 0.00000 -0.00551 -0.00548 0.80184 D32 2.92580 0.00070 0.00000 -0.00485 -0.00482 2.92098 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.110986 0.001800 NO RMS Displacement 0.038679 0.001200 NO Predicted change in Energy=-4.916661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363769 0.090113 0.207579 2 6 0 -0.044303 0.380402 1.507781 3 6 0 1.259264 0.671331 2.009521 4 6 0 2.397099 0.009667 1.595291 5 6 0 2.387016 -1.025356 0.614123 6 6 0 1.626536 -1.039853 -0.524726 7 6 0 1.431294 -2.290945 -1.343055 8 1 0 0.376255 -2.427478 -1.616866 9 1 0 1.993592 -2.251494 -2.286509 10 1 0 1.744234 -3.184974 -0.792576 11 1 0 1.540367 -0.123442 -1.081287 12 1 0 2.898534 -1.947839 0.903030 13 1 0 3.273097 0.089205 2.238611 14 1 0 1.327294 1.225199 2.945563 15 1 0 -0.805962 0.204996 2.273020 16 6 0 -1.687341 -0.523459 -0.172869 17 1 0 -1.551634 -1.354933 -0.877894 18 1 0 -2.213880 -0.919793 0.702250 19 1 0 -2.343815 0.202604 -0.672540 20 1 0 0.094626 0.676145 -0.568892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369982 0.000000 3 C 2.493801 1.426769 0.000000 4 C 3.091052 2.470940 1.379875 0.000000 5 C 2.996058 2.947217 2.469354 1.426206 0.000000 6 C 2.403000 2.989969 3.079846 2.487917 1.369495 7 C 3.360975 4.176212 4.477101 3.854798 2.519060 8 H 3.196014 4.221905 4.851083 4.510148 3.314577 9 H 4.154606 5.047428 5.247668 4.510437 3.173620 10 H 4.021217 4.604608 4.791455 4.041519 2.656299 11 H 2.309224 3.077063 3.203714 2.813499 2.098733 12 H 3.908902 3.800884 3.282009 2.135999 1.093661 13 H 4.165559 3.409406 2.108762 1.089752 2.160172 14 H 3.412428 2.159207 1.089757 2.108373 3.409343 15 H 2.115367 1.093839 2.133555 3.279797 3.802738 16 C 1.507666 2.518159 3.856531 4.482551 4.179910 17 H 2.162738 3.312835 4.510439 4.855025 4.224654 18 H 2.165069 2.654516 4.037742 4.787750 4.602951 19 H 2.169757 3.173825 4.516119 5.258949 5.054122 20 H 1.075391 2.102222 2.829244 3.229437 3.090256 6 7 8 9 10 6 C 0.000000 7 C 1.507651 0.000000 8 H 2.163672 1.098509 0.000000 9 H 2.169489 1.099019 1.759310 0.000000 10 H 2.164981 1.095557 1.767659 1.779157 0.000000 11 H 1.075637 2.185975 2.636396 2.487283 3.081865 12 H 2.116815 2.704701 3.597474 3.329308 2.395411 13 H 3.409100 4.678213 5.439677 5.252877 4.716542 14 H 4.154866 5.546740 5.921341 6.317114 5.796305 15 H 3.910765 4.930622 4.843426 5.887373 5.233859 16 C 3.372277 3.770839 3.157348 4.582887 4.386731 17 H 3.213218 3.160752 2.326627 3.918756 3.770819 18 H 4.033446 4.398935 3.789488 5.330003 4.799190 19 H 4.162840 4.573711 3.899727 5.238377 5.310579 20 H 2.300728 3.345091 3.287863 3.889390 4.204698 11 12 13 14 15 11 H 0.000000 12 H 3.018370 0.000000 13 H 3.750906 2.464472 0.000000 14 H 4.252030 4.087653 2.361443 0.000000 15 H 4.106642 4.498318 4.080847 2.458436 0.000000 16 C 3.376883 4.921043 5.549463 4.676585 2.699972 17 H 3.334428 4.829826 5.922513 5.437290 3.594115 18 H 4.231968 5.218617 5.786657 4.708859 2.390544 19 H 3.919216 5.881245 6.327508 5.254846 3.322848 20 H 1.729757 4.112633 4.281267 3.764614 3.018195 16 17 18 19 20 16 C 0.000000 17 H 1.098556 0.000000 18 H 1.095516 1.767702 0.000000 19 H 1.098998 1.759444 1.779524 0.000000 20 H 2.184329 2.632666 3.080912 2.486157 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): 2.1153934 2.1098391 1.1173902 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 350.7739983755 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-13362/557159/Gau-28195.chk" B after Tr= 0.002435 0.000052 0.002862 Rot= 1.000000 -0.000517 0.000323 0.000189 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) = -311.987180953 A.U. after 13 cycles NFock= 13 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 -0.021638335 0.012256981 0.007425839 2 6 0.000279360 0.000149361 0.000854275 3 6 -0.000490592 -0.000011314 0.000312075 4 6 0.000307480 -0.000478571 0.000056493 5 6 0.000357742 -0.000012680 0.001089300 6 6 0.021281593 -0.012322046 -0.008764524 7 6 -0.000256165 -0.000178881 0.000001034 8 1 -0.000016626 0.000040365 -0.000004029 9 1 0.000033387 0.000057646 0.000028272 10 1 -0.000007720 0.000065754 -0.000000580 11 1 -0.000092588 0.000232458 -0.000240667 12 1 0.000112492 0.000030235 -0.000067876 13 1 0.000067829 0.000201861 -0.000192100 14 1 -0.000017664 0.000098274 -0.000103317 15 1 -0.000010803 0.000021322 -0.000039083 16 6 -0.000051521 -0.000263874 0.000000309 17 1 0.000007853 -0.000000052 -0.000014289 18 1 -0.000013061 0.000032444 -0.000037472 19 1 0.000012614 0.000037552 -0.000007374 20 1 0.000134723 0.000043165 -0.000296290 ------------------------------------------------------------------- Cartesian Forces: Max 0.021638335 RMS 0.004758321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025073111 RMS 0.002814202 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= -4.57D-04 DEPred=-4.92D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.6834D+00 8.3254D-01 Trust test= 9.30D-01 RLast= 2.78D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00118 0.00682 0.01052 0.01860 Eigenvalues --- 0.02053 0.02281 0.02413 0.02847 0.03362 Eigenvalues --- 0.04015 0.06769 0.06803 0.06830 0.07040 Eigenvalues --- 0.09542 0.11590 0.12300 0.12886 0.13756 Eigenvalues --- 0.14488 0.15202 0.15716 0.15900 0.16051 Eigenvalues --- 0.16188 0.16380 0.16433 0.17860 0.20847 Eigenvalues --- 0.22019 0.23088 0.25442 0.28207 0.29811 Eigenvalues --- 0.32590 0.33798 0.33950 0.34067 0.34146 Eigenvalues --- 0.34200 0.34305 0.34649 0.34704 0.34993 Eigenvalues --- 0.35086 0.35210 0.35843 0.37699 0.43102 Eigenvalues --- 0.49595 0.51933 0.896001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.58984845D-05 EMin= 8.96851249D-04 Quartic linear search produced a step of -0.02451. Iteration 1 RMS(Cart)= 0.00712618 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 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 2.58889 0.00066 0.00047 0.00193 0.00239 2.59129 R2 4.54101 0.02507 -0.00000 0.00000 -0.00000 4.54101 R3 2.84908 0.00013 0.00006 0.00014 0.00019 2.84927 R4 2.03219 0.00029 0.00006 0.00083 0.00089 2.03309 R5 2.69620 0.00028 -0.00044 -0.00065 -0.00108 2.69512 R6 2.06706 -0.00002 -0.00001 -0.00010 -0.00011 2.06694 R7 2.60759 0.00125 0.00045 0.00116 0.00161 2.60920 R8 2.05934 -0.00004 -0.00001 -0.00012 -0.00013 2.05921 R9 2.69514 0.00043 -0.00041 -0.00032 -0.00074 2.69440 R10 2.05933 -0.00004 -0.00001 -0.00008 -0.00009 2.05924 R11 2.58797 0.00102 0.00049 0.00267 0.00316 2.59113 R12 2.06672 0.00001 -0.00000 0.00006 0.00006 2.06678 R13 2.84905 0.00003 0.00006 -0.00018 -0.00012 2.84893 R14 2.03266 0.00033 0.00005 0.00072 0.00078 2.03343 R15 2.07588 0.00001 -0.00002 0.00003 0.00001 2.07589 R16 2.07684 -0.00000 0.00001 0.00007 0.00008 2.07692 R17 2.07030 -0.00006 -0.00001 -0.00016 -0.00017 2.07014 R18 2.07597 0.00001 -0.00002 -0.00001 -0.00003 2.07594 R19 2.07023 -0.00004 -0.00000 -0.00005 -0.00005 2.07017 R20 2.07681 0.00002 0.00001 0.00002 0.00003 2.07684 A1 2.12991 0.00008 -0.00021 0.00066 0.00046 2.13038 A2 2.06053 0.00007 -0.00032 -0.00029 -0.00059 2.05994 A3 1.99741 -0.00009 -0.00010 0.00108 0.00100 1.99840 A4 2.20187 0.00090 -0.00002 -0.00175 -0.00177 2.20010 A5 2.05737 -0.00043 -0.00006 0.00032 0.00026 2.05764 A6 2.00741 -0.00042 0.00009 0.00181 0.00190 2.00931 A7 2.15322 0.00213 0.00023 -0.00010 0.00013 2.15335 A8 2.05187 -0.00103 -0.00008 0.00101 0.00092 2.05279 A9 2.03766 -0.00102 -0.00022 0.00074 0.00051 2.03817 A10 2.15158 0.00216 0.00027 0.00043 0.00070 2.15228 A11 2.03827 -0.00109 -0.00023 0.00064 0.00041 2.03868 A12 2.05418 -0.00100 -0.00013 0.00005 -0.00008 2.05410 A13 2.19408 0.00101 0.00014 0.00129 0.00143 2.19551 A14 2.01207 -0.00051 -0.00000 -0.00002 -0.00003 2.01204 A15 2.06062 -0.00044 -0.00012 -0.00078 -0.00091 2.05971 A16 2.13184 0.00020 -0.00024 0.00026 0.00003 2.13187 A17 2.05528 -0.00001 -0.00021 0.00206 0.00186 2.05714 A18 1.99958 -0.00013 -0.00015 -0.00016 -0.00030 1.99928 A19 1.94208 -0.00002 -0.00000 -0.00067 -0.00067 1.94141 A20 1.94971 -0.00009 -0.00002 0.00009 0.00008 1.94979 A21 1.94707 -0.00002 -0.00000 -0.00020 -0.00020 1.94687 A22 1.85655 0.00005 0.00001 0.00021 0.00022 1.85676 A23 1.87356 0.00004 0.00001 0.00031 0.00032 1.87388 A24 1.89071 0.00005 -0.00000 0.00031 0.00030 1.89102 A25 1.94070 -0.00000 0.00003 0.00013 0.00015 1.94085 A26 1.94722 0.00005 -0.00000 -0.00009 -0.00010 1.94713 A27 1.95009 -0.00006 -0.00002 -0.00010 -0.00012 1.94997 A28 1.87362 0.00001 0.00001 0.00013 0.00014 1.87375 A29 1.85672 0.00002 0.00001 -0.00001 -0.00000 1.85672 A30 1.89136 -0.00000 -0.00002 -0.00005 -0.00006 1.89130 D1 2.87822 0.00004 -0.00052 0.00101 0.00049 2.87872 D2 -0.05848 -0.00020 -0.00062 -0.00152 -0.00214 -0.06062 D3 -0.74407 0.00014 -0.00192 0.00473 0.00281 -0.74127 D4 2.60240 -0.00010 -0.00202 0.00220 0.00018 2.60258 D5 -2.33846 0.00005 -0.00144 0.00506 0.00362 -2.33484 D6 -0.24730 0.00009 -0.00142 0.00525 0.00383 -0.24347 D7 1.87304 0.00007 -0.00146 0.00506 0.00360 1.87664 D8 1.26791 -0.00008 -0.00003 0.00181 0.00178 1.26969 D9 -2.92411 -0.00004 -0.00000 0.00200 0.00199 -2.92212 D10 -0.80377 -0.00006 -0.00004 0.00180 0.00176 -0.80201 D11 -0.69299 -0.00028 0.00106 0.00095 0.00201 -0.69098 D12 2.76059 -0.00035 0.00136 -0.00538 -0.00403 2.75656 D13 2.24882 -0.00006 0.00114 0.00328 0.00442 2.25324 D14 -0.58079 -0.00013 0.00144 -0.00305 -0.00161 -0.58240 D15 0.00977 0.00001 -0.00021 -0.00553 -0.00574 0.00403 D16 -2.82746 -0.00009 0.00017 -0.00979 -0.00962 -2.83708 D17 2.84173 0.00007 -0.00048 0.00080 0.00032 2.84204 D18 0.00449 -0.00003 -0.00010 -0.00346 -0.00356 0.00093 D19 0.69023 0.00041 -0.00099 0.00102 0.00003 0.69026 D20 -2.25277 0.00009 -0.00106 -0.00178 -0.00284 -2.25561 D21 -2.75830 0.00050 -0.00139 0.00541 0.00402 -2.75428 D22 0.58188 0.00017 -0.00146 0.00261 0.00115 0.58303 D23 -2.89075 0.00000 0.00077 0.00682 0.00759 -2.88316 D24 0.73377 -0.00010 0.00212 0.00178 0.00390 0.73767 D25 0.04727 0.00034 0.00086 0.00977 0.01063 0.05790 D26 -2.61139 0.00024 0.00221 0.00473 0.00694 -2.60445 D27 2.34013 -0.00004 0.00146 -0.00727 -0.00581 2.33432 D28 -1.87093 -0.00005 0.00146 -0.00739 -0.00593 -1.87685 D29 0.24821 -0.00006 0.00145 -0.00707 -0.00562 0.24259 D30 -1.27029 0.00009 0.00013 -0.00181 -0.00168 -1.27197 D31 0.80184 0.00008 0.00013 -0.00193 -0.00180 0.80004 D32 2.92098 0.00006 0.00012 -0.00161 -0.00149 2.91948 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.021589 0.001800 NO RMS Displacement 0.007128 0.001200 NO Predicted change in Energy=-8.187877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362651 0.092214 0.208622 2 6 0 -0.045499 0.376874 1.511967 3 6 0 1.257143 0.667454 2.014683 4 6 0 2.397102 0.010915 1.595325 5 6 0 2.389178 -1.022160 0.612655 6 6 0 1.625516 -1.039992 -0.526027 7 6 0 1.427485 -2.293708 -1.339539 8 1 0 0.370736 -2.432684 -1.605442 9 1 0 1.983167 -2.255658 -2.287010 10 1 0 1.745985 -3.185348 -0.788550 11 1 0 1.535064 -0.125173 -1.085314 12 1 0 2.908216 -1.941739 0.897506 13 1 0 3.276100 0.095777 2.233776 14 1 0 1.325419 1.220268 2.951250 15 1 0 -0.808651 0.198614 2.274972 16 6 0 -1.684560 -0.521503 -0.177738 17 1 0 -1.545981 -1.351562 -0.883848 18 1 0 -2.213972 -0.919595 0.694810 19 1 0 -2.339630 0.205208 -0.678343 20 1 0 0.098339 0.681895 -0.564197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371249 0.000000 3 C 2.493289 1.426196 0.000000 4 C 3.089627 2.471270 1.380729 0.000000 5 C 2.996270 2.948510 2.470219 1.425816 0.000000 6 C 2.403000 2.992193 3.083226 2.489958 1.371165 7 C 3.360656 4.175257 4.477532 3.855499 2.520465 8 H 3.194338 4.217239 4.847873 4.508021 3.314157 9 H 4.152535 5.047567 5.251310 4.514557 3.177171 10 H 4.022824 4.603392 4.789693 4.040163 2.656398 11 H 2.307130 3.081574 3.211772 2.819123 2.101712 12 H 3.912812 3.804991 3.283598 2.135661 1.093693 13 H 4.164345 3.410724 2.109740 1.089705 2.159733 14 H 3.412344 2.159227 1.089689 2.109400 3.410146 15 H 2.116610 1.093780 2.134260 3.282378 3.805220 16 C 1.507769 2.519664 3.856675 4.481873 4.179799 17 H 2.162927 3.313437 4.509480 4.852891 4.222973 18 H 2.165069 2.655344 4.038493 4.789445 4.605025 19 H 2.169774 3.176471 4.516950 5.257751 5.053190 20 H 1.075865 2.103374 2.827305 3.224602 3.088159 6 7 8 9 10 6 C 0.000000 7 C 1.507587 0.000000 8 H 2.163146 1.098516 0.000000 9 H 2.169520 1.099059 1.759491 0.000000 10 H 2.164713 1.095470 1.767803 1.779315 0.000000 11 H 1.076047 2.186034 2.636437 2.486732 3.081758 12 H 2.117761 2.705700 3.597857 3.330976 2.395856 13 H 3.410412 4.679272 5.438184 5.257226 4.716088 14 H 4.158159 5.547008 5.917678 6.320922 5.794172 15 H 3.912149 4.927135 4.834490 5.884673 5.230921 16 C 3.368492 3.765011 3.148839 4.572586 4.386092 17 H 3.206790 3.152268 2.315885 3.903990 3.769468 18 H 4.030708 4.391693 3.776415 5.319049 4.797421 19 H 4.158859 4.568689 3.894107 5.227834 5.310393 20 H 2.301873 3.349925 3.295299 3.892285 4.209589 11 12 13 14 15 11 H 0.000000 12 H 3.019442 0.000000 13 H 3.754515 2.464229 0.000000 14 H 4.260048 4.089180 2.363134 0.000000 15 H 4.109667 4.504845 4.086253 2.460769 0.000000 16 C 3.368494 4.926135 5.550187 4.678066 2.702142 17 H 3.322267 4.833363 5.921726 5.437575 3.595114 18 H 4.225543 5.227109 5.791397 4.711456 2.392118 19 H 3.909991 5.884944 6.326834 5.257078 3.326561 20 H 1.728323 4.112838 4.274382 3.762171 3.019449 16 17 18 19 20 16 C 0.000000 17 H 1.098542 0.000000 18 H 1.095488 1.767758 0.000000 19 H 1.099014 1.759445 1.779472 0.000000 20 H 2.185463 2.634562 3.081664 2.486756 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): 2.1156267 2.1097617 1.1174872 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 350.7264554553 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-13362/557159/Gau-28195.chk" B after Tr= -0.000000 0.000215 0.001002 Rot= 1.000000 -0.000179 0.000116 0.000073 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) = -311.987188167 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -0.021091514 0.012234438 0.008117260 2 6 -0.000048366 -0.000061116 -0.000130101 3 6 0.000089435 -0.000059770 -0.000083246 4 6 -0.000072684 0.000097235 0.000067013 5 6 -0.000166834 -0.000002408 -0.000211960 6 6 0.021379081 -0.012074744 -0.007719609 7 6 0.000033586 -0.000067343 -0.000040621 8 1 0.000000380 0.000009543 -0.000006541 9 1 -0.000000274 0.000013663 0.000024945 10 1 -0.000018569 -0.000006718 -0.000003109 11 1 0.000050353 -0.000071921 0.000012059 12 1 -0.000025524 -0.000007842 -0.000019312 13 1 -0.000031596 0.000019451 0.000008546 14 1 0.000001156 -0.000001556 -0.000007311 15 1 -0.000013869 0.000008310 -0.000035642 16 6 0.000012321 -0.000057296 0.000028244 17 1 0.000006110 -0.000003107 -0.000011958 18 1 -0.000003537 0.000011902 -0.000023860 19 1 0.000010379 0.000020645 -0.000002923 20 1 -0.000110034 -0.000001365 0.000038126 ------------------------------------------------------------------- Cartesian Forces: Max 0.021379081 RMS 0.004695838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025038778 RMS 0.002804662 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= -7.21D-06 DEPred=-8.19D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.6834D+00 7.6594D-02 Trust test= 8.81D-01 RLast= 2.55D-02 DXMaxT set to 1.60D+00 ITU= 1 1 0 Eigenvalues --- 0.00090 0.00119 0.00686 0.01030 0.01835 Eigenvalues --- 0.02049 0.02202 0.02406 0.02793 0.03355 Eigenvalues --- 0.04015 0.06770 0.06805 0.06832 0.07035 Eigenvalues --- 0.09551 0.11717 0.12371 0.12876 0.13757 Eigenvalues --- 0.14486 0.15215 0.15723 0.15909 0.16053 Eigenvalues --- 0.16180 0.16379 0.16450 0.17962 0.21125 Eigenvalues --- 0.22070 0.23083 0.25401 0.28845 0.29821 Eigenvalues --- 0.33180 0.33923 0.34055 0.34082 0.34172 Eigenvalues --- 0.34283 0.34484 0.34642 0.34904 0.35077 Eigenvalues --- 0.35144 0.35203 0.36742 0.38143 0.43697 Eigenvalues --- 0.49725 0.53872 0.887471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.70132447D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72965 0.27035 Iteration 1 RMS(Cart)= 0.00367673 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 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 2.59129 -0.00045 -0.00065 0.00013 -0.00051 2.59077 R2 4.54101 0.02504 0.00000 0.00000 0.00000 4.54101 R3 2.84927 -0.00001 -0.00005 0.00018 0.00013 2.84940 R4 2.03309 -0.00008 -0.00024 -0.00002 -0.00026 2.03283 R5 2.69512 0.00029 0.00029 -0.00020 0.00009 2.69521 R6 2.06694 -0.00002 0.00003 -0.00005 -0.00002 2.06693 R7 2.60920 0.00057 -0.00044 0.00005 -0.00038 2.60882 R8 2.05921 -0.00001 0.00004 -0.00004 -0.00000 2.05921 R9 2.69440 0.00051 0.00020 -0.00010 0.00010 2.69450 R10 2.05924 -0.00002 0.00002 -0.00007 -0.00004 2.05920 R11 2.59113 -0.00033 -0.00085 0.00011 -0.00074 2.59039 R12 2.06678 -0.00001 -0.00002 -0.00002 -0.00003 2.06675 R13 2.84893 0.00005 0.00003 0.00017 0.00021 2.84913 R14 2.03343 -0.00007 -0.00021 0.00007 -0.00014 2.03330 R15 2.07589 0.00000 -0.00000 -0.00003 -0.00004 2.07586 R16 2.07692 -0.00002 -0.00002 -0.00001 -0.00003 2.07689 R17 2.07014 -0.00000 0.00004 -0.00007 -0.00003 2.07011 R18 2.07594 0.00001 0.00001 0.00002 0.00003 2.07597 R19 2.07017 -0.00002 0.00001 -0.00008 -0.00007 2.07011 R20 2.07684 0.00001 -0.00001 0.00003 0.00002 2.07685 A1 2.13038 0.00004 -0.00013 -0.00001 -0.00013 2.13025 A2 2.05994 0.00001 0.00016 0.00068 0.00084 2.06078 A3 1.99840 -0.00006 -0.00027 -0.00028 -0.00055 1.99786 A4 2.20010 0.00091 0.00048 0.00009 0.00056 2.20066 A5 2.05764 -0.00043 -0.00007 -0.00029 -0.00036 2.05728 A6 2.00931 -0.00042 -0.00051 0.00025 -0.00026 2.00904 A7 2.15335 0.00205 -0.00004 -0.00001 -0.00004 2.15330 A8 2.05279 -0.00097 -0.00025 0.00011 -0.00014 2.05265 A9 2.03817 -0.00104 -0.00014 0.00019 0.00005 2.03822 A10 2.15228 0.00216 -0.00019 -0.00016 -0.00035 2.15193 A11 2.03868 -0.00114 -0.00011 0.00011 -0.00000 2.03868 A12 2.05410 -0.00099 0.00002 0.00043 0.00045 2.05455 A13 2.19551 0.00118 -0.00039 -0.00020 -0.00058 2.19492 A14 2.01204 -0.00056 0.00001 0.00050 0.00051 2.01255 A15 2.05971 -0.00056 0.00025 -0.00001 0.00024 2.05995 A16 2.13187 -0.00000 -0.00001 0.00028 0.00028 2.13214 A17 2.05714 -0.00000 -0.00050 0.00010 -0.00040 2.05673 A18 1.99928 -0.00001 0.00008 0.00000 0.00008 1.99936 A19 1.94141 -0.00001 0.00018 -0.00013 0.00005 1.94146 A20 1.94979 -0.00003 -0.00002 -0.00033 -0.00035 1.94944 A21 1.94687 0.00002 0.00006 0.00013 0.00019 1.94706 A22 1.85676 0.00001 -0.00006 0.00012 0.00006 1.85682 A23 1.87388 -0.00000 -0.00009 0.00023 0.00015 1.87402 A24 1.89102 0.00001 -0.00008 -0.00000 -0.00009 1.89093 A25 1.94085 -0.00000 -0.00004 -0.00012 -0.00016 1.94069 A26 1.94713 0.00003 0.00003 0.00017 0.00020 1.94733 A27 1.94997 -0.00004 0.00003 -0.00018 -0.00015 1.94982 A28 1.87375 0.00000 -0.00004 0.00009 0.00005 1.87381 A29 1.85672 0.00001 0.00000 0.00006 0.00006 1.85677 A30 1.89130 0.00000 0.00002 -0.00001 0.00001 1.89130 D1 2.87872 0.00008 -0.00013 -0.00169 -0.00182 2.87689 D2 -0.06062 -0.00015 0.00058 -0.00201 -0.00143 -0.06205 D3 -0.74127 0.00005 -0.00076 -0.00082 -0.00158 -0.74284 D4 2.60258 -0.00017 -0.00005 -0.00114 -0.00119 2.60139 D5 -2.33484 -0.00001 -0.00098 0.00186 0.00088 -2.33396 D6 -0.24347 0.00001 -0.00104 0.00201 0.00097 -0.24250 D7 1.87664 0.00000 -0.00097 0.00199 0.00102 1.87766 D8 1.26969 -0.00001 -0.00048 0.00077 0.00029 1.26998 D9 -2.92212 0.00001 -0.00054 0.00093 0.00039 -2.92174 D10 -0.80201 0.00001 -0.00047 0.00090 0.00043 -0.80158 D11 -0.69098 -0.00039 -0.00054 0.00016 -0.00039 -0.69136 D12 2.75656 -0.00028 0.00109 -0.00099 0.00010 2.75666 D13 2.25324 -0.00017 -0.00120 0.00041 -0.00078 2.25246 D14 -0.58240 -0.00006 0.00044 -0.00074 -0.00030 -0.58270 D15 0.00403 0.00002 0.00155 -0.00007 0.00148 0.00552 D16 -2.83708 0.00011 0.00260 -0.00161 0.00099 -2.83609 D17 2.84204 -0.00009 -0.00009 0.00106 0.00097 2.84302 D18 0.00093 0.00001 0.00096 -0.00048 0.00048 0.00141 D19 0.69026 0.00043 -0.00001 0.00116 0.00115 0.69141 D20 -2.25561 0.00018 0.00077 -0.00065 0.00012 -2.25549 D21 -2.75428 0.00032 -0.00109 0.00266 0.00157 -2.75271 D22 0.58303 0.00006 -0.00031 0.00085 0.00054 0.58357 D23 -2.88316 -0.00014 -0.00205 0.00018 -0.00188 -2.88504 D24 0.73767 -0.00010 -0.00106 -0.00073 -0.00179 0.73589 D25 0.05790 0.00013 -0.00288 0.00208 -0.00079 0.05711 D26 -2.60445 0.00017 -0.00188 0.00117 -0.00070 -2.60515 D27 2.33432 0.00003 0.00157 0.00424 0.00581 2.34014 D28 -1.87685 0.00002 0.00160 0.00409 0.00569 -1.87116 D29 0.24259 0.00003 0.00152 0.00395 0.00547 0.24805 D30 -1.27197 -0.00000 0.00045 0.00514 0.00560 -1.26637 D31 0.80004 -0.00001 0.00049 0.00499 0.00548 0.80552 D32 2.91948 -0.00001 0.00040 0.00485 0.00525 2.92473 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014739 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-5.212363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362789 0.091740 0.208538 2 6 0 -0.044939 0.378113 1.511051 3 6 0 1.257888 0.668457 2.013554 4 6 0 2.397155 0.010188 1.595694 5 6 0 2.388210 -1.023467 0.613562 6 6 0 1.626131 -1.039385 -0.525737 7 6 0 1.427391 -2.292017 -1.340947 8 1 0 0.371677 -2.426245 -1.613241 9 1 0 1.988924 -2.255709 -2.285011 10 1 0 1.738891 -3.185329 -0.788694 11 1 0 1.537745 -0.123841 -1.084027 12 1 0 2.905320 -1.943982 0.898830 13 1 0 3.275805 0.094614 2.234642 14 1 0 1.326292 1.222533 2.949362 15 1 0 -0.808057 0.201230 2.274399 16 6 0 -1.684573 -0.523601 -0.175921 17 1 0 -1.545666 -1.354947 -0.880477 18 1 0 -2.213457 -0.920279 0.697547 19 1 0 -2.340209 0.201793 -0.677717 20 1 0 0.096765 0.680231 -0.565848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370977 0.000000 3 C 2.493447 1.426242 0.000000 4 C 3.090007 2.471104 1.380527 0.000000 5 C 2.995952 2.947902 2.469860 1.425870 0.000000 6 C 2.403000 2.991703 3.082260 2.489287 1.370774 7 C 3.359753 4.175073 4.477254 3.855443 2.520416 8 H 3.193519 4.218909 4.849349 4.509548 3.315546 9 H 4.154378 5.048139 5.250030 4.512295 3.174835 10 H 4.018795 4.600978 4.789115 4.041032 2.657364 11 H 2.308512 3.080792 3.209527 2.817349 2.101054 12 H 3.911675 3.804073 3.283516 2.136031 1.093676 13 H 4.164669 3.410469 2.109541 1.089683 2.160053 14 H 3.412302 2.159181 1.089687 2.109253 3.410007 15 H 2.116136 1.093772 2.134121 3.281847 3.804522 16 C 1.507835 2.519398 3.856538 4.481524 4.178602 17 H 2.162881 3.312867 4.508824 4.851892 4.221068 18 H 2.165244 2.655198 4.038092 4.788546 4.603590 19 H 2.169735 3.176485 4.517413 5.258111 5.052387 20 H 1.075725 2.103536 2.828720 3.226920 3.089387 6 7 8 9 10 6 C 0.000000 7 C 1.507697 0.000000 8 H 2.163261 1.098496 0.000000 9 H 2.169356 1.099043 1.759502 0.000000 10 H 2.164933 1.095455 1.767869 1.779234 0.000000 11 H 1.075975 2.186132 2.634549 2.488130 3.082271 12 H 2.117548 2.705920 3.600337 3.327731 2.397756 13 H 3.409849 4.679473 5.440118 5.254269 4.718123 14 H 4.157222 5.546984 5.919647 6.319487 5.794182 15 H 3.912181 4.927903 4.838299 5.886244 5.228601 16 C 3.368853 3.764159 3.148667 4.576357 4.379543 17 H 3.207136 3.151063 2.315346 3.908634 3.761255 18 H 4.031507 4.392368 3.780290 5.323442 4.791703 19 H 4.158784 4.566593 3.890516 5.231072 5.303204 20 H 2.301662 3.347476 3.289802 3.893011 4.205804 11 12 13 14 15 11 H 0.000000 12 H 3.019089 0.000000 13 H 3.752618 2.465263 0.000000 14 H 4.257425 4.089600 2.362970 0.000000 15 H 4.109438 4.503698 4.085447 2.460505 0.000000 16 C 3.371617 4.923382 5.549627 4.677788 2.701431 17 H 3.326332 4.829511 5.920454 5.436839 3.594300 18 H 4.228456 5.224018 5.790048 4.710853 2.391525 19 H 3.912755 5.882638 6.327159 5.257456 3.326030 20 H 1.729585 4.113363 4.276913 3.763314 3.019129 16 17 18 19 20 16 C 0.000000 17 H 1.098558 0.000000 18 H 1.095453 1.767779 0.000000 19 H 1.099024 1.759503 1.779456 0.000000 20 H 2.185045 2.634107 3.081383 2.486013 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): 2.1161256 2.1099714 1.1177242 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 350.7510593444 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-13362/557159/Gau-28195.chk" B after Tr= -0.000053 -0.000135 0.000152 Rot= 1.000000 -0.000001 -0.000057 -0.000041 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) = -311.987188659 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 -0.021263220 0.012084611 0.007930050 2 6 -0.000040663 0.000002135 0.000052935 3 6 -0.000005575 0.000028378 -0.000023757 4 6 0.000013255 0.000022535 0.000035357 5 6 0.000059840 0.000006360 -0.000011419 6 6 0.021233125 -0.012194797 -0.007900123 7 6 0.000020327 -0.000001171 -0.000014212 8 1 0.000006745 0.000006554 -0.000003051 9 1 -0.000002096 0.000006900 -0.000002173 10 1 -0.000004671 0.000006105 0.000008215 11 1 0.000006062 0.000020570 -0.000033784 12 1 -0.000028099 -0.000011343 0.000010349 13 1 -0.000008382 0.000004742 0.000003397 14 1 0.000002140 0.000001432 -0.000002891 15 1 -0.000006337 -0.000013176 -0.000008512 16 6 0.000009408 -0.000000267 0.000002666 17 1 -0.000002330 0.000007116 0.000000467 18 1 -0.000004941 0.000002179 -0.000002653 19 1 0.000000455 0.000004920 -0.000007373 20 1 0.000014955 0.000016216 -0.000033487 ------------------------------------------------------------------- Cartesian Forces: Max 0.021263220 RMS 0.004695807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025030285 RMS 0.002803186 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= -4.92D-07 DEPred=-5.21D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.48D-02 DXMaxT set to 1.60D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00099 0.00119 0.00689 0.00985 0.01890 Eigenvalues --- 0.02070 0.02297 0.02434 0.02872 0.03386 Eigenvalues --- 0.04023 0.06777 0.06807 0.06826 0.07018 Eigenvalues --- 0.09401 0.11676 0.12146 0.12860 0.13672 Eigenvalues --- 0.14482 0.15204 0.15724 0.15830 0.16054 Eigenvalues --- 0.16168 0.16424 0.16480 0.17898 0.21059 Eigenvalues --- 0.22166 0.23078 0.25364 0.29175 0.29837 Eigenvalues --- 0.33258 0.33909 0.34053 0.34098 0.34156 Eigenvalues --- 0.34273 0.34531 0.34660 0.34947 0.35073 Eigenvalues --- 0.35179 0.35258 0.37483 0.38273 0.43508 Eigenvalues --- 0.48326 0.54362 0.816631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.21360489D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74916 0.22463 0.02620 Iteration 1 RMS(Cart)= 0.00181545 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 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 2.59077 -0.00018 0.00007 -0.00027 -0.00021 2.59056 R2 4.54101 0.02503 -0.00000 0.00000 0.00000 4.54101 R3 2.84940 -0.00001 -0.00004 0.00002 -0.00002 2.84938 R4 2.03283 0.00004 0.00004 0.00004 0.00008 2.03291 R5 2.69521 0.00036 0.00001 -0.00005 -0.00004 2.69516 R6 2.06693 0.00000 0.00001 -0.00003 -0.00003 2.06690 R7 2.60882 0.00072 0.00005 -0.00003 0.00003 2.60884 R8 2.05921 -0.00000 0.00000 -0.00001 -0.00000 2.05921 R9 2.69450 0.00048 -0.00001 0.00010 0.00010 2.69460 R10 2.05920 -0.00000 0.00001 -0.00001 0.00000 2.05921 R11 2.59039 -0.00005 0.00010 0.00001 0.00011 2.59050 R12 2.06675 -0.00000 0.00001 0.00000 0.00001 2.06676 R13 2.84913 -0.00001 -0.00005 0.00010 0.00005 2.84918 R14 2.03330 0.00003 0.00001 -0.00006 -0.00005 2.03325 R15 2.07586 -0.00001 0.00001 -0.00001 0.00000 2.07586 R16 2.07689 0.00000 0.00001 -0.00003 -0.00002 2.07687 R17 2.07011 -0.00000 0.00001 -0.00001 0.00000 2.07011 R18 2.07597 -0.00001 -0.00001 -0.00001 -0.00002 2.07595 R19 2.07011 -0.00000 0.00002 -0.00001 0.00001 2.07011 R20 2.07685 0.00001 -0.00001 0.00000 -0.00000 2.07685 A1 2.13025 0.00002 0.00002 0.00018 0.00020 2.13045 A2 2.06078 0.00000 -0.00019 -0.00013 -0.00032 2.06045 A3 1.99786 -0.00002 0.00011 -0.00008 0.00003 1.99788 A4 2.20066 0.00093 -0.00010 -0.00045 -0.00055 2.20011 A5 2.05728 -0.00044 0.00008 0.00013 0.00021 2.05749 A6 2.00904 -0.00045 0.00002 0.00037 0.00039 2.00943 A7 2.15330 0.00209 0.00001 -0.00014 -0.00013 2.15317 A8 2.05265 -0.00100 0.00001 0.00017 0.00018 2.05284 A9 2.03822 -0.00105 -0.00003 0.00004 0.00001 2.03823 A10 2.15193 0.00215 0.00007 0.00001 0.00008 2.15201 A11 2.03868 -0.00110 -0.00001 -0.00005 -0.00006 2.03862 A12 2.05455 -0.00101 -0.00011 -0.00002 -0.00013 2.05442 A13 2.19492 0.00110 0.00011 0.00033 0.00044 2.19536 A14 2.01255 -0.00054 -0.00013 -0.00018 -0.00031 2.01224 A15 2.05995 -0.00051 -0.00004 -0.00020 -0.00024 2.05971 A16 2.13214 0.00000 -0.00007 -0.00010 -0.00017 2.13197 A17 2.05673 0.00001 0.00005 0.00036 0.00041 2.05715 A18 1.99936 -0.00002 -0.00001 -0.00017 -0.00018 1.99918 A19 1.94146 -0.00000 0.00001 -0.00011 -0.00011 1.94135 A20 1.94944 -0.00001 0.00009 -0.00009 -0.00000 1.94943 A21 1.94706 -0.00001 -0.00004 0.00007 0.00002 1.94708 A22 1.85682 -0.00000 -0.00002 0.00004 0.00002 1.85684 A23 1.87402 0.00001 -0.00004 0.00002 -0.00002 1.87400 A24 1.89093 0.00001 0.00001 0.00008 0.00009 1.89102 A25 1.94069 0.00000 0.00004 -0.00003 0.00001 1.94070 A26 1.94733 0.00001 -0.00005 0.00009 0.00004 1.94737 A27 1.94982 -0.00001 0.00004 -0.00014 -0.00010 1.94972 A28 1.87381 -0.00000 -0.00002 0.00006 0.00005 1.87385 A29 1.85677 -0.00000 -0.00001 0.00004 0.00003 1.85680 A30 1.89130 -0.00000 0.00000 -0.00003 -0.00003 1.89128 D1 2.87689 0.00013 0.00044 0.00086 0.00130 2.87819 D2 -0.06205 -0.00010 0.00042 0.00052 0.00093 -0.06112 D3 -0.74284 0.00012 0.00032 0.00076 0.00108 -0.74176 D4 2.60139 -0.00011 0.00029 0.00042 0.00071 2.60211 D5 -2.33396 -0.00000 -0.00032 -0.00079 -0.00110 -2.33506 D6 -0.24250 0.00000 -0.00034 -0.00066 -0.00101 -0.24350 D7 1.87766 0.00000 -0.00035 -0.00073 -0.00108 1.87658 D8 1.26998 -0.00000 -0.00012 -0.00068 -0.00080 1.26918 D9 -2.92174 0.00000 -0.00015 -0.00056 -0.00070 -2.92244 D10 -0.80158 0.00000 -0.00015 -0.00062 -0.00078 -0.80236 D11 -0.69136 -0.00034 0.00004 -0.00044 -0.00040 -0.69176 D12 2.75666 -0.00026 0.00008 -0.00073 -0.00064 2.75601 D13 2.25246 -0.00012 0.00008 -0.00013 -0.00005 2.25241 D14 -0.58270 -0.00004 0.00012 -0.00042 -0.00030 -0.58300 D15 0.00552 0.00002 -0.00022 -0.00070 -0.00093 0.00459 D16 -2.83609 0.00009 0.00000 -0.00047 -0.00047 -2.83656 D17 2.84302 -0.00005 -0.00025 -0.00040 -0.00065 2.84236 D18 0.00141 0.00001 -0.00003 -0.00017 -0.00020 0.00121 D19 0.69141 0.00037 -0.00029 0.00031 0.00002 0.69143 D20 -2.25549 0.00014 0.00004 0.00069 0.00073 -2.25475 D21 -2.75271 0.00030 -0.00050 0.00008 -0.00043 -2.75314 D22 0.58357 0.00007 -0.00017 0.00045 0.00029 0.58386 D23 -2.88504 -0.00014 0.00027 0.00062 0.00089 -2.88415 D24 0.73589 -0.00011 0.00035 0.00044 0.00078 0.73667 D25 0.05711 0.00010 -0.00008 0.00024 0.00016 0.05727 D26 -2.60515 0.00012 -0.00001 0.00005 0.00005 -2.60510 D27 2.34014 0.00001 -0.00131 0.00019 -0.00112 2.33902 D28 -1.87116 0.00001 -0.00127 0.00011 -0.00116 -1.87232 D29 0.24805 0.00001 -0.00122 0.00020 -0.00103 0.24703 D30 -1.26637 -0.00000 -0.00136 0.00050 -0.00086 -1.26723 D31 0.80552 -0.00001 -0.00133 0.00042 -0.00091 0.80461 D32 2.92473 -0.00000 -0.00128 0.00050 -0.00077 2.92396 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005000 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-8.531664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362596 0.092136 0.209008 2 6 0 -0.045210 0.377096 1.511827 3 6 0 1.257531 0.668080 2.014120 4 6 0 2.397110 0.011023 1.595160 5 6 0 2.388458 -1.022554 0.612870 6 6 0 1.625666 -1.039666 -0.526007 7 6 0 1.427250 -2.293119 -1.340082 8 1 0 0.371269 -2.428734 -1.610652 9 1 0 1.987288 -2.256743 -2.285018 10 1 0 1.740588 -3.185694 -0.787674 11 1 0 1.536111 -0.124757 -1.085102 12 1 0 2.906257 -1.942678 0.898169 13 1 0 3.276082 0.095933 2.233604 14 1 0 1.326001 1.221584 2.950262 15 1 0 -0.808180 0.198791 2.274970 16 6 0 -1.684246 -0.522588 -0.176867 17 1 0 -1.545160 -1.352446 -0.883123 18 1 0 -2.213247 -0.921078 0.695708 19 1 0 -2.339843 0.203823 -0.677235 20 1 0 0.097373 0.681689 -0.564383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370867 0.000000 3 C 2.492981 1.426220 0.000000 4 C 3.089332 2.471008 1.380540 0.000000 5 C 2.995653 2.947861 2.469968 1.425921 0.000000 6 C 2.403000 2.991958 3.082883 2.489664 1.370834 7 C 3.360456 4.175114 4.477519 3.855560 2.520372 8 H 3.194449 4.218533 4.849195 4.509288 3.315184 9 H 4.154437 5.048187 5.250688 4.512926 3.175203 10 H 4.020066 4.601115 4.789047 4.040782 2.657148 11 H 2.307997 3.081635 3.211133 2.818432 2.101344 12 H 3.911624 3.803824 3.283245 2.135878 1.093681 13 H 4.164010 3.410424 2.109520 1.089685 2.160016 14 H 3.411962 2.159276 1.089686 2.109273 3.410040 15 H 2.116157 1.093757 2.134348 3.281963 3.804307 16 C 1.507827 2.519436 3.856445 4.481326 4.178584 17 H 2.162874 3.313149 4.509060 4.852054 4.221395 18 H 2.165269 2.655503 4.038556 4.788864 4.603569 19 H 2.169656 3.176061 4.516639 5.257345 5.052247 20 H 1.075769 2.103273 2.827514 3.225246 3.088598 6 7 8 9 10 6 C 0.000000 7 C 1.507723 0.000000 8 H 2.163209 1.098497 0.000000 9 H 2.169369 1.099032 1.759508 0.000000 10 H 2.164974 1.095457 1.767856 1.779284 0.000000 11 H 1.075949 2.186015 2.634649 2.487715 3.082145 12 H 2.117456 2.705556 3.599527 3.328035 2.397069 13 H 3.410120 4.679421 5.439686 5.254904 4.717514 14 H 4.157824 5.547111 5.919314 6.320144 5.793803 15 H 3.911887 4.927003 4.836636 5.885387 5.227882 16 C 3.368202 3.764207 3.148694 4.575123 4.381176 17 H 3.206166 3.151015 2.315253 3.906565 3.763781 18 H 4.030373 4.390918 3.777836 5.321017 4.791839 19 H 4.158653 4.567831 3.892525 5.231005 5.305746 20 H 2.302220 3.349591 3.293088 3.894450 4.207929 11 12 13 14 15 11 H 0.000000 12 H 3.019188 0.000000 13 H 3.753667 2.464973 0.000000 14 H 4.259218 4.089113 2.362944 0.000000 15 H 4.109801 4.503167 4.085767 2.461068 0.000000 16 C 3.369548 4.923928 5.549576 4.677890 2.701737 17 H 3.322988 4.830784 5.920824 5.437282 3.594861 18 H 4.226476 5.224364 5.790697 4.711719 2.392151 19 H 3.911181 5.883105 6.326392 5.256709 3.325888 20 H 1.729586 4.112929 4.275048 3.762147 3.019130 16 17 18 19 20 16 C 0.000000 17 H 1.098548 0.000000 18 H 1.095456 1.767802 0.000000 19 H 1.099022 1.759513 1.779439 0.000000 20 H 2.185090 2.633859 3.081503 2.486185 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): 2.1159580 2.1101447 1.1177253 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 350.7515945923 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-13362/557159/Gau-28195.chk" B after Tr= -0.000067 0.000057 0.000008 Rot= 1.000000 0.000011 0.000002 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) = -311.987188787 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.021286112 0.012100512 0.007861336 2 6 -0.000031151 0.000023624 0.000088162 3 6 0.000027030 0.000005791 -0.000005984 4 6 -0.000006222 0.000029267 0.000037735 5 6 0.000006344 0.000003117 -0.000043887 6 6 0.021271227 -0.012220931 -0.007869359 7 6 0.000019855 0.000010201 -0.000002273 8 1 0.000004735 0.000003793 -0.000006896 9 1 0.000000617 0.000000720 -0.000005768 10 1 -0.000003618 0.000005703 0.000004572 11 1 0.000004652 0.000028900 -0.000028324 12 1 -0.000015621 -0.000008700 0.000004001 13 1 -0.000006006 0.000008309 -0.000001424 14 1 0.000001857 0.000001577 -0.000002492 15 1 -0.000003949 -0.000005137 0.000000482 16 6 0.000020275 -0.000012708 0.000002324 17 1 -0.000009048 0.000003948 -0.000002098 18 1 -0.000000423 0.000004358 -0.000002445 19 1 -0.000001468 0.000003869 -0.000009197 20 1 0.000007026 0.000013786 -0.000018467 ------------------------------------------------------------------- Cartesian Forces: Max 0.021286112 RMS 0.004699438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025041449 RMS 0.002804409 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= -1.28D-07 DEPred=-8.53D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.59D-03 DXMaxT set to 1.60D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00094 0.00119 0.00575 0.00839 0.01950 Eigenvalues --- 0.02137 0.02274 0.02362 0.02901 0.03226 Eigenvalues --- 0.03799 0.06723 0.06803 0.06816 0.07006 Eigenvalues --- 0.09558 0.11012 0.11832 0.12971 0.13834 Eigenvalues --- 0.14739 0.15168 0.15616 0.15739 0.16059 Eigenvalues --- 0.16291 0.16421 0.16488 0.17791 0.21146 Eigenvalues --- 0.22008 0.23039 0.25391 0.29186 0.29815 Eigenvalues --- 0.31694 0.33741 0.34050 0.34094 0.34181 Eigenvalues --- 0.34271 0.34512 0.34687 0.34923 0.35064 Eigenvalues --- 0.35184 0.35249 0.36461 0.38222 0.44132 Eigenvalues --- 0.48999 0.58407 0.633031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.26125956D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.80173 -1.51326 -0.24924 -0.03923 Iteration 1 RMS(Cart)= 0.00315902 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59056 -0.00010 -0.00043 0.00030 -0.00013 2.59043 R2 4.54101 0.02504 0.00000 0.00000 0.00000 4.54101 R3 2.84938 -0.00000 0.00002 -0.00006 -0.00004 2.84934 R4 2.03291 0.00002 0.00011 0.00007 0.00018 2.03309 R5 2.69516 0.00037 -0.00009 -0.00001 -0.00010 2.69506 R6 2.06690 0.00000 -0.00006 0.00002 -0.00004 2.06686 R7 2.60884 0.00070 -0.00000 0.00001 0.00001 2.60885 R8 2.05921 -0.00000 -0.00001 0.00000 -0.00001 2.05920 R9 2.69460 0.00047 0.00017 0.00005 0.00022 2.69482 R10 2.05921 -0.00001 -0.00001 0.00001 -0.00000 2.05920 R11 2.59050 -0.00011 0.00012 -0.00009 0.00002 2.59053 R12 2.06676 0.00000 0.00001 0.00002 0.00003 2.06679 R13 2.84918 -0.00001 0.00015 -0.00009 0.00005 2.84924 R14 2.03325 0.00004 -0.00010 0.00009 -0.00000 2.03324 R15 2.07586 -0.00000 -0.00001 0.00001 0.00001 2.07587 R16 2.07687 0.00001 -0.00005 0.00003 -0.00002 2.07685 R17 2.07011 -0.00000 -0.00001 0.00000 -0.00000 2.07011 R18 2.07595 -0.00000 -0.00003 -0.00001 -0.00003 2.07592 R19 2.07011 -0.00000 -0.00001 0.00001 0.00000 2.07012 R20 2.07685 0.00001 -0.00000 0.00001 0.00001 2.07686 A1 2.13045 0.00002 0.00035 0.00007 0.00041 2.13086 A2 2.06045 -0.00001 -0.00036 -0.00030 -0.00067 2.05979 A3 1.99788 -0.00001 -0.00007 0.00012 0.00005 1.99793 A4 2.20011 0.00094 -0.00090 -0.00032 -0.00122 2.19889 A5 2.05749 -0.00043 0.00028 0.00019 0.00048 2.05796 A6 2.00943 -0.00046 0.00070 0.00008 0.00079 2.01022 A7 2.15317 0.00208 -0.00025 -0.00003 -0.00028 2.15289 A8 2.05284 -0.00099 0.00032 0.00009 0.00042 2.05325 A9 2.03823 -0.00105 0.00006 -0.00002 0.00005 2.03828 A10 2.15201 0.00216 0.00006 0.00015 0.00021 2.15222 A11 2.03862 -0.00110 -0.00008 -0.00006 -0.00014 2.03848 A12 2.05442 -0.00102 -0.00011 -0.00016 -0.00026 2.05415 A13 2.19536 0.00110 0.00067 0.00033 0.00100 2.19635 A14 2.01224 -0.00054 -0.00041 -0.00020 -0.00060 2.01164 A15 2.05971 -0.00051 -0.00040 -0.00013 -0.00053 2.05918 A16 2.13197 0.00000 -0.00023 -0.00001 -0.00024 2.13173 A17 2.05715 0.00000 0.00070 0.00003 0.00073 2.05788 A18 1.99918 -0.00001 -0.00031 -0.00010 -0.00041 1.99878 A19 1.94135 0.00000 -0.00020 0.00002 -0.00018 1.94117 A20 1.94943 0.00000 -0.00010 0.00006 -0.00004 1.94940 A21 1.94708 -0.00001 0.00009 0.00000 0.00009 1.94717 A22 1.85684 -0.00000 0.00007 -0.00006 0.00001 1.85685 A23 1.87400 0.00000 0.00001 -0.00001 -0.00000 1.87400 A24 1.89102 0.00001 0.00015 -0.00002 0.00013 1.89115 A25 1.94070 0.00001 -0.00002 0.00013 0.00011 1.94081 A26 1.94737 0.00000 0.00013 -0.00008 0.00005 1.94742 A27 1.94972 -0.00000 -0.00023 0.00005 -0.00017 1.94954 A28 1.87385 -0.00000 0.00010 -0.00003 0.00007 1.87393 A29 1.85680 -0.00001 0.00007 -0.00006 0.00001 1.85681 A30 1.89128 0.00000 -0.00005 -0.00002 -0.00006 1.89121 D1 2.87819 0.00011 0.00184 0.00009 0.00193 2.88012 D2 -0.06112 -0.00011 0.00118 0.00036 0.00154 -0.05958 D3 -0.74176 0.00011 0.00160 -0.00016 0.00144 -0.74032 D4 2.60211 -0.00011 0.00095 0.00011 0.00105 2.60316 D5 -2.33506 -0.00000 -0.00159 0.00002 -0.00157 -2.33663 D6 -0.24350 0.00000 -0.00138 0.00002 -0.00137 -0.24487 D7 1.87658 0.00000 -0.00151 -0.00003 -0.00154 1.87503 D8 1.26918 -0.00000 -0.00128 0.00037 -0.00091 1.26827 D9 -2.92244 0.00000 -0.00108 0.00037 -0.00071 -2.92315 D10 -0.80236 0.00000 -0.00121 0.00033 -0.00088 -0.80324 D11 -0.69176 -0.00034 -0.00075 0.00044 -0.00030 -0.69207 D12 2.75601 -0.00026 -0.00129 0.00028 -0.00101 2.75500 D13 2.25241 -0.00012 -0.00015 0.00019 0.00005 2.25246 D14 -0.58300 -0.00005 -0.00069 0.00003 -0.00066 -0.58366 D15 0.00459 0.00001 -0.00147 -0.00059 -0.00206 0.00253 D16 -2.83656 0.00007 -0.00094 -0.00033 -0.00127 -2.83783 D17 2.84236 -0.00005 -0.00089 -0.00041 -0.00130 2.84107 D18 0.00121 0.00001 -0.00036 -0.00015 -0.00051 0.00071 D19 0.69143 0.00036 0.00037 0.00000 0.00037 0.69180 D20 -2.25475 0.00012 0.00125 0.00002 0.00126 -2.25349 D21 -2.75314 0.00030 -0.00015 -0.00025 -0.00040 -2.75354 D22 0.58386 0.00006 0.00072 -0.00023 0.00049 0.58435 D23 -2.88415 -0.00014 0.00136 -0.00018 0.00118 -2.88297 D24 0.73667 -0.00012 0.00105 0.00003 0.00108 0.73775 D25 0.05727 0.00010 0.00047 -0.00021 0.00026 0.05753 D26 -2.60510 0.00013 0.00016 0.00001 0.00016 -2.60494 D27 2.33902 0.00001 -0.00056 0.00019 -0.00037 2.33865 D28 -1.87232 0.00001 -0.00068 0.00018 -0.00051 -1.87283 D29 0.24703 0.00001 -0.00050 0.00019 -0.00031 0.24672 D30 -1.26723 -0.00000 -0.00000 0.00002 0.00002 -1.26722 D31 0.80461 -0.00001 -0.00012 0.00000 -0.00012 0.80449 D32 2.92396 -0.00000 0.00006 0.00002 0.00008 2.92404 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008301 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-1.289259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362237 0.093037 0.210093 2 6 0 -0.045790 0.375499 1.513614 3 6 0 1.256878 0.667434 2.015388 4 6 0 2.396866 0.012615 1.594034 5 6 0 2.388521 -1.020880 0.611485 6 6 0 1.624516 -1.040351 -0.526557 7 6 0 1.427054 -2.295244 -1.338693 8 1 0 0.370885 -2.432774 -1.607577 9 1 0 1.985671 -2.259135 -2.284468 10 1 0 1.742496 -3.186624 -0.785558 11 1 0 1.532630 -0.126575 -1.087121 12 1 0 2.907815 -1.940197 0.896734 13 1 0 3.276639 0.098507 2.231239 14 1 0 1.325748 1.219850 2.952140 15 1 0 -0.808468 0.194565 2.276399 16 6 0 -1.683449 -0.520871 -0.178487 17 1 0 -1.543840 -1.348250 -0.887515 18 1 0 -2.212823 -0.922398 0.692472 19 1 0 -2.338964 0.207126 -0.676667 20 1 0 0.098356 0.684763 -0.561397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370799 0.000000 3 C 2.492098 1.426165 0.000000 4 C 3.087784 2.470773 1.380544 0.000000 5 C 2.994762 2.947809 2.470216 1.426037 0.000000 6 C 2.403000 2.992799 3.084343 2.490414 1.370847 7 C 3.362170 4.175858 4.478424 3.855856 2.520241 8 H 3.197049 4.219224 4.849964 4.509417 3.314896 9 H 4.155506 5.049114 5.252115 4.513613 3.175234 10 H 4.022114 4.601399 4.789038 4.040517 2.656976 11 H 2.306841 3.083392 3.214350 2.820437 2.101807 12 H 3.911363 3.803521 3.282792 2.135596 1.093699 13 H 4.162509 3.410314 2.109432 1.089683 2.159950 14 H 3.411425 2.159491 1.089683 2.109304 3.410135 15 H 2.116376 1.093735 2.134803 3.282209 3.803943 16 C 1.507806 2.519645 3.856252 4.480559 4.177919 17 H 2.162923 3.313742 4.509307 4.851721 4.221094 18 H 2.165286 2.656096 4.039368 4.789185 4.603110 19 H 2.169518 3.175583 4.515431 5.255664 5.051381 20 H 1.075864 2.102878 2.825295 3.221927 3.087025 6 7 8 9 10 6 C 0.000000 7 C 1.507751 0.000000 8 H 2.163108 1.098502 0.000000 9 H 2.169360 1.099021 1.759507 0.000000 10 H 2.165061 1.095455 1.767858 1.779354 0.000000 11 H 1.075947 2.185763 2.634214 2.487308 3.082026 12 H 2.117153 2.704781 3.598641 3.327479 2.396174 13 H 3.410564 4.679254 5.439421 5.255158 4.716645 14 H 4.159218 5.547737 5.919835 6.321463 5.793191 15 H 3.911647 4.926012 4.835189 5.884672 5.226416 16 C 3.366548 3.764268 3.149280 4.573748 4.383135 17 H 3.203680 3.150645 2.315352 3.903670 3.766963 18 H 4.028040 4.388512 3.774521 5.317555 4.791224 19 H 4.157873 4.569795 3.896018 5.231629 5.309210 20 H 2.303561 3.354112 3.299667 3.898393 4.212016 11 12 13 14 15 11 H 0.000000 12 H 3.019278 0.000000 13 H 3.755494 2.464397 0.000000 14 H 4.262779 4.088218 2.362854 0.000000 15 H 4.110613 4.502382 4.086485 2.462258 0.000000 16 C 3.365153 4.924459 5.549133 4.678269 2.702574 17 H 3.316172 4.832305 5.920874 5.438071 3.596026 18 H 4.222405 5.224803 5.791739 4.713471 2.393459 19 H 3.907566 5.883475 6.324770 5.255850 3.326135 20 H 1.729681 4.112131 4.271299 3.760020 3.019224 16 17 18 19 20 16 C 0.000000 17 H 1.098531 0.000000 18 H 1.095458 1.767837 0.000000 19 H 1.099028 1.759510 1.779404 0.000000 20 H 2.185179 2.633686 3.081672 2.486354 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): 2.1154541 2.1106252 1.1177149 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 350.7509589582 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-13362/557159/Gau-28195.chk" B after Tr= -0.000249 0.000129 0.000122 Rot= 1.000000 0.000016 -0.000007 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) = -311.987188975 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 -0.021309158 0.012141703 0.007824512 2 6 -0.000029124 0.000020866 0.000055127 3 6 0.000062562 -0.000011041 0.000014469 4 6 -0.000030725 0.000029158 0.000033443 5 6 -0.000015489 -0.000009252 -0.000034940 6 6 0.021282839 -0.012197714 -0.007890141 7 6 0.000007918 0.000018113 0.000016333 8 1 0.000002970 -0.000001356 -0.000008544 9 1 0.000003242 -0.000006594 -0.000010087 10 1 0.000000502 0.000003641 -0.000000458 11 1 0.000004313 0.000012010 -0.000009067 12 1 0.000003512 -0.000001478 0.000000097 13 1 0.000000386 0.000003510 -0.000005549 14 1 -0.000000143 0.000002071 -0.000000477 15 1 0.000001537 0.000005888 0.000008245 16 6 0.000019421 -0.000014901 0.000002525 17 1 -0.000012375 0.000000305 -0.000002879 18 1 0.000006263 0.000004570 -0.000000258 19 1 -0.000003456 -0.000000519 -0.000007838 20 1 0.000005005 0.000001022 0.000015490 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309158 RMS 0.004702371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025052525 RMS 0.002805602 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= -1.88D-07 DEPred=-1.29D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.22D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00089 0.00119 0.00429 0.00890 0.01936 Eigenvalues --- 0.02159 0.02297 0.02346 0.02913 0.03172 Eigenvalues --- 0.03756 0.06680 0.06800 0.06819 0.07016 Eigenvalues --- 0.09803 0.10445 0.11824 0.13018 0.14006 Eigenvalues --- 0.14955 0.15287 0.15664 0.15733 0.16057 Eigenvalues --- 0.16378 0.16440 0.16989 0.17623 0.21177 Eigenvalues --- 0.21909 0.22964 0.25707 0.29033 0.29369 Eigenvalues --- 0.29949 0.33726 0.34059 0.34088 0.34175 Eigenvalues --- 0.34276 0.34499 0.34713 0.34915 0.35042 Eigenvalues --- 0.35163 0.35272 0.35921 0.37747 0.43769 Eigenvalues --- 0.50259 0.59494 0.648701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.56904825D-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: 1.81944 -1.14950 0.33007 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00228616 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 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 2.59043 -0.00008 -0.00004 0.00007 0.00004 2.59047 R2 4.54101 0.02505 0.00000 0.00000 -0.00000 4.54101 R3 2.84934 -0.00000 -0.00003 -0.00001 -0.00004 2.84930 R4 2.03309 -0.00001 0.00012 -0.00005 0.00007 2.03316 R5 2.69506 0.00041 -0.00007 0.00001 -0.00007 2.69499 R6 2.06686 0.00000 -0.00002 -0.00000 -0.00002 2.06684 R7 2.60885 0.00068 -0.00000 -0.00006 -0.00006 2.60879 R8 2.05920 0.00000 -0.00000 -0.00000 -0.00001 2.05920 R9 2.69482 0.00044 0.00015 -0.00000 0.00015 2.69497 R10 2.05920 -0.00000 -0.00000 -0.00000 -0.00001 2.05919 R11 2.59053 -0.00014 -0.00002 0.00006 0.00004 2.59056 R12 2.06679 0.00000 0.00002 0.00001 0.00004 2.06683 R13 2.84924 -0.00001 0.00003 -0.00001 0.00002 2.84925 R14 2.03324 0.00001 0.00001 -0.00003 -0.00002 2.03322 R15 2.07587 -0.00000 0.00001 0.00000 0.00001 2.07588 R16 2.07685 0.00001 -0.00001 0.00002 0.00001 2.07686 R17 2.07011 -0.00000 -0.00000 -0.00000 -0.00001 2.07010 R18 2.07592 0.00000 -0.00002 -0.00000 -0.00002 2.07590 R19 2.07012 -0.00000 0.00000 -0.00001 -0.00001 2.07010 R20 2.07686 0.00001 0.00001 0.00001 0.00002 2.07688 A1 2.13086 0.00001 0.00027 0.00001 0.00029 2.13115 A2 2.05979 -0.00002 -0.00044 -0.00019 -0.00063 2.05915 A3 1.99793 0.00001 0.00003 0.00017 0.00020 1.99813 A4 2.19889 0.00098 -0.00082 -0.00007 -0.00089 2.19801 A5 2.05796 -0.00044 0.00032 0.00008 0.00040 2.05837 A6 2.01022 -0.00050 0.00052 -0.00000 0.00052 2.01074 A7 2.15289 0.00210 -0.00019 -0.00001 -0.00020 2.15268 A8 2.05325 -0.00100 0.00028 0.00001 0.00030 2.05355 A9 2.03828 -0.00106 0.00003 0.00004 0.00007 2.03835 A10 2.15222 0.00215 0.00015 0.00009 0.00023 2.15245 A11 2.03848 -0.00108 -0.00010 0.00002 -0.00008 2.03840 A12 2.05415 -0.00102 -0.00017 -0.00010 -0.00027 2.05388 A13 2.19635 0.00107 0.00067 0.00017 0.00084 2.19719 A14 2.01164 -0.00053 -0.00039 -0.00009 -0.00048 2.01115 A15 2.05918 -0.00049 -0.00035 -0.00004 -0.00040 2.05879 A16 2.13173 -0.00001 -0.00014 -0.00008 -0.00022 2.13151 A17 2.05788 0.00000 0.00046 0.00008 0.00055 2.05843 A18 1.99878 -0.00000 -0.00027 -0.00003 -0.00031 1.99847 A19 1.94117 0.00001 -0.00011 0.00004 -0.00007 1.94110 A20 1.94940 0.00001 -0.00003 0.00003 -0.00000 1.94940 A21 1.94717 -0.00001 0.00007 0.00001 0.00008 1.94725 A22 1.85685 -0.00001 -0.00000 -0.00004 -0.00004 1.85681 A23 1.87400 0.00000 0.00001 0.00000 0.00001 1.87401 A24 1.89115 -0.00000 0.00007 -0.00004 0.00003 1.89118 A25 1.94081 0.00002 0.00009 0.00008 0.00017 1.94098 A26 1.94742 -0.00001 0.00003 -0.00009 -0.00007 1.94735 A27 1.94954 0.00000 -0.00011 0.00005 -0.00006 1.94948 A28 1.87393 -0.00000 0.00004 -0.00001 0.00004 1.87396 A29 1.85681 -0.00001 -0.00000 -0.00003 -0.00003 1.85678 A30 1.89121 0.00000 -0.00004 0.00001 -0.00004 1.89117 D1 2.88012 0.00011 0.00115 -0.00008 0.00107 2.88119 D2 -0.05958 -0.00012 0.00096 -0.00018 0.00078 -0.05880 D3 -0.74032 0.00012 0.00082 -0.00006 0.00076 -0.73956 D4 2.60316 -0.00011 0.00063 -0.00016 0.00047 2.60363 D5 -2.33663 0.00000 -0.00092 0.00010 -0.00082 -2.33746 D6 -0.24487 0.00000 -0.00079 0.00008 -0.00071 -0.24558 D7 1.87503 0.00000 -0.00091 0.00006 -0.00085 1.87419 D8 1.26827 -0.00000 -0.00048 0.00017 -0.00031 1.26796 D9 -2.92315 0.00000 -0.00035 0.00015 -0.00020 -2.92335 D10 -0.80324 -0.00000 -0.00047 0.00012 -0.00034 -0.80358 D11 -0.69207 -0.00034 -0.00012 0.00025 0.00013 -0.69194 D12 2.75500 -0.00027 -0.00062 0.00010 -0.00052 2.75448 D13 2.25246 -0.00011 0.00006 0.00035 0.00041 2.25287 D14 -0.58366 -0.00005 -0.00044 0.00020 -0.00024 -0.58390 D15 0.00253 0.00000 -0.00138 -0.00025 -0.00163 0.00090 D16 -2.83783 0.00006 -0.00089 -0.00024 -0.00113 -2.83896 D17 2.84107 -0.00006 -0.00085 -0.00011 -0.00095 2.84011 D18 0.00071 0.00000 -0.00035 -0.00010 -0.00045 0.00025 D19 0.69180 0.00035 0.00030 -0.00015 0.00015 0.69195 D20 -2.25349 0.00011 0.00079 -0.00034 0.00046 -2.25303 D21 -2.75354 0.00029 -0.00019 -0.00013 -0.00032 -2.75386 D22 0.58435 0.00005 0.00031 -0.00032 -0.00001 0.58434 D23 -2.88297 -0.00014 0.00067 0.00021 0.00089 -2.88208 D24 0.73775 -0.00013 0.00063 0.00029 0.00091 0.73867 D25 0.05753 0.00011 0.00016 0.00040 0.00057 0.05810 D26 -2.60494 0.00013 0.00012 0.00048 0.00059 -2.60435 D27 2.33865 0.00001 0.00007 0.00007 0.00013 2.33879 D28 -1.87283 0.00001 -0.00003 0.00006 0.00003 -1.87280 D29 0.24672 0.00001 0.00009 0.00003 0.00012 0.24684 D30 -1.26722 -0.00000 0.00030 0.00002 0.00032 -1.26689 D31 0.80449 -0.00000 0.00020 0.00002 0.00022 0.80471 D32 2.92404 -0.00001 0.00032 -0.00001 0.00031 2.92435 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005662 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-4.817589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362004 0.093805 0.210892 2 6 0 -0.046264 0.374498 1.514986 3 6 0 1.256377 0.666881 2.016467 4 6 0 2.396574 0.013699 1.593242 5 6 0 2.388462 -1.019616 0.610389 6 6 0 1.623541 -1.040872 -0.527029 7 6 0 1.426949 -2.296844 -1.337724 8 1 0 0.370736 -2.435770 -1.605738 9 1 0 1.984831 -2.261060 -2.283955 10 1 0 1.743736 -3.187333 -0.783932 11 1 0 1.529904 -0.127965 -1.088695 12 1 0 2.909246 -1.938197 0.895363 13 1 0 3.276993 0.100223 2.229460 14 1 0 1.325575 1.218385 2.953729 15 1 0 -0.808794 0.191915 2.277507 16 6 0 -1.682833 -0.519631 -0.179644 17 1 0 -1.542833 -1.345421 -0.890428 18 1 0 -2.212478 -0.923111 0.690239 19 1 0 -2.338307 0.209329 -0.676491 20 1 0 0.099092 0.687183 -0.559080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370818 0.000000 3 C 2.491521 1.426129 0.000000 4 C 3.086594 2.470578 1.380512 0.000000 5 C 2.994055 2.947836 2.470413 1.426116 0.000000 6 C 2.403000 2.993551 3.085548 2.491035 1.370867 7 C 3.363595 4.176647 4.479215 3.856079 2.520112 8 H 3.199345 4.220239 4.850895 4.509701 3.314805 9 H 4.156595 5.050095 5.253296 4.514058 3.175111 10 H 4.023641 4.601713 4.789021 4.040267 2.656840 11 H 2.305953 3.084789 3.216928 2.822051 2.102154 12 H 3.911344 3.803621 3.282573 2.135361 1.093717 13 H 4.161365 3.410240 2.109350 1.089678 2.159842 14 H 3.411123 2.159645 1.089681 2.109320 3.410222 15 H 2.116636 1.093722 2.135103 3.282432 3.803884 16 C 1.507784 2.519840 3.856121 4.479858 4.177269 17 H 2.163016 3.314191 4.509432 4.851264 4.220626 18 H 2.165213 2.656404 4.039791 4.789195 4.602644 19 H 2.169462 3.175423 4.514768 5.254432 5.050614 20 H 1.075901 2.102534 2.823679 3.219394 3.085780 6 7 8 9 10 6 C 0.000000 7 C 1.507760 0.000000 8 H 2.163070 1.098508 0.000000 9 H 2.169372 1.099029 1.759490 0.000000 10 H 2.165119 1.095450 1.767864 1.779376 0.000000 11 H 1.075935 2.185556 2.633813 2.487107 3.081938 12 H 2.116939 2.704165 3.598211 3.326687 2.395576 13 H 3.410900 4.679038 5.439333 5.255117 4.715870 14 H 4.160373 5.548304 5.920584 6.322538 5.792695 15 H 3.911706 4.925685 4.834834 5.884587 5.225623 16 C 3.365186 3.764357 3.149997 4.573015 4.384424 17 H 3.201677 3.150379 2.315659 3.901888 3.769021 18 H 4.026245 4.386936 3.772618 5.315387 4.790773 19 H 4.157112 4.571137 3.898585 5.232235 5.311491 20 H 2.304593 3.357665 3.304863 3.901710 4.215126 11 12 13 14 15 11 H 0.000000 12 H 3.019274 0.000000 13 H 3.756933 2.463780 0.000000 14 H 4.265629 4.087652 2.362813 0.000000 15 H 4.111343 4.502391 4.087099 2.463016 0.000000 16 C 3.361764 4.924953 5.548683 4.678594 2.703300 17 H 3.311076 4.833368 5.920669 5.438604 3.596948 18 H 4.219275 5.225374 5.792297 4.714574 2.394375 19 H 3.904706 5.883826 6.323611 5.255541 3.326532 20 H 1.729792 4.111568 4.268435 3.758492 3.019234 16 17 18 19 20 16 C 0.000000 17 H 1.098519 0.000000 18 H 1.095452 1.767846 0.000000 19 H 1.099039 1.759487 1.779383 0.000000 20 H 2.185322 2.633855 3.081753 2.486572 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): 2.1151596 2.1108384 1.1176859 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 350.7482652451 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-13362/557159/Gau-28195.chk" B after Tr= -0.000233 0.000125 0.000110 Rot= 1.000000 0.000006 -0.000004 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) = -311.987189045 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.021299453 0.012160133 0.007853522 2 6 -0.000023736 0.000009616 0.000016725 3 6 0.000033431 0.000000049 0.000017659 4 6 -0.000011121 0.000007896 0.000005936 5 6 -0.000008876 -0.000011269 -0.000018703 6 6 0.021274584 -0.012173626 -0.007898571 7 6 0.000005565 0.000013045 0.000012923 8 1 0.000001330 -0.000001280 -0.000003758 9 1 0.000001852 -0.000006836 -0.000007400 10 1 0.000001892 0.000000985 -0.000000565 11 1 -0.000001080 0.000004898 0.000001902 12 1 0.000003793 0.000001265 0.000000637 13 1 0.000004208 -0.000002117 -0.000002493 14 1 -0.000000980 0.000001591 0.000000952 15 1 0.000003416 0.000004419 0.000007140 16 6 0.000009658 -0.000003724 0.000001099 17 1 -0.000006015 -0.000001059 -0.000001336 18 1 0.000003693 0.000001082 0.000002264 19 1 -0.000001678 -0.000002796 -0.000002730 20 1 0.000009517 -0.000002273 0.000014797 ------------------------------------------------------------------- Cartesian Forces: Max 0.021299453 RMS 0.004701791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025044351 RMS 0.002804655 Search for a local minimum. Step number 7 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 7 DE= -6.98D-08 DEPred=-4.82D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.10D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00087 0.00119 0.00403 0.00884 0.01922 Eigenvalues --- 0.02156 0.02322 0.02336 0.02892 0.03226 Eigenvalues --- 0.03799 0.06642 0.06799 0.06815 0.07023 Eigenvalues --- 0.09513 0.10213 0.11809 0.13044 0.14022 Eigenvalues --- 0.14657 0.15257 0.15729 0.15830 0.16055 Eigenvalues --- 0.16383 0.16441 0.16660 0.17490 0.21221 Eigenvalues --- 0.21819 0.22724 0.25595 0.27859 0.29547 Eigenvalues --- 0.29891 0.33779 0.34066 0.34083 0.34183 Eigenvalues --- 0.34288 0.34465 0.34693 0.34901 0.35071 Eigenvalues --- 0.35199 0.35281 0.35662 0.38022 0.44090 Eigenvalues --- 0.50990 0.56557 0.652021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.60428143D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.46147 -0.80180 0.34033 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00019034 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000028 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 2.59047 -0.00010 0.00006 0.00003 0.00009 2.59056 R2 4.54101 0.02504 -0.00000 0.00000 -0.00000 4.54101 R3 2.84930 -0.00000 -0.00001 -0.00002 -0.00002 2.84928 R4 2.03316 -0.00001 -0.00003 0.00001 -0.00002 2.03314 R5 2.69499 0.00042 0.00000 0.00004 0.00004 2.69504 R6 2.06684 0.00000 0.00000 -0.00000 0.00000 2.06684 R7 2.60879 0.00071 -0.00003 0.00004 0.00001 2.60880 R8 2.05920 0.00000 -0.00000 0.00000 0.00000 2.05920 R9 2.69497 0.00040 -0.00001 0.00003 0.00003 2.69499 R10 2.05919 0.00000 -0.00000 0.00001 0.00000 2.05920 R11 2.59056 -0.00015 0.00001 -0.00002 -0.00001 2.59055 R12 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R13 2.84925 -0.00001 -0.00001 -0.00002 -0.00003 2.84923 R14 2.03322 0.00000 -0.00001 0.00002 0.00001 2.03323 R15 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 R16 2.07686 0.00001 0.00001 0.00001 0.00002 2.07689 R17 2.07010 -0.00000 -0.00000 0.00000 -0.00000 2.07010 R18 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 R19 2.07010 0.00000 -0.00001 0.00001 0.00000 2.07011 R20 2.07688 0.00000 0.00001 -0.00000 0.00000 2.07689 A1 2.13115 -0.00000 -0.00001 -0.00000 -0.00001 2.13114 A2 2.05915 -0.00001 -0.00006 -0.00007 -0.00013 2.05902 A3 1.99813 0.00002 0.00007 0.00008 0.00015 1.99828 A4 2.19801 0.00102 0.00001 -0.00008 -0.00008 2.19793 A5 2.05837 -0.00045 0.00003 0.00005 0.00008 2.05844 A6 2.01074 -0.00051 -0.00003 0.00001 -0.00002 2.01072 A7 2.15268 0.00211 0.00000 -0.00002 -0.00002 2.15266 A8 2.05355 -0.00101 -0.00001 0.00002 0.00001 2.05356 A9 2.03835 -0.00107 0.00002 0.00001 0.00003 2.03838 A10 2.15245 0.00213 0.00004 0.00003 0.00006 2.15251 A11 2.03840 -0.00107 0.00001 0.00001 0.00002 2.03842 A12 2.05388 -0.00102 -0.00004 -0.00004 -0.00008 2.05381 A13 2.19719 0.00103 0.00005 0.00004 0.00008 2.19727 A14 2.01115 -0.00051 -0.00002 -0.00003 -0.00005 2.01110 A15 2.05879 -0.00047 -0.00000 -0.00001 -0.00001 2.05877 A16 2.13151 -0.00001 -0.00002 -0.00002 -0.00004 2.13147 A17 2.05843 0.00000 0.00000 0.00002 0.00002 2.05844 A18 1.99847 0.00001 -0.00000 -0.00001 -0.00001 1.99846 A19 1.94110 0.00000 0.00003 0.00000 0.00003 1.94113 A20 1.94940 0.00001 0.00001 0.00002 0.00003 1.94943 A21 1.94725 -0.00000 0.00000 -0.00001 -0.00000 1.94725 A22 1.85681 -0.00001 -0.00002 -0.00002 -0.00004 1.85677 A23 1.87401 0.00000 0.00000 0.00001 0.00001 1.87402 A24 1.89118 -0.00000 -0.00003 -0.00000 -0.00003 1.89114 A25 1.94098 0.00001 0.00004 0.00002 0.00005 1.94104 A26 1.94735 -0.00001 -0.00005 -0.00002 -0.00007 1.94728 A27 1.94948 0.00001 0.00003 0.00002 0.00005 1.94953 A28 1.87396 -0.00000 -0.00001 -0.00001 -0.00001 1.87395 A29 1.85678 -0.00001 -0.00002 -0.00001 -0.00003 1.85675 A30 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89118 D1 2.88119 0.00011 -0.00016 -0.00003 -0.00019 2.88100 D2 -0.05880 -0.00012 -0.00017 0.00010 -0.00007 -0.05887 D3 -0.73956 0.00012 -0.00014 0.00001 -0.00013 -0.73969 D4 2.60363 -0.00011 -0.00014 0.00014 -0.00000 2.60363 D5 -2.33746 0.00000 0.00016 0.00006 0.00022 -2.33724 D6 -0.24558 0.00000 0.00014 0.00005 0.00019 -0.24539 D7 1.87419 0.00000 0.00013 0.00005 0.00018 1.87437 D8 1.26796 0.00000 0.00017 0.00006 0.00023 1.26819 D9 -2.92335 -0.00000 0.00015 0.00005 0.00020 -2.92315 D10 -0.80358 -0.00000 0.00014 0.00005 0.00019 -0.80339 D11 -0.69194 -0.00034 0.00016 0.00004 0.00020 -0.69174 D12 2.75448 -0.00028 0.00011 0.00001 0.00012 2.75460 D13 2.25287 -0.00011 0.00017 -0.00008 0.00009 2.25296 D14 -0.58390 -0.00005 0.00011 -0.00010 0.00001 -0.58389 D15 0.00090 -0.00000 -0.00005 -0.00005 -0.00010 0.00080 D16 -2.83896 0.00006 -0.00009 -0.00001 -0.00010 -2.83907 D17 2.84011 -0.00006 0.00000 -0.00003 -0.00002 2.84009 D18 0.00025 -0.00000 -0.00004 0.00001 -0.00003 0.00022 D19 0.69195 0.00034 -0.00006 0.00005 -0.00001 0.69194 D20 -2.25303 0.00011 -0.00022 0.00010 -0.00012 -2.25315 D21 -2.75386 0.00028 -0.00001 0.00002 0.00001 -2.75385 D22 0.58434 0.00004 -0.00017 0.00007 -0.00010 0.58424 D23 -2.88208 -0.00013 0.00001 -0.00016 -0.00015 -2.88223 D24 0.73867 -0.00013 0.00005 -0.00012 -0.00006 0.73860 D25 0.05810 0.00011 0.00017 -0.00021 -0.00003 0.05806 D26 -2.60435 0.00012 0.00022 -0.00017 0.00005 -2.60430 D27 2.33879 0.00000 0.00019 0.00012 0.00031 2.33909 D28 -1.87280 0.00000 0.00019 0.00011 0.00030 -1.87250 D29 0.24684 0.00000 0.00016 0.00011 0.00027 0.24711 D30 -1.26689 -0.00000 0.00014 0.00009 0.00023 -1.26666 D31 0.80471 -0.00000 0.00014 0.00008 0.00022 0.80493 D32 2.92435 -0.00000 0.00012 0.00008 0.00020 2.92455 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-8.658715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.403 -DE/DX = 0.025 ! ! R3 R(1,16) 1.5078 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0759 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4261 -DE/DX = 0.0004 ! ! R6 R(2,15) 1.0937 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3805 -DE/DX = 0.0007 ! ! R8 R(3,14) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4261 -DE/DX = 0.0004 ! ! R10 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3709 -DE/DX = -0.0002 ! ! R12 R(5,12) 1.0937 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5078 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0759 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0985 -DE/DX = 0.0 ! ! R16 R(7,9) 1.099 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0985 -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) 122.1057 -DE/DX = 0.0 ! ! A2 A(2,1,20) 117.9809 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.4845 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.9365 -DE/DX = 0.001 ! ! A5 A(1,2,15) 117.9357 -DE/DX = -0.0005 ! ! A6 A(3,2,15) 115.2069 -DE/DX = -0.0005 ! ! A7 A(2,3,4) 123.3396 -DE/DX = 0.0021 ! ! A8 A(2,3,14) 117.6597 -DE/DX = -0.001 ! ! A9 A(4,3,14) 116.789 -DE/DX = -0.0011 ! ! A10 A(3,4,5) 123.3265 -DE/DX = 0.0021 ! ! A11 A(3,4,13) 116.7919 -DE/DX = -0.0011 ! ! A12 A(5,4,13) 117.6788 -DE/DX = -0.001 ! ! A13 A(4,5,6) 125.8898 -DE/DX = 0.001 ! ! A14 A(4,5,12) 115.2307 -DE/DX = -0.0005 ! ! A15 A(6,5,12) 117.9597 -DE/DX = -0.0005 ! ! A16 A(5,6,7) 122.1264 -DE/DX = 0.0 ! ! A17 A(5,6,11) 117.9391 -DE/DX = 0.0 ! ! A18 A(7,6,11) 114.504 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.2168 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.6921 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.5691 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.3872 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.3727 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.3565 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.21 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.5749 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.6971 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.3702 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.3856 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3563 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 165.0801 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -3.3692 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -42.3737 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 149.177 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -133.9263 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -14.0707 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 107.3829 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 72.6488 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -167.4956 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -46.042 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -39.645 -DE/DX = -0.0003 ! ! D12 D(1,2,3,14) 157.8203 -DE/DX = -0.0003 ! ! D13 D(15,2,3,4) 129.0798 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -33.4549 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0515 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -162.6606 -DE/DX = 0.0001 ! ! D17 D(14,3,4,5) 162.7266 -DE/DX = -0.0001 ! ! D18 D(14,3,4,13) 0.0144 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 39.6459 -DE/DX = 0.0003 ! ! D20 D(3,4,5,12) -129.0892 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -157.7846 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 33.4802 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -165.1309 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 42.3224 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 3.3286 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -149.218 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) 134.0025 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -107.3033 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 14.1429 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -72.5877 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 46.1064 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 167.5526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02738971 RMS(Int)= 0.00173353 Iteration 2 RMS(Cart)= 0.00008701 RMS(Int)= 0.00173296 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00173296 Iteration 1 RMS(Cart)= 0.00075441 RMS(Int)= 0.00004780 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384746 0.104411 0.215094 2 6 0 -0.055794 0.379469 1.516888 3 6 0 1.251800 0.662789 2.012965 4 6 0 2.393112 0.008921 1.589156 5 6 0 2.396464 -1.024817 0.605557 6 6 0 1.641966 -1.054058 -0.538297 7 6 0 1.461274 -2.313294 -1.347599 8 1 0 0.408519 -2.460060 -1.624889 9 1 0 2.027497 -2.276061 -2.288821 10 1 0 1.779038 -3.200256 -0.788732 11 1 0 1.547061 -0.143179 -1.103043 12 1 0 2.920629 -1.939893 0.895569 13 1 0 3.270886 0.096606 2.228864 14 1 0 1.324842 1.211742 2.951433 15 1 0 -0.814200 0.199863 2.284216 16 6 0 -1.713032 -0.499103 -0.165438 17 1 0 -1.584861 -1.324078 -0.879395 18 1 0 -2.237785 -0.901131 0.708074 19 1 0 -2.367872 0.235470 -0.654804 20 1 0 0.073704 0.696755 -0.557239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370596 0.000000 3 C 2.494476 1.426942 0.000000 4 C 3.100590 2.477835 1.381937 0.000000 5 C 3.027003 2.969193 2.477714 1.426917 0.000000 6 C 2.453000 3.026743 3.099795 2.494033 1.370593 7 C 3.419810 4.213995 4.493812 3.858178 2.519836 8 H 3.254430 4.260196 4.867986 4.512711 3.314624 9 H 4.213686 5.086782 5.267248 4.515918 3.174771 10 H 4.075592 4.636477 4.801104 4.041071 2.656650 11 H 2.351737 3.115500 3.232069 2.826105 2.101923 12 H 3.945597 3.824209 3.287479 2.134764 1.093719 13 H 4.173605 3.413755 2.108052 1.089680 2.158086 14 H 3.411220 2.157951 1.089682 2.108027 3.413752 15 H 2.115374 1.093723 2.134533 3.287311 3.824408 16 C 1.507772 2.519632 3.858194 4.494119 4.214114 17 H 2.163044 3.313953 4.512209 4.867740 4.259763 18 H 2.165155 2.656162 4.040518 4.801011 4.637032 19 H 2.169489 3.175324 4.516814 5.268173 5.086818 20 H 1.075893 2.102247 2.827545 3.234158 3.116267 6 7 8 9 10 6 C 0.000000 7 C 1.507745 0.000000 8 H 2.163080 1.098510 0.000000 9 H 2.169391 1.099041 1.759474 0.000000 10 H 2.165104 1.095449 1.767872 1.779363 0.000000 11 H 1.075939 2.185536 2.633731 2.487182 3.081935 12 H 2.115575 2.702027 3.596384 3.324309 2.393452 13 H 3.410952 4.676902 5.438851 5.252147 4.711772 14 H 4.172844 5.561130 5.938392 6.333936 5.801797 15 H 3.946093 4.968282 4.883783 5.926053 5.265805 16 C 3.420966 3.842527 3.236715 4.653803 4.458618 17 H 3.256020 3.236773 2.412422 3.992728 3.852802 18 H 4.077903 4.461282 3.856929 5.391144 4.864285 19 H 4.213698 4.651723 3.989398 5.319499 5.386930 20 H 2.350564 3.407407 3.349248 3.956428 4.260100 11 12 13 14 15 11 H 0.000000 12 H 3.018165 0.000000 13 H 3.759079 2.459205 0.000000 14 H 4.280650 4.087287 2.356421 0.000000 15 H 4.143278 4.522814 4.086765 2.458572 0.000000 16 C 3.410864 4.967135 5.561204 4.676596 2.701344 17 H 3.354620 4.881513 5.937836 5.438013 3.595101 18 H 4.263766 5.265303 5.801184 4.710541 2.392281 19 H 3.958661 5.924872 6.334857 5.253016 3.324606 20 H 1.781621 4.143374 4.283051 3.760497 3.018135 16 17 18 19 20 16 C 0.000000 17 H 1.098520 0.000000 18 H 1.095453 1.767838 0.000000 19 H 1.099041 1.759471 1.779388 0.000000 20 H 2.185408 2.634082 3.081759 2.486683 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): 2.1197057 2.0547070 1.1029755 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 349.4314727968 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-13362/557159/Gau-28195.chk" B after Tr= -0.001410 -0.000987 -0.002061 Rot= 1.000000 -0.000076 0.000042 0.000031 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) = -311.989392437 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 -0.020578376 0.012789213 0.009308209 2 6 -0.000223880 -0.001699026 -0.002043995 3 6 0.002747445 -0.000833167 -0.000307714 4 6 -0.001813516 0.001769599 0.001377240 5 6 -0.002278320 -0.000519793 -0.001281397 6 6 0.022215167 -0.011670096 -0.006593336 7 6 -0.000130670 0.000120007 0.000161658 8 1 -0.000115867 0.000094296 0.000052052 9 1 -0.000004282 0.000013743 -0.000072681 10 1 0.000009517 0.000008687 -0.000010863 11 1 -0.002685134 0.001485955 0.000604959 12 1 -0.000230379 -0.000161341 0.000235550 13 1 0.000145913 0.000219775 -0.000091306 14 1 0.000073835 0.000261903 -0.000064317 15 1 0.000078263 -0.000337771 0.000121903 16 6 0.000219854 -0.000081286 0.000023521 17 1 0.000139153 -0.000049930 -0.000045029 18 1 -0.000000542 0.000015371 -0.000006272 19 1 -0.000022206 0.000024306 -0.000065337 20 1 0.002454025 -0.001450443 -0.001302845 ------------------------------------------------------------------- Cartesian Forces: Max 0.022215167 RMS 0.004826890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020426748 RMS 0.002393346 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 --- 0.00087 0.00119 0.00403 0.00884 0.01922 Eigenvalues --- 0.02155 0.02321 0.02335 0.02892 0.03226 Eigenvalues --- 0.03799 0.06641 0.06799 0.06815 0.07023 Eigenvalues --- 0.09512 0.10214 0.11811 0.13046 0.14024 Eigenvalues --- 0.14658 0.15258 0.15730 0.15830 0.16056 Eigenvalues --- 0.16384 0.16441 0.16661 0.17491 0.21220 Eigenvalues --- 0.21818 0.22725 0.25596 0.27860 0.29547 Eigenvalues --- 0.29892 0.33779 0.34066 0.34083 0.34183 Eigenvalues --- 0.34288 0.34465 0.34693 0.34901 0.35071 Eigenvalues --- 0.35199 0.35281 0.35662 0.38022 0.44091 Eigenvalues --- 0.50986 0.56555 0.652011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.10890054D-04 EMin= 8.70675878D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02836356 RMS(Int)= 0.00038804 Iteration 2 RMS(Cart)= 0.00068732 RMS(Int)= 0.00011659 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011659 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59005 -0.00166 0.00000 -0.01375 -0.01374 2.57631 R2 4.63550 0.02043 0.00000 0.00000 0.00000 4.63550 R3 2.84928 -0.00024 0.00000 -0.00174 -0.00174 2.84754 R4 2.03314 0.00118 0.00000 -0.00071 -0.00071 2.03244 R5 2.69653 0.00115 0.00000 0.01336 0.01334 2.70987 R6 2.06684 0.00009 0.00000 0.00017 0.00017 2.06700 R7 2.61148 -0.00214 0.00000 -0.01485 -0.01490 2.59659 R8 2.05920 0.00008 0.00000 0.00022 0.00022 2.05942 R9 2.69648 0.00114 0.00000 0.01332 0.01330 2.70978 R10 2.05920 0.00008 0.00000 0.00019 0.00019 2.05939 R11 2.59004 -0.00167 0.00000 -0.01368 -0.01367 2.57637 R12 2.06683 0.00009 0.00000 0.00014 0.00014 2.06697 R13 2.84923 -0.00024 0.00000 -0.00193 -0.00193 2.84729 R14 2.03323 0.00118 0.00000 -0.00055 -0.00055 2.03268 R15 2.07588 0.00009 0.00000 0.00045 0.00045 2.07634 R16 2.07689 0.00006 0.00000 -0.00015 -0.00015 2.07674 R17 2.07010 -0.00001 0.00000 -0.00004 -0.00004 2.07006 R18 2.07590 0.00008 0.00000 0.00049 0.00049 2.07639 R19 2.07011 -0.00001 0.00000 -0.00002 -0.00002 2.07008 R20 2.07689 0.00006 0.00000 -0.00012 -0.00012 2.07677 A1 2.13114 0.00040 0.00000 0.00804 0.00764 2.13878 A2 2.05902 0.00009 0.00000 0.00954 0.00914 2.06816 A3 1.99828 0.00005 0.00000 0.00339 0.00296 2.00125 A4 2.20183 0.00074 0.00000 -0.00162 -0.00168 2.20015 A5 2.05666 -0.00041 0.00000 0.00239 0.00242 2.05908 A6 2.00879 -0.00024 0.00000 -0.00021 -0.00018 2.00860 A7 2.16065 0.00211 0.00000 -0.00814 -0.00830 2.15235 A8 2.04976 -0.00096 0.00000 0.00394 0.00397 2.05373 A9 2.03434 -0.00091 0.00000 0.00809 0.00813 2.04248 A10 2.16050 0.00211 0.00000 -0.00855 -0.00872 2.15178 A11 2.03438 -0.00091 0.00000 0.00821 0.00824 2.04263 A12 2.05000 -0.00096 0.00000 0.00455 0.00458 2.05458 A13 2.20117 0.00074 0.00000 -0.00293 -0.00300 2.19817 A14 2.00917 -0.00024 0.00000 0.00033 0.00036 2.00954 A15 2.05700 -0.00041 0.00000 0.00307 0.00310 2.06009 A16 2.13147 0.00038 0.00000 0.00855 0.00815 2.13962 A17 2.05844 0.00010 0.00000 0.00850 0.00810 2.06654 A18 1.99846 0.00005 0.00000 0.00397 0.00354 2.00200 A19 1.94113 -0.00021 0.00000 -0.00092 -0.00092 1.94021 A20 1.94943 0.00004 0.00000 -0.00006 -0.00006 1.94937 A21 1.94725 0.00004 0.00000 0.00020 0.00020 1.94745 A22 1.85677 0.00005 0.00000 0.00011 0.00011 1.85687 A23 1.87402 0.00007 0.00000 0.00040 0.00040 1.87442 A24 1.89114 0.00001 0.00000 0.00032 0.00032 1.89146 A25 1.94104 -0.00021 0.00000 -0.00104 -0.00104 1.94000 A26 1.94728 0.00004 0.00000 0.00048 0.00048 1.94776 A27 1.94953 0.00004 0.00000 0.00005 0.00005 1.94958 A28 1.87395 0.00007 0.00000 0.00032 0.00032 1.87427 A29 1.85675 0.00005 0.00000 -0.00004 -0.00004 1.85670 A30 1.89118 0.00001 0.00000 0.00025 0.00025 1.89143 D1 2.88145 0.00075 0.00000 0.02079 0.02070 2.90215 D2 -0.05932 0.00024 0.00000 0.01728 0.01721 -0.04211 D3 -0.73924 0.00203 0.00000 0.07144 0.07151 -0.66773 D4 2.60318 0.00152 0.00000 0.06793 0.06801 2.67119 D5 -2.33724 0.00064 0.00000 0.04065 0.04064 -2.29659 D6 -0.24539 0.00061 0.00000 0.04067 0.04066 -0.20472 D7 1.87437 0.00068 0.00000 0.04136 0.04136 1.91573 D8 1.26819 -0.00061 0.00000 -0.00989 -0.00989 1.25830 D9 -2.92315 -0.00063 0.00000 -0.00987 -0.00987 -2.93302 D10 -0.80339 -0.00056 0.00000 -0.00918 -0.00918 -0.81257 D11 -0.69304 0.00050 0.00000 -0.03546 -0.03544 -0.72848 D12 2.75356 -0.00024 0.00000 -0.05204 -0.05201 2.70154 D13 2.25252 0.00097 0.00000 -0.03177 -0.03177 2.22075 D14 -0.58407 0.00023 0.00000 -0.04835 -0.04834 -0.63241 D15 0.00080 -0.00000 0.00000 0.00178 0.00178 0.00258 D16 -2.83882 -0.00072 0.00000 -0.01537 -0.01539 -2.85421 D17 2.83985 0.00072 0.00000 0.01759 0.01761 2.85746 D18 0.00023 -0.00000 0.00000 0.00044 0.00044 0.00067 D19 0.69325 -0.00050 0.00000 0.03487 0.03485 0.72810 D20 -2.25271 -0.00097 0.00000 0.03158 0.03158 -2.22113 D21 -2.75280 0.00024 0.00000 0.05271 0.05269 -2.70011 D22 0.58442 -0.00023 0.00000 0.04943 0.04942 0.63384 D23 -2.88268 -0.00074 0.00000 -0.02055 -0.02048 -2.90316 D24 0.73815 -0.00202 0.00000 -0.07143 -0.07149 0.66666 D25 0.05851 -0.00024 0.00000 -0.01749 -0.01743 0.04108 D26 -2.60385 -0.00152 0.00000 -0.06837 -0.06844 -2.67228 D27 2.33909 -0.00064 0.00000 -0.03902 -0.03903 2.30006 D28 -1.87250 -0.00068 0.00000 -0.03954 -0.03955 -1.91205 D29 0.24711 -0.00061 0.00000 -0.03904 -0.03904 0.20807 D30 -1.26666 0.00061 0.00000 0.01135 0.01135 -1.25531 D31 0.80493 0.00056 0.00000 0.01083 0.01084 0.81577 D32 2.92455 0.00063 0.00000 0.01133 0.01134 2.93589 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.085757 0.001800 NO RMS Displacement 0.028140 0.001200 NO Predicted change in Energy=-3.712968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382312 0.102371 0.222641 2 6 0 -0.052389 0.360800 1.519952 3 6 0 1.259179 0.666639 2.012510 4 6 0 2.393950 0.015431 1.592691 5 6 0 2.383041 -1.034873 0.616493 6 6 0 1.645742 -1.054145 -0.530139 7 6 0 1.454385 -2.303001 -1.351086 8 1 0 0.396053 -2.451843 -1.606095 9 1 0 1.998555 -2.249763 -2.304377 10 1 0 1.789845 -3.195275 -0.811390 11 1 0 1.522677 -0.134813 -1.074842 12 1 0 2.881606 -1.959022 0.922700 13 1 0 3.284400 0.122890 2.211705 14 1 0 1.331825 1.244089 2.933887 15 1 0 -0.800705 0.154483 2.290587 16 6 0 -1.705814 -0.499878 -0.172639 17 1 0 -1.567537 -1.340044 -0.867130 18 1 0 -2.251432 -0.880836 0.697511 19 1 0 -2.345215 0.228485 -0.690718 20 1 0 0.102652 0.668402 -0.552704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363323 0.000000 3 C 2.493295 1.434001 0.000000 4 C 3.097132 2.471668 1.374054 0.000000 5 C 3.015895 2.948806 2.471249 1.433953 0.000000 6 C 2.453000 3.014728 3.094445 2.492031 1.363358 7 C 3.411141 4.196315 4.491174 3.863125 2.518316 8 H 3.236377 4.228975 4.854299 4.506803 3.300883 9 H 4.193672 5.064276 5.261900 4.524885 3.186733 10 H 4.081906 4.634075 4.813564 4.056253 2.656703 11 H 2.317046 3.075617 3.200547 2.810236 2.100226 12 H 3.923339 3.787691 3.273232 2.141299 1.093792 13 H 4.171520 3.416033 2.106387 1.089783 2.167387 14 H 3.404797 2.166901 1.089799 2.106304 3.415997 15 H 2.110490 1.093811 2.140737 3.272952 3.788588 16 C 1.506853 2.517826 3.863525 4.493329 4.198534 17 H 2.161694 3.299501 4.506599 4.856071 4.230997 18 H 2.164672 2.655910 4.055649 4.814999 4.637740 19 H 2.168667 3.187730 4.526707 5.264887 5.065696 20 H 1.075519 2.101086 2.813873 3.206110 3.077068 6 7 8 9 10 6 C 0.000000 7 C 1.506722 0.000000 8 H 2.161704 1.098750 0.000000 9 H 2.168386 1.098963 1.759673 0.000000 10 H 2.164326 1.095426 1.768305 1.779484 0.000000 11 H 1.075648 2.186781 2.630616 2.492234 3.083377 12 H 2.111138 2.706545 3.579896 3.358323 2.393185 13 H 3.404163 4.682669 5.435752 5.260977 4.731070 14 H 4.168920 5.563979 5.928492 6.331740 5.826220 15 H 3.924586 4.938263 4.838315 5.893212 5.249199 16 C 3.415837 3.824506 3.206682 4.618307 4.460135 17 H 3.243526 3.208350 2.374416 3.950985 3.836275 18 H 4.089636 4.466808 3.844976 5.380305 4.895439 19 H 4.195076 4.613184 3.941653 5.254898 5.369862 20 H 2.312748 3.360630 3.306305 3.895959 4.223925 11 12 13 14 15 11 H 0.000000 12 H 3.027310 0.000000 13 H 3.737844 2.481559 0.000000 14 H 4.243548 4.087372 2.364569 0.000000 15 H 4.099745 4.460654 4.085989 2.479669 0.000000 16 C 3.372002 4.936932 5.565535 4.681792 2.704606 17 H 3.323424 4.835443 5.929646 5.434315 3.576705 18 H 4.235762 5.249883 5.826293 4.728257 2.390478 19 H 3.903860 5.891347 6.334649 5.262113 3.358447 20 H 1.712966 4.099117 4.250067 3.741470 3.027288 16 17 18 19 20 16 C 0.000000 17 H 1.098780 0.000000 18 H 1.095440 1.768244 0.000000 19 H 1.098978 1.759599 1.779485 0.000000 20 H 2.186293 2.631017 3.083000 2.490909 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): 2.1156759 2.0742935 1.1076066 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 350.0208665682 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-13362/557159/Gau-28195.chk" B after Tr= 0.001444 -0.000476 0.003753 Rot= 1.000000 -0.000537 0.000269 0.000139 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) = -311.989741511 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.023363347 0.013424755 0.008100130 2 6 0.000141620 0.000036057 0.000495749 3 6 -0.000457296 0.000076517 0.000242188 4 6 0.000352780 -0.000376703 -0.000138588 5 6 0.000190186 -0.000021375 0.000501213 6 6 0.023129350 -0.013093336 -0.009050687 7 6 -0.000061272 -0.000060149 0.000042211 8 1 -0.000004715 -0.000004527 -0.000013931 9 1 0.000001477 -0.000012004 -0.000000148 10 1 0.000012417 -0.000013538 -0.000015159 11 1 0.000017309 -0.000034649 -0.000006874 12 1 0.000047177 0.000025419 -0.000050979 13 1 0.000075934 0.000030086 -0.000089968 14 1 -0.000043296 0.000087309 -0.000043399 15 1 -0.000009507 0.000076658 -0.000015269 16 6 0.000014685 -0.000132983 0.000004998 17 1 -0.000008238 -0.000006775 -0.000010845 18 1 -0.000005705 0.000004433 0.000003057 19 1 0.000014598 0.000000291 0.000015930 20 1 -0.000044156 -0.000005486 0.000030373 ------------------------------------------------------------------- Cartesian Forces: Max 0.023363347 RMS 0.005133525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027378922 RMS 0.003068479 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= -3.49D-04 DEPred=-3.71D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.6834D+00 6.5832D-01 Trust test= 9.40D-01 RLast= 2.19D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00120 0.00403 0.00944 0.01923 Eigenvalues --- 0.02143 0.02293 0.02324 0.02924 0.03201 Eigenvalues --- 0.03777 0.06646 0.06797 0.06816 0.07029 Eigenvalues --- 0.09542 0.10242 0.11833 0.13065 0.14038 Eigenvalues --- 0.14662 0.15283 0.15734 0.15869 0.16056 Eigenvalues --- 0.16394 0.16464 0.16673 0.17541 0.21187 Eigenvalues --- 0.21793 0.22685 0.25561 0.27872 0.29541 Eigenvalues --- 0.29899 0.33846 0.34068 0.34086 0.34191 Eigenvalues --- 0.34290 0.34467 0.34700 0.34914 0.35082 Eigenvalues --- 0.35202 0.35282 0.36079 0.38060 0.44089 Eigenvalues --- 0.51132 0.56619 0.652081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.70093821D-06 EMin= 8.71135027D-04 Quartic linear search produced a step of -0.03096. Iteration 1 RMS(Cart)= 0.00241769 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57631 0.00036 0.00043 0.00098 0.00140 2.57771 R2 4.63550 0.02738 -0.00000 0.00000 -0.00000 4.63550 R3 2.84754 0.00004 0.00005 0.00003 0.00009 2.84763 R4 2.03244 -0.00004 0.00002 -0.00009 -0.00007 2.03237 R5 2.70987 0.00039 -0.00041 -0.00030 -0.00071 2.70916 R6 2.06700 -0.00002 -0.00001 -0.00003 -0.00004 2.06697 R7 2.59659 0.00137 0.00046 0.00106 0.00152 2.59811 R8 2.05942 0.00001 -0.00001 0.00001 0.00000 2.05942 R9 2.70978 0.00035 -0.00041 -0.00038 -0.00079 2.70899 R10 2.05939 0.00001 -0.00001 0.00001 0.00001 2.05940 R11 2.57637 0.00030 0.00042 0.00082 0.00124 2.57761 R12 2.06697 -0.00001 -0.00000 -0.00005 -0.00006 2.06691 R13 2.84729 0.00007 0.00006 0.00010 0.00016 2.84746 R14 2.03268 -0.00003 0.00002 0.00004 0.00006 2.03274 R15 2.07634 0.00001 -0.00001 0.00002 0.00001 2.07634 R16 2.07674 0.00000 0.00000 0.00001 0.00002 2.07676 R17 2.07006 0.00001 0.00000 0.00000 0.00001 2.07006 R18 2.07639 0.00001 -0.00002 0.00003 0.00001 2.07641 R19 2.07008 0.00000 0.00000 -0.00001 -0.00001 2.07007 R20 2.07677 -0.00002 0.00000 0.00001 0.00001 2.07678 A1 2.13878 -0.00003 -0.00024 -0.00036 -0.00059 2.13819 A2 2.06816 0.00001 -0.00028 0.00086 0.00059 2.06876 A3 2.00125 0.00003 -0.00009 0.00032 0.00025 2.00149 A4 2.20015 0.00108 0.00005 0.00043 0.00049 2.20063 A5 2.05908 -0.00048 -0.00007 -0.00043 -0.00050 2.05858 A6 2.00860 -0.00055 0.00001 0.00017 0.00018 2.00878 A7 2.15235 0.00230 0.00026 0.00009 0.00035 2.15269 A8 2.05373 -0.00114 -0.00012 -0.00011 -0.00024 2.05349 A9 2.04248 -0.00111 -0.00025 0.00056 0.00031 2.04279 A10 2.15178 0.00232 0.00027 -0.00026 0.00002 2.15180 A11 2.04263 -0.00111 -0.00026 0.00064 0.00039 2.04301 A12 2.05458 -0.00117 -0.00014 0.00026 0.00012 2.05470 A13 2.19817 0.00108 0.00009 -0.00051 -0.00042 2.19776 A14 2.00954 -0.00052 -0.00001 0.00094 0.00093 2.01047 A15 2.06009 -0.00050 -0.00010 -0.00006 -0.00015 2.05994 A16 2.13962 -0.00005 -0.00025 0.00015 -0.00009 2.13953 A17 2.06654 0.00003 -0.00025 0.00009 -0.00015 2.06639 A18 2.00200 0.00002 -0.00011 0.00051 0.00042 2.00241 A19 1.94021 0.00001 0.00003 0.00005 0.00008 1.94029 A20 1.94937 0.00000 0.00000 -0.00001 -0.00001 1.94936 A21 1.94745 0.00002 -0.00001 0.00008 0.00007 1.94752 A22 1.85687 -0.00001 -0.00000 -0.00009 -0.00010 1.85677 A23 1.87442 -0.00000 -0.00001 0.00008 0.00007 1.87449 A24 1.89146 -0.00002 -0.00001 -0.00012 -0.00012 1.89133 A25 1.94000 0.00002 0.00003 -0.00009 -0.00006 1.93994 A26 1.94776 0.00000 -0.00001 0.00001 -0.00000 1.94775 A27 1.94958 -0.00002 -0.00000 0.00003 0.00003 1.94962 A28 1.87427 -0.00000 -0.00001 0.00007 0.00006 1.87432 A29 1.85670 0.00000 0.00000 -0.00003 -0.00003 1.85668 A30 1.89143 0.00000 -0.00001 0.00001 0.00000 1.89143 D1 2.90215 0.00004 -0.00064 -0.00294 -0.00358 2.89857 D2 -0.04211 -0.00025 -0.00053 -0.00409 -0.00462 -0.04673 D3 -0.66773 0.00008 -0.00221 -0.00061 -0.00283 -0.67056 D4 2.67119 -0.00020 -0.00211 -0.00175 -0.00386 2.66733 D5 -2.29659 0.00001 -0.00126 0.00317 0.00191 -2.29468 D6 -0.20472 0.00003 -0.00126 0.00320 0.00194 -0.20278 D7 1.91573 0.00001 -0.00128 0.00325 0.00197 1.91769 D8 1.25830 -0.00003 0.00031 0.00079 0.00110 1.25940 D9 -2.93302 -0.00001 0.00031 0.00082 0.00113 -2.93189 D10 -0.81257 -0.00003 0.00028 0.00087 0.00115 -0.81142 D11 -0.72848 -0.00041 0.00110 0.00031 0.00140 -0.72708 D12 2.70154 -0.00039 0.00161 -0.00196 -0.00035 2.70119 D13 2.22075 -0.00013 0.00098 0.00136 0.00234 2.22310 D14 -0.63241 -0.00011 0.00150 -0.00091 0.00059 -0.63182 D15 0.00258 -0.00002 -0.00006 0.00084 0.00079 0.00337 D16 -2.85421 0.00002 0.00048 -0.00185 -0.00137 -2.85558 D17 2.85746 -0.00005 -0.00055 0.00299 0.00245 2.85991 D18 0.00067 -0.00001 -0.00001 0.00030 0.00029 0.00096 D19 0.72810 0.00041 -0.00108 0.00077 -0.00031 0.72779 D20 -2.22113 0.00011 -0.00098 -0.00158 -0.00256 -2.22369 D21 -2.70011 0.00038 -0.00163 0.00353 0.00190 -2.69821 D22 0.63384 0.00009 -0.00153 0.00118 -0.00035 0.63349 D23 -2.90316 -0.00010 0.00063 0.00003 0.00066 -2.90250 D24 0.66666 -0.00011 0.00221 -0.00211 0.00010 0.66677 D25 0.04108 0.00021 0.00054 0.00253 0.00307 0.04415 D26 -2.67228 0.00019 0.00212 0.00039 0.00251 -2.66977 D27 2.30006 -0.00000 0.00121 -0.00205 -0.00085 2.29922 D28 -1.91205 -0.00001 0.00122 -0.00215 -0.00092 -1.91297 D29 0.20807 -0.00002 0.00121 -0.00225 -0.00104 0.20703 D30 -1.25531 0.00002 -0.00035 -0.00008 -0.00043 -1.25574 D31 0.81577 0.00001 -0.00034 -0.00017 -0.00051 0.81526 D32 2.93589 0.00000 -0.00035 -0.00027 -0.00062 2.93527 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.009579 0.001800 NO RMS Displacement 0.002418 0.001200 NO Predicted change in Energy=-2.234415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382204 0.102642 0.221850 2 6 0 -0.052284 0.362494 1.519657 3 6 0 1.259020 0.666471 2.012977 4 6 0 2.394101 0.013508 1.594088 5 6 0 2.383042 -1.036003 0.617648 6 6 0 1.646408 -1.053356 -0.530221 7 6 0 1.453470 -2.301623 -1.351852 8 1 0 0.395006 -2.448918 -1.607227 9 1 0 1.997888 -2.248664 -2.305028 10 1 0 1.787697 -3.194651 -0.812634 11 1 0 1.525266 -0.133338 -1.074254 12 1 0 2.881869 -1.960519 0.922207 13 1 0 3.284668 0.120870 2.212958 14 1 0 1.331571 1.245376 2.933450 15 1 0 -0.802101 0.159552 2.289701 16 6 0 -1.705173 -0.501811 -0.172022 17 1 0 -1.566017 -1.343604 -0.864375 18 1 0 -2.250528 -0.881023 0.699047 19 1 0 -2.345191 0.224630 -0.692047 20 1 0 0.101995 0.668065 -0.554366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364065 0.000000 3 C 2.493924 1.433626 0.000000 4 C 3.098201 2.472272 1.374860 0.000000 5 C 3.016580 2.949614 2.471596 1.433537 0.000000 6 C 2.453000 3.015325 3.094468 2.491973 1.364014 7 C 3.409798 4.196471 4.491043 3.863053 2.518895 8 H 3.234198 4.228653 4.853664 4.506477 3.301316 9 H 4.192683 5.064540 5.262044 4.525208 3.187621 10 H 4.080536 4.634478 4.813715 4.056146 2.657049 11 H 2.318192 3.076180 3.200247 2.810069 2.100742 12 H 3.924450 3.789801 3.274828 2.141524 1.093762 13 H 4.172625 3.416767 2.107350 1.089788 2.167095 14 H 3.405237 2.166413 1.089800 2.107216 3.416609 15 H 2.110820 1.093792 2.140506 3.274281 3.790811 16 C 1.506899 2.518103 3.863359 4.493188 4.197909 17 H 2.161696 3.299359 4.505596 4.854723 4.229194 18 H 2.164705 2.655562 4.054390 4.813923 4.636875 19 H 2.168734 3.188740 4.527993 5.266106 5.065638 20 H 1.075483 2.102081 2.816018 3.209057 3.079064 6 7 8 9 10 6 C 0.000000 7 C 1.506809 0.000000 8 H 2.161837 1.098752 0.000000 9 H 2.168465 1.098973 1.759619 0.000000 10 H 2.164455 1.095429 1.768356 1.779414 0.000000 11 H 1.075677 2.187161 2.631247 2.492545 3.083660 12 H 2.111600 2.707032 3.580651 3.358496 2.393735 13 H 3.404076 4.682909 5.435786 5.261435 4.731576 14 H 4.168969 5.564159 5.928129 6.331978 5.827095 15 H 3.926615 4.940232 4.839755 5.894996 5.251877 16 C 3.415494 3.822086 3.203404 4.616695 4.456671 17 H 3.242773 3.205111 2.370477 3.949182 3.830985 18 H 4.089854 4.465858 3.843962 5.379958 4.893394 19 H 4.194318 4.609460 3.936254 5.251784 5.365332 20 H 2.312809 3.358796 3.303022 3.894424 4.222425 11 12 13 14 15 11 H 0.000000 12 H 3.027346 0.000000 13 H 3.737096 2.482029 0.000000 14 H 4.242648 4.089778 2.366054 0.000000 15 H 4.101051 4.465017 4.087673 2.479110 0.000000 16 C 3.374245 4.936205 5.565463 4.681712 2.704259 17 H 3.326383 4.832821 5.928222 5.433444 3.576485 18 H 4.237953 5.249439 5.825299 4.727109 2.389752 19 H 3.905722 5.890913 6.336019 5.263528 3.358003 20 H 1.714126 4.100905 4.252871 3.742994 3.027325 16 17 18 19 20 16 C 0.000000 17 H 1.098788 0.000000 18 H 1.095434 1.768283 0.000000 19 H 1.098984 1.759593 1.779486 0.000000 20 H 2.186470 2.631575 3.083031 2.490846 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): 2.1150164 2.0748834 1.1076502 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 349.9932328878 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-13362/557159/Gau-28195.chk" B after Tr= 0.000222 0.000043 0.000284 Rot= 1.000000 -0.000075 0.000045 0.000028 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) = -311.989743658 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.023151709 0.013238072 0.008558003 2 6 -0.000025281 -0.000034346 -0.000039954 3 6 0.000085274 -0.000018136 0.000001664 4 6 -0.000090204 0.000024963 0.000008303 5 6 -0.000001330 -0.000034539 -0.000037002 6 6 0.023118177 -0.013132778 -0.008541921 7 6 0.000018565 0.000010145 0.000014928 8 1 -0.000001820 -0.000001295 0.000001024 9 1 -0.000000257 -0.000011800 -0.000003249 10 1 0.000001598 -0.000001595 -0.000000811 11 1 0.000017067 -0.000024554 0.000015827 12 1 0.000011337 0.000012097 -0.000004957 13 1 0.000005999 -0.000004276 -0.000005049 14 1 0.000004088 -0.000001069 0.000001572 15 1 0.000007584 0.000009008 0.000001846 16 6 -0.000004893 0.000009740 -0.000007413 17 1 -0.000001078 -0.000005257 0.000000617 18 1 0.000000566 -0.000004519 0.000002139 19 1 -0.000001506 -0.000009391 0.000005774 20 1 0.000007823 -0.000020471 0.000028659 ------------------------------------------------------------------- Cartesian Forces: Max 0.023151709 RMS 0.005106203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027201906 RMS 0.003046891 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= -2.15D-06 DEPred=-2.23D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 2.6834D+00 3.4032D-02 Trust test= 9.61D-01 RLast= 1.13D-02 DXMaxT set to 1.60D+00 ITU= 1 1 0 Eigenvalues --- 0.00088 0.00119 0.00406 0.00949 0.01925 Eigenvalues --- 0.02116 0.02261 0.02333 0.02875 0.03189 Eigenvalues --- 0.03774 0.06649 0.06801 0.06817 0.07032 Eigenvalues --- 0.09556 0.10239 0.11839 0.13067 0.14056 Eigenvalues --- 0.14644 0.15275 0.15735 0.15859 0.16057 Eigenvalues --- 0.16398 0.16459 0.16669 0.17558 0.21189 Eigenvalues --- 0.21795 0.22673 0.25400 0.27875 0.29511 Eigenvalues --- 0.29943 0.33925 0.34060 0.34091 0.34193 Eigenvalues --- 0.34287 0.34476 0.34711 0.34929 0.35085 Eigenvalues --- 0.35205 0.35274 0.36098 0.39309 0.44125 Eigenvalues --- 0.52234 0.57034 0.650521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.19028114D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78698 0.21302 Iteration 1 RMS(Cart)= 0.00369585 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57771 -0.00015 -0.00030 0.00023 -0.00007 2.57764 R2 4.63550 0.02720 0.00000 0.00000 0.00000 4.63550 R3 2.84763 0.00001 -0.00002 -0.00003 -0.00005 2.84758 R4 2.03237 -0.00003 0.00001 0.00000 0.00002 2.03239 R5 2.70916 0.00047 0.00015 -0.00022 -0.00007 2.70909 R6 2.06697 -0.00001 0.00001 -0.00005 -0.00004 2.06693 R7 2.59811 0.00071 -0.00032 0.00016 -0.00016 2.59795 R8 2.05942 0.00000 -0.00000 -0.00000 -0.00000 2.05942 R9 2.70899 0.00041 0.00017 -0.00008 0.00008 2.70907 R10 2.05940 0.00000 -0.00000 0.00001 0.00001 2.05941 R11 2.57761 -0.00020 -0.00026 0.00025 -0.00001 2.57760 R12 2.06691 -0.00001 0.00001 -0.00000 0.00001 2.06692 R13 2.84746 -0.00001 -0.00003 0.00011 0.00008 2.84753 R14 2.03274 -0.00003 -0.00001 -0.00015 -0.00016 2.03257 R15 2.07634 0.00000 -0.00000 0.00003 0.00003 2.07637 R16 2.07676 0.00000 -0.00000 -0.00000 -0.00000 2.07675 R17 2.07006 0.00000 -0.00000 0.00001 0.00001 2.07007 R18 2.07641 0.00000 -0.00000 -0.00002 -0.00002 2.07639 R19 2.07007 0.00000 0.00000 -0.00001 -0.00001 2.07006 R20 2.07678 -0.00001 -0.00000 -0.00000 -0.00000 2.07677 A1 2.13819 -0.00000 0.00012 0.00021 0.00033 2.13853 A2 2.06876 -0.00001 -0.00013 -0.00061 -0.00074 2.06802 A3 2.00149 0.00002 -0.00005 0.00042 0.00037 2.00186 A4 2.20063 0.00113 -0.00010 -0.00083 -0.00094 2.19970 A5 2.05858 -0.00050 0.00011 0.00040 0.00051 2.05909 A6 2.00878 -0.00057 -0.00004 0.00057 0.00054 2.00932 A7 2.15269 0.00232 -0.00007 -0.00015 -0.00023 2.15246 A8 2.05349 -0.00110 0.00005 0.00029 0.00034 2.05383 A9 2.04279 -0.00118 -0.00007 0.00015 0.00008 2.04287 A10 2.15180 0.00233 -0.00000 0.00032 0.00031 2.15211 A11 2.04301 -0.00117 -0.00008 0.00003 -0.00005 2.04297 A12 2.05470 -0.00113 -0.00003 -0.00039 -0.00041 2.05429 A13 2.19776 0.00109 0.00009 0.00087 0.00095 2.19871 A14 2.01047 -0.00054 -0.00020 -0.00038 -0.00057 2.00990 A15 2.05994 -0.00049 0.00003 -0.00046 -0.00042 2.05952 A16 2.13953 -0.00004 0.00002 -0.00053 -0.00051 2.13902 A17 2.06639 0.00001 0.00003 0.00073 0.00076 2.06715 A18 2.00241 0.00002 -0.00009 -0.00010 -0.00019 2.00222 A19 1.94029 -0.00000 -0.00002 -0.00010 -0.00012 1.94017 A20 1.94936 0.00002 0.00000 0.00016 0.00017 1.94953 A21 1.94752 -0.00000 -0.00002 0.00006 0.00005 1.94756 A22 1.85677 -0.00000 0.00002 -0.00003 -0.00001 1.85676 A23 1.87449 -0.00000 -0.00002 -0.00008 -0.00010 1.87439 A24 1.89133 -0.00001 0.00003 -0.00002 0.00001 1.89134 A25 1.93994 0.00000 0.00001 0.00011 0.00012 1.94006 A26 1.94775 -0.00000 0.00000 -0.00010 -0.00010 1.94765 A27 1.94962 0.00001 -0.00001 -0.00001 -0.00001 1.94960 A28 1.87432 -0.00000 -0.00001 0.00006 0.00004 1.87437 A29 1.85668 -0.00000 0.00001 0.00002 0.00002 1.85670 A30 1.89143 -0.00000 -0.00000 -0.00007 -0.00007 1.89135 D1 2.89857 0.00013 0.00076 0.00093 0.00169 2.90026 D2 -0.04673 -0.00015 0.00098 -0.00007 0.00092 -0.04581 D3 -0.67056 0.00015 0.00060 0.00106 0.00166 -0.66890 D4 2.66733 -0.00013 0.00082 0.00006 0.00088 2.66821 D5 -2.29468 0.00001 -0.00041 -0.00189 -0.00230 -2.29698 D6 -0.20278 -0.00000 -0.00041 -0.00181 -0.00222 -0.20500 D7 1.91769 0.00000 -0.00042 -0.00198 -0.00240 1.91529 D8 1.25940 -0.00000 -0.00023 -0.00178 -0.00201 1.25739 D9 -2.93189 -0.00001 -0.00024 -0.00170 -0.00194 -2.93383 D10 -0.81142 -0.00001 -0.00025 -0.00187 -0.00211 -0.81353 D11 -0.72708 -0.00041 -0.00030 0.00027 -0.00003 -0.72711 D12 2.70119 -0.00032 0.00008 -0.00092 -0.00084 2.70035 D13 2.22310 -0.00014 -0.00050 0.00123 0.00073 2.22383 D14 -0.63182 -0.00005 -0.00013 0.00004 -0.00008 -0.63190 D15 0.00337 -0.00001 -0.00017 -0.00216 -0.00233 0.00104 D16 -2.85558 0.00008 0.00029 -0.00195 -0.00165 -2.85723 D17 2.85991 -0.00009 -0.00052 -0.00096 -0.00148 2.85843 D18 0.00096 -0.00001 -0.00006 -0.00074 -0.00080 0.00016 D19 0.72779 0.00039 0.00007 -0.00025 -0.00019 0.72760 D20 -2.22369 0.00013 0.00055 -0.00039 0.00015 -2.22354 D21 -2.69821 0.00031 -0.00040 -0.00041 -0.00081 -2.69903 D22 0.63349 0.00004 0.00007 -0.00055 -0.00047 0.63302 D23 -2.90250 -0.00014 -0.00014 0.00211 0.00197 -2.90052 D24 0.66677 -0.00013 -0.00002 0.00185 0.00182 0.66859 D25 0.04415 0.00014 -0.00065 0.00227 0.00161 0.04576 D26 -2.66977 0.00014 -0.00054 0.00200 0.00147 -2.66831 D27 2.29922 0.00000 0.00018 -0.00200 -0.00182 2.29740 D28 -1.91297 0.00001 0.00020 -0.00200 -0.00180 -1.91478 D29 0.20703 0.00001 0.00022 -0.00187 -0.00164 0.20539 D30 -1.25574 -0.00001 0.00009 -0.00155 -0.00146 -1.25719 D31 0.81526 -0.00000 0.00011 -0.00155 -0.00144 0.81382 D32 2.93527 -0.00000 0.00013 -0.00142 -0.00128 2.93398 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010526 0.001800 NO RMS Displacement 0.003696 0.001200 NO Predicted change in Energy=-6.531501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381924 0.103746 0.222542 2 6 0 -0.052848 0.360766 1.521088 3 6 0 1.258273 0.665429 2.014366 4 6 0 2.393795 0.014954 1.593089 5 6 0 2.383447 -1.034163 0.616155 6 6 0 1.645329 -1.053863 -0.530714 7 6 0 1.453149 -2.303856 -1.349970 8 1 0 0.394306 -2.453956 -1.602192 9 1 0 1.994805 -2.251203 -2.304732 10 1 0 1.790797 -3.195322 -0.810291 11 1 0 1.521872 -0.135139 -1.076240 12 1 0 2.884813 -1.957519 0.920087 13 1 0 3.285088 0.123265 2.210754 14 1 0 1.330906 1.242885 2.935738 15 1 0 -0.802490 0.155533 2.290668 16 6 0 -1.704495 -0.499783 -0.173974 17 1 0 -1.564949 -1.338509 -0.869945 18 1 0 -2.249601 -0.882976 0.695502 19 1 0 -2.344960 0.228549 -0.690790 20 1 0 0.103191 0.671261 -0.551585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364028 0.000000 3 C 2.493264 1.433590 0.000000 4 C 3.096918 2.472010 1.374774 0.000000 5 C 3.016131 2.949622 2.471766 1.433581 0.000000 6 C 2.453000 3.015771 3.095676 2.492611 1.364007 7 C 3.411280 4.196571 4.491479 3.863067 2.518575 8 H 3.236360 4.228178 4.853503 4.505917 3.300539 9 H 4.193059 5.064797 5.263443 4.526331 3.188073 10 H 4.083051 4.634665 4.813280 4.055332 2.656425 11 H 2.316968 3.077625 3.203472 2.812133 2.101132 12 H 3.925169 3.790185 3.274589 2.141186 1.093768 13 H 4.171372 3.416703 2.107247 1.089791 2.166873 14 H 3.404829 2.166597 1.089797 2.107191 3.416615 15 H 2.111090 1.093772 2.140812 3.274540 3.790721 16 C 1.506873 2.518277 3.863230 4.492599 4.197754 17 H 2.161753 3.300156 4.506174 4.854900 4.229770 18 H 2.164608 2.655976 4.054891 4.813841 4.636194 19 H 2.168700 3.188050 4.526811 5.264743 5.065608 20 H 1.075492 2.101601 2.813956 3.205812 3.077606 6 7 8 9 10 6 C 0.000000 7 C 1.506849 0.000000 8 H 2.161801 1.098769 0.000000 9 H 2.168617 1.098970 1.759622 0.000000 10 H 2.164525 1.095432 1.768309 1.779420 0.000000 11 H 1.075590 2.187003 2.631529 2.492105 3.083467 12 H 2.111336 2.706062 3.579241 3.358247 2.392329 13 H 3.404421 4.682485 5.434818 5.262371 4.729972 14 H 4.170156 5.564315 5.927619 6.333399 5.825969 15 H 3.926150 4.938699 4.836953 5.893636 5.250649 16 C 3.414028 3.822088 3.203680 4.614372 4.459584 17 H 3.240677 3.204877 2.370462 3.945057 3.835667 18 H 4.086966 4.462422 3.838961 5.374797 4.892768 19 H 4.194355 4.612290 3.940820 5.252384 5.370443 20 H 2.314018 3.363201 3.309910 3.897759 4.226749 11 12 13 14 15 11 H 0.000000 12 H 3.027210 0.000000 13 H 3.738988 2.481069 0.000000 14 H 4.246338 4.089017 2.366004 0.000000 15 H 4.101611 4.465387 4.088486 2.479884 0.000000 16 C 3.369940 4.937987 5.565164 4.681972 2.705091 17 H 3.319507 4.836091 5.928773 5.434409 3.578126 18 H 4.233479 5.250456 5.825915 4.728422 2.391064 19 H 3.902977 5.892737 6.334625 5.262374 3.357624 20 H 1.714118 4.100454 4.249151 3.741051 3.027315 16 17 18 19 20 16 C 0.000000 17 H 1.098777 0.000000 18 H 1.095430 1.768300 0.000000 19 H 1.098982 1.759598 1.779434 0.000000 20 H 2.186701 2.631201 3.083263 2.491749 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): 2.1150762 2.0748917 1.1076665 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 349.9961773987 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-13362/557159/Gau-28195.chk" B after Tr= -0.000170 0.000202 -0.000027 Rot= 1.000000 0.000018 0.000021 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) = -311.989743696 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.023125122 0.013233540 0.008587174 2 6 -0.000018791 -0.000008020 -0.000017466 3 6 0.000014911 0.000002351 0.000007686 4 6 0.000007770 -0.000002616 -0.000017286 5 6 0.000014504 -0.000013714 0.000000462 6 6 0.023093292 -0.013213100 -0.008586751 7 6 0.000026425 0.000010531 -0.000005494 8 1 0.000001316 0.000002763 0.000000825 9 1 -0.000000161 -0.000007856 -0.000004681 10 1 0.000001087 0.000000483 0.000001931 11 1 -0.000014970 0.000002090 0.000011237 12 1 -0.000004895 0.000001224 0.000008482 13 1 0.000002590 -0.000007803 0.000004935 14 1 0.000000236 0.000004164 -0.000001825 15 1 0.000000760 0.000005040 -0.000002554 16 6 0.000004242 -0.000007008 -0.000002332 17 1 -0.000001347 -0.000003548 0.000001044 18 1 -0.000001324 -0.000002248 0.000002750 19 1 0.000002489 -0.000003911 0.000000559 20 1 -0.000003012 0.000007638 0.000011304 ------------------------------------------------------------------- Cartesian Forces: Max 0.023125122 RMS 0.005107608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027201250 RMS 0.003046792 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= -3.75D-08 DEPred=-6.53D-08 R= 5.74D-01 Trust test= 5.74D-01 RLast= 8.99D-03 DXMaxT set to 1.60D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00106 0.00119 0.00419 0.00952 0.01938 Eigenvalues --- 0.02156 0.02248 0.02443 0.02892 0.03194 Eigenvalues --- 0.03733 0.06686 0.06800 0.06824 0.07026 Eigenvalues --- 0.10069 0.10598 0.11862 0.13382 0.14058 Eigenvalues --- 0.14456 0.15244 0.15735 0.15824 0.16057 Eigenvalues --- 0.16398 0.16445 0.16612 0.18490 0.21218 Eigenvalues --- 0.21817 0.21943 0.24467 0.27654 0.29132 Eigenvalues --- 0.29890 0.33960 0.34039 0.34089 0.34196 Eigenvalues --- 0.34276 0.34508 0.34701 0.34894 0.35085 Eigenvalues --- 0.35211 0.35250 0.36056 0.38996 0.44084 Eigenvalues --- 0.52276 0.56913 0.634001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.31270604D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53264 0.48753 -0.02018 Iteration 1 RMS(Cart)= 0.00171123 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 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 2.57764 -0.00015 0.00006 -0.00006 -0.00000 2.57764 R2 4.63550 0.02720 -0.00000 0.00000 -0.00000 4.63550 R3 2.84758 0.00000 0.00002 0.00001 0.00003 2.84761 R4 2.03239 -0.00001 -0.00001 -0.00003 -0.00004 2.03234 R5 2.70909 0.00045 0.00002 0.00006 0.00008 2.70917 R6 2.06693 -0.00000 0.00002 -0.00001 0.00001 2.06694 R7 2.59795 0.00079 0.00011 -0.00011 -0.00001 2.59794 R8 2.05942 0.00000 0.00000 -0.00000 0.00000 2.05942 R9 2.70907 0.00042 -0.00005 0.00001 -0.00004 2.70903 R10 2.05941 0.00000 -0.00000 0.00001 0.00000 2.05941 R11 2.57760 -0.00014 0.00003 -0.00004 -0.00001 2.57759 R12 2.06692 -0.00000 -0.00001 -0.00002 -0.00002 2.06690 R13 2.84753 -0.00001 -0.00003 0.00000 -0.00003 2.84750 R14 2.03257 -0.00000 0.00008 -0.00005 0.00003 2.03260 R15 2.07637 -0.00000 -0.00001 0.00001 -0.00001 2.07637 R16 2.07675 0.00000 0.00000 0.00000 0.00000 2.07676 R17 2.07007 0.00000 -0.00000 0.00000 -0.00000 2.07007 R18 2.07639 0.00000 0.00001 0.00001 0.00002 2.07640 R19 2.07006 0.00000 0.00000 0.00000 0.00001 2.07007 R20 2.07677 -0.00000 0.00000 -0.00001 -0.00001 2.07677 A1 2.13853 0.00000 -0.00017 0.00000 -0.00016 2.13837 A2 2.06802 -0.00001 0.00036 -0.00003 0.00033 2.06834 A3 2.00186 0.00001 -0.00017 0.00009 -0.00008 2.00178 A4 2.19970 0.00110 0.00045 0.00000 0.00045 2.20015 A5 2.05909 -0.00050 -0.00025 0.00004 -0.00021 2.05888 A6 2.00932 -0.00055 -0.00025 -0.00003 -0.00028 2.00903 A7 2.15246 0.00231 0.00012 -0.00002 0.00010 2.15256 A8 2.05383 -0.00110 -0.00017 0.00000 -0.00016 2.05367 A9 2.04287 -0.00117 -0.00003 0.00001 -0.00002 2.04285 A10 2.15211 0.00232 -0.00014 0.00005 -0.00009 2.15202 A11 2.04297 -0.00117 0.00003 0.00000 0.00003 2.04300 A12 2.05429 -0.00112 0.00019 -0.00006 0.00014 2.05442 A13 2.19871 0.00111 -0.00045 -0.00003 -0.00049 2.19822 A14 2.00990 -0.00055 0.00029 -0.00002 0.00026 2.01016 A15 2.05952 -0.00050 0.00019 0.00006 0.00026 2.05978 A16 2.13902 -0.00002 0.00024 -0.00012 0.00011 2.13913 A17 2.06715 0.00001 -0.00036 0.00003 -0.00033 2.06682 A18 2.00222 0.00001 0.00010 0.00004 0.00013 2.00236 A19 1.94017 -0.00000 0.00006 -0.00000 0.00006 1.94022 A20 1.94953 0.00001 -0.00008 0.00007 -0.00001 1.94952 A21 1.94756 -0.00000 -0.00002 -0.00002 -0.00004 1.94752 A22 1.85676 -0.00000 0.00000 -0.00000 0.00000 1.85676 A23 1.87439 0.00000 0.00005 -0.00002 0.00003 1.87442 A24 1.89134 -0.00000 -0.00001 -0.00002 -0.00003 1.89131 A25 1.94006 0.00000 -0.00006 -0.00002 -0.00008 1.93998 A26 1.94765 -0.00000 0.00005 -0.00002 0.00002 1.94768 A27 1.94960 0.00000 0.00001 0.00007 0.00008 1.94968 A28 1.87437 -0.00000 -0.00002 -0.00003 -0.00005 1.87432 A29 1.85670 -0.00000 -0.00001 0.00000 -0.00001 1.85669 A30 1.89135 0.00000 0.00003 -0.00000 0.00003 1.89138 D1 2.90026 0.00012 -0.00086 -0.00013 -0.00099 2.89927 D2 -0.04581 -0.00015 -0.00052 -0.00018 -0.00070 -0.04651 D3 -0.66890 0.00012 -0.00083 0.00006 -0.00077 -0.66967 D4 2.66821 -0.00014 -0.00049 0.00001 -0.00048 2.66774 D5 -2.29698 0.00000 0.00111 0.00005 0.00116 -2.29581 D6 -0.20500 0.00000 0.00108 -0.00002 0.00106 -0.20394 D7 1.91529 0.00000 0.00116 0.00001 0.00117 1.91647 D8 1.25739 0.00000 0.00096 -0.00010 0.00086 1.25824 D9 -2.93383 -0.00000 0.00093 -0.00017 0.00076 -2.93307 D10 -0.81353 -0.00000 0.00101 -0.00014 0.00087 -0.81266 D11 -0.72711 -0.00041 0.00004 -0.00006 -0.00002 -0.72713 D12 2.70035 -0.00032 0.00039 -0.00005 0.00033 2.70068 D13 2.22383 -0.00015 -0.00030 -0.00001 -0.00031 2.22352 D14 -0.63190 -0.00006 0.00005 -0.00000 0.00005 -0.63185 D15 0.00104 -0.00001 0.00111 -0.00001 0.00109 0.00213 D16 -2.85723 0.00008 0.00074 0.00001 0.00076 -2.85648 D17 2.85843 -0.00010 0.00074 -0.00002 0.00072 2.85915 D18 0.00016 -0.00001 0.00038 0.00000 0.00038 0.00054 D19 0.72760 0.00039 0.00008 -0.00008 0.00000 0.72760 D20 -2.22354 0.00013 -0.00012 -0.00014 -0.00027 -2.22381 D21 -2.69903 0.00030 0.00042 -0.00010 0.00032 -2.69870 D22 0.63302 0.00003 0.00021 -0.00016 0.00005 0.63308 D23 -2.90052 -0.00016 -0.00091 -0.00013 -0.00104 -2.90156 D24 0.66859 -0.00015 -0.00085 -0.00001 -0.00086 0.66773 D25 0.04576 0.00011 -0.00069 -0.00007 -0.00077 0.04500 D26 -2.66831 0.00012 -0.00063 0.00005 -0.00058 -2.66889 D27 2.29740 0.00000 0.00083 0.00008 0.00092 2.29831 D28 -1.91478 0.00000 0.00082 0.00012 0.00095 -1.91383 D29 0.20539 0.00000 0.00075 0.00012 0.00087 0.20626 D30 -1.25719 -0.00000 0.00067 -0.00004 0.00063 -1.25656 D31 0.81382 -0.00000 0.00066 0.00000 0.00066 0.81448 D32 2.93398 -0.00000 0.00059 0.00000 0.00059 2.93457 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004875 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-3.121997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382098 0.103401 0.222201 2 6 0 -0.052600 0.361657 1.520394 3 6 0 1.258647 0.665901 2.013715 4 6 0 2.393875 0.014200 1.593552 5 6 0 2.383182 -1.035080 0.616831 6 6 0 1.645710 -1.053622 -0.530464 7 6 0 1.453355 -2.302832 -1.350844 8 1 0 0.394710 -2.451752 -1.604578 9 1 0 1.996335 -2.250047 -2.304849 10 1 0 1.789466 -3.194983 -0.811338 11 1 0 1.523298 -0.134302 -1.075248 12 1 0 2.883474 -1.958931 0.920986 13 1 0 3.284852 0.121985 2.211767 14 1 0 1.331277 1.244030 2.934667 15 1 0 -0.802325 0.157573 2.290203 16 6 0 -1.704802 -0.500699 -0.173064 17 1 0 -1.565339 -1.340833 -0.867365 18 1 0 -2.249918 -0.882160 0.697171 19 1 0 -2.345214 0.226644 -0.691328 20 1 0 0.102618 0.669949 -0.552852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364027 0.000000 3 C 2.493587 1.433632 0.000000 4 C 3.097513 2.472109 1.374771 0.000000 5 C 3.016396 2.949634 2.471680 1.433557 0.000000 6 C 2.453000 3.015508 3.095065 2.492276 1.364000 7 C 3.410764 4.196595 4.491274 3.862988 2.518634 8 H 3.235638 4.228570 4.853678 4.506175 3.300854 9 H 4.193046 5.064742 5.262787 4.525746 3.187790 10 H 4.082062 4.634638 4.813432 4.055572 2.656567 11 H 2.317414 3.076814 3.201883 2.811129 2.100936 12 H 3.924980 3.790112 3.274730 2.141330 1.093756 13 H 4.171958 3.416727 2.107267 1.089792 2.166940 14 H 3.405020 2.166534 1.089798 2.107175 3.416608 15 H 2.110962 1.093775 2.140666 3.274382 3.790786 16 C 1.506890 2.518180 3.863288 4.492795 4.197751 17 H 2.161718 3.299734 4.505830 4.854647 4.229319 18 H 2.164644 2.655745 4.054604 4.813707 4.636320 19 H 2.168766 3.188419 4.527474 5.265432 5.065665 20 H 1.075469 2.101781 2.814904 3.207322 3.078353 6 7 8 9 10 6 C 0.000000 7 C 1.506834 0.000000 8 H 2.161825 1.098766 0.000000 9 H 2.168597 1.098971 1.759621 0.000000 10 H 2.164482 1.095432 1.768323 1.779402 0.000000 11 H 1.075604 2.187091 2.631440 2.492400 3.083547 12 H 2.111480 2.706422 3.579845 3.358240 2.392828 13 H 3.404214 4.682554 5.435212 5.261809 4.730499 14 H 4.169557 5.564237 5.927959 6.332724 5.826434 15 H 3.926325 4.939525 4.838469 5.894373 5.251341 16 C 3.414584 3.822146 3.203715 4.615532 4.458304 17 H 3.241423 3.204950 2.370530 3.946967 3.833501 18 H 4.088081 4.463957 3.841318 5.377165 4.892993 19 H 4.194333 4.611110 3.938910 5.252284 5.368195 20 H 2.313511 3.361355 3.307032 3.896413 4.224923 11 12 13 14 15 11 H 0.000000 12 H 3.027259 0.000000 13 H 3.738077 2.481417 0.000000 14 H 4.244536 4.089399 2.366014 0.000000 15 H 4.101216 4.465362 4.088085 2.479513 0.000000 16 C 3.371767 4.937171 5.565232 4.681864 2.704713 17 H 3.322440 4.834478 5.928342 5.433907 3.577380 18 H 4.235318 5.249880 5.825460 4.727794 2.390464 19 H 3.904236 5.891983 6.335341 5.263031 3.357797 20 H 1.714074 4.100776 4.250881 3.741919 3.027278 16 17 18 19 20 16 C 0.000000 17 H 1.098785 0.000000 18 H 1.095433 1.768278 0.000000 19 H 1.098978 1.759596 1.779454 0.000000 20 H 2.186647 2.631396 3.083185 2.491501 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): 2.1151045 2.0748554 1.1076656 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 349.9961769772 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-13362/557159/Gau-28195.chk" B after Tr= 0.000064 -0.000052 -0.000004 Rot= 1.000000 -0.000008 -0.000007 -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) = -311.989743733 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 -0.023144512 0.013215478 0.008574828 2 6 -0.000005380 -0.000006227 -0.000004937 3 6 0.000003439 0.000008841 0.000007525 4 6 0.000000787 -0.000006626 -0.000009337 5 6 0.000006447 -0.000001845 -0.000006959 6 6 0.023119552 -0.013206160 -0.008572890 7 6 0.000008561 0.000005795 0.000001173 8 1 0.000001744 0.000000915 0.000000093 9 1 0.000000091 -0.000003957 -0.000003344 10 1 0.000000850 0.000000478 0.000000753 11 1 -0.000001576 0.000000361 0.000004152 12 1 -0.000000073 0.000000205 0.000001586 13 1 0.000002819 -0.000003506 0.000000950 14 1 0.000001173 0.000001337 0.000000160 15 1 0.000001099 -0.000000010 0.000000978 16 6 0.000001115 -0.000000202 -0.000004702 17 1 -0.000001031 -0.000001529 0.000001090 18 1 -0.000000059 -0.000000954 0.000002287 19 1 0.000001446 -0.000002151 0.000001352 20 1 0.000003507 -0.000000242 0.000005242 ------------------------------------------------------------------- Cartesian Forces: Max 0.023144512 RMS 0.005109234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027204471 RMS 0.003047142 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= -3.73D-08 DEPred=-3.12D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.31D-03 DXMaxT set to 1.60D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.00109 0.00119 0.00438 0.00957 0.01930 Eigenvalues --- 0.02163 0.02268 0.02460 0.02917 0.03204 Eigenvalues --- 0.03511 0.06688 0.06785 0.06809 0.06974 Eigenvalues --- 0.08744 0.10290 0.11888 0.12489 0.14045 Eigenvalues --- 0.14071 0.15215 0.15735 0.15773 0.16055 Eigenvalues --- 0.16293 0.16399 0.16486 0.17489 0.20652 Eigenvalues --- 0.21465 0.21926 0.24281 0.27609 0.28884 Eigenvalues --- 0.29888 0.33941 0.33985 0.34086 0.34149 Eigenvalues --- 0.34259 0.34508 0.34533 0.34895 0.35080 Eigenvalues --- 0.35162 0.35259 0.36078 0.39851 0.43762 Eigenvalues --- 0.52272 0.56997 0.620281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.70637824D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.74258 0.25742 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077615 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57764 -0.00014 0.00000 -0.00002 -0.00002 2.57762 R2 4.63550 0.02720 0.00000 0.00000 0.00000 4.63550 R3 2.84761 0.00000 -0.00001 -0.00001 -0.00002 2.84759 R4 2.03234 -0.00000 0.00001 -0.00000 0.00001 2.03235 R5 2.70917 0.00044 -0.00002 0.00004 0.00002 2.70919 R6 2.06694 0.00000 -0.00000 -0.00001 -0.00001 2.06693 R7 2.59794 0.00079 0.00000 0.00001 0.00001 2.59795 R8 2.05942 0.00000 -0.00000 0.00000 0.00000 2.05942 R9 2.70903 0.00042 0.00001 0.00001 0.00002 2.70905 R10 2.05941 0.00000 -0.00000 0.00001 0.00001 2.05942 R11 2.57759 -0.00015 0.00000 -0.00001 -0.00000 2.57758 R12 2.06690 0.00000 0.00001 -0.00001 -0.00000 2.06690 R13 2.84750 -0.00000 0.00001 -0.00000 0.00001 2.84751 R14 2.03260 -0.00000 -0.00001 -0.00004 -0.00004 2.03255 R15 2.07637 -0.00000 0.00000 0.00001 0.00001 2.07638 R16 2.07676 0.00000 -0.00000 0.00001 0.00001 2.07676 R17 2.07007 0.00000 0.00000 0.00000 0.00000 2.07007 R18 2.07640 0.00000 -0.00000 0.00000 0.00000 2.07640 R19 2.07007 0.00000 -0.00000 0.00001 0.00001 2.07008 R20 2.07677 -0.00000 0.00000 -0.00001 -0.00001 2.07676 A1 2.13837 0.00000 0.00004 0.00003 0.00007 2.13844 A2 2.06834 -0.00001 -0.00008 -0.00012 -0.00020 2.06814 A3 2.00178 0.00001 0.00002 0.00013 0.00015 2.00193 A4 2.20015 0.00111 -0.00012 -0.00012 -0.00023 2.19991 A5 2.05888 -0.00050 0.00005 0.00007 0.00013 2.05901 A6 2.00903 -0.00055 0.00007 0.00004 0.00011 2.00915 A7 2.15256 0.00231 -0.00002 -0.00005 -0.00008 2.15248 A8 2.05367 -0.00110 0.00004 0.00005 0.00009 2.05376 A9 2.04285 -0.00118 0.00001 0.00002 0.00003 2.04288 A10 2.15202 0.00232 0.00002 0.00006 0.00008 2.15210 A11 2.04300 -0.00117 -0.00001 0.00000 -0.00000 2.04300 A12 2.05442 -0.00112 -0.00003 -0.00009 -0.00012 2.05430 A13 2.19822 0.00111 0.00012 0.00009 0.00021 2.19844 A14 2.01016 -0.00055 -0.00007 -0.00008 -0.00014 2.01002 A15 2.05978 -0.00050 -0.00007 -0.00001 -0.00008 2.05970 A16 2.13913 -0.00001 -0.00003 -0.00011 -0.00014 2.13899 A17 2.06682 0.00000 0.00008 0.00007 0.00015 2.06698 A18 2.00236 0.00000 -0.00003 -0.00001 -0.00005 2.00231 A19 1.94022 -0.00000 -0.00001 -0.00001 -0.00002 1.94020 A20 1.94952 0.00001 0.00000 0.00006 0.00006 1.94958 A21 1.94752 -0.00000 0.00001 -0.00001 -0.00000 1.94752 A22 1.85676 -0.00000 -0.00000 -0.00002 -0.00002 1.85674 A23 1.87442 0.00000 -0.00001 -0.00001 -0.00002 1.87439 A24 1.89131 -0.00000 0.00001 -0.00001 -0.00000 1.89131 A25 1.93998 0.00000 0.00002 0.00001 0.00003 1.94002 A26 1.94768 -0.00000 -0.00001 -0.00004 -0.00005 1.94763 A27 1.94968 0.00000 -0.00002 0.00005 0.00003 1.94971 A28 1.87432 -0.00000 0.00001 -0.00002 -0.00001 1.87431 A29 1.85669 -0.00000 0.00000 0.00000 0.00000 1.85670 A30 1.89138 0.00000 -0.00001 -0.00000 -0.00001 1.89138 D1 2.89927 0.00013 0.00026 -0.00005 0.00020 2.89947 D2 -0.04651 -0.00014 0.00018 -0.00006 0.00012 -0.04639 D3 -0.66967 0.00014 0.00020 0.00010 0.00030 -0.66937 D4 2.66774 -0.00014 0.00012 0.00009 0.00022 2.66795 D5 -2.29581 0.00000 -0.00030 0.00025 -0.00005 -2.29586 D6 -0.20394 0.00000 -0.00027 0.00020 -0.00007 -0.20401 D7 1.91647 0.00000 -0.00030 0.00021 -0.00010 1.91637 D8 1.25824 0.00000 -0.00022 0.00016 -0.00006 1.25818 D9 -2.93307 -0.00000 -0.00020 0.00011 -0.00009 -2.93315 D10 -0.81266 -0.00000 -0.00022 0.00011 -0.00011 -0.81277 D11 -0.72713 -0.00041 0.00001 -0.00005 -0.00004 -0.72717 D12 2.70068 -0.00032 -0.00009 -0.00014 -0.00022 2.70046 D13 2.22352 -0.00015 0.00008 -0.00004 0.00004 2.22356 D14 -0.63185 -0.00005 -0.00001 -0.00013 -0.00014 -0.63199 D15 0.00213 -0.00001 -0.00028 -0.00025 -0.00053 0.00160 D16 -2.85648 0.00008 -0.00020 -0.00014 -0.00034 -2.85681 D17 2.85915 -0.00009 -0.00018 -0.00016 -0.00034 2.85880 D18 0.00054 -0.00000 -0.00010 -0.00005 -0.00015 0.00039 D19 0.72760 0.00040 -0.00000 -0.00005 -0.00005 0.72755 D20 -2.22381 0.00014 0.00007 -0.00006 0.00000 -2.22380 D21 -2.69870 0.00030 -0.00008 -0.00014 -0.00023 -2.69893 D22 0.63308 0.00004 -0.00001 -0.00016 -0.00017 0.63290 D23 -2.90156 -0.00014 0.00027 -0.00012 0.00015 -2.90142 D24 0.66773 -0.00014 0.00022 0.00002 0.00024 0.66797 D25 0.04500 0.00013 0.00020 -0.00011 0.00009 0.04508 D26 -2.66889 0.00013 0.00015 0.00003 0.00018 -2.66871 D27 2.29831 0.00000 -0.00024 -0.00004 -0.00028 2.29803 D28 -1.91383 0.00000 -0.00024 -0.00004 -0.00028 -1.91411 D29 0.20626 0.00000 -0.00022 -0.00002 -0.00024 0.20602 D30 -1.25656 -0.00000 -0.00016 -0.00016 -0.00032 -1.25688 D31 0.81448 -0.00000 -0.00017 -0.00015 -0.00032 0.81416 D32 2.93457 -0.00000 -0.00015 -0.00013 -0.00028 2.93429 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002394 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-8.237696D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382068 0.103797 0.222382 2 6 0 -0.052750 0.361383 1.520744 3 6 0 1.258495 0.665722 2.014038 4 6 0 2.393781 0.014473 1.593308 5 6 0 2.383155 -1.034747 0.616506 6 6 0 1.645313 -1.053805 -0.530541 7 6 0 1.453361 -2.303346 -1.350517 8 1 0 0.394671 -2.453019 -1.603642 9 1 0 1.995777 -2.250493 -2.304842 10 1 0 1.790321 -3.195146 -0.810958 11 1 0 1.522294 -0.134746 -1.075582 12 1 0 2.883993 -1.958342 0.920536 13 1 0 3.284947 0.122386 2.211239 14 1 0 1.331202 1.243540 2.935179 15 1 0 -0.802404 0.156728 2.290463 16 6 0 -1.704616 -0.500238 -0.173465 17 1 0 -1.564961 -1.339930 -0.868263 18 1 0 -2.249774 -0.882319 0.696478 19 1 0 -2.345084 0.227324 -0.691342 20 1 0 0.102850 0.670875 -0.552164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364018 0.000000 3 C 2.493439 1.433641 0.000000 4 C 3.097217 2.472070 1.374778 0.000000 5 C 3.016302 2.949655 2.471750 1.433568 0.000000 6 C 2.453000 3.015617 3.095365 2.492420 1.363998 7 C 3.411326 4.196819 4.491499 3.863001 2.518539 8 H 3.236510 4.228810 4.853900 4.506157 3.300700 9 H 4.193291 5.064925 5.263138 4.525931 3.187848 10 H 4.082902 4.634937 4.813495 4.055405 2.656394 11 H 2.316939 3.076982 3.202513 2.811535 2.101011 12 H 3.925174 3.790229 3.274706 2.141244 1.093755 13 H 4.171677 3.416742 2.107275 1.089798 2.166877 14 H 3.404934 2.166600 1.089799 2.107202 3.416642 15 H 2.111029 1.093770 2.140746 3.274425 3.790717 16 C 1.506880 2.518213 3.863245 4.492580 4.197574 17 H 2.161732 3.299787 4.505796 4.854418 4.229101 18 H 2.164605 2.655771 4.054669 4.813641 4.636126 19 H 2.168775 3.188431 4.527368 5.265147 5.065525 20 H 1.075473 2.101652 2.814415 3.206599 3.078105 6 7 8 9 10 6 C 0.000000 7 C 1.506837 0.000000 8 H 2.161817 1.098772 0.000000 9 H 2.168647 1.098974 1.759613 0.000000 10 H 2.164486 1.095434 1.768316 1.779403 0.000000 11 H 1.075580 2.187045 2.631496 2.492318 3.083490 12 H 2.111431 2.706182 3.579513 3.358176 2.392463 13 H 3.404288 4.682412 5.435046 5.261891 4.730074 14 H 4.169853 5.564397 5.928114 6.333068 5.826342 15 H 3.926165 4.939350 4.838163 5.894180 5.251294 16 C 3.414083 3.822234 3.204024 4.615092 4.459093 17 H 3.240645 3.204841 2.370634 3.946105 3.834453 18 H 4.087381 4.463487 3.840669 5.376293 4.893250 19 H 4.194094 4.611615 3.939897 5.252241 5.369282 20 H 2.313911 3.362623 3.309000 3.897364 4.226186 11 12 13 14 15 11 H 0.000000 12 H 3.027245 0.000000 13 H 3.738483 2.481149 0.000000 14 H 4.245279 4.089253 2.366050 0.000000 15 H 4.101151 4.465394 4.088263 2.479737 0.000000 16 C 3.370512 4.937433 5.565088 4.681947 2.704909 17 H 3.320631 4.834814 5.928178 5.433990 3.577572 18 H 4.234094 5.250104 5.825552 4.728049 2.390666 19 H 3.903249 5.892244 6.335080 5.263025 3.357976 20 H 1.714005 4.100778 4.250056 3.741438 3.027269 16 17 18 19 20 16 C 0.000000 17 H 1.098785 0.000000 18 H 1.095437 1.768273 0.000000 19 H 1.098973 1.759596 1.779448 0.000000 20 H 2.186744 2.631510 3.083237 2.491684 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): 2.1151305 2.0748091 1.1076582 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 349.9958008750 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-13362/557159/Gau-28195.chk" B after Tr= -0.000060 0.000082 -0.000003 Rot= 1.000000 0.000005 0.000005 0.000013 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) = -311.989743744 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 -0.023136948 0.013210944 0.008586963 2 6 0.000007356 -0.000000855 0.000004256 3 6 -0.000000813 0.000001442 -0.000001184 4 6 -0.000000596 -0.000003660 -0.000001009 5 6 0.000003988 0.000006676 0.000001498 6 6 0.023131524 -0.013217363 -0.008587399 7 6 -0.000001818 -0.000000550 -0.000000893 8 1 0.000001633 0.000000676 0.000000220 9 1 0.000000640 0.000000466 -0.000000084 10 1 -0.000000015 0.000000389 0.000000236 11 1 -0.000003477 0.000002018 -0.000000104 12 1 -0.000000321 -0.000002018 0.000000814 13 1 -0.000001182 -0.000001456 0.000001133 14 1 0.000001329 0.000001292 -0.000001362 15 1 -0.000001221 -0.000000270 0.000000453 16 6 -0.000001019 -0.000003362 -0.000003800 17 1 -0.000000138 0.000000749 0.000001159 18 1 0.000000539 0.000000508 0.000000245 19 1 0.000001494 0.000000793 0.000000520 20 1 -0.000000956 0.000003580 -0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.023136948 RMS 0.005110599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027207002 RMS 0.003047423 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= -1.12D-08 DEPred=-8.24D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.37D-03 DXMaxT set to 1.60D+00 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00102 0.00121 0.00393 0.00957 0.01867 Eigenvalues --- 0.02177 0.02304 0.02447 0.02934 0.03180 Eigenvalues --- 0.03653 0.06329 0.06785 0.06812 0.06847 Eigenvalues --- 0.07217 0.10312 0.11879 0.12281 0.14078 Eigenvalues --- 0.14403 0.15191 0.15735 0.15812 0.16059 Eigenvalues --- 0.16259 0.16420 0.16501 0.17169 0.20586 Eigenvalues --- 0.21628 0.22275 0.25514 0.27574 0.28948 Eigenvalues --- 0.29894 0.33967 0.33989 0.34084 0.34131 Eigenvalues --- 0.34256 0.34471 0.34528 0.34947 0.35081 Eigenvalues --- 0.35173 0.35284 0.36084 0.41240 0.45244 Eigenvalues --- 0.52474 0.57772 0.615001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.63607942D-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: 1.23045 -0.28594 0.05549 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040953 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57762 -0.00014 -0.00000 0.00002 0.00001 2.57763 R2 4.63550 0.02721 0.00000 0.00000 0.00000 4.63550 R3 2.84759 0.00000 -0.00001 -0.00000 -0.00001 2.84758 R4 2.03235 0.00000 0.00000 0.00001 0.00002 2.03237 R5 2.70919 0.00043 -0.00000 -0.00000 -0.00001 2.70918 R6 2.06693 0.00000 -0.00000 0.00000 0.00000 2.06693 R7 2.59795 0.00078 0.00000 -0.00001 -0.00001 2.59794 R8 2.05942 -0.00000 0.00000 -0.00000 -0.00000 2.05942 R9 2.70905 0.00043 0.00001 -0.00001 0.00000 2.70905 R10 2.05942 -0.00000 0.00000 -0.00000 0.00000 2.05942 R11 2.57758 -0.00014 0.00000 0.00001 0.00001 2.57759 R12 2.06690 0.00000 0.00000 0.00000 0.00001 2.06690 R13 2.84751 -0.00000 0.00000 -0.00000 0.00000 2.84751 R14 2.03255 0.00000 -0.00001 -0.00001 -0.00002 2.03254 R15 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 R16 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 R17 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 R18 2.07640 -0.00000 -0.00000 -0.00001 -0.00001 2.07640 R19 2.07008 -0.00000 0.00000 -0.00000 0.00000 2.07008 R20 2.07676 -0.00000 -0.00000 -0.00000 -0.00000 2.07676 A1 2.13844 0.00000 0.00003 0.00003 0.00005 2.13849 A2 2.06814 -0.00000 -0.00006 -0.00005 -0.00011 2.06803 A3 2.00193 -0.00000 0.00004 0.00002 0.00006 2.00199 A4 2.19991 0.00111 -0.00008 -0.00004 -0.00012 2.19979 A5 2.05901 -0.00051 0.00004 0.00002 0.00006 2.05907 A6 2.00915 -0.00055 0.00004 0.00003 0.00007 2.00922 A7 2.15248 0.00232 -0.00002 -0.00002 -0.00004 2.15244 A8 2.05376 -0.00111 0.00003 0.00002 0.00006 2.05382 A9 2.04288 -0.00118 0.00001 -0.00000 0.00001 2.04289 A10 2.15210 0.00232 0.00002 0.00003 0.00005 2.15215 A11 2.04300 -0.00118 -0.00000 -0.00001 -0.00002 2.04298 A12 2.05430 -0.00111 -0.00004 -0.00003 -0.00006 2.05424 A13 2.19844 0.00111 0.00008 0.00005 0.00012 2.19856 A14 2.01002 -0.00055 -0.00005 -0.00003 -0.00008 2.00994 A15 2.05970 -0.00051 -0.00003 -0.00002 -0.00005 2.05965 A16 2.13899 0.00000 -0.00004 -0.00002 -0.00005 2.13894 A17 2.06698 0.00000 0.00005 0.00004 0.00009 2.06707 A18 2.00231 -0.00000 -0.00002 -0.00003 -0.00004 2.00227 A19 1.94020 0.00000 -0.00001 -0.00000 -0.00001 1.94019 A20 1.94958 -0.00000 0.00002 -0.00001 0.00000 1.94958 A21 1.94752 -0.00000 0.00000 0.00001 0.00001 1.94753 A22 1.85674 0.00000 -0.00000 0.00000 -0.00000 1.85674 A23 1.87439 0.00000 -0.00001 0.00001 0.00000 1.87440 A24 1.89131 0.00000 0.00000 0.00000 0.00000 1.89131 A25 1.94002 0.00000 0.00001 0.00000 0.00002 1.94003 A26 1.94763 -0.00000 -0.00001 -0.00001 -0.00002 1.94761 A27 1.94971 -0.00000 0.00000 -0.00001 -0.00000 1.94970 A28 1.87431 0.00000 -0.00000 0.00000 0.00000 1.87431 A29 1.85670 0.00000 0.00000 0.00001 0.00001 1.85671 A30 1.89138 0.00000 -0.00000 0.00000 -0.00000 1.89137 D1 2.89947 0.00013 0.00010 -0.00000 0.00010 2.89958 D2 -0.04639 -0.00014 0.00007 -0.00004 0.00002 -0.04636 D3 -0.66937 0.00013 0.00011 -0.00000 0.00011 -0.66926 D4 2.66795 -0.00014 0.00008 -0.00004 0.00003 2.66798 D5 -2.29586 0.00000 -0.00008 -0.00007 -0.00015 -2.29601 D6 -0.20401 0.00000 -0.00008 -0.00008 -0.00015 -0.20416 D7 1.91637 -0.00000 -0.00009 -0.00009 -0.00017 1.91620 D8 1.25818 0.00000 -0.00006 -0.00006 -0.00012 1.25806 D9 -2.93315 0.00000 -0.00006 -0.00006 -0.00012 -2.93328 D10 -0.81277 -0.00000 -0.00007 -0.00007 -0.00014 -0.81291 D11 -0.72717 -0.00041 -0.00001 -0.00006 -0.00007 -0.72725 D12 2.70046 -0.00031 -0.00007 -0.00009 -0.00016 2.70030 D13 2.22356 -0.00015 0.00003 -0.00002 0.00000 2.22357 D14 -0.63199 -0.00005 -0.00003 -0.00004 -0.00008 -0.63207 D15 0.00160 -0.00000 -0.00018 -0.00003 -0.00021 0.00139 D16 -2.85681 0.00009 -0.00012 0.00001 -0.00011 -2.85693 D17 2.85880 -0.00009 -0.00012 0.00000 -0.00012 2.85868 D18 0.00039 -0.00000 -0.00006 0.00003 -0.00002 0.00037 D19 0.72755 0.00040 -0.00001 -0.00009 -0.00011 0.72745 D20 -2.22380 0.00014 0.00002 -0.00004 -0.00003 -2.22383 D21 -2.69893 0.00031 -0.00007 -0.00013 -0.00020 -2.69913 D22 0.63290 0.00005 -0.00004 -0.00007 -0.00012 0.63279 D23 -2.90142 -0.00014 0.00009 0.00001 0.00010 -2.90132 D24 0.66797 -0.00014 0.00010 0.00003 0.00013 0.66810 D25 0.04508 0.00013 0.00006 -0.00005 0.00001 0.04510 D26 -2.66871 0.00013 0.00007 -0.00003 0.00004 -2.66867 D27 2.29803 0.00000 -0.00012 0.00010 -0.00001 2.29802 D28 -1.91411 0.00000 -0.00012 0.00009 -0.00002 -1.91413 D29 0.20602 -0.00000 -0.00010 0.00009 -0.00001 0.20601 D30 -1.25688 0.00000 -0.00011 0.00010 -0.00001 -1.25689 D31 0.81416 0.00000 -0.00011 0.00009 -0.00002 0.81414 D32 2.93429 -0.00000 -0.00010 0.00008 -0.00001 2.93428 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.933585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.453 -DE/DX = 0.0272 ! ! R3 R(1,16) 1.5069 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0755 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4336 -DE/DX = 0.0004 ! ! R6 R(2,15) 1.0938 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3748 -DE/DX = 0.0008 ! ! R8 R(3,14) 1.0898 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4336 -DE/DX = 0.0004 ! ! R10 R(4,13) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,6) 1.364 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5068 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0756 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0988 -DE/DX = 0.0 ! ! R16 R(7,9) 1.099 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0988 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,16) 122.5235 -DE/DX = 0.0 ! ! A2 A(2,1,20) 118.4956 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.7024 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.0458 -DE/DX = 0.0011 ! ! A5 A(1,2,15) 117.9725 -DE/DX = -0.0005 ! ! A6 A(3,2,15) 115.1158 -DE/DX = -0.0006 ! ! A7 A(2,3,4) 123.328 -DE/DX = 0.0023 ! ! A8 A(2,3,14) 117.672 -DE/DX = -0.0011 ! ! A9 A(4,3,14) 117.0485 -DE/DX = -0.0012 ! ! A10 A(3,4,5) 123.3061 -DE/DX = 0.0023 ! ! A11 A(3,4,13) 117.0552 -DE/DX = -0.0012 ! ! A12 A(5,4,13) 117.7028 -DE/DX = -0.0011 ! ! A13 A(4,5,6) 125.9612 -DE/DX = 0.0011 ! ! A14 A(4,5,12) 115.1654 -DE/DX = -0.0006 ! ! A15 A(6,5,12) 118.0122 -DE/DX = -0.0005 ! ! A16 A(5,6,7) 122.5553 -DE/DX = 0.0 ! ! A17 A(5,6,11) 118.4292 -DE/DX = 0.0 ! ! A18 A(7,6,11) 114.7241 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.1653 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.7027 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.5848 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.3834 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.3949 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.364 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.1547 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.5911 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.71 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.3899 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.381 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3678 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 166.1276 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -2.6578 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -38.3522 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 152.8624 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -131.5432 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -11.689 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 109.8001 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 72.0885 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -168.0574 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -46.5682 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -41.664 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 154.7249 -DE/DX = -0.0003 ! ! D13 D(15,2,3,4) 127.4008 -DE/DX = -0.0001 ! ! D14 D(15,2,3,14) -36.2104 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.0916 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -163.6834 -DE/DX = 0.0001 ! ! D17 D(14,3,4,5) 163.7973 -DE/DX = -0.0001 ! ! D18 D(14,3,4,13) 0.0224 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 41.6857 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -127.4144 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -154.6372 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 36.2627 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -166.239 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 38.2719 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 2.5831 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -152.906 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) 131.6676 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -109.6704 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 11.8042 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -72.014 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 46.648 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 168.1225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02740905 RMS(Int)= 0.00174544 Iteration 2 RMS(Cart)= 0.00008678 RMS(Int)= 0.00174488 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00174488 Iteration 1 RMS(Cart)= 0.00076545 RMS(Int)= 0.00004880 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00004946 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404711 0.114569 0.226713 2 6 0 -0.062417 0.366109 1.522649 3 6 0 1.253782 0.661436 2.010519 4 6 0 2.390280 0.009744 1.589064 5 6 0 2.391352 -1.039842 0.611426 6 6 0 1.663749 -1.066969 -0.541694 7 6 0 1.487707 -2.319931 -1.360020 8 1 0 0.432326 -2.477718 -1.621883 9 1 0 2.037972 -2.265691 -2.309764 10 1 0 1.826252 -3.207949 -0.815239 11 1 0 1.538989 -0.150233 -1.090222 12 1 0 2.895659 -1.959937 0.920307 13 1 0 3.278812 0.118981 2.210545 14 1 0 1.330378 1.236631 2.932985 15 1 0 -0.808042 0.164064 2.296958 16 6 0 -1.734672 -0.479425 -0.159359 17 1 0 -1.606726 -1.317891 -0.857877 18 1 0 -2.274734 -0.860531 0.714184 19 1 0 -2.374765 0.253980 -0.669394 20 1 0 0.077312 0.680700 -0.550341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363777 0.000000 3 C 2.496322 1.434438 0.000000 4 C 3.111104 2.479341 1.376211 0.000000 5 C 3.049367 2.971196 2.479088 1.434367 0.000000 6 C 2.503000 3.048749 3.109541 2.495453 1.363755 7 C 3.467818 4.234085 4.505974 3.865116 2.518293 8 H 3.292095 4.268513 4.870669 4.509017 3.300445 9 H 4.250418 5.101509 5.277108 4.527978 3.187622 10 H 4.135455 4.669762 4.825430 4.056150 2.656200 11 H 2.362712 3.107765 3.217879 2.815824 2.100841 12 H 3.959431 3.810973 3.279622 2.140628 1.093758 13 H 4.183773 3.420246 2.105948 1.089798 2.165096 14 H 3.404918 2.164886 1.089799 2.105890 3.420181 15 H 2.109749 1.093770 2.140220 3.279359 3.811368 16 C 1.506876 2.518038 3.865332 4.506828 4.234649 17 H 2.161739 3.299644 4.508651 4.870954 4.268581 18 H 2.164586 2.655675 4.055525 4.825469 4.670660 19 H 2.168768 3.188194 4.529272 5.278820 5.101995 20 H 1.075483 2.101376 2.818236 3.221344 3.108818 6 7 8 9 10 6 C 0.000000 7 C 1.506838 0.000000 8 H 2.161810 1.098771 0.000000 9 H 2.168652 1.098976 1.759612 0.000000 10 H 2.164493 1.095433 1.768316 1.779404 0.000000 11 H 1.075571 2.187010 2.631454 2.492274 3.083466 12 H 2.110080 2.704037 3.577546 3.355960 2.390248 13 H 3.404369 4.680308 5.434412 5.259234 4.725861 14 H 4.182237 5.577077 5.945562 6.344554 5.835184 15 H 3.960194 4.981383 4.886188 5.935098 5.291101 16 C 3.469964 3.900356 3.290597 4.695512 4.533784 17 H 3.295290 3.291162 2.467111 4.036102 3.919116 18 H 4.139020 4.537414 3.924369 5.451437 4.966648 19 H 4.250977 4.692619 4.031026 5.339645 5.445619 20 H 2.360340 3.413002 3.354078 3.952338 4.272067 11 12 13 14 15 11 H 0.000000 12 H 3.026187 0.000000 13 H 3.740926 2.476574 0.000000 14 H 4.260647 4.088891 2.359546 0.000000 15 H 4.132835 4.485972 4.088016 2.475433 0.000000 16 C 3.419318 4.979715 5.577594 4.679954 2.703001 17 H 3.363470 4.883199 5.945443 5.433488 3.575901 18 H 4.278421 5.290004 5.834416 4.724193 2.388755 19 H 3.957014 5.933460 6.346276 5.260307 3.355883 20 H 1.765905 4.132656 4.264695 3.743367 3.026199 16 17 18 19 20 16 C 0.000000 17 H 1.098782 0.000000 18 H 1.095438 1.768272 0.000000 19 H 1.098972 1.759599 1.779446 0.000000 20 H 2.186789 2.631526 3.083267 2.491776 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): 2.1243731 2.0158288 1.0930605 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 348.7014570359 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-13362/557159/Gau-28195.chk" B after Tr= -0.001363 -0.000961 -0.002066 Rot= 1.000000 -0.000074 0.000047 0.000037 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) = -311.992152341 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.022117722 0.013500903 0.009636615 2 6 -0.000023480 -0.001586436 -0.001683399 3 6 0.002460625 -0.000814926 -0.000357022 4 6 -0.001711623 0.001581106 0.001198423 5 6 -0.002082500 -0.000409069 -0.000916812 6 6 0.023512884 -0.012567669 -0.007328769 7 6 -0.000101722 0.000095433 0.000119640 8 1 -0.000083282 0.000086277 0.000049486 9 1 -0.000003984 0.000010765 -0.000056658 10 1 0.000011761 0.000006908 -0.000010007 11 1 -0.002559956 0.001445074 0.000543637 12 1 -0.000179073 -0.000124816 0.000198049 13 1 0.000136905 0.000202504 -0.000088878 14 1 0.000063228 0.000243879 -0.000061397 15 1 0.000068794 -0.000268535 0.000105985 16 6 0.000170815 -0.000056870 0.000016019 17 1 0.000119070 -0.000029501 -0.000030095 18 1 -0.000002897 0.000017382 -0.000004189 19 1 -0.000019170 0.000019706 -0.000051757 20 1 0.002341327 -0.001352115 -0.001278873 ------------------------------------------------------------------- Cartesian Forces: Max 0.023512884 RMS 0.005117865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022464173 RMS 0.002600874 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 --- 0.00102 0.00121 0.00393 0.00956 0.01867 Eigenvalues --- 0.02177 0.02304 0.02446 0.02934 0.03179 Eigenvalues --- 0.03653 0.06329 0.06785 0.06812 0.06847 Eigenvalues --- 0.07217 0.10313 0.11881 0.12282 0.14079 Eigenvalues --- 0.14405 0.15192 0.15736 0.15813 0.16060 Eigenvalues --- 0.16259 0.16421 0.16501 0.17169 0.20585 Eigenvalues --- 0.21626 0.22275 0.25514 0.27574 0.28948 Eigenvalues --- 0.29894 0.33967 0.33989 0.34084 0.34131 Eigenvalues --- 0.34256 0.34471 0.34528 0.34947 0.35081 Eigenvalues --- 0.35173 0.35284 0.36084 0.41240 0.45246 Eigenvalues --- 0.52473 0.57769 0.614981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.39204369D-04 EMin= 1.02264121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02190737 RMS(Int)= 0.00025048 Iteration 2 RMS(Cart)= 0.00046390 RMS(Int)= 0.00008344 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008344 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57717 -0.00136 0.00000 -0.00947 -0.00946 2.56770 R2 4.72998 0.02246 0.00000 0.00000 0.00000 4.72998 R3 2.84758 -0.00020 0.00000 -0.00154 -0.00154 2.84604 R4 2.03237 0.00126 0.00000 0.00020 0.00020 2.03257 R5 2.71070 0.00096 0.00000 0.00973 0.00972 2.72041 R6 2.06693 0.00008 0.00000 0.00013 0.00013 2.06706 R7 2.60066 -0.00197 0.00000 -0.01131 -0.01134 2.58933 R8 2.05942 0.00008 0.00000 0.00023 0.00023 2.05965 R9 2.71056 0.00097 0.00000 0.00998 0.00996 2.72052 R10 2.05942 0.00008 0.00000 0.00020 0.00020 2.05962 R11 2.57712 -0.00135 0.00000 -0.00951 -0.00950 2.56762 R12 2.06690 0.00008 0.00000 0.00018 0.00018 2.06709 R13 2.84751 -0.00020 0.00000 -0.00145 -0.00145 2.84606 R14 2.03254 0.00125 0.00000 -0.00001 -0.00001 2.03252 R15 2.07638 0.00006 0.00000 0.00029 0.00029 2.07667 R16 2.07676 0.00005 0.00000 -0.00007 -0.00007 2.07669 R17 2.07007 -0.00001 0.00000 -0.00004 -0.00004 2.07003 R18 2.07640 0.00006 0.00000 0.00025 0.00025 2.07665 R19 2.07008 -0.00001 0.00000 -0.00004 -0.00004 2.07004 R20 2.07676 0.00005 0.00000 -0.00006 -0.00006 2.07669 A1 2.13849 0.00033 0.00000 0.00659 0.00631 2.14480 A2 2.06803 0.00002 0.00000 0.00597 0.00569 2.07371 A3 2.00199 0.00007 0.00000 0.00311 0.00282 2.00481 A4 2.20367 0.00082 0.00000 -0.00281 -0.00286 2.20082 A5 2.05730 -0.00044 0.00000 0.00250 0.00251 2.05981 A6 2.00729 -0.00029 0.00000 0.00160 0.00161 2.00891 A7 2.16048 0.00233 0.00000 -0.00710 -0.00722 2.15326 A8 2.04997 -0.00108 0.00000 0.00375 0.00375 2.05372 A9 2.03881 -0.00103 0.00000 0.00722 0.00722 2.04603 A10 2.16019 0.00232 0.00000 -0.00681 -0.00692 2.15327 A11 2.03890 -0.00103 0.00000 0.00709 0.00711 2.04601 A12 2.05040 -0.00108 0.00000 0.00332 0.00333 2.05373 A13 2.20243 0.00083 0.00000 -0.00117 -0.00122 2.20122 A14 2.00802 -0.00029 0.00000 0.00056 0.00057 2.00858 A15 2.05788 -0.00044 0.00000 0.00161 0.00162 2.05950 A16 2.13894 0.00032 0.00000 0.00642 0.00613 2.14507 A17 2.06707 0.00003 0.00000 0.00717 0.00688 2.07395 A18 2.00227 0.00007 0.00000 0.00258 0.00226 2.00453 A19 1.94019 -0.00018 0.00000 -0.00091 -0.00091 1.93928 A20 1.94958 0.00004 0.00000 -0.00037 -0.00037 1.94921 A21 1.94753 0.00004 0.00000 0.00053 0.00053 1.94806 A22 1.85674 0.00005 0.00000 0.00009 0.00009 1.85683 A23 1.87440 0.00006 0.00000 0.00059 0.00059 1.87499 A24 1.89131 0.00000 0.00000 0.00011 0.00011 1.89142 A25 1.94003 -0.00018 0.00000 -0.00071 -0.00071 1.93932 A26 1.94761 0.00003 0.00000 0.00029 0.00029 1.94789 A27 1.94970 0.00004 0.00000 -0.00036 -0.00036 1.94935 A28 1.87431 0.00006 0.00000 0.00066 0.00066 1.87497 A29 1.85671 0.00004 0.00000 0.00012 0.00012 1.85683 A30 1.89137 0.00000 0.00000 0.00005 0.00005 1.89142 D1 2.90004 0.00079 0.00000 0.01795 0.01791 2.91795 D2 -0.04683 0.00023 0.00000 0.00935 0.00931 -0.03752 D3 -0.66880 0.00195 0.00000 0.06133 0.06136 -0.60744 D4 2.66752 0.00139 0.00000 0.05272 0.05276 2.72028 D5 -2.29601 0.00056 0.00000 0.02762 0.02763 -2.26839 D6 -0.20416 0.00055 0.00000 0.02817 0.02817 -0.17599 D7 1.91620 0.00060 0.00000 0.02818 0.02818 1.94438 D8 1.25806 -0.00055 0.00000 -0.01486 -0.01486 1.24320 D9 -2.93328 -0.00056 0.00000 -0.01431 -0.01432 -2.94760 D10 -0.81291 -0.00051 0.00000 -0.01430 -0.01431 -0.82722 D11 -0.72864 0.00041 0.00000 -0.02954 -0.02953 -0.75817 D12 2.69924 -0.00028 0.00000 -0.04675 -0.04674 2.65250 D13 2.22307 0.00094 0.00000 -0.02104 -0.02104 2.20203 D14 -0.63224 0.00025 0.00000 -0.03826 -0.03825 -0.67049 D15 0.00140 -0.00000 0.00000 -0.00045 -0.00045 0.00095 D16 -2.85662 -0.00068 0.00000 -0.01596 -0.01598 -2.87259 D17 2.85839 0.00067 0.00000 0.01616 0.01618 2.87457 D18 0.00037 -0.00000 0.00000 0.00065 0.00065 0.00103 D19 0.72884 -0.00041 0.00000 0.02819 0.02818 0.75703 D20 -2.22333 -0.00094 0.00000 0.02176 0.02176 -2.20157 D21 -2.69805 0.00028 0.00000 0.04434 0.04433 -2.65372 D22 0.63296 -0.00025 0.00000 0.03791 0.03790 0.67086 D23 -2.90179 -0.00078 0.00000 -0.01570 -0.01565 -2.91744 D24 0.66763 -0.00195 0.00000 -0.06023 -0.06028 0.60735 D25 0.04556 -0.00022 0.00000 -0.00921 -0.00917 0.03640 D26 -2.66820 -0.00139 0.00000 -0.05374 -0.05380 -2.72200 D27 2.29802 -0.00057 0.00000 -0.02999 -0.02999 2.26803 D28 -1.91413 -0.00061 0.00000 -0.03073 -0.03073 -1.94486 D29 0.20601 -0.00055 0.00000 -0.03047 -0.03047 0.17554 D30 -1.25689 0.00055 0.00000 0.01403 0.01402 -1.24287 D31 0.81414 0.00051 0.00000 0.01328 0.01328 0.82742 D32 2.93428 0.00057 0.00000 0.01354 0.01354 2.94782 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.069749 0.001800 NO RMS Displacement 0.021746 0.001200 NO Predicted change in Energy=-2.772253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402494 0.114212 0.233771 2 6 0 -0.060030 0.349082 1.527529 3 6 0 1.258609 0.663171 2.012225 4 6 0 2.390390 0.015429 1.591531 5 6 0 2.380067 -1.046641 0.619697 6 6 0 1.665069 -1.068345 -0.535483 7 6 0 1.482546 -2.314468 -1.361384 8 1 0 0.423342 -2.475787 -1.605719 9 1 0 2.015250 -2.247674 -2.320252 10 1 0 1.836339 -3.205366 -0.831233 11 1 0 1.512255 -0.146565 -1.068222 12 1 0 2.868682 -1.971856 0.938683 13 1 0 3.290297 0.142198 2.193187 14 1 0 1.334965 1.262214 2.919552 15 1 0 -0.798824 0.127154 2.303042 16 6 0 -1.728054 -0.478002 -0.166715 17 1 0 -1.592056 -1.323142 -0.855812 18 1 0 -2.283047 -0.848888 0.701826 19 1 0 -2.357120 0.253244 -0.693234 20 1 0 0.102317 0.660126 -0.543429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358770 0.000000 3 C 2.494698 1.439580 0.000000 4 C 3.107004 2.473859 1.370212 0.000000 5 C 3.039599 2.954027 2.473916 1.439639 0.000000 6 C 2.503000 3.039915 3.107116 2.494964 1.358725 7 C 3.463579 4.221357 4.505299 3.869406 2.517461 8 H 3.282350 4.246266 4.862123 4.505312 3.289940 9 H 4.236392 5.084815 5.274076 4.534800 3.196697 10 H 4.143212 4.668412 4.835763 4.068203 2.657241 11 H 2.330119 3.075007 3.195178 2.805646 2.100549 12 H 3.943243 3.782968 3.269280 2.145757 1.093855 13 H 4.180526 3.422074 2.105212 1.089905 2.172033 14 H 3.398542 2.171992 1.089920 2.105240 3.422336 15 H 2.106924 1.093841 2.145908 3.269529 3.783754 16 C 1.506060 2.517307 3.869136 4.505162 4.221191 17 H 2.160610 3.289947 4.505260 4.862215 4.246333 18 H 2.164051 2.656825 4.067775 4.835249 4.668027 19 H 2.167771 3.196497 4.534429 5.274046 5.084725 20 H 1.075591 2.100469 2.805065 3.195148 3.074746 6 7 8 9 10 6 C 0.000000 7 C 1.506071 0.000000 8 H 2.160598 1.098925 0.000000 9 H 2.167682 1.098937 1.759762 0.000000 10 H 2.164177 1.095412 1.768806 1.779426 0.000000 11 H 1.075565 2.187837 2.626768 2.497046 3.085037 12 H 2.106699 2.707224 3.564774 3.380100 2.391627 13 H 3.398885 4.683817 5.431847 5.263873 4.739967 14 H 4.180639 5.580399 5.939847 6.343315 5.854830 15 H 3.944263 4.959253 4.852567 5.910471 5.279532 16 C 3.463782 3.886875 3.269616 4.667096 4.537070 17 H 3.282743 3.269787 2.439832 4.001499 3.911172 18 H 4.143273 4.537009 3.911023 5.437362 4.987243 19 H 4.236684 4.667184 4.001401 5.293335 5.437474 20 H 2.330208 3.379688 3.326480 3.907904 4.246374 11 12 13 14 15 11 H 0.000000 12 H 3.033026 0.000000 13 H 3.725803 2.494146 0.000000 14 H 4.233017 4.090885 2.367566 0.000000 15 H 4.096514 4.440486 4.090624 2.494294 0.000000 16 C 3.379670 4.958174 5.580110 4.683533 2.707283 17 H 3.326590 4.851724 5.939780 5.431841 3.565239 18 H 4.246250 5.278017 5.853936 4.739733 2.391541 19 H 3.908007 5.909587 6.343270 5.263244 3.379623 20 H 1.707068 4.095944 4.233265 3.724805 3.032905 16 17 18 19 20 16 C 0.000000 17 H 1.098914 0.000000 18 H 1.095416 1.768790 0.000000 19 H 1.098939 1.759758 1.779431 0.000000 20 H 2.188037 2.627134 3.085084 2.497363 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): 2.1211316 2.0305642 1.0966106 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 349.1510169737 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= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000970 -0.000492 0.003545 Rot= 1.000000 -0.000462 0.000276 0.000186 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) = -311.992426976 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.023606234 0.013663183 0.008672168 2 6 0.000053417 0.000007246 0.000092011 3 6 -0.000136572 -0.000025925 0.000105352 4 6 0.000046538 -0.000159502 -0.000071612 5 6 0.000010048 -0.000093608 0.000266860 6 6 0.023605724 -0.013333091 -0.008953045 7 6 0.000007789 -0.000023726 0.000018918 8 1 -0.000019708 0.000000215 0.000000910 9 1 -0.000002816 -0.000024206 -0.000000523 10 1 0.000003354 -0.000003027 -0.000004205 11 1 -0.000053540 -0.000000959 0.000023080 12 1 0.000056842 0.000049482 -0.000040040 13 1 0.000045462 0.000037641 -0.000065931 14 1 -0.000025622 0.000015867 -0.000009055 15 1 0.000021802 0.000035677 -0.000022420 16 6 -0.000013183 -0.000018232 0.000016810 17 1 0.000002773 -0.000019034 -0.000012743 18 1 -0.000011068 -0.000001407 -0.000006741 19 1 -0.000012349 -0.000013784 0.000001492 20 1 0.000027344 -0.000092808 -0.000011286 ------------------------------------------------------------------- Cartesian Forces: Max 0.023606234 RMS 0.005219341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027736405 RMS 0.003107539 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= -2.75D-04 DEPred=-2.77D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.6834D+00 5.2992D-01 Trust test= 9.91D-01 RLast= 1.77D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00121 0.00393 0.00996 0.01868 Eigenvalues --- 0.02169 0.02279 0.02433 0.02954 0.03160 Eigenvalues --- 0.03629 0.06337 0.06788 0.06813 0.06847 Eigenvalues --- 0.07225 0.10191 0.11900 0.12308 0.14094 Eigenvalues --- 0.14424 0.15207 0.15741 0.15824 0.16062 Eigenvalues --- 0.16270 0.16426 0.16508 0.17214 0.20570 Eigenvalues --- 0.21602 0.22217 0.25487 0.27594 0.28954 Eigenvalues --- 0.29893 0.33968 0.33998 0.34085 0.34134 Eigenvalues --- 0.34256 0.34473 0.34531 0.34944 0.35081 Eigenvalues --- 0.35175 0.35284 0.36194 0.41304 0.45241 Eigenvalues --- 0.52530 0.57783 0.615041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.51526443D-06 EMin= 1.02237477D-03 Quartic linear search produced a step of 0.00908. Iteration 1 RMS(Cart)= 0.00171434 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 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 2.56770 -0.00002 -0.00009 0.00029 0.00020 2.56790 R2 4.72998 0.02774 0.00000 0.00000 -0.00000 4.72998 R3 2.84604 0.00005 -0.00001 0.00017 0.00016 2.84620 R4 2.03257 -0.00003 0.00000 -0.00019 -0.00019 2.03239 R5 2.72041 0.00041 0.00009 -0.00033 -0.00024 2.72017 R6 2.06706 -0.00004 0.00000 -0.00009 -0.00008 2.06698 R7 2.58933 0.00095 -0.00010 0.00045 0.00035 2.58967 R8 2.05965 -0.00000 0.00000 -0.00002 -0.00002 2.05963 R9 2.72052 0.00034 0.00009 -0.00047 -0.00038 2.72014 R10 2.05962 0.00001 0.00000 -0.00000 0.00000 2.05962 R11 2.56762 0.00001 -0.00009 0.00047 0.00038 2.56800 R12 2.06709 -0.00003 0.00000 -0.00011 -0.00011 2.06698 R13 2.84606 0.00003 -0.00001 0.00011 0.00010 2.84616 R14 2.03252 -0.00000 -0.00000 -0.00007 -0.00007 2.03246 R15 2.07667 0.00002 0.00000 0.00004 0.00005 2.07671 R16 2.07669 -0.00000 -0.00000 -0.00001 -0.00001 2.07667 R17 2.07003 0.00000 -0.00000 -0.00000 -0.00000 2.07003 R18 2.07665 0.00002 0.00000 0.00007 0.00008 2.07672 R19 2.07004 0.00000 -0.00000 -0.00001 -0.00001 2.07003 R20 2.07669 -0.00000 -0.00000 -0.00002 -0.00002 2.07668 A1 2.14480 -0.00003 0.00006 -0.00034 -0.00029 2.14451 A2 2.07371 0.00005 0.00005 0.00082 0.00087 2.07458 A3 2.00481 0.00000 0.00003 -0.00004 -0.00002 2.00479 A4 2.20082 0.00114 -0.00003 0.00067 0.00064 2.20146 A5 2.05981 -0.00052 0.00002 -0.00045 -0.00043 2.05938 A6 2.00891 -0.00057 0.00001 -0.00018 -0.00016 2.00874 A7 2.15326 0.00240 -0.00007 0.00026 0.00019 2.15345 A8 2.05372 -0.00118 0.00003 -0.00025 -0.00022 2.05351 A9 2.04603 -0.00119 0.00007 0.00021 0.00028 2.04631 A10 2.15327 0.00240 -0.00006 0.00003 -0.00003 2.15323 A11 2.04601 -0.00117 0.00006 0.00027 0.00033 2.04634 A12 2.05373 -0.00119 0.00003 0.00009 0.00012 2.05384 A13 2.20122 0.00104 -0.00001 -0.00051 -0.00052 2.20069 A14 2.00858 -0.00052 0.00001 0.00064 0.00064 2.00923 A15 2.05950 -0.00047 0.00001 0.00023 0.00024 2.05974 A16 2.14507 -0.00007 0.00006 -0.00015 -0.00009 2.14497 A17 2.07395 0.00004 0.00006 0.00002 0.00008 2.07403 A18 2.00453 0.00004 0.00002 0.00036 0.00038 2.00491 A19 1.93928 -0.00001 -0.00001 -0.00009 -0.00010 1.93918 A20 1.94921 0.00003 -0.00000 0.00025 0.00025 1.94946 A21 1.94806 -0.00000 0.00000 -0.00007 -0.00007 1.94800 A22 1.85683 -0.00001 0.00000 0.00001 0.00001 1.85683 A23 1.87499 0.00000 0.00001 -0.00003 -0.00003 1.87496 A24 1.89142 -0.00002 0.00000 -0.00007 -0.00007 1.89135 A25 1.93932 -0.00001 -0.00001 -0.00019 -0.00020 1.93912 A26 1.94789 0.00001 0.00000 0.00007 0.00007 1.94797 A27 1.94935 0.00002 -0.00000 0.00026 0.00025 1.94960 A28 1.87497 -0.00001 0.00001 -0.00010 -0.00009 1.87488 A29 1.85683 -0.00001 0.00000 -0.00003 -0.00003 1.85680 A30 1.89142 -0.00002 0.00000 -0.00002 -0.00002 1.89140 D1 2.91795 0.00013 0.00016 -0.00182 -0.00166 2.91629 D2 -0.03752 -0.00016 0.00008 -0.00206 -0.00197 -0.03949 D3 -0.60744 0.00018 0.00056 -0.00047 0.00009 -0.60735 D4 2.72028 -0.00011 0.00048 -0.00071 -0.00023 2.72005 D5 -2.26839 0.00003 0.00025 0.00304 0.00329 -2.26509 D6 -0.17599 0.00003 0.00026 0.00283 0.00308 -0.17291 D7 1.94438 0.00003 0.00026 0.00304 0.00329 1.94767 D8 1.24320 -0.00003 -0.00014 0.00156 0.00143 1.24462 D9 -2.94760 -0.00003 -0.00013 0.00135 0.00122 -2.94638 D10 -0.82722 -0.00003 -0.00013 0.00156 0.00143 -0.82580 D11 -0.75817 -0.00037 -0.00027 0.00123 0.00097 -0.75720 D12 2.65250 -0.00033 -0.00042 0.00025 -0.00017 2.65232 D13 2.20203 -0.00009 -0.00019 0.00144 0.00125 2.20328 D14 -0.67049 -0.00005 -0.00035 0.00045 0.00011 -0.67038 D15 0.00095 -0.00002 -0.00000 -0.00016 -0.00017 0.00078 D16 -2.87259 0.00001 -0.00015 -0.00185 -0.00199 -2.87458 D17 2.87457 -0.00006 0.00015 0.00075 0.00090 2.87546 D18 0.00103 -0.00003 0.00001 -0.00093 -0.00093 0.00010 D19 0.75703 0.00039 0.00026 -0.00001 0.00025 0.75728 D20 -2.20157 0.00007 0.00020 -0.00236 -0.00216 -2.20374 D21 -2.65372 0.00036 0.00040 0.00171 0.00211 -2.65161 D22 0.67086 0.00004 0.00034 -0.00065 -0.00030 0.67056 D23 -2.91744 -0.00014 -0.00014 0.00030 0.00016 -2.91727 D24 0.60735 -0.00018 -0.00055 -0.00052 -0.00107 0.60628 D25 0.03640 0.00019 -0.00008 0.00276 0.00267 0.03907 D26 -2.72200 0.00015 -0.00049 0.00193 0.00144 -2.72056 D27 2.26803 -0.00002 -0.00027 -0.00120 -0.00147 2.26656 D28 -1.94486 -0.00002 -0.00028 -0.00108 -0.00136 -1.94622 D29 0.17554 -0.00002 -0.00028 -0.00105 -0.00132 0.17422 D30 -1.24287 0.00001 0.00013 -0.00047 -0.00034 -1.24321 D31 0.82742 0.00002 0.00012 -0.00035 -0.00023 0.82719 D32 2.94782 0.00002 0.00012 -0.00032 -0.00019 2.94763 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006000 0.001800 NO RMS Displacement 0.001714 0.001200 NO Predicted change in Energy=-7.754400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402482 0.114327 0.233345 2 6 0 -0.059902 0.349687 1.527095 3 6 0 1.258580 0.662628 2.012580 4 6 0 2.390421 0.014273 1.592394 5 6 0 2.380073 -1.047465 0.620497 6 6 0 1.665568 -1.067804 -0.535253 7 6 0 1.482175 -2.313433 -1.361805 8 1 0 0.422720 -2.474247 -1.605492 9 1 0 2.014264 -2.246498 -2.320995 10 1 0 1.835967 -3.204715 -0.832301 11 1 0 1.513051 -0.145481 -1.067064 12 1 0 2.869671 -1.972545 0.938166 13 1 0 3.290663 0.141655 2.193420 14 1 0 1.334637 1.262231 2.919551 15 1 0 -0.799434 0.129262 2.302270 16 6 0 -1.728028 -0.478630 -0.166400 17 1 0 -1.591580 -1.326074 -0.852637 18 1 0 -2.283915 -0.846649 0.702783 19 1 0 -2.356498 0.250980 -0.695873 20 1 0 0.102554 0.658596 -0.544725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358876 0.000000 3 C 2.495083 1.439452 0.000000 4 C 3.107625 2.474035 1.370395 0.000000 5 C 3.040109 2.954223 2.473876 1.439437 0.000000 6 C 2.503000 3.039705 3.106684 2.494631 1.358929 7 C 3.462724 4.220894 4.504820 3.869162 2.517620 8 H 3.280701 4.245071 4.860976 4.504559 3.289675 9 H 4.235423 5.084303 5.273893 4.535107 3.197479 10 H 4.142740 4.668495 4.835604 4.067979 2.657141 11 H 2.329771 3.073928 3.194057 2.804998 2.100753 12 H 3.944464 3.784442 3.270186 2.145960 1.093798 13 H 4.181143 3.422507 2.105582 1.089906 2.171927 14 H 3.398672 2.171731 1.089911 2.105570 3.422468 15 H 2.106714 1.093797 2.145652 3.269911 3.784483 16 C 1.506142 2.517275 3.869140 4.505322 4.221288 17 H 2.160571 3.288972 4.504200 4.861176 4.245206 18 H 2.164171 2.656490 4.067278 4.835495 4.669034 19 H 2.168017 3.197762 4.535853 5.274982 5.084672 20 H 1.075492 2.101012 2.806461 3.196367 3.074977 6 7 8 9 10 6 C 0.000000 7 C 1.506125 0.000000 8 H 2.160594 1.098950 0.000000 9 H 2.167899 1.098929 1.759780 0.000000 10 H 2.164177 1.095411 1.768806 1.779376 0.000000 11 H 1.075530 2.188113 2.627142 2.497565 3.085174 12 H 2.106984 2.707622 3.565035 3.380666 2.391933 13 H 3.398437 4.683770 5.431369 5.264258 4.740181 14 H 4.180221 5.580067 5.938761 6.343217 5.855027 15 H 3.944710 4.959632 4.852064 5.910644 5.280746 16 C 3.464054 3.885988 3.267904 4.666089 4.536191 17 H 3.282750 3.268348 2.437724 4.000670 3.908680 18 H 4.144883 4.538437 3.911916 5.438488 4.989027 19 H 4.235801 4.664235 3.997290 5.289799 5.434814 20 H 2.328854 3.376971 3.323017 3.905041 4.244125 11 12 13 14 15 11 H 0.000000 12 H 3.033072 0.000000 13 H 3.724662 2.494542 0.000000 14 H 4.231617 4.092187 2.368332 0.000000 15 H 4.095789 4.443052 4.091564 2.493775 0.000000 16 C 3.380352 4.958900 5.580391 4.683333 2.706686 17 H 3.328440 4.850532 5.938770 5.430606 3.563557 18 H 4.247463 5.280388 5.854456 4.738708 2.390490 19 H 3.907477 5.909907 6.344320 5.264827 3.380552 20 H 1.705545 4.096195 4.234230 3.726072 3.033011 16 17 18 19 20 16 C 0.000000 17 H 1.098955 0.000000 18 H 1.095412 1.768759 0.000000 19 H 1.098930 1.759766 1.779409 0.000000 20 H 2.188022 2.627511 3.085007 2.497185 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): 2.1210321 2.0308569 1.0966691 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 349.1512595463 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= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000175 0.000068 0.000218 Rot= 1.000000 -0.000072 0.000043 0.000030 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) = -311.992427775 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 -0.023637537 0.013528067 0.008744446 2 6 -0.000008697 -0.000018573 0.000023787 3 6 0.000033504 -0.000008397 -0.000005360 4 6 -0.000039813 0.000014496 0.000001523 5 6 -0.000002896 -0.000025639 -0.000036651 6 6 0.023626274 -0.013467133 -0.008770680 7 6 0.000026579 0.000011395 0.000013117 8 1 -0.000005638 -0.000001384 0.000000427 9 1 -0.000001277 -0.000010913 -0.000004572 10 1 -0.000000342 -0.000001120 0.000001442 11 1 0.000003867 -0.000017414 0.000013146 12 1 0.000002042 0.000010602 -0.000000364 13 1 0.000003839 -0.000007310 0.000003022 14 1 0.000003408 -0.000000359 0.000003283 15 1 0.000000529 0.000013788 0.000001616 16 6 0.000000200 0.000017739 0.000005668 17 1 -0.000000188 -0.000003366 -0.000004544 18 1 -0.000002938 -0.000003470 0.000000708 19 1 -0.000006234 -0.000005286 0.000001342 20 1 0.000005318 -0.000025722 0.000008645 ------------------------------------------------------------------- Cartesian Forces: Max 0.023637537 RMS 0.005219683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027803312 RMS 0.003114756 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= -8.00D-07 DEPred=-7.75D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.99D-03 DXMaxT set to 1.60D+00 ITU= 0 1 0 Eigenvalues --- 0.00102 0.00124 0.00393 0.00995 0.01868 Eigenvalues --- 0.02105 0.02349 0.02436 0.03005 0.03137 Eigenvalues --- 0.03596 0.06308 0.06787 0.06809 0.06846 Eigenvalues --- 0.07217 0.09893 0.11893 0.12320 0.14110 Eigenvalues --- 0.14396 0.15215 0.15745 0.15827 0.16060 Eigenvalues --- 0.16264 0.16388 0.16503 0.17218 0.20513 Eigenvalues --- 0.21578 0.21963 0.24602 0.27653 0.28882 Eigenvalues --- 0.29890 0.33967 0.34002 0.34082 0.34149 Eigenvalues --- 0.34267 0.34464 0.34536 0.34918 0.35081 Eigenvalues --- 0.35173 0.35286 0.36113 0.41889 0.45332 Eigenvalues --- 0.53490 0.57828 0.614191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.75276584D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83347 0.16653 Iteration 1 RMS(Cart)= 0.00094691 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000055 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 2.56790 -0.00010 -0.00003 0.00016 0.00013 2.56803 R2 4.72998 0.02780 0.00000 0.00000 0.00000 4.72998 R3 2.84620 0.00001 -0.00003 0.00005 0.00003 2.84622 R4 2.03239 -0.00002 0.00003 -0.00011 -0.00008 2.03230 R5 2.72017 0.00046 0.00004 -0.00006 -0.00002 2.72015 R6 2.06698 -0.00000 0.00001 -0.00001 0.00001 2.06698 R7 2.58967 0.00078 -0.00006 0.00004 -0.00002 2.58965 R8 2.05963 0.00000 0.00000 0.00000 0.00001 2.05964 R9 2.72014 0.00043 0.00006 -0.00018 -0.00011 2.72003 R10 2.05962 0.00000 -0.00000 0.00001 0.00001 2.05964 R11 2.56800 -0.00017 -0.00006 0.00004 -0.00002 2.56798 R12 2.06698 -0.00001 0.00002 -0.00005 -0.00003 2.06695 R13 2.84616 -0.00001 -0.00002 -0.00000 -0.00002 2.84614 R14 2.03246 -0.00002 0.00001 -0.00004 -0.00003 2.03242 R15 2.07671 0.00001 -0.00001 0.00001 0.00000 2.07672 R16 2.07667 0.00000 0.00000 0.00001 0.00001 2.07669 R17 2.07003 0.00000 0.00000 0.00000 0.00000 2.07003 R18 2.07672 0.00001 -0.00001 0.00003 0.00001 2.07674 R19 2.07003 0.00000 0.00000 0.00001 0.00001 2.07004 R20 2.07668 -0.00000 0.00000 0.00000 0.00000 2.07668 A1 2.14451 -0.00001 0.00005 -0.00017 -0.00013 2.14438 A2 2.07458 0.00001 -0.00014 0.00042 0.00027 2.07486 A3 2.00479 0.00001 0.00000 -0.00009 -0.00009 2.00470 A4 2.20146 0.00113 -0.00011 0.00044 0.00033 2.20179 A5 2.05938 -0.00052 0.00007 -0.00019 -0.00012 2.05926 A6 2.00874 -0.00057 0.00003 -0.00019 -0.00017 2.00858 A7 2.15345 0.00239 -0.00003 0.00016 0.00013 2.15358 A8 2.05351 -0.00115 0.00004 -0.00014 -0.00011 2.05340 A9 2.04631 -0.00121 -0.00005 -0.00003 -0.00007 2.04624 A10 2.15323 0.00239 0.00001 0.00002 0.00002 2.15325 A11 2.04634 -0.00121 -0.00005 0.00005 0.00000 2.04634 A12 2.05384 -0.00115 -0.00002 0.00004 0.00003 2.05387 A13 2.20069 0.00112 0.00009 -0.00035 -0.00027 2.20043 A14 2.00923 -0.00056 -0.00011 0.00024 0.00014 2.00936 A15 2.05974 -0.00051 -0.00004 0.00018 0.00014 2.05988 A16 2.14497 -0.00004 0.00002 -0.00009 -0.00008 2.14489 A17 2.07403 0.00002 -0.00001 -0.00010 -0.00012 2.07391 A18 2.00491 0.00002 -0.00006 0.00022 0.00015 2.00506 A19 1.93918 -0.00000 0.00002 -0.00001 0.00000 1.93918 A20 1.94946 0.00002 -0.00004 0.00013 0.00009 1.94955 A21 1.94800 -0.00000 0.00001 -0.00007 -0.00006 1.94794 A22 1.85683 -0.00000 -0.00000 0.00001 0.00001 1.85684 A23 1.87496 -0.00000 0.00000 -0.00001 -0.00000 1.87495 A24 1.89135 -0.00001 0.00001 -0.00005 -0.00004 1.89131 A25 1.93912 -0.00000 0.00003 -0.00012 -0.00009 1.93903 A26 1.94797 0.00000 -0.00001 0.00006 0.00005 1.94801 A27 1.94960 0.00001 -0.00004 0.00012 0.00008 1.94968 A28 1.87488 -0.00000 0.00002 -0.00003 -0.00001 1.87486 A29 1.85680 -0.00000 0.00000 -0.00000 0.00000 1.85681 A30 1.89140 -0.00001 0.00000 -0.00003 -0.00003 1.89137 D1 2.91629 0.00015 0.00028 -0.00060 -0.00033 2.91597 D2 -0.03949 -0.00014 0.00033 -0.00093 -0.00061 -0.04010 D3 -0.60735 0.00016 -0.00001 -0.00015 -0.00017 -0.60751 D4 2.72005 -0.00013 0.00004 -0.00048 -0.00045 2.71961 D5 -2.26509 0.00000 -0.00055 -0.00024 -0.00079 -2.26588 D6 -0.17291 -0.00000 -0.00051 -0.00032 -0.00083 -0.17374 D7 1.94767 0.00000 -0.00055 -0.00023 -0.00078 1.94689 D8 1.24462 -0.00000 -0.00024 -0.00078 -0.00101 1.24361 D9 -2.94638 -0.00001 -0.00020 -0.00086 -0.00106 -2.94744 D10 -0.82580 -0.00000 -0.00024 -0.00077 -0.00101 -0.82680 D11 -0.75720 -0.00042 -0.00016 0.00029 0.00013 -0.75707 D12 2.65232 -0.00031 0.00003 0.00033 0.00036 2.65269 D13 2.20328 -0.00014 -0.00021 0.00061 0.00041 2.20369 D14 -0.67038 -0.00003 -0.00002 0.00065 0.00063 -0.66975 D15 0.00078 0.00001 0.00003 0.00075 0.00078 0.00156 D16 -2.87458 0.00011 0.00033 0.00023 0.00056 -2.87402 D17 2.87546 -0.00009 -0.00015 0.00070 0.00055 2.87601 D18 0.00010 0.00001 0.00015 0.00018 0.00033 0.00043 D19 0.75728 0.00043 -0.00004 -0.00038 -0.00042 0.75685 D20 -2.20374 0.00015 0.00036 -0.00086 -0.00050 -2.20423 D21 -2.65161 0.00032 -0.00035 0.00014 -0.00021 -2.65182 D22 0.67056 0.00005 0.00005 -0.00033 -0.00028 0.67027 D23 -2.91727 -0.00015 -0.00003 -0.00015 -0.00017 -2.91745 D24 0.60628 -0.00014 0.00018 -0.00025 -0.00007 0.60621 D25 0.03907 0.00014 -0.00045 0.00034 -0.00010 0.03897 D26 -2.72056 0.00014 -0.00024 0.00024 -0.00000 -2.72056 D27 2.26656 -0.00000 0.00024 0.00063 0.00088 2.26744 D28 -1.94622 0.00000 0.00023 0.00073 0.00095 -1.94527 D29 0.17422 0.00000 0.00022 0.00070 0.00092 0.17513 D30 -1.24321 -0.00001 0.00006 0.00067 0.00073 -1.24248 D31 0.82719 -0.00000 0.00004 0.00076 0.00080 0.82799 D32 2.94763 0.00000 0.00003 0.00074 0.00077 2.94839 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-3.901867D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402638 0.113955 0.233039 2 6 0 -0.059764 0.350129 1.526632 3 6 0 1.258759 0.662780 2.012162 4 6 0 2.390479 0.013803 1.592652 5 6 0 2.380159 -1.047834 0.620734 6 6 0 1.665897 -1.067586 -0.535162 7 6 0 1.482428 -2.312931 -1.362105 8 1 0 0.423092 -2.472968 -1.606832 9 1 0 2.015510 -2.246312 -2.320774 10 1 0 1.835074 -3.204523 -0.832361 11 1 0 1.513874 -0.145006 -1.066634 12 1 0 2.869423 -1.973092 0.938350 13 1 0 3.290478 0.140800 2.194137 14 1 0 1.334803 1.262697 2.918931 15 1 0 -0.799499 0.130883 2.301953 16 6 0 -1.728441 -0.479014 -0.165893 17 1 0 -1.592313 -1.326475 -0.852185 18 1 0 -2.283826 -0.847059 0.703604 19 1 0 -2.357286 0.250524 -0.695024 20 1 0 0.102295 0.657325 -0.545666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358943 0.000000 3 C 2.495341 1.439442 0.000000 4 C 3.108068 2.474099 1.370383 0.000000 5 C 3.040398 2.954349 2.473825 1.439377 0.000000 6 C 2.503000 3.039542 3.106249 2.494397 1.358917 7 C 3.462331 4.220788 4.504504 3.868958 2.517546 8 H 3.280111 4.245189 4.860902 4.504591 3.289858 9 H 4.235594 5.084368 5.273501 4.534713 3.197152 10 H 4.141827 4.668063 4.835233 4.067774 2.657048 11 H 2.330071 3.073520 3.193209 2.804543 2.100657 12 H 3.944568 3.784649 3.270341 2.145984 1.093783 13 H 4.181594 3.422499 2.105578 1.089913 2.171896 14 H 3.398872 2.171657 1.089915 2.105518 3.422432 15 H 2.106701 1.093800 2.145535 3.269981 3.784983 16 C 1.506157 2.517261 3.869235 4.505646 4.221721 17 H 2.160527 3.289146 4.504468 4.861708 4.245899 18 H 2.164220 2.656518 4.067167 4.835352 4.669040 19 H 2.168087 3.197544 4.535923 5.275488 5.085306 20 H 1.075448 2.101202 2.807119 3.197235 3.075178 6 7 8 9 10 6 C 0.000000 7 C 1.506114 0.000000 8 H 2.160588 1.098952 0.000000 9 H 2.167956 1.098936 1.759796 0.000000 10 H 2.164128 1.095411 1.768805 1.779354 0.000000 11 H 1.075512 2.188193 2.626980 2.497997 3.085239 12 H 2.107049 2.707645 3.565440 3.380194 2.392012 13 H 3.398313 4.683663 5.431487 5.263864 4.740156 14 H 4.179785 5.579801 5.938766 6.342793 5.854786 15 H 3.945089 4.960317 4.853182 5.911424 5.281083 16 C 3.464723 3.886368 3.268219 4.667335 4.535551 17 H 3.283818 3.269120 2.438401 4.002404 3.908253 18 H 4.145297 4.538789 3.912685 5.439583 4.988203 19 H 4.236622 4.664729 3.997412 5.291370 5.434344 20 H 2.328149 3.375465 3.320802 3.904165 4.242475 11 12 13 14 15 11 H 0.000000 12 H 3.033047 0.000000 13 H 3.724330 2.494559 0.000000 14 H 4.230654 4.092443 2.368257 0.000000 15 H 4.095753 4.443773 4.091410 2.493373 0.000000 16 C 3.381641 4.959030 5.580632 4.683285 2.706505 17 H 3.330203 4.850899 5.939244 5.430759 3.563851 18 H 4.248429 5.280061 5.854094 4.738483 2.390464 19 H 3.909017 5.910234 6.344803 5.264665 3.379776 20 H 1.705198 4.096144 4.235307 3.726793 3.033036 16 17 18 19 20 16 C 0.000000 17 H 1.098963 0.000000 18 H 1.095416 1.768760 0.000000 19 H 1.098932 1.759775 1.779394 0.000000 20 H 2.187941 2.626997 3.085032 2.497466 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): 2.1211556 2.0306284 1.0966236 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 349.1490941813 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= 1.64D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/557159/Gau-28195.chk" B after Tr= 0.000048 -0.000072 -0.000047 Rot= 1.000000 -0.000003 -0.000003 -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) = -311.992427816 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 -0.023636937 0.013507530 0.008794597 2 6 -0.000022824 -0.000002992 -0.000023081 3 6 0.000017528 0.000003458 0.000002912 4 6 -0.000004764 0.000015668 0.000002740 5 6 -0.000007724 -0.000015531 -0.000011909 6 6 0.023628652 -0.013493176 -0.008773597 7 6 0.000012656 0.000005042 0.000002727 8 1 -0.000001424 -0.000002185 -0.000000912 9 1 -0.000003600 -0.000003967 -0.000002836 10 1 0.000000327 0.000000182 0.000000276 11 1 0.000015274 -0.000007248 -0.000000455 12 1 0.000001153 0.000003237 -0.000000931 13 1 0.000001455 -0.000000509 -0.000001733 14 1 -0.000002004 -0.000006627 0.000004655 15 1 0.000003736 -0.000000039 -0.000001601 16 6 0.000000817 0.000008349 0.000007788 17 1 -0.000002885 -0.000000261 -0.000001573 18 1 -0.000000164 0.000000811 0.000000130 19 1 -0.000001892 -0.000001829 -0.000002896 20 1 0.000002621 -0.000009914 0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.023636937 RMS 0.005221528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027806559 RMS 0.003115100 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= -4.08D-08 DEPred=-3.90D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.64D-03 DXMaxT set to 1.60D+00 ITU= 0 0 1 0 Eigenvalues --- 0.00100 0.00149 0.00356 0.00921 0.01899 Eigenvalues --- 0.02210 0.02420 0.02474 0.03024 0.03337 Eigenvalues --- 0.03508 0.05931 0.06793 0.06807 0.06869 Eigenvalues --- 0.07124 0.09471 0.11930 0.12330 0.14124 Eigenvalues --- 0.14300 0.15191 0.15736 0.15789 0.15977 Eigenvalues --- 0.16208 0.16329 0.16502 0.17198 0.20641 Eigenvalues --- 0.21300 0.21891 0.23244 0.27617 0.28880 Eigenvalues --- 0.29906 0.33980 0.34007 0.34071 0.34132 Eigenvalues --- 0.34261 0.34459 0.34537 0.34900 0.35086 Eigenvalues --- 0.35183 0.35295 0.36240 0.41770 0.45418 Eigenvalues --- 0.53421 0.58035 0.622181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.22541580D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92314 0.18377 -0.10691 Iteration 1 RMS(Cart)= 0.00047949 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000052 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 2.56803 -0.00016 0.00001 -0.00003 -0.00001 2.56801 R2 4.72998 0.02781 -0.00000 0.00000 -0.00000 4.72998 R3 2.84622 0.00000 0.00001 -0.00000 0.00001 2.84624 R4 2.03230 -0.00001 -0.00001 -0.00003 -0.00005 2.03226 R5 2.72015 0.00046 -0.00002 0.00003 0.00001 2.72016 R6 2.06698 -0.00000 -0.00001 0.00000 -0.00001 2.06698 R7 2.58965 0.00080 0.00004 -0.00005 -0.00001 2.58964 R8 2.05964 0.00000 -0.00000 0.00000 -0.00000 2.05964 R9 2.72003 0.00045 -0.00003 0.00001 -0.00003 2.72000 R10 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R11 2.56798 -0.00014 0.00004 -0.00004 -0.00000 2.56798 R12 2.06695 -0.00000 -0.00001 -0.00001 -0.00002 2.06693 R13 2.84614 -0.00000 0.00001 -0.00001 0.00000 2.84615 R14 2.03242 -0.00001 -0.00000 -0.00000 -0.00001 2.03242 R15 2.07672 0.00000 0.00000 0.00000 0.00001 2.07673 R16 2.07669 0.00000 -0.00000 -0.00000 -0.00000 2.07669 R17 2.07003 -0.00000 -0.00000 0.00000 0.00000 2.07003 R18 2.07674 0.00000 0.00001 0.00001 0.00001 2.07675 R19 2.07004 0.00000 -0.00000 0.00000 -0.00000 2.07004 R20 2.07668 0.00000 -0.00000 0.00000 0.00000 2.07668 A1 2.14438 -0.00001 -0.00002 -0.00008 -0.00010 2.14429 A2 2.07486 0.00000 0.00007 0.00009 0.00016 2.07502 A3 2.00470 0.00001 0.00001 -0.00006 -0.00006 2.00464 A4 2.20179 0.00114 0.00004 0.00015 0.00019 2.20198 A5 2.05926 -0.00052 -0.00004 -0.00005 -0.00009 2.05918 A6 2.00858 -0.00057 -0.00000 -0.00009 -0.00010 2.00848 A7 2.15358 0.00238 0.00001 0.00005 0.00006 2.15364 A8 2.05340 -0.00115 -0.00002 -0.00007 -0.00008 2.05332 A9 2.04624 -0.00121 0.00003 -0.00005 -0.00001 2.04623 A10 2.15325 0.00238 -0.00001 -0.00003 -0.00004 2.15321 A11 2.04634 -0.00121 0.00004 -0.00002 0.00002 2.04636 A12 2.05387 -0.00114 0.00001 0.00002 0.00003 2.05390 A13 2.20043 0.00113 -0.00004 -0.00009 -0.00013 2.20029 A14 2.00936 -0.00056 0.00006 0.00002 0.00008 2.00944 A15 2.05988 -0.00051 0.00002 0.00006 0.00007 2.05995 A16 2.14489 -0.00001 -0.00000 -0.00001 -0.00002 2.14487 A17 2.07391 0.00000 0.00002 -0.00012 -0.00010 2.07381 A18 2.00506 0.00001 0.00003 0.00003 0.00006 2.00512 A19 1.93918 0.00000 -0.00001 0.00003 0.00002 1.93920 A20 1.94955 0.00001 0.00002 0.00003 0.00005 1.94960 A21 1.94794 -0.00000 -0.00000 -0.00002 -0.00002 1.94792 A22 1.85684 -0.00000 -0.00000 -0.00002 -0.00002 1.85683 A23 1.87495 -0.00000 -0.00000 -0.00002 -0.00003 1.87493 A24 1.89131 -0.00000 -0.00000 0.00000 -0.00000 1.89131 A25 1.93903 0.00000 -0.00001 0.00001 -0.00001 1.93902 A26 1.94801 -0.00000 0.00000 0.00002 0.00002 1.94803 A27 1.94968 0.00000 0.00002 0.00000 0.00002 1.94971 A28 1.87486 -0.00000 -0.00001 -0.00001 -0.00002 1.87485 A29 1.85681 -0.00000 -0.00000 -0.00002 -0.00003 1.85678 A30 1.89137 -0.00000 0.00000 0.00000 0.00000 1.89137 D1 2.91597 0.00015 -0.00015 0.00010 -0.00005 2.91592 D2 -0.04010 -0.00013 -0.00016 0.00010 -0.00006 -0.04016 D3 -0.60751 0.00015 0.00002 -0.00007 -0.00005 -0.60756 D4 2.71961 -0.00013 0.00001 -0.00007 -0.00006 2.71955 D5 -2.26588 0.00000 0.00041 -0.00011 0.00031 -2.26557 D6 -0.17374 0.00000 0.00039 -0.00010 0.00029 -0.17344 D7 1.94689 0.00000 0.00041 -0.00008 0.00033 1.94722 D8 1.24361 0.00000 0.00023 0.00003 0.00026 1.24386 D9 -2.94744 0.00000 0.00021 0.00003 0.00025 -2.94719 D10 -0.82680 0.00000 0.00023 0.00005 0.00028 -0.82652 D11 -0.75707 -0.00042 0.00009 0.00008 0.00017 -0.75690 D12 2.65269 -0.00031 -0.00005 0.00036 0.00032 2.65300 D13 2.20369 -0.00015 0.00010 0.00008 0.00018 2.20387 D14 -0.66975 -0.00004 -0.00004 0.00037 0.00033 -0.66942 D15 0.00156 0.00001 -0.00008 0.00028 0.00020 0.00176 D16 -2.87402 0.00011 -0.00026 0.00039 0.00013 -2.87389 D17 2.87601 -0.00010 0.00005 -0.00001 0.00005 2.87606 D18 0.00043 0.00000 -0.00012 0.00010 -0.00003 0.00041 D19 0.75685 0.00044 0.00006 -0.00006 -0.00000 0.75685 D20 -2.20423 0.00016 -0.00019 0.00003 -0.00017 -2.20440 D21 -2.65182 0.00033 0.00024 -0.00018 0.00007 -2.65176 D22 0.67027 0.00005 -0.00001 -0.00009 -0.00010 0.67018 D23 -2.91745 -0.00015 0.00003 -0.00018 -0.00015 -2.91760 D24 0.60621 -0.00014 -0.00011 0.00012 0.00001 0.60622 D25 0.03897 0.00014 0.00029 -0.00028 0.00001 0.03898 D26 -2.72056 0.00015 0.00015 0.00002 0.00018 -2.72038 D27 2.26744 0.00000 -0.00022 -0.00012 -0.00034 2.26710 D28 -1.94527 0.00000 -0.00022 -0.00010 -0.00032 -1.94559 D29 0.17513 0.00000 -0.00021 -0.00009 -0.00030 0.17483 D30 -1.24248 -0.00001 -0.00009 -0.00044 -0.00053 -1.24301 D31 0.82799 -0.00001 -0.00009 -0.00042 -0.00051 0.82748 D32 2.94839 -0.00000 -0.00008 -0.00041 -0.00049 2.94790 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-1.274812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3589 -DE/DX = -0.0002 ! ! R2 R(1,6) 2.503 -DE/DX = 0.0278 ! ! R3 R(1,16) 1.5062 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0754 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4394 -DE/DX = 0.0005 ! ! R6 R(2,15) 1.0938 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3704 -DE/DX = 0.0008 ! ! R8 R(3,14) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4394 -DE/DX = 0.0005 ! ! R10 R(4,13) 1.0899 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3589 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5061 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0755 -DE/DX = 0.0 ! ! R15 R(7,8) 1.099 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.099 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,16) 122.8641 -DE/DX = 0.0 ! ! A2 A(2,1,20) 118.8805 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.8611 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.1532 -DE/DX = 0.0011 ! ! A5 A(1,2,15) 117.9871 -DE/DX = -0.0005 ! ! A6 A(3,2,15) 115.0831 -DE/DX = -0.0006 ! ! A7 A(2,3,4) 123.391 -DE/DX = 0.0024 ! ! A8 A(2,3,14) 117.6512 -DE/DX = -0.0011 ! ! A9 A(4,3,14) 117.2409 -DE/DX = -0.0012 ! ! A10 A(3,4,5) 123.3724 -DE/DX = 0.0024 ! ! A11 A(3,4,13) 117.2465 -DE/DX = -0.0012 ! ! A12 A(5,4,13) 117.678 -DE/DX = -0.0011 ! ! A13 A(4,5,6) 126.0751 -DE/DX = 0.0011 ! ! A14 A(4,5,12) 115.128 -DE/DX = -0.0006 ! ! A15 A(6,5,12) 118.0225 -DE/DX = -0.0005 ! ! A16 A(5,6,7) 122.8932 -DE/DX = 0.0 ! ! A17 A(5,6,11) 118.8264 -DE/DX = 0.0 ! ! A18 A(7,6,11) 114.8816 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.1068 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.7008 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.6088 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.3894 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.4269 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.364 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.0983 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6129 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.7085 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.4218 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.3871 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3676 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 167.0726 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -2.2973 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -34.808 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 155.8221 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -129.8254 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -9.9545 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 111.5487 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 71.2535 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -168.8756 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -47.3724 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -43.3767 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 151.9877 -DE/DX = -0.0003 ! ! D13 D(15,2,3,4) 126.2619 -DE/DX = -0.0002 ! ! D14 D(15,2,3,14) -38.3738 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0892 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -164.6693 -DE/DX = 0.0001 ! ! D17 D(14,3,4,5) 164.7833 -DE/DX = -0.0001 ! ! D18 D(14,3,4,13) 0.0248 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 43.3645 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -126.2933 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -151.9382 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 38.4039 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -167.1575 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 34.7334 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 2.2326 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -155.8765 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) 129.9148 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -111.4558 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 10.0345 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -71.1891 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 47.4403 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 168.9305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02741324 RMS(Int)= 0.00175554 Iteration 2 RMS(Cart)= 0.00008660 RMS(Int)= 0.00175499 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00175499 Iteration 1 RMS(Cart)= 0.00077454 RMS(Int)= 0.00004966 Iteration 2 RMS(Cart)= 0.00002191 RMS(Int)= 0.00005033 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00005037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425296 0.124352 0.237204 2 6 0 -0.069465 0.355158 1.528018 3 6 0 1.254055 0.658476 2.008260 4 6 0 2.386966 0.008621 1.588579 5 6 0 2.388388 -1.053388 0.615835 6 6 0 1.684804 -1.080471 -0.546176 7 6 0 1.517025 -2.328879 -1.371837 8 1 0 0.460974 -2.496705 -1.625406 9 1 0 2.057966 -2.260817 -2.325989 10 1 0 1.871078 -3.216852 -0.836975 11 1 0 1.531653 -0.160092 -1.081122 12 1 0 2.880631 -1.975401 0.938220 13 1 0 3.284172 0.136809 2.193972 14 1 0 1.333896 1.255937 2.916323 15 1 0 -0.805370 0.139214 2.307892 16 6 0 -1.758724 -0.458449 -0.151187 17 1 0 -1.634621 -1.305512 -0.840257 18 1 0 -2.309069 -0.824274 0.722442 19 1 0 -2.387011 0.276525 -0.673415 20 1 0 0.076451 0.665846 -0.544825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358709 0.000000 3 C 2.498429 1.440256 0.000000 4 C 3.122248 2.481493 1.371835 0.000000 5 C 3.073639 2.976091 2.481136 1.440172 0.000000 6 C 2.553000 3.072584 3.120036 2.497266 1.358689 7 C 3.518517 4.257952 4.518683 3.871016 2.517338 8 H 3.335375 4.284690 4.877260 4.507306 3.289567 9 H 4.292503 5.120806 5.287178 4.536787 3.197091 10 H 4.194143 4.702994 4.847086 4.068554 2.656848 11 H 2.376666 3.104299 3.208020 2.808439 2.100390 12 H 3.978636 3.805579 3.275369 2.145464 1.093775 13 H 4.193954 3.426084 2.104281 1.089913 2.170141 14 H 3.398959 2.169842 1.089915 2.104200 3.425957 15 H 2.105332 1.093796 2.144911 3.274977 3.805975 16 C 1.506165 2.516999 3.871378 4.520142 4.259203 17 H 2.160532 3.288809 4.507299 4.878459 4.285834 18 H 2.164242 2.656283 4.067890 4.847335 4.704249 19 H 2.168111 3.197423 4.538130 5.289541 5.122038 20 H 1.075424 2.101070 2.811591 3.212762 3.106115 6 7 8 9 10 6 C 0.000000 7 C 1.506116 0.000000 8 H 2.160605 1.098957 0.000000 9 H 2.167994 1.098934 1.759786 0.000000 10 H 2.164113 1.095412 1.768793 1.779352 0.000000 11 H 1.075509 2.188233 2.627234 2.497948 3.085223 12 H 2.105786 2.705685 3.563520 3.378357 2.389919 13 H 3.398259 4.681604 5.430791 5.261391 4.736087 14 H 4.191759 5.592205 5.955805 6.354028 5.863587 15 H 3.979234 5.002539 4.901277 5.952452 5.321347 16 C 3.521479 3.964722 3.354827 4.748201 4.610266 17 H 3.340017 3.355999 2.535137 4.093313 3.992888 18 H 4.198339 4.613981 3.997818 5.516120 5.062592 19 H 4.293869 4.745251 4.087555 5.378376 5.510150 20 H 2.374116 3.424555 3.364111 3.957815 4.287351 11 12 13 14 15 11 H 0.000000 12 H 3.031968 0.000000 13 H 3.726354 2.490219 0.000000 14 H 4.245447 4.092289 2.361740 0.000000 15 H 4.127551 4.464773 4.091129 2.488718 0.000000 16 C 3.432255 5.001156 5.593291 4.681136 2.704284 17 H 3.375692 4.898901 5.956623 5.430010 3.561703 18 H 4.294779 5.320210 5.862885 4.734088 2.388110 19 H 3.963936 5.951184 6.356394 5.262187 3.377666 20 H 1.757100 4.127836 4.250925 3.729467 3.031986 16 17 18 19 20 16 C 0.000000 17 H 1.098970 0.000000 18 H 1.095416 1.768755 0.000000 19 H 1.098932 1.759763 1.779396 0.000000 20 H 2.187889 2.627033 3.084984 2.497349 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): 2.1309135 1.9731064 1.0821206 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 347.8760226049 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-13362/557159/Gau-28195.chk" B after Tr= -0.001307 -0.001021 -0.002069 Rot= 1.000000 -0.000091 0.000049 0.000026 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) = -311.994896444 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.022446028 0.013548184 0.009524004 2 6 0.000110448 -0.001476770 -0.001379929 3 6 0.002242653 -0.000798683 -0.000397967 4 6 -0.001641748 0.001432440 0.001044706 5 6 -0.001898618 -0.000322714 -0.000641932 6 6 0.023606607 -0.012758027 -0.007577916 7 6 -0.000066819 0.000081938 0.000089707 8 1 -0.000049461 0.000074929 0.000044211 9 1 -0.000003740 0.000004958 -0.000046799 10 1 0.000014953 0.000007181 -0.000008314 11 1 -0.002413002 0.001388120 0.000488843 12 1 -0.000137151 -0.000096741 0.000173294 13 1 0.000127702 0.000182360 -0.000082864 14 1 0.000055016 0.000221834 -0.000053629 15 1 0.000063551 -0.000211312 0.000100162 16 6 0.000132384 -0.000034450 0.000011345 17 1 0.000093461 -0.000010355 -0.000015196 18 1 -0.000002888 0.000019234 -0.000000613 19 1 -0.000018199 0.000013843 -0.000041333 20 1 0.002230879 -0.001265970 -0.001229781 ------------------------------------------------------------------- Cartesian Forces: Max 0.023606607 RMS 0.005150731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023081501 RMS 0.002658864 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 --- 0.00100 0.00149 0.00356 0.00921 0.01899 Eigenvalues --- 0.02209 0.02420 0.02473 0.03023 0.03337 Eigenvalues --- 0.03508 0.05931 0.06792 0.06807 0.06869 Eigenvalues --- 0.07125 0.09472 0.11932 0.12331 0.14125 Eigenvalues --- 0.14302 0.15192 0.15736 0.15790 0.15977 Eigenvalues --- 0.16209 0.16330 0.16502 0.17199 0.20641 Eigenvalues --- 0.21300 0.21888 0.23245 0.27618 0.28880 Eigenvalues --- 0.29907 0.33980 0.34007 0.34071 0.34132 Eigenvalues --- 0.34261 0.34459 0.34537 0.34900 0.35086 Eigenvalues --- 0.35183 0.35295 0.36240 0.41769 0.45420 Eigenvalues --- 0.53418 0.58034 0.622161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.46008785D-04 EMin= 1.00451447D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01944640 RMS(Int)= 0.00021950 Iteration 2 RMS(Cart)= 0.00037842 RMS(Int)= 0.00006371 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006371 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56759 -0.00110 0.00000 -0.00785 -0.00785 2.55974 R2 4.82447 0.02308 0.00000 0.00000 0.00000 4.82447 R3 2.84624 -0.00016 0.00000 -0.00106 -0.00106 2.84517 R4 2.03226 0.00130 0.00000 -0.00012 -0.00012 2.03214 R5 2.72169 0.00080 0.00000 0.00801 0.00800 2.72969 R6 2.06698 0.00007 0.00000 -0.00002 -0.00002 2.06696 R7 2.59239 -0.00186 0.00000 -0.01008 -0.01010 2.58229 R8 2.05964 0.00008 0.00000 0.00023 0.00023 2.05987 R9 2.72153 0.00080 0.00000 0.00753 0.00752 2.72905 R10 2.05964 0.00008 0.00000 0.00025 0.00025 2.05988 R11 2.56755 -0.00110 0.00000 -0.00762 -0.00762 2.55993 R12 2.06693 0.00007 0.00000 -0.00015 -0.00015 2.06679 R13 2.84615 -0.00017 0.00000 -0.00122 -0.00122 2.84493 R14 2.03242 0.00129 0.00000 0.00033 0.00033 2.03275 R15 2.07673 0.00003 0.00000 0.00031 0.00031 2.07704 R16 2.07669 0.00004 0.00000 -0.00009 -0.00009 2.07660 R17 2.07003 -0.00001 0.00000 -0.00001 -0.00001 2.07002 R18 2.07675 0.00003 0.00000 0.00038 0.00038 2.07713 R19 2.07004 -0.00001 0.00000 -0.00002 -0.00002 2.07002 R20 2.07668 0.00004 0.00000 -0.00006 -0.00006 2.07662 A1 2.14429 0.00026 0.00000 0.00400 0.00377 2.14806 A2 2.07502 -0.00004 0.00000 0.00705 0.00683 2.08184 A3 2.00464 0.00011 0.00000 0.00173 0.00148 2.00612 A4 2.20585 0.00084 0.00000 0.00063 0.00059 2.20644 A5 2.05741 -0.00043 0.00000 0.00081 0.00081 2.05821 A6 2.00656 -0.00032 0.00000 0.00009 0.00008 2.00664 A7 2.16172 0.00241 0.00000 -0.00526 -0.00533 2.15639 A8 2.04943 -0.00113 0.00000 0.00190 0.00190 2.05133 A9 2.04212 -0.00109 0.00000 0.00624 0.00624 2.04836 A10 2.16129 0.00241 0.00000 -0.00655 -0.00663 2.15466 A11 2.04225 -0.00109 0.00000 0.00668 0.00667 2.04892 A12 2.05002 -0.00113 0.00000 0.00345 0.00344 2.05346 A13 2.20415 0.00085 0.00000 -0.00381 -0.00385 2.20030 A14 2.00753 -0.00033 0.00000 0.00256 0.00256 2.01008 A15 2.05819 -0.00043 0.00000 0.00299 0.00298 2.06117 A16 2.14487 0.00025 0.00000 0.00519 0.00498 2.14986 A17 2.07381 -0.00002 0.00000 0.00376 0.00354 2.07736 A18 2.00512 0.00010 0.00000 0.00315 0.00293 2.00806 A19 1.93920 -0.00015 0.00000 -0.00060 -0.00060 1.93860 A20 1.94960 0.00004 0.00000 0.00036 0.00036 1.94995 A21 1.94792 0.00003 0.00000 0.00011 0.00011 1.94803 A22 1.85683 0.00004 0.00000 -0.00003 -0.00003 1.85679 A23 1.87493 0.00006 0.00000 0.00033 0.00033 1.87525 A24 1.89131 -0.00000 0.00000 -0.00016 -0.00016 1.89114 A25 1.93902 -0.00014 0.00000 -0.00099 -0.00099 1.93803 A26 1.94803 0.00002 0.00000 0.00062 0.00062 1.94866 A27 1.94971 0.00003 0.00000 0.00018 0.00018 1.94989 A28 1.87485 0.00005 0.00000 0.00037 0.00038 1.87522 A29 1.85678 0.00003 0.00000 -0.00013 -0.00013 1.85665 A30 1.89137 0.00000 0.00000 -0.00007 -0.00007 1.89131 D1 2.91639 0.00082 0.00000 0.01456 0.01452 2.93091 D2 -0.04063 0.00022 0.00000 0.00411 0.00406 -0.03657 D3 -0.60708 0.00187 0.00000 0.05456 0.05461 -0.55248 D4 2.71907 0.00128 0.00000 0.04411 0.04415 2.76323 D5 -2.26557 0.00050 0.00000 0.02655 0.02655 -2.23903 D6 -0.17344 0.00049 0.00000 0.02678 0.02677 -0.14668 D7 1.94722 0.00053 0.00000 0.02726 0.02725 1.97448 D8 1.24386 -0.00049 0.00000 -0.01302 -0.01301 1.23085 D9 -2.94719 -0.00050 0.00000 -0.01280 -0.01279 -2.95998 D10 -0.82652 -0.00046 0.00000 -0.01231 -0.01230 -0.83883 D11 -0.75836 0.00035 0.00000 -0.02367 -0.02367 -0.78203 D12 2.65193 -0.00029 0.00000 -0.03737 -0.03736 2.61457 D13 2.20333 0.00091 0.00000 -0.01342 -0.01342 2.18991 D14 -0.66958 0.00027 0.00000 -0.02711 -0.02711 -0.69668 D15 0.00177 0.00000 0.00000 0.00369 0.00369 0.00546 D16 -2.87352 -0.00063 0.00000 -0.01277 -0.01279 -2.88631 D17 2.87571 0.00063 0.00000 0.01673 0.01675 2.89245 D18 0.00041 0.00000 0.00000 0.00027 0.00027 0.00068 D19 0.75832 -0.00034 0.00000 0.02458 0.02457 0.78289 D20 -2.20386 -0.00090 0.00000 0.01259 0.01259 -2.19127 D21 -2.65067 0.00030 0.00000 0.04155 0.04153 -2.60913 D22 0.67034 -0.00026 0.00000 0.02956 0.02955 0.69990 D23 -2.91808 -0.00081 0.00000 -0.01795 -0.01793 -2.93601 D24 0.60575 -0.00186 0.00000 -0.05604 -0.05605 0.54969 D25 0.03946 -0.00022 0.00000 -0.00571 -0.00570 0.03376 D26 -2.71990 -0.00127 0.00000 -0.04381 -0.04382 -2.76373 D27 2.26710 -0.00050 0.00000 -0.02559 -0.02560 2.24150 D28 -1.94559 -0.00053 0.00000 -0.02579 -0.02580 -1.97139 D29 0.17483 -0.00049 0.00000 -0.02567 -0.02568 0.14915 D30 -1.24301 0.00048 0.00000 0.01124 0.01125 -1.23176 D31 0.82748 0.00045 0.00000 0.01103 0.01104 0.83853 D32 2.94790 0.00050 0.00000 0.01116 0.01117 2.95907 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.059601 0.001800 NO RMS Displacement 0.019356 0.001200 NO Predicted change in Energy=-2.276262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424607 0.120291 0.241010 2 6 0 -0.066350 0.343187 1.528175 3 6 0 1.259159 0.660133 2.006846 4 6 0 2.387212 0.009183 1.593253 5 6 0 2.378063 -1.063579 0.626466 6 6 0 1.688832 -1.080455 -0.539627 7 6 0 1.516281 -2.319749 -1.376778 8 1 0 0.457683 -2.488352 -1.619705 9 1 0 2.045566 -2.239291 -2.336434 10 1 0 1.879890 -3.212262 -0.856077 11 1 0 1.516023 -0.153435 -1.057187 12 1 0 2.856156 -1.990520 0.955675 13 1 0 3.292855 0.150992 2.183078 14 1 0 1.337494 1.280148 2.899946 15 1 0 -0.798489 0.120328 2.309634 16 6 0 -1.757587 -0.458708 -0.152389 17 1 0 -1.631257 -1.318132 -0.825893 18 1 0 -2.320972 -0.805713 0.720596 19 1 0 -2.374231 0.271724 -0.694423 20 1 0 0.096783 0.634307 -0.546607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354557 0.000000 3 C 2.498935 1.444492 0.000000 4 C 3.122056 2.477047 1.366491 0.000000 5 C 3.066771 2.960950 2.475597 1.444154 0.000000 6 C 2.553000 3.063205 3.114289 2.494839 1.354658 7 C 3.512560 4.246728 4.516052 3.873439 2.516667 8 H 3.323510 4.266307 4.869004 4.503761 3.280720 9 H 4.279322 5.105348 5.281021 4.540352 3.204938 10 H 4.197644 4.702524 4.855624 4.078517 2.657621 11 H 2.350806 3.071585 3.180594 2.794682 2.099086 12 H 3.966066 3.783515 3.268230 2.150634 1.093696 13 H 4.194293 3.427842 2.103854 1.090043 2.176021 14 H 3.394143 2.174955 1.090037 2.103498 3.427033 15 H 2.102140 1.093788 2.148717 3.267146 3.784861 16 C 1.505602 2.515475 3.874901 4.521675 4.251598 17 H 2.159478 3.278803 4.504715 4.874641 4.271861 18 H 2.164182 2.656214 4.076823 4.857219 4.707046 19 H 2.167718 3.204897 4.544144 5.289020 5.109998 20 H 1.075361 2.101448 2.805692 3.196223 3.076224 6 7 8 9 10 6 C 0.000000 7 C 1.505471 0.000000 8 H 2.159738 1.099123 0.000000 9 H 2.167642 1.098888 1.759859 0.000000 10 H 2.163619 1.095408 1.769137 1.779207 0.000000 11 H 1.075684 2.189761 2.624566 2.503534 3.086951 12 H 2.103995 2.709980 3.554306 3.399548 2.393365 13 H 3.391530 4.683305 5.428213 5.262620 4.748096 14 H 4.186472 5.592994 5.950034 6.348818 5.880787 15 H 3.968241 4.990167 4.880870 5.936531 5.319925 16 C 3.523396 3.959901 3.343635 4.733339 4.616110 17 H 3.340873 3.348688 2.522543 4.080355 3.989586 18 H 4.212146 4.627720 4.003649 5.519713 5.091622 19 H 4.284954 4.724132 4.061269 5.341910 5.501076 20 H 2.339887 3.380917 3.321564 3.906251 4.251039 11 12 13 14 15 11 H 0.000000 12 H 3.036850 0.000000 13 H 3.707982 2.506651 0.000000 14 H 4.212593 4.096803 2.369036 0.000000 15 H 4.094801 4.432303 4.093416 2.501214 0.000000 16 C 3.410039 4.986068 5.597598 4.681868 2.704942 17 H 3.363835 4.874728 5.954756 5.426455 3.548831 18 H 4.278844 5.316172 5.879557 4.741809 2.387582 19 H 3.930195 5.932750 6.356922 5.264343 3.395622 20 H 1.701608 4.093984 4.230798 3.719570 3.037072 16 17 18 19 20 16 C 0.000000 17 H 1.099171 0.000000 18 H 1.095407 1.769154 0.000000 19 H 1.098900 1.759811 1.779321 0.000000 20 H 2.188327 2.622240 3.086260 2.501845 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): 2.1299847 1.9821302 1.0845582 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 348.2401461072 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-13362/557159/Gau-28195.chk" B after Tr= 0.001197 -0.001185 0.003109 Rot= 1.000000 -0.000535 0.000283 0.000121 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) = -311.995117907 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -0.023558670 0.013310988 0.008253484 2 6 0.000262548 0.000075325 0.000503038 3 6 -0.000381061 0.000035488 0.000104358 4 6 0.000220032 -0.000294035 -0.000065677 5 6 0.000155430 0.000171404 0.000282533 6 6 0.023417670 -0.013362840 -0.008887260 7 6 -0.000130706 -0.000065468 0.000001275 8 1 0.000015547 0.000011704 -0.000001768 9 1 0.000025816 0.000034672 0.000022056 10 1 0.000001594 0.000006292 0.000000461 11 1 -0.000067769 0.000060274 -0.000053924 12 1 0.000021083 -0.000026821 -0.000008016 13 1 0.000012992 0.000011953 -0.000041012 14 1 -0.000011019 0.000062123 -0.000042680 15 1 -0.000028249 0.000039824 0.000026764 16 6 -0.000024777 -0.000120357 -0.000062310 17 1 -0.000001251 0.000017781 0.000011634 18 1 0.000006935 0.000009073 0.000002852 19 1 0.000013724 0.000020001 0.000017996 20 1 0.000050130 0.000002620 -0.000063804 ------------------------------------------------------------------- Cartesian Forces: Max 0.023558670 RMS 0.005175393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027447352 RMS 0.003076406 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= -2.21D-04 DEPred=-2.28D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.6834D+00 4.5423D-01 Trust test= 9.73D-01 RLast= 1.51D-01 DXMaxT set to 1.60D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00149 0.00356 0.00952 0.01896 Eigenvalues --- 0.02188 0.02410 0.02468 0.03033 0.03315 Eigenvalues --- 0.03507 0.05938 0.06791 0.06810 0.06867 Eigenvalues --- 0.07129 0.09443 0.11936 0.12360 0.14134 Eigenvalues --- 0.14314 0.15197 0.15738 0.15806 0.15980 Eigenvalues --- 0.16217 0.16334 0.16513 0.17247 0.20637 Eigenvalues --- 0.21275 0.21841 0.23203 0.27632 0.28885 Eigenvalues --- 0.29905 0.33981 0.34008 0.34071 0.34136 Eigenvalues --- 0.34260 0.34459 0.34539 0.34902 0.35087 Eigenvalues --- 0.35183 0.35294 0.36324 0.42014 0.45383 Eigenvalues --- 0.53586 0.58170 0.622491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.97561812D-06 EMin= 1.00436502D-03 Quartic linear search produced a step of -0.01362. Iteration 1 RMS(Cart)= 0.00169534 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55974 0.00038 0.00011 0.00093 0.00103 2.56077 R2 4.82447 0.02745 -0.00000 0.00000 -0.00000 4.82447 R3 2.84517 0.00004 0.00001 0.00006 0.00007 2.84525 R4 2.03214 0.00007 0.00000 0.00005 0.00006 2.03219 R5 2.72969 0.00032 -0.00011 -0.00044 -0.00055 2.72914 R6 2.06696 0.00003 0.00000 0.00005 0.00005 2.06701 R7 2.58229 0.00115 0.00014 0.00064 0.00077 2.58307 R8 2.05987 -0.00000 -0.00000 0.00000 -0.00000 2.05987 R9 2.72905 0.00036 -0.00010 -0.00037 -0.00047 2.72859 R10 2.05988 -0.00001 -0.00000 -0.00002 -0.00003 2.05986 R11 2.55993 0.00018 0.00010 0.00054 0.00065 2.56058 R12 2.06679 0.00003 0.00000 0.00010 0.00010 2.06689 R13 2.84493 0.00001 0.00002 -0.00004 -0.00003 2.84490 R14 2.03275 0.00009 -0.00000 0.00023 0.00022 2.03297 R15 2.07704 -0.00002 -0.00000 -0.00009 -0.00009 2.07695 R16 2.07660 -0.00000 0.00000 0.00004 0.00004 2.07664 R17 2.07002 -0.00000 0.00000 -0.00003 -0.00003 2.06999 R18 2.07713 -0.00002 -0.00001 -0.00008 -0.00008 2.07705 R19 2.07002 -0.00000 0.00000 -0.00001 -0.00001 2.07001 R20 2.07662 -0.00000 0.00000 0.00001 0.00002 2.07664 A1 2.14806 0.00003 -0.00005 0.00000 -0.00005 2.14801 A2 2.08184 -0.00001 -0.00009 0.00005 -0.00004 2.08180 A3 2.00612 -0.00001 -0.00002 0.00022 0.00021 2.00633 A4 2.20644 0.00106 -0.00001 -0.00001 -0.00001 2.20642 A5 2.05821 -0.00048 -0.00001 -0.00006 -0.00007 2.05815 A6 2.00664 -0.00054 -0.00000 0.00022 0.00021 2.00686 A7 2.15639 0.00236 0.00007 0.00022 0.00029 2.15668 A8 2.05133 -0.00116 -0.00003 -0.00003 -0.00006 2.05128 A9 2.04836 -0.00117 -0.00009 0.00010 0.00001 2.04837 A10 2.15466 0.00238 0.00009 0.00013 0.00022 2.15488 A11 2.04892 -0.00119 -0.00009 0.00015 0.00006 2.04898 A12 2.05346 -0.00116 -0.00005 0.00000 -0.00005 2.05342 A13 2.20030 0.00111 0.00005 0.00015 0.00020 2.20050 A14 2.01008 -0.00054 -0.00003 0.00016 0.00013 2.01021 A15 2.06117 -0.00052 -0.00004 -0.00034 -0.00038 2.06079 A16 2.14986 0.00005 -0.00007 0.00018 0.00012 2.14997 A17 2.07736 0.00001 -0.00005 0.00024 0.00020 2.07755 A18 2.00806 -0.00004 -0.00004 -0.00011 -0.00015 2.00791 A19 1.93860 0.00001 0.00001 -0.00003 -0.00002 1.93858 A20 1.94995 -0.00007 -0.00000 -0.00039 -0.00040 1.94956 A21 1.94803 0.00001 -0.00000 0.00008 0.00008 1.94810 A22 1.85679 0.00003 0.00000 0.00012 0.00012 1.85691 A23 1.87525 0.00001 -0.00000 0.00028 0.00027 1.87553 A24 1.89114 0.00002 0.00000 -0.00003 -0.00003 1.89112 A25 1.93803 0.00001 0.00001 0.00005 0.00006 1.93809 A26 1.94866 -0.00001 -0.00001 -0.00012 -0.00013 1.94853 A27 1.94989 -0.00004 -0.00000 -0.00012 -0.00012 1.94977 A28 1.87522 0.00001 -0.00001 0.00010 0.00010 1.87532 A29 1.85665 0.00002 0.00000 0.00014 0.00014 1.85679 A30 1.89131 0.00001 0.00000 -0.00003 -0.00003 1.89127 D1 2.93091 0.00011 -0.00020 -0.00064 -0.00084 2.93007 D2 -0.03657 -0.00018 -0.00006 -0.00177 -0.00182 -0.03840 D3 -0.55248 0.00015 -0.00074 0.00036 -0.00039 -0.55287 D4 2.76323 -0.00014 -0.00060 -0.00077 -0.00138 2.76185 D5 -2.23903 0.00001 -0.00036 -0.00035 -0.00071 -2.23974 D6 -0.14668 0.00002 -0.00036 -0.00027 -0.00063 -0.14731 D7 1.97448 0.00000 -0.00037 -0.00048 -0.00085 1.97363 D8 1.23085 -0.00002 0.00018 -0.00128 -0.00110 1.22975 D9 -2.95998 -0.00001 0.00017 -0.00119 -0.00102 -2.96100 D10 -0.83883 -0.00003 0.00017 -0.00141 -0.00124 -0.84007 D11 -0.78203 -0.00040 0.00032 0.00069 0.00101 -0.78102 D12 2.61457 -0.00034 0.00051 -0.00062 -0.00011 2.61446 D13 2.18991 -0.00012 0.00018 0.00177 0.00195 2.19186 D14 -0.69668 -0.00006 0.00037 0.00046 0.00083 -0.69585 D15 0.00546 0.00003 -0.00005 0.00071 0.00066 0.00612 D16 -2.88631 0.00009 0.00017 -0.00059 -0.00042 -2.88673 D17 2.89245 -0.00004 -0.00023 0.00200 0.00177 2.89422 D18 0.00068 0.00002 -0.00000 0.00069 0.00069 0.00137 D19 0.78289 0.00041 -0.00033 -0.00077 -0.00111 0.78178 D20 -2.19127 0.00014 -0.00017 -0.00055 -0.00072 -2.19199 D21 -2.60913 0.00035 -0.00057 0.00055 -0.00001 -2.60914 D22 0.69990 0.00008 -0.00040 0.00078 0.00038 0.70027 D23 -2.93601 -0.00010 0.00024 0.00126 0.00150 -2.93450 D24 0.54969 -0.00013 0.00076 0.00019 0.00095 0.55064 D25 0.03376 0.00018 0.00008 0.00107 0.00115 0.03491 D26 -2.76373 0.00014 0.00060 0.00000 0.00060 -2.76313 D27 2.24150 -0.00001 0.00035 0.00335 0.00370 2.24521 D28 -1.97139 -0.00001 0.00035 0.00323 0.00358 -1.96781 D29 0.14915 -0.00003 0.00035 0.00297 0.00332 0.15247 D30 -1.23176 0.00004 -0.00015 0.00445 0.00429 -1.22747 D31 0.83853 0.00004 -0.00015 0.00432 0.00417 0.84270 D32 2.95907 0.00002 -0.00015 0.00406 0.00391 2.96298 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007859 0.001800 NO RMS Displacement 0.001695 0.001200 NO Predicted change in Energy=-1.041903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424614 0.119776 0.240995 2 6 0 -0.066367 0.343517 1.528591 3 6 0 1.258976 0.659900 2.007213 4 6 0 2.387377 0.008688 1.593628 5 6 0 2.378706 -1.063262 0.626307 6 6 0 1.689210 -1.080039 -0.540030 7 6 0 1.515763 -2.319349 -1.376947 8 1 0 0.457472 -2.485190 -1.622879 9 1 0 2.048145 -2.240455 -2.335044 10 1 0 1.875731 -3.212516 -0.854875 11 1 0 1.516358 -0.152992 -1.057772 12 1 0 2.857067 -1.990361 0.954858 13 1 0 3.293042 0.150605 2.183368 14 1 0 1.337458 1.280638 2.899796 15 1 0 -0.799235 0.122600 2.309957 16 6 0 -1.757525 -0.459645 -0.152157 17 1 0 -1.631136 -1.318958 -0.825721 18 1 0 -2.320532 -0.806777 0.721013 19 1 0 -2.374490 0.270761 -0.693877 20 1 0 0.097098 0.633156 -0.546865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355103 0.000000 3 C 2.499148 1.444200 0.000000 4 C 3.122379 2.477337 1.366901 0.000000 5 C 3.067026 2.961676 2.475881 1.443906 0.000000 6 C 2.553000 3.063944 3.114633 2.495047 1.355001 7 C 3.511714 4.246898 4.516017 3.873472 2.517032 8 H 3.322342 4.267055 4.869454 4.504429 3.282051 9 H 4.280328 5.106442 5.281103 4.539624 3.203849 10 H 4.194841 4.700854 4.854642 4.078370 2.658228 11 H 2.351291 3.072591 3.181380 2.795486 2.099609 12 H 3.966322 3.784524 3.268827 2.150543 1.093750 13 H 4.194607 3.428057 2.104243 1.090029 2.175758 14 H 3.394366 2.174655 1.090036 2.103868 3.427363 15 H 2.102606 1.093815 2.148622 3.268118 3.786853 16 C 1.505639 2.515949 3.874989 4.521870 4.251913 17 H 2.159522 3.279499 4.504903 4.874868 4.272305 18 H 2.164121 2.656429 4.076559 4.857041 4.707185 19 H 2.167671 3.205011 4.544161 5.289304 5.110320 20 H 1.075391 2.101935 2.806064 3.196412 3.075695 6 7 8 9 10 6 C 0.000000 7 C 1.505458 0.000000 8 H 2.159674 1.099075 0.000000 9 H 2.167366 1.098910 1.759919 0.000000 10 H 2.163649 1.095392 1.769262 1.779193 0.000000 11 H 1.075802 2.189743 2.622924 2.504340 3.087232 12 H 2.104107 2.710101 3.556352 3.397110 2.394121 13 H 3.391704 4.683507 5.429124 5.261462 4.748713 14 H 4.186756 5.593052 5.950666 6.348757 5.880113 15 H 3.970028 4.991552 4.883348 5.938656 5.319267 16 C 3.523537 3.958917 3.342465 4.734913 4.612229 17 H 3.341167 3.347776 2.521476 4.082195 3.985539 18 H 4.212236 4.626713 4.003525 5.520893 5.087202 19 H 4.285089 4.723274 4.059350 5.344093 5.497592 20 H 2.338783 3.379191 3.318397 3.906637 4.248246 11 12 13 14 15 11 H 0.000000 12 H 3.037121 0.000000 13 H 3.708607 2.506601 0.000000 14 H 4.213033 4.097735 2.369505 0.000000 15 H 4.096281 4.435024 4.094330 2.500884 0.000000 16 C 3.410643 4.986284 5.597795 4.682086 2.705427 17 H 3.364527 4.874957 5.954978 5.426779 3.550018 18 H 4.279396 5.316304 5.879394 4.741865 2.388059 19 H 3.930736 5.932975 6.357193 5.264304 3.395055 20 H 1.700986 4.093341 4.230968 3.719838 3.037353 16 17 18 19 20 16 C 0.000000 17 H 1.099127 0.000000 18 H 1.095401 1.769176 0.000000 19 H 1.098908 1.759876 1.779301 0.000000 20 H 2.188523 2.622079 3.086398 2.502337 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): 2.1295631 1.9822727 1.0844793 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 348.2194220050 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-13362/557159/Gau-28195.chk" B after Tr= -0.000046 -0.000182 0.000261 Rot= 1.000000 -0.000043 -0.000023 -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) = -311.995118996 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 -0.023368737 0.013286801 0.008633667 2 6 0.000047590 0.000011688 0.000021223 3 6 -0.000032729 -0.000020307 -0.000004758 4 6 0.000006398 -0.000028830 -0.000016113 5 6 -0.000013459 0.000034238 0.000044459 6 6 0.023390967 -0.013276072 -0.008633493 7 6 -0.000022083 -0.000014901 -0.000019313 8 1 0.000004525 0.000002099 0.000005115 9 1 0.000002961 0.000006495 0.000001429 10 1 0.000000323 0.000002962 0.000001023 11 1 -0.000010411 0.000003322 -0.000005058 12 1 0.000006203 -0.000002398 -0.000004645 13 1 -0.000003575 0.000007972 -0.000002812 14 1 0.000000425 0.000000973 -0.000003676 15 1 -0.000004701 0.000005135 0.000004054 16 6 -0.000009940 -0.000028516 -0.000011788 17 1 0.000004307 0.000004070 0.000000936 18 1 -0.000000143 0.000001337 -0.000000964 19 1 0.000005851 0.000005839 0.000003788 20 1 -0.000003772 -0.000001906 -0.000013075 ------------------------------------------------------------------- Cartesian Forces: Max 0.023390967 RMS 0.005156093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027410842 RMS 0.003071210 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= -1.09D-06 DEPred=-1.04D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 2.6834D+00 3.2895D-02 Trust test= 1.05D+00 RLast= 1.10D-02 DXMaxT set to 1.60D+00 ITU= 1 1 0 Eigenvalues --- 0.00101 0.00151 0.00359 0.00956 0.01893 Eigenvalues --- 0.02158 0.02412 0.02501 0.02986 0.03234 Eigenvalues --- 0.03506 0.05915 0.06787 0.06811 0.06869 Eigenvalues --- 0.07139 0.09437 0.11941 0.12348 0.14163 Eigenvalues --- 0.14308 0.15173 0.15732 0.15798 0.15972 Eigenvalues --- 0.16215 0.16334 0.16512 0.17340 0.20637 Eigenvalues --- 0.21166 0.21851 0.23150 0.27667 0.28893 Eigenvalues --- 0.29910 0.33979 0.34007 0.34071 0.34131 Eigenvalues --- 0.34260 0.34459 0.34539 0.34895 0.35086 Eigenvalues --- 0.35184 0.35296 0.36242 0.40838 0.44676 Eigenvalues --- 0.54031 0.58262 0.624611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.20503598D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90506 0.09494 Iteration 1 RMS(Cart)= 0.00053977 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56077 -0.00010 -0.00010 0.00015 0.00005 2.56083 R2 4.82447 0.02741 0.00000 0.00000 0.00000 4.82447 R3 2.84525 0.00001 -0.00001 0.00003 0.00002 2.84527 R4 2.03219 0.00001 -0.00001 0.00003 0.00003 2.03222 R5 2.72914 0.00041 0.00005 -0.00016 -0.00011 2.72904 R6 2.06701 0.00001 -0.00000 0.00002 0.00001 2.06702 R7 2.58307 0.00081 -0.00007 0.00009 0.00002 2.58308 R8 2.05987 -0.00000 0.00000 -0.00001 -0.00001 2.05986 R9 2.72859 0.00042 0.00004 -0.00012 -0.00007 2.72851 R10 2.05986 -0.00000 0.00000 -0.00001 -0.00001 2.05985 R11 2.56058 -0.00011 -0.00006 0.00011 0.00005 2.56063 R12 2.06689 0.00000 -0.00001 0.00002 0.00001 2.06690 R13 2.84490 0.00001 0.00000 0.00004 0.00005 2.84495 R14 2.03297 0.00001 -0.00002 0.00002 -0.00000 2.03297 R15 2.07695 -0.00001 0.00001 -0.00003 -0.00002 2.07693 R16 2.07664 0.00000 -0.00000 0.00000 -0.00000 2.07664 R17 2.06999 -0.00000 0.00000 -0.00001 -0.00000 2.06999 R18 2.07705 -0.00000 0.00001 -0.00003 -0.00002 2.07703 R19 2.07001 -0.00000 0.00000 -0.00001 -0.00001 2.07000 R20 2.07664 -0.00000 -0.00000 0.00000 0.00000 2.07664 A1 2.14801 0.00001 0.00000 0.00005 0.00005 2.14807 A2 2.08180 0.00000 0.00000 -0.00000 0.00000 2.08180 A3 2.00633 -0.00002 -0.00002 -0.00001 -0.00003 2.00630 A4 2.20642 0.00112 0.00000 -0.00008 -0.00008 2.20635 A5 2.05815 -0.00051 0.00001 0.00001 0.00002 2.05816 A6 2.00686 -0.00056 -0.00002 0.00009 0.00007 2.00692 A7 2.15668 0.00236 -0.00003 0.00004 0.00001 2.15669 A8 2.05128 -0.00114 0.00001 0.00003 0.00003 2.05131 A9 2.04837 -0.00120 -0.00000 0.00001 0.00001 2.04838 A10 2.15488 0.00236 -0.00002 0.00006 0.00003 2.15491 A11 2.04898 -0.00121 -0.00001 -0.00003 -0.00004 2.04894 A12 2.05342 -0.00113 0.00000 0.00002 0.00002 2.05344 A13 2.20050 0.00111 -0.00002 0.00012 0.00009 2.20059 A14 2.01021 -0.00055 -0.00001 0.00003 0.00002 2.01023 A15 2.06079 -0.00051 0.00004 -0.00011 -0.00008 2.06071 A16 2.14997 0.00003 -0.00001 0.00010 0.00008 2.15006 A17 2.07755 -0.00001 -0.00002 0.00009 0.00008 2.07763 A18 2.00791 -0.00002 0.00001 -0.00012 -0.00011 2.00780 A19 1.93858 -0.00000 0.00000 -0.00004 -0.00004 1.93854 A20 1.94956 -0.00001 0.00004 -0.00008 -0.00005 1.94951 A21 1.94810 -0.00000 -0.00001 0.00001 0.00000 1.94810 A22 1.85691 0.00001 -0.00001 0.00005 0.00004 1.85695 A23 1.87553 0.00000 -0.00003 0.00003 0.00001 1.87553 A24 1.89112 0.00000 0.00000 0.00004 0.00004 1.89116 A25 1.93809 -0.00000 -0.00001 -0.00002 -0.00003 1.93806 A26 1.94853 0.00000 0.00001 -0.00001 0.00000 1.94854 A27 1.94977 -0.00001 0.00001 -0.00009 -0.00008 1.94969 A28 1.87532 0.00000 -0.00001 0.00008 0.00007 1.87539 A29 1.85679 0.00001 -0.00001 0.00005 0.00004 1.85683 A30 1.89127 0.00000 0.00000 0.00000 0.00000 1.89128 D1 2.93007 0.00013 0.00008 -0.00025 -0.00017 2.92990 D2 -0.03840 -0.00015 0.00017 -0.00041 -0.00024 -0.03864 D3 -0.55287 0.00013 0.00004 -0.00012 -0.00008 -0.55295 D4 2.76185 -0.00015 0.00013 -0.00028 -0.00015 2.76170 D5 -2.23974 0.00000 0.00007 -0.00076 -0.00070 -2.24044 D6 -0.14731 0.00001 0.00006 -0.00069 -0.00063 -0.14794 D7 1.97363 0.00000 0.00008 -0.00076 -0.00068 1.97295 D8 1.22975 -0.00001 0.00010 -0.00089 -0.00079 1.22896 D9 -2.96100 -0.00000 0.00010 -0.00082 -0.00072 -2.96172 D10 -0.84007 -0.00001 0.00012 -0.00089 -0.00077 -0.84083 D11 -0.78102 -0.00044 -0.00010 0.00023 0.00013 -0.78088 D12 2.61446 -0.00032 0.00001 -0.00012 -0.00011 2.61435 D13 2.19186 -0.00017 -0.00019 0.00038 0.00019 2.19205 D14 -0.69585 -0.00005 -0.00008 0.00003 -0.00005 -0.69590 D15 0.00612 0.00000 -0.00006 -0.00022 -0.00029 0.00583 D16 -2.88673 0.00011 0.00004 -0.00042 -0.00038 -2.88711 D17 2.89422 -0.00011 -0.00017 0.00012 -0.00004 2.89418 D18 0.00137 -0.00000 -0.00007 -0.00007 -0.00014 0.00124 D19 0.78178 0.00044 0.00011 -0.00007 0.00004 0.78182 D20 -2.19199 0.00016 0.00007 -0.00028 -0.00021 -2.19221 D21 -2.60914 0.00032 0.00000 0.00012 0.00012 -2.60902 D22 0.70027 0.00004 -0.00004 -0.00009 -0.00013 0.70014 D23 -2.93450 -0.00014 -0.00014 0.00024 0.00010 -2.93441 D24 0.55064 -0.00015 -0.00009 0.00003 -0.00006 0.55059 D25 0.03491 0.00015 -0.00011 0.00048 0.00037 0.03528 D26 -2.76313 0.00014 -0.00006 0.00027 0.00021 -2.76291 D27 2.24521 -0.00000 -0.00035 -0.00052 -0.00087 2.24434 D28 -1.96781 -0.00000 -0.00034 -0.00053 -0.00087 -1.96868 D29 0.15247 -0.00001 -0.00032 -0.00053 -0.00085 0.15162 D30 -1.22747 0.00000 -0.00041 -0.00028 -0.00068 -1.22815 D31 0.84270 0.00000 -0.00040 -0.00029 -0.00069 0.84201 D32 2.96298 0.00000 -0.00037 -0.00030 -0.00067 2.96231 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.425414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424533 0.119979 0.241018 2 6 0 -0.066401 0.343556 1.528704 3 6 0 1.258890 0.659826 2.007377 4 6 0 2.387307 0.008719 1.593645 5 6 0 2.378662 -1.063217 0.626364 6 6 0 1.689105 -1.080194 -0.539962 7 6 0 1.515624 -2.319584 -1.376799 8 1 0 0.457224 -2.485906 -1.621892 9 1 0 2.047233 -2.240346 -2.335294 10 1 0 1.876423 -3.212590 -0.855032 11 1 0 1.516011 -0.153252 -1.057809 12 1 0 2.857357 -1.990196 0.954780 13 1 0 3.293036 0.150826 2.183232 14 1 0 1.337409 1.280548 2.899963 15 1 0 -0.799369 0.122630 2.309984 16 6 0 -1.757324 -0.459558 -0.152410 17 1 0 -1.630726 -1.318273 -0.826677 18 1 0 -2.320122 -0.807511 0.720562 19 1 0 -2.374533 0.271137 -0.693463 20 1 0 0.097230 0.633504 -0.546734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355132 0.000000 3 C 2.499074 1.444144 0.000000 4 C 3.122247 2.477301 1.366909 0.000000 5 C 3.066976 2.961682 2.475876 1.443867 0.000000 6 C 2.553000 3.064024 3.114753 2.495094 1.355025 7 C 3.511837 4.247006 4.516131 3.873546 2.517132 8 H 3.322433 4.266884 4.869280 4.504226 3.281863 9 H 4.279969 5.106317 5.281218 4.539878 3.204199 10 H 4.195442 4.701376 4.854929 4.078461 2.658305 11 H 2.351024 3.072604 3.181599 2.795639 2.099676 12 H 3.966497 3.784726 3.268895 2.150524 1.093754 13 H 4.194456 3.428027 2.104223 1.090024 2.175733 14 H 3.394311 2.174623 1.090032 2.103878 3.427344 15 H 2.102648 1.093822 2.148623 3.268183 3.786910 16 C 1.505650 2.516020 3.874951 4.521721 4.251738 17 H 2.159500 3.279727 4.504955 4.874777 4.272186 18 H 2.164130 2.656559 4.076555 4.856789 4.706679 19 H 2.167626 3.204800 4.543939 5.289126 5.110314 20 H 1.075406 2.101973 2.805999 3.196253 3.075704 6 7 8 9 10 6 C 0.000000 7 C 1.505483 0.000000 8 H 2.159660 1.099064 0.000000 9 H 2.167354 1.098908 1.759935 0.000000 10 H 2.163670 1.095389 1.769256 1.779216 0.000000 11 H 1.075801 2.189691 2.623070 2.504021 3.087161 12 H 2.104084 2.710167 3.556066 3.397567 2.394138 13 H 3.391723 4.683582 5.428918 5.261824 4.748727 14 H 4.186869 5.593156 5.950468 6.348893 5.880374 15 H 3.970073 4.991589 4.882943 5.938468 5.319856 16 C 3.523246 3.958663 3.342109 4.734009 4.612698 17 H 3.340684 3.347353 2.520967 4.080874 3.986143 18 H 4.211553 4.625822 4.002219 5.519517 5.087031 19 H 4.285186 4.723569 4.059818 5.343704 5.498462 20 H 2.338990 3.379582 3.319078 3.906465 4.248884 11 12 13 14 15 11 H 0.000000 12 H 3.037118 0.000000 13 H 3.708723 2.506568 0.000000 14 H 4.213269 4.097773 2.369483 0.000000 15 H 4.096232 4.435342 4.094464 2.500934 0.000000 16 C 3.410028 4.986383 5.597672 4.682128 2.705551 17 H 3.363428 4.875240 5.954933 5.426927 3.550492 18 H 4.278618 5.316004 5.879231 4.742079 2.388329 19 H 3.930546 5.933213 6.356979 5.264042 3.394685 20 H 1.700918 4.093489 4.230705 3.719735 3.037387 16 17 18 19 20 16 C 0.000000 17 H 1.099115 0.000000 18 H 1.095396 1.769207 0.000000 19 H 1.098909 1.759892 1.779300 0.000000 20 H 2.188526 2.621761 3.086447 2.502489 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): 2.1294874 1.9823941 1.0844933 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 348.2201159592 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-13362/557159/Gau-28195.chk" B after Tr= 0.000025 0.000030 -0.000004 Rot= 1.000000 0.000007 0.000014 0.000017 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) = -311.995119021 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 -0.023358676 0.013274402 0.008644321 2 6 0.000014144 -0.000000070 -0.000002662 3 6 -0.000011563 0.000000131 -0.000006338 4 6 0.000000942 -0.000006217 -0.000006305 5 6 -0.000003962 0.000011427 -0.000000945 6 6 0.023373846 -0.013273587 -0.008629401 7 6 -0.000002062 0.000000076 -0.000002332 8 1 -0.000001430 0.000000152 0.000000860 9 1 0.000001730 0.000001297 0.000002571 10 1 -0.000000404 -0.000000979 0.000000783 11 1 -0.000006596 0.000000800 0.000002658 12 1 0.000000318 -0.000001463 0.000000813 13 1 -0.000001962 -0.000001952 0.000003096 14 1 0.000001875 -0.000000102 0.000000626 15 1 -0.000000641 -0.000000722 0.000000122 16 6 -0.000001165 -0.000003551 -0.000003711 17 1 0.000001472 -0.000000643 0.000000265 18 1 -0.000001359 -0.000000005 -0.000000763 19 1 0.000000245 0.000001339 -0.000000951 20 1 -0.000004752 -0.000000332 -0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.023373846 RMS 0.005153565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027412651 RMS 0.003071402 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= -2.50D-08 DEPred=-2.43D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.74D-03 DXMaxT set to 1.60D+00 ITU= 0 1 1 0 Eigenvalues --- 0.00101 0.00151 0.00412 0.00951 0.01918 Eigenvalues --- 0.02178 0.02411 0.02500 0.03043 0.03234 Eigenvalues --- 0.03500 0.05485 0.06781 0.06810 0.06883 Eigenvalues --- 0.07073 0.09405 0.11943 0.12453 0.13930 Eigenvalues --- 0.14251 0.15155 0.15620 0.15747 0.15966 Eigenvalues --- 0.16204 0.16321 0.16532 0.16842 0.20632 Eigenvalues --- 0.20891 0.21929 0.22784 0.27673 0.28909 Eigenvalues --- 0.29796 0.33990 0.34010 0.34066 0.34112 Eigenvalues --- 0.34259 0.34467 0.34540 0.34884 0.35088 Eigenvalues --- 0.35191 0.35298 0.36011 0.39467 0.44807 Eigenvalues --- 0.54001 0.58709 0.626561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.77199371D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96975 0.05959 -0.02933 Iteration 1 RMS(Cart)= 0.00038906 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000052 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 2.56083 -0.00013 0.00003 -0.00004 -0.00001 2.56082 R2 4.82447 0.02741 -0.00000 0.00000 0.00000 4.82447 R3 2.84527 0.00000 0.00000 0.00000 0.00001 2.84527 R4 2.03222 -0.00000 0.00000 0.00002 0.00002 2.03224 R5 2.72904 0.00044 -0.00001 -0.00003 -0.00004 2.72900 R6 2.06702 0.00000 0.00000 0.00000 0.00000 2.06703 R7 2.58308 0.00081 0.00002 -0.00001 0.00001 2.58309 R8 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R9 2.72851 0.00044 -0.00001 0.00000 -0.00001 2.72850 R10 2.05985 -0.00000 -0.00000 -0.00000 -0.00000 2.05984 R11 2.56063 -0.00013 0.00002 -0.00002 -0.00000 2.56062 R12 2.06690 0.00000 0.00000 0.00001 0.00001 2.06691 R13 2.84495 -0.00000 -0.00000 0.00001 0.00000 2.84495 R14 2.03297 0.00000 0.00001 -0.00002 -0.00001 2.03296 R15 2.07693 0.00000 -0.00000 0.00000 -0.00000 2.07693 R16 2.07664 -0.00000 0.00000 -0.00000 -0.00000 2.07663 R17 2.06999 0.00000 -0.00000 0.00000 0.00000 2.06999 R18 2.07703 0.00000 -0.00000 -0.00000 -0.00001 2.07702 R19 2.07000 0.00000 -0.00000 0.00000 0.00000 2.07000 R20 2.07664 0.00000 0.00000 -0.00000 -0.00000 2.07664 A1 2.14807 0.00001 -0.00000 0.00008 0.00008 2.14815 A2 2.08180 0.00000 -0.00000 -0.00009 -0.00009 2.08171 A3 2.00630 -0.00001 0.00001 0.00001 0.00002 2.00632 A4 2.20635 0.00112 0.00000 -0.00013 -0.00013 2.20622 A5 2.05816 -0.00051 -0.00000 0.00006 0.00006 2.05822 A6 2.00692 -0.00056 0.00000 0.00007 0.00007 2.00699 A7 2.15669 0.00235 0.00001 -0.00005 -0.00004 2.15664 A8 2.05131 -0.00113 -0.00000 0.00006 0.00006 2.05137 A9 2.04838 -0.00120 0.00000 -0.00000 -0.00000 2.04838 A10 2.15491 0.00236 0.00001 0.00004 0.00004 2.15495 A11 2.04894 -0.00120 0.00000 -0.00003 -0.00003 2.04891 A12 2.05344 -0.00114 -0.00000 -0.00004 -0.00004 2.05340 A13 2.20059 0.00111 0.00000 0.00015 0.00015 2.20074 A14 2.01023 -0.00055 0.00000 -0.00009 -0.00008 2.01015 A15 2.06071 -0.00051 -0.00001 -0.00006 -0.00007 2.06064 A16 2.15006 0.00000 0.00000 -0.00001 -0.00001 2.15005 A17 2.07763 -0.00000 0.00000 0.00010 0.00010 2.07773 A18 2.00780 -0.00000 -0.00000 -0.00006 -0.00006 2.00774 A19 1.93854 -0.00000 0.00000 -0.00002 -0.00002 1.93852 A20 1.94951 -0.00000 -0.00001 -0.00002 -0.00003 1.94949 A21 1.94810 0.00000 0.00000 0.00001 0.00001 1.94812 A22 1.85695 0.00000 0.00000 0.00002 0.00002 1.85697 A23 1.87553 0.00000 0.00001 -0.00000 0.00001 1.87554 A24 1.89116 0.00000 -0.00000 0.00001 0.00001 1.89116 A25 1.93806 -0.00000 0.00000 -0.00000 -0.00000 1.93806 A26 1.94854 0.00000 -0.00000 -0.00000 -0.00001 1.94853 A27 1.94969 -0.00000 -0.00000 -0.00001 -0.00001 1.94968 A28 1.87539 -0.00000 0.00000 0.00000 0.00000 1.87539 A29 1.85683 0.00000 0.00000 0.00001 0.00002 1.85684 A30 1.89128 -0.00000 -0.00000 0.00000 0.00000 1.89128 D1 2.92990 0.00014 -0.00002 0.00006 0.00004 2.92994 D2 -0.03864 -0.00014 -0.00005 0.00007 0.00003 -0.03861 D3 -0.55295 0.00014 -0.00001 0.00008 0.00007 -0.55288 D4 2.76170 -0.00014 -0.00004 0.00009 0.00006 2.76176 D5 -2.24044 0.00000 0.00000 0.00007 0.00008 -2.24036 D6 -0.14794 0.00000 0.00000 0.00008 0.00008 -0.14786 D7 1.97295 0.00000 -0.00000 0.00007 0.00006 1.97302 D8 1.22896 -0.00000 -0.00001 0.00008 0.00007 1.22903 D9 -2.96172 -0.00000 -0.00001 0.00008 0.00007 -2.96166 D10 -0.84083 -0.00000 -0.00001 0.00007 0.00006 -0.84078 D11 -0.78088 -0.00044 0.00003 -0.00005 -0.00003 -0.78091 D12 2.61435 -0.00031 0.00000 -0.00010 -0.00010 2.61425 D13 2.19205 -0.00017 0.00005 -0.00007 -0.00002 2.19204 D14 -0.69590 -0.00004 0.00003 -0.00012 -0.00009 -0.69599 D15 0.00583 0.00001 0.00003 -0.00029 -0.00027 0.00557 D16 -2.88711 0.00012 -0.00000 -0.00013 -0.00013 -2.88724 D17 2.89418 -0.00012 0.00005 -0.00023 -0.00018 2.89400 D18 0.00124 0.00000 0.00002 -0.00007 -0.00005 0.00119 D19 0.78182 0.00044 -0.00003 0.00000 -0.00003 0.78179 D20 -2.19221 0.00017 -0.00001 0.00004 0.00002 -2.19219 D21 -2.60902 0.00032 -0.00000 -0.00016 -0.00016 -2.60918 D22 0.70014 0.00004 0.00001 -0.00013 -0.00011 0.70003 D23 -2.93441 -0.00014 0.00004 0.00012 0.00016 -2.93424 D24 0.55059 -0.00015 0.00003 0.00003 0.00006 0.55065 D25 0.03528 0.00014 0.00002 0.00009 0.00011 0.03539 D26 -2.76291 0.00014 0.00001 -0.00000 0.00001 -2.76290 D27 2.24434 -0.00000 0.00013 -0.00008 0.00006 2.24440 D28 -1.96868 -0.00000 0.00013 -0.00008 0.00005 -1.96863 D29 0.15162 -0.00000 0.00012 -0.00007 0.00005 0.15167 D30 -1.22815 0.00000 0.00015 0.00004 0.00018 -1.22797 D31 0.84201 0.00000 0.00014 0.00003 0.00018 0.84219 D32 2.96231 0.00000 0.00013 0.00004 0.00018 2.96249 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-3.649692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.553 -DE/DX = 0.0274 ! ! R3 R(1,16) 1.5056 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0754 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4441 -DE/DX = 0.0004 ! ! R6 R(2,15) 1.0938 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3669 -DE/DX = 0.0008 ! ! R8 R(3,14) 1.09 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4439 -DE/DX = 0.0004 ! ! R10 R(4,13) 1.09 -DE/DX = 0.0 ! ! R11 R(5,6) 1.355 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0938 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5055 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0758 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0991 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,16) 123.0751 -DE/DX = 0.0 ! ! A2 A(2,1,20) 119.2784 -DE/DX = 0.0 ! ! A3 A(16,1,20) 114.9527 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.4144 -DE/DX = 0.0011 ! ! A5 A(1,2,15) 117.9241 -DE/DX = -0.0005 ! ! A6 A(3,2,15) 114.9883 -DE/DX = -0.0006 ! ! A7 A(2,3,4) 123.569 -DE/DX = 0.0024 ! ! A8 A(2,3,14) 117.5314 -DE/DX = -0.0011 ! ! A9 A(4,3,14) 117.3636 -DE/DX = -0.0012 ! ! A10 A(3,4,5) 123.4673 -DE/DX = 0.0024 ! ! A11 A(3,4,13) 117.3957 -DE/DX = -0.0012 ! ! A12 A(5,4,13) 117.6534 -DE/DX = -0.0011 ! ! A13 A(4,5,6) 126.0846 -DE/DX = 0.0011 ! ! A14 A(4,5,12) 115.1779 -DE/DX = -0.0006 ! ! A15 A(6,5,12) 118.0702 -DE/DX = -0.0005 ! ! A16 A(5,6,7) 123.1893 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.0393 -DE/DX = 0.0 ! ! A18 A(7,6,11) 115.0385 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.0701 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.6988 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.6182 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.3956 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.4602 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.3554 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.0425 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.643 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.7089 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.4517 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.3883 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.3623 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 167.8708 -DE/DX = 0.0001 ! ! D2 D(16,1,2,15) -2.2138 -DE/DX = -0.0001 ! ! D3 D(20,1,2,3) -31.6815 -DE/DX = 0.0001 ! ! D4 D(20,1,2,15) 158.2339 -DE/DX = -0.0001 ! ! D5 D(2,1,16,17) -128.3676 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -8.4762 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 113.0418 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 70.4144 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -169.6943 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -48.1762 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -44.7414 -DE/DX = -0.0004 ! ! D12 D(1,2,3,14) 149.7912 -DE/DX = -0.0003 ! ! D13 D(15,2,3,4) 125.5954 -DE/DX = -0.0002 ! ! D14 D(15,2,3,14) -39.872 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.3343 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -165.4192 -DE/DX = 0.0001 ! ! D17 D(14,3,4,5) 165.8243 -DE/DX = -0.0001 ! ! D18 D(14,3,4,13) 0.0708 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 44.7948 -DE/DX = 0.0004 ! ! D20 D(3,4,5,12) -125.6041 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -149.4858 -DE/DX = 0.0003 ! ! D22 D(13,4,5,12) 40.1152 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -168.1291 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) 31.5462 -DE/DX = -0.0001 ! ! D25 D(12,5,6,7) 2.0213 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -158.3034 -DE/DX = 0.0001 ! ! D27 D(5,6,7,8) 128.5913 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -112.7972 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 8.6871 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -70.368 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 48.2436 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 169.7279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -312.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.045716 -0.044772 -0.042253 -0.038559 -0.034008 R1 1.515977 1.512933 1.509967 1.507111 1.504257 R2 1.553000 1.603000 1.653000 1.703000 1.753000 R3 1.534831 1.532498 1.530256 1.528195 1.526196 R4 1.105385 1.104242 1.103140 1.102110 1.101109 R5 1.343155 1.343161 1.343194 1.343236 1.343298 R6 1.088757 1.089095 1.089431 1.089790 1.090175 R7 1.465629 1.465642 1.465602 1.465555 1.465429 R8 1.087785 1.087856 1.087926 1.087990 1.088057 R9 1.343894 1.343872 1.343880 1.343861 1.343876 R10 1.087872 1.087950 1.088018 1.088085 1.088159 R11 1.518185 1.515426 1.512822 1.510157 1.507576 R12 1.088593 1.088937 1.089299 1.089695 1.090114 R13 1.544595 1.541455 1.538483 1.535673 1.532965 R14 1.098742 1.097967 1.097250 1.096618 1.096045 R15 1.095595 1.095563 1.095529 1.095475 1.095429 R16 1.096021 1.096393 1.096779 1.097190 1.097632 R17 1.095373 1.095443 1.095493 1.095537 1.095581 R18 1.096416 1.096302 1.096175 1.096057 1.095938 R19 1.095464 1.095501 1.095510 1.095534 1.095564 R20 1.096536 1.096881 1.097244 1.097613 1.098006 A1 112.423431 112.822613 113.203116 113.567119 113.908603 A2 106.083263 106.679970 107.253208 107.819344 108.355452 A3 107.076457 107.585400 108.068947 108.550023 109.009437 A4 120.515043 120.875577 121.241307 121.619875 121.998272 A5 118.446728 118.283176 118.123469 117.947697 117.778201 A6 120.935736 120.742948 120.542119 120.346420 120.146203 A7 120.205328 120.598775 121.003575 121.426585 121.859047 A8 121.007120 120.821663 120.625300 120.425646 120.218642 A9 118.786686 118.579079 118.370981 118.147769 117.922043 A10 120.579012 120.962739 121.355195 121.762728 122.181263 A11 118.700149 118.498627 118.299067 118.091302 117.878269 A12 120.700455 120.515020 120.318212 120.113115 119.900437 A13 121.141676 121.507247 121.883538 122.277735 122.686696 A14 120.608700 120.399456 120.186304 119.975868 119.759085 A15 117.988360 117.825385 117.658273 117.471571 117.279057 A16 109.047668 109.537355 110.031640 110.508650 110.993073 A17 108.842102 109.280873 109.690979 110.070707 110.434084 A18 107.399011 107.961399 108.492076 108.975660 109.450028 A19 111.736535 111.742588 111.756352 111.751081 111.747111 A20 110.270857 110.313331 110.355144 110.391816 110.425038 A21 110.878742 110.859721 110.853192 110.855548 110.873047 A22 107.617002 107.616721 107.610742 107.610560 107.602692 A23 108.424359 108.444922 108.456780 108.473872 108.485696 A24 107.767938 107.716215 107.658181 107.605298 107.551604 A25 111.304561 111.356732 111.406019 111.451455 111.491211 A26 111.834976 111.808667 111.786349 111.765544 111.745549 A27 110.413087 110.422579 110.430555 110.432429 110.439218 A28 107.951226 107.977602 108.002657 108.032393 108.060592 A29 107.677894 107.643823 107.612774 107.582020 107.553188 A30 107.479256 107.448676 107.416793 107.388752 107.360349 D1 162.360482 160.887822 159.399013 157.810245 156.218505 D2 -21.286000 -22.690810 -24.091539 -25.552056 -26.976873 D3 -80.922744 -81.189387 -81.491047 -81.872701 -82.282335 D4 95.430774 95.231981 95.018401 94.764997 94.522287 D5 178.788688 178.972721 179.141577 179.235465 179.288181 D6 -60.371685 -60.135603 -59.915619 -59.766220 -59.663362 D7 59.256589 59.443240 59.613771 59.715487 59.774049 D8 62.667115 61.582551 60.502630 59.332300 58.152483 D9 -176.493258 -177.525773 -178.554566 -179.669384 179.200940 D10 -56.864985 -57.946930 -59.025176 -60.187677 -61.361649 D11 -3.242987 -3.304693 -3.391758 -3.502095 -3.649169 D12 176.414390 176.438840 176.467940 176.498077 176.543109 D13 -179.504907 -179.637890 -179.817293 179.939740 179.620235 D14 0.152470 0.105642 0.042405 -0.060088 -0.187487 D15 -13.882265 -14.044818 -14.156137 -14.169772 -14.120496 D16 167.748545 167.713961 167.746780 167.913898 168.184900 D17 166.452806 166.205987 165.981076 165.830059 165.691464 D18 -11.916384 -12.035234 -12.116007 -12.086271 -12.003141 D19 -2.731173 -2.637005 -2.490570 -2.281308 -1.996544 D20 -176.741345 -176.561613 -176.359794 -176.105457 -175.804160 D21 175.605202 175.568820 175.568472 175.593664 175.652692 D22 1.595031 1.644211 1.699248 1.769516 1.845076 D23 -93.913819 -94.438683 -95.105801 -95.981893 -97.033967 D24 149.209231 147.475442 145.616442 143.601363 141.393720 D25 80.248682 79.636613 78.911656 77.989008 76.918169 D26 -36.628268 -38.449262 -40.366101 -42.427737 -44.654145 D27 -173.617442 -174.098019 -174.546870 -175.011484 -175.499684 D28 -53.975392 -54.423941 -54.843285 -55.286962 -55.765368 D29 65.302782 64.805039 64.336157 63.851699 63.338936 D30 -55.826822 -55.193124 -54.539893 -53.941918 -53.352849 D31 63.815228 64.480954 65.163692 65.782604 66.381468 D32 -176.906598 -176.290066 -175.656866 -175.078735 -174.514228 6 7 8 9 10 Eigenvalues -- -0.028853 -0.023292 -0.017485 -0.011563 -0.005636 R1 1.501414 1.498581 1.495652 1.492560 1.489191 R2 1.803000 1.853000 1.903000 1.953000 2.003000 R3 1.524347 1.522563 1.520903 1.519338 1.517867 R4 1.100125 1.099159 1.098197 1.097205 1.096152 R5 1.343366 1.343476 1.343637 1.343907 1.344337 R6 1.090583 1.090993 1.091436 1.091892 1.092362 R7 1.465227 1.464897 1.464453 1.463780 1.462818 R8 1.088126 1.088206 1.088283 1.088374 1.088472 R9 1.343905 1.343989 1.344118 1.344371 1.344803 R10 1.088224 1.088301 1.088384 1.088459 1.088543 R11 1.504968 1.502368 1.499730 1.496900 1.493765 R12 1.090582 1.091079 1.091611 1.092199 1.092817 R13 1.530433 1.528018 1.525686 1.523446 1.521249 R14 1.095527 1.095053 1.094617 1.094217 1.093823 R15 1.095372 1.095319 1.095266 1.095194 1.095110 R16 1.098092 1.098567 1.099057 1.099564 1.100074 R17 1.095605 1.095606 1.095594 1.095577 1.095551 R18 1.095811 1.095685 1.095553 1.095415 1.095267 R19 1.095578 1.095603 1.095629 1.095658 1.095690 R20 1.098404 1.098812 1.099223 1.099635 1.100043 A1 114.224172 114.538510 114.834698 115.127874 115.421138 A2 108.873760 109.368813 109.847188 110.298773 110.734983 A3 109.444350 109.874776 110.289703 110.692928 111.098329 A4 122.402861 122.800233 123.217605 123.645506 124.084966 A5 117.589996 117.408263 117.216184 117.022048 116.823197 A6 119.938487 119.733136 119.519227 119.298251 119.071550 A7 122.313843 122.781314 123.264890 123.770673 124.286594 A8 119.999879 119.781622 119.551201 119.306946 119.049912 A9 117.684934 117.432631 117.172848 116.896060 116.604221 A10 122.618931 123.070943 123.543386 124.029657 124.532653 A11 117.658635 117.427925 117.183738 116.933672 116.664016 A12 119.673306 119.437836 119.189916 118.921647 118.635891 A13 123.132764 123.598434 124.091509 124.626234 125.187585 A14 119.536280 119.303364 119.061915 118.806222 118.533782 A15 117.060419 116.835384 116.596942 116.337380 116.074988 A16 111.458218 111.947572 112.442598 112.955509 113.507764 A17 110.769119 111.075858 111.351843 111.596024 111.814212 A18 109.877602 110.272881 110.638792 110.970769 111.282607 A19 111.746323 111.740071 111.730736 111.720162 111.706547 A20 110.451086 110.474894 110.497982 110.517653 110.536982 A21 110.904105 110.946892 111.005738 111.080271 111.171431 A22 107.592220 107.579283 107.560217 107.540794 107.517834 A23 108.493072 108.497029 108.493648 108.477998 108.450558 A24 107.494698 107.439445 107.384732 107.330994 107.278601 A25 111.527799 111.560581 111.589685 111.616853 111.643631 A26 111.728562 111.712202 111.698053 111.684590 111.669799 A27 110.440595 110.448595 110.457857 110.470893 110.490319 A28 108.088931 108.113076 108.135282 108.151720 108.163343 A29 107.526521 107.500620 107.476155 107.452229 107.428612 A30 107.335502 107.310552 107.286372 107.264881 107.243077 D1 154.500227 152.805954 150.998866 149.164780 147.265575 D2 -28.518018 -29.983745 -31.510489 -32.981756 -34.392425 D3 -82.844128 -83.370824 -84.021781 -84.704673 -85.427075 D4 94.137627 93.839476 93.468864 93.148791 92.914925 D5 179.283451 179.209782 179.075544 178.830891 178.486963 D6 -59.617873 -59.648929 -59.744069 -59.957911 -60.278428 D7 59.778090 59.710303 59.581691 59.340725 58.996074 D8 56.938987 55.657157 54.328245 52.902918 51.362462 D9 178.037663 176.798446 175.508631 174.114116 172.597071 D10 -62.566374 -63.842322 -65.165608 -66.587248 -68.128427 D11 -3.862355 -4.188451 -4.613074 -5.276554 -6.234521 D12 176.569235 176.597524 176.632055 176.649754 176.665074 D13 179.224652 178.663639 177.951387 176.916150 175.458374 D14 -0.343758 -0.550387 -0.803484 -1.157542 -1.642031 D15 -13.880281 -13.530491 -12.967981 -12.106081 -10.861940 D16 168.680191 169.383560 170.377558 171.845135 173.920296 D17 165.697628 165.700918 165.814490 166.010434 166.303131 D18 -11.741900 -11.385032 -10.839971 -10.038350 -8.914632 D19 -1.617810 -1.070653 -0.357660 0.680743 2.152485 D20 -175.462907 -174.988778 -174.413841 -173.594207 -172.444778 D21 175.771979 175.959362 176.233349 176.656053 177.283022 D22 1.926882 2.041238 2.177169 2.381103 2.685759 D23 -98.457945 -100.234043 -102.490363 -105.526181 -109.565383 D24 138.872291 136.011037 132.694428 128.622787 123.532459 D25 75.529253 73.822720 71.699778 68.876578 65.150619 D26 -47.140511 -49.932200 -53.115432 -56.974454 -61.751539 D27 -176.021506 -176.561183 -177.112465 -177.607004 -178.080005 D28 -56.283403 -56.827502 -57.393455 -57.906235 -58.404175 D29 62.786584 62.216292 61.634655 61.115306 60.623016 D30 -52.841813 -52.356685 -51.906596 -51.420956 -50.899685 D31 66.896289 67.376997 67.812414 68.279814 68.776146 D32 -174.033723 -173.579209 -173.159475 -172.698646 -172.196664 11 12 13 14 15 Eigenvalues -- 0.000189 0.005771 0.010851 0.014955 0.017000 R1 1.485122 1.479765 1.471463 1.451035 1.416810 R2 2.053000 2.103000 2.153000 2.203000 2.253000 R3 1.516506 1.515404 1.514341 1.513019 1.512115 R4 1.094951 1.093355 1.091055 1.087569 1.082137 R5 1.345177 1.346987 1.351592 1.362501 1.385115 R6 1.092851 1.093396 1.094010 1.093973 1.093672 R7 1.461298 1.458475 1.453059 1.440819 1.416761 R8 1.088578 1.088711 1.088887 1.089109 1.089326 R9 1.345631 1.347371 1.351600 1.362514 1.385080 R10 1.088633 1.088737 1.088889 1.089110 1.089329 R11 1.489832 1.483579 1.471536 1.451109 1.416775 R12 1.093454 1.094005 1.094022 1.093985 1.093665 R13 1.519080 1.516860 1.514358 1.513023 1.512077 R14 1.093353 1.092628 1.091050 1.087570 1.082163 R15 1.095009 1.094845 1.094740 1.094849 1.096089 R16 1.100582 1.101026 1.101239 1.101177 1.100255 R17 1.095529 1.095534 1.095594 1.095423 1.095166 R18 1.095093 1.094874 1.094729 1.094836 1.096106 R19 1.095716 1.095699 1.095613 1.095422 1.095156 R20 1.100441 1.100827 1.101234 1.101168 1.100261 A1 115.735034 116.023305 116.420477 117.856133 119.693662 A2 111.169025 111.658716 112.475952 113.501815 115.146217 A3 111.516689 111.954365 112.488373 113.067136 113.342135 A4 124.547887 125.160786 125.947919 125.869835 125.781024 A5 116.627343 116.374930 116.136868 116.666163 117.388249 A6 118.818063 118.463379 117.854100 117.270555 116.250361 A7 124.801706 125.295877 125.579755 125.261964 124.321354 A8 118.764027 118.393019 117.884059 117.576394 117.418629 A9 116.297748 115.973362 115.681725 115.428722 115.576113 A10 125.023825 125.458536 125.585425 125.266721 124.314083 A11 116.377375 116.045912 115.682036 115.429042 115.583778 A12 118.332779 118.032784 117.875248 117.567564 117.421005 A13 125.753067 126.219365 125.972144 125.892338 125.752089 A14 118.247234 117.970113 117.842074 117.260067 116.271722 A15 115.831651 115.698033 116.122325 116.651713 117.399003 A16 114.138848 114.987727 116.401709 117.842009 119.711611 A17 112.013609 112.186244 112.489758 113.515018 115.126412 A18 111.593479 111.924912 112.485012 113.066849 113.351404 A19 111.698523 111.699238 111.676799 111.535683 111.287976 A20 110.558238 110.578015 110.664812 110.879371 111.337274 A21 111.278752 111.420691 111.552027 111.608000 111.653493 A22 107.489886 107.451726 107.386947 107.234625 106.696203 A23 108.401928 108.312171 108.167884 108.049600 107.729706 A24 107.227337 107.183069 107.186342 107.323476 107.909393 A25 111.666278 111.694215 111.672914 111.529332 111.291991 A26 111.654914 111.621597 111.557006 111.610653 111.654254 A27 110.518300 110.558358 110.665397 110.880772 111.334960 A28 108.167163 108.166224 108.165338 108.050158 107.732250 A29 107.407975 107.394912 107.386557 107.233961 106.690723 A30 107.221757 107.199065 107.187545 107.326059 107.909649 D1 145.414498 142.813432 139.625604 147.941339 157.512967 D2 -35.541778 -36.833910 -37.455680 -26.842921 -13.389196 D3 -86.029090 -87.279883 -88.478941 -76.573966 -61.993659 D4 93.014634 93.072775 94.439775 108.641774 127.104178 D5 178.118760 177.790499 178.609008 -176.994984 -158.322488 D6 -60.636240 -60.969518 -60.212648 -56.027463 -37.896085 D7 58.620357 58.263449 59.034757 63.573854 82.786527 D8 49.733311 48.025611 46.719283 47.336984 60.522041 D9 170.978311 169.265593 167.897627 168.304504 -179.051555 D10 -69.765092 -71.501440 -72.854968 -72.094179 -58.368943 D11 -7.772037 -10.267308 -14.163803 -20.943920 -29.088966 D12 176.641822 176.693189 176.912568 174.788888 170.343891 D13 173.203653 169.373301 162.872532 153.812191 141.904850 D14 -2.382488 -3.666202 -6.051097 -10.455002 -18.662294 D15 -9.033186 -5.616393 -0.079572 -0.048321 0.029310 D16 177.013382 -177.620960 -169.199876 -164.596427 -160.869293 D17 166.651094 167.573188 169.059535 164.517576 160.917650 D18 -7.302338 -4.431379 -0.060769 -0.030531 0.019046 D19 4.428690 8.237086 14.132437 20.930901 29.108447 D20 -170.647625 -167.725508 -162.847125 -153.791471 -141.911317 D21 178.273987 -179.902095 -176.962176 -174.818716 -170.313100 D22 3.197672 4.135310 6.058261 10.458912 18.667136 D23 -115.303942 -124.916951 -139.375010 -147.800512 -157.573454 D24 116.658436 105.666833 88.739033 76.715819 61.919532 D25 59.877460 51.125973 37.650405 26.950361 13.355719 D26 -68.160162 -78.290244 -94.235552 -108.533308 -127.151295 D27 -178.386040 -178.300790 -178.631726 177.027059 158.274471 D28 -58.736472 -58.685615 -59.054814 -63.537681 -82.828763 D29 60.309582 60.409708 60.187435 56.057668 37.854601 D30 -50.134413 -48.756042 -46.743579 -47.300198 -60.567439 D31 69.515155 70.859133 72.833333 72.135061 58.329327 D32 -171.438791 -170.045543 -167.924419 -168.269589 179.012691 16 17 18 19 20 Eigenvalues -- 0.016641 0.015043 0.012811 0.010256 0.007572 R1 1.393869 1.380322 1.370818 1.364018 1.358943 R2 2.303000 2.353000 2.403000 2.453000 2.503000 R3 1.510327 1.508899 1.507784 1.506880 1.506157 R4 1.078522 1.076760 1.075901 1.075473 1.075448 R5 1.403966 1.416579 1.426129 1.433641 1.439442 R6 1.093583 1.093661 1.093722 1.093770 1.093800 R7 1.398918 1.388180 1.380512 1.374778 1.370383 R8 1.089449 1.089567 1.089681 1.089799 1.089915 R9 1.403864 1.416480 1.426116 1.433568 1.439377 R10 1.089448 1.089566 1.089678 1.089798 1.089913 R11 1.393810 1.380278 1.370867 1.363998 1.358917 R12 1.093560 1.093637 1.093717 1.093755 1.093783 R13 1.510270 1.508857 1.507760 1.506837 1.506114 R14 1.078582 1.076824 1.075935 1.075580 1.075512 R15 1.097477 1.098127 1.098508 1.098772 1.098952 R16 1.099476 1.099173 1.099029 1.098974 1.098936 R17 1.095355 1.095443 1.095450 1.095434 1.095411 R18 1.097504 1.098146 1.098519 1.098785 1.098963 R19 1.095373 1.095447 1.095452 1.095437 1.095416 R20 1.099452 1.099167 1.099039 1.098973 1.098932 A1 120.825002 121.549989 122.105712 122.523487 122.864112 A2 116.448165 117.326361 117.980874 118.495639 118.880496 A3 113.819791 114.206249 114.484523 114.702379 114.861079 A4 125.830681 125.885356 125.936486 126.045766 126.153200 A5 117.699422 117.848624 117.935656 117.972546 117.987132 A6 115.632336 115.341510 115.206936 115.115781 115.083082 A7 123.718827 123.460762 123.339640 123.328017 123.390985 A8 117.493993 117.588779 117.659743 117.671967 117.651209 A9 116.062615 116.460731 116.789004 117.048470 117.240931 A10 123.705687 123.443865 123.326496 123.306100 123.372355 A11 116.065064 116.465928 116.791946 117.055175 117.246541 A12 117.523675 117.617096 117.678750 117.702809 117.677967 A13 125.744315 125.800617 125.889806 125.961198 126.075081 A14 115.681501 115.393189 115.230670 115.165431 115.127957 A15 117.744673 117.889174 117.959725 118.012154 118.022518 A16 120.856889 121.581309 122.126354 122.555269 122.893212 A17 116.379796 117.261620 117.939080 118.429182 118.826387 A18 113.830259 114.224979 114.503977 114.724107 114.881602 A19 111.295949 111.270741 111.216838 111.165332 111.106848 A20 111.595385 111.672529 111.692118 111.702720 111.700783 A21 111.576788 111.558031 111.569133 111.584813 111.608752 A22 106.446106 106.397574 106.387233 106.383405 106.389370 A23 107.453377 107.375194 107.372708 107.394922 107.426851 A24 108.230634 108.320236 108.356453 108.363990 108.364047 A25 111.283093 111.257723 111.210042 111.154727 111.098260 A26 111.577947 111.560950 111.574872 111.591135 111.612867 A27 111.612752 111.682586 111.697078 111.710027 111.708494 A28 107.437008 107.369741 107.370152 107.389924 107.421771 A29 106.449032 106.397810 106.385554 106.380967 106.387113 A30 108.237748 108.325183 108.356287 108.367827 108.367622 D1 161.650010 163.659649 165.080063 166.127628 167.072582 D2 -7.373343 -4.782097 -3.369169 -2.657774 -2.297278 D3 -53.053508 -47.152881 -42.373736 -38.352229 -34.807997 D4 137.923138 144.405373 149.177031 152.862370 155.822144 D5 -143.339487 -137.355021 -133.926333 -131.543189 -129.825364 D6 -23.347155 -17.476923 -14.070688 -11.689026 -9.954483 D7 97.896693 103.916549 107.382908 109.800122 111.548734 D8 70.523252 72.574728 72.648803 72.088472 71.253497 D9 -169.484415 -167.547174 -167.495553 -168.057365 -168.875622 D10 -48.240567 -46.153701 -46.041957 -46.568217 -47.372405 D11 -34.020581 -37.160369 -39.645025 -41.663985 -43.376720 D12 165.452319 161.402827 157.820297 154.724850 151.987657 D13 135.202265 131.535224 129.079759 127.400807 126.261852 D14 -25.324834 -29.901580 -33.454919 -36.210358 -38.373771 D15 0.107487 0.091157 0.051535 0.091571 0.089205 D16 -160.744117 -161.602894 -162.660582 -163.683370 -164.669276 D17 160.888218 161.720121 162.726558 163.797338 164.783262 D18 0.036615 0.026070 0.014441 0.022397 0.024781 D19 34.017880 37.161004 39.645950 41.685725 43.364502 D20 -135.262731 -131.586192 -129.089218 -127.414372 -126.293343 D21 -165.388161 -161.340462 -157.784621 -154.637248 -151.938241 D22 25.331228 29.912341 33.480211 36.262655 38.403914 D23 -161.874043 -163.816702 -165.130945 -166.239009 -167.157483 D24 52.873001 47.021625 42.322424 38.271887 34.733394 D25 7.208139 4.678460 3.328607 2.583066 2.232575 D26 -138.044817 -144.483212 -149.218024 -152.906037 -155.876548 D27 143.844776 137.519874 134.002537 131.667640 129.914844 D28 -97.398037 -103.749972 -107.303334 -109.670353 -111.455770 D29 23.823653 17.627980 14.142906 11.804197 10.034458 D30 -70.086081 -72.458896 -72.587720 -72.014028 -71.189073 D31 48.671106 46.271258 46.106408 46.647980 47.440314 D32 169.892797 167.649209 167.552648 168.122530 168.930541 21 Eigenvalues -- 0.004881 R1 1.355132 R2 2.553000 R3 1.505650 R4 1.075406 R5 1.444144 R6 1.093822 R7 1.366909 R8 1.090032 R9 1.443867 R10 1.090024 R11 1.355025 R12 1.093754 R13 1.505483 R14 1.075801 R15 1.099064 R16 1.098908 R17 1.095389 R18 1.099115 R19 1.095396 R20 1.098909 A1 123.075086 A2 119.278355 A3 114.952661 A4 126.414425 A5 117.924060 A6 114.988283 A7 123.569038 A8 117.531412 A9 117.363594 A10 123.467348 A11 117.395682 A12 117.653365 A13 126.084650 A14 115.177856 A15 118.070211 A16 123.189316 A17 119.039282 A18 115.038527 A19 111.070144 A20 111.698824 A21 111.618150 A22 106.395562 A23 107.460236 A24 108.355357 A25 111.042516 A26 111.643012 A27 111.708916 A28 107.451735 A29 106.388272 A30 108.362277 D1 167.870776 D2 -2.213842 D3 -31.681472 D4 158.233911 D5 -128.367557 D6 -8.476235 D7 113.041796 D8 70.414401 D9 -169.694277 D10 -48.176246 D11 -44.741357 D12 149.791242 D13 125.595380 D14 -39.872021 D15 0.334312 D16 -165.419185 D17 165.824290 D18 0.070794 D19 44.794841 D20 -125.604136 D21 -149.485801 D22 40.115223 D23 -168.129092 D24 31.546204 D25 2.021336 D26 -158.303368 D27 128.591287 D28 -112.797171 D29 8.687138 D30 -70.367970 D31 48.243573 D32 169.727882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424533 0.119979 0.241018 2 6 0 -0.066401 0.343556 1.528704 3 6 0 1.258890 0.659826 2.007377 4 6 0 2.387307 0.008719 1.593645 5 6 0 2.378662 -1.063217 0.626364 6 6 0 1.689105 -1.080194 -0.539962 7 6 0 1.515624 -2.319584 -1.376799 8 1 0 0.457224 -2.485906 -1.621892 9 1 0 2.047233 -2.240346 -2.335294 10 1 0 1.876423 -3.212590 -0.855032 11 1 0 1.516011 -0.153252 -1.057809 12 1 0 2.857357 -1.990196 0.954780 13 1 0 3.293036 0.150826 2.183232 14 1 0 1.337409 1.280548 2.899963 15 1 0 -0.799369 0.122630 2.309984 16 6 0 -1.757324 -0.459558 -0.152410 17 1 0 -1.630726 -1.318273 -0.826677 18 1 0 -2.320122 -0.807511 0.720562 19 1 0 -2.374533 0.271137 -0.693463 20 1 0 0.097230 0.633504 -0.546734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355132 0.000000 3 C 2.499074 1.444144 0.000000 4 C 3.122247 2.477301 1.366909 0.000000 5 C 3.066976 2.961682 2.475876 1.443867 0.000000 6 C 2.553000 3.064024 3.114753 2.495094 1.355025 7 C 3.511837 4.247006 4.516131 3.873546 2.517132 8 H 3.322433 4.266884 4.869280 4.504226 3.281863 9 H 4.279969 5.106317 5.281218 4.539878 3.204199 10 H 4.195442 4.701376 4.854929 4.078461 2.658305 11 H 2.351024 3.072604 3.181599 2.795639 2.099676 12 H 3.966497 3.784726 3.268895 2.150524 1.093754 13 H 4.194456 3.428027 2.104223 1.090024 2.175733 14 H 3.394311 2.174623 1.090032 2.103878 3.427344 15 H 2.102648 1.093822 2.148623 3.268183 3.786910 16 C 1.505650 2.516020 3.874951 4.521721 4.251738 17 H 2.159500 3.279727 4.504955 4.874777 4.272186 18 H 2.164130 2.656559 4.076555 4.856789 4.706679 19 H 2.167626 3.204800 4.543939 5.289126 5.110314 20 H 1.075406 2.101973 2.805999 3.196253 3.075704 6 7 8 9 10 6 C 0.000000 7 C 1.505483 0.000000 8 H 2.159660 1.099064 0.000000 9 H 2.167354 1.098908 1.759935 0.000000 10 H 2.163670 1.095389 1.769256 1.779216 0.000000 11 H 1.075801 2.189691 2.623070 2.504021 3.087161 12 H 2.104084 2.710167 3.556066 3.397567 2.394138 13 H 3.391723 4.683582 5.428918 5.261824 4.748727 14 H 4.186869 5.593156 5.950468 6.348893 5.880374 15 H 3.970073 4.991589 4.882943 5.938468 5.319856 16 C 3.523246 3.958663 3.342109 4.734009 4.612698 17 H 3.340684 3.347353 2.520967 4.080874 3.986143 18 H 4.211553 4.625822 4.002219 5.519517 5.087031 19 H 4.285186 4.723569 4.059818 5.343704 5.498462 20 H 2.338990 3.379582 3.319078 3.906465 4.248884 11 12 13 14 15 11 H 0.000000 12 H 3.037118 0.000000 13 H 3.708723 2.506568 0.000000 14 H 4.213269 4.097773 2.369483 0.000000 15 H 4.096232 4.435342 4.094464 2.500934 0.000000 16 C 3.410028 4.986383 5.597672 4.682128 2.705551 17 H 3.363428 4.875240 5.954933 5.426927 3.550492 18 H 4.278618 5.316004 5.879231 4.742079 2.388329 19 H 3.930546 5.933213 6.356979 5.264042 3.394685 20 H 1.700918 4.093489 4.230705 3.719735 3.037387 16 17 18 19 20 16 C 0.000000 17 H 1.099115 0.000000 18 H 1.095396 1.769207 0.000000 19 H 1.098909 1.759892 1.779300 0.000000 20 H 2.188526 2.621761 3.086447 2.502489 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): 2.1294874 1.9823941 1.0844933 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.18329 -10.18316 -10.18301 -10.18233 -10.17935 Alpha occ. eigenvalues -- -10.17922 -10.17550 -10.17536 -0.81758 -0.77612 Alpha occ. eigenvalues -- -0.75117 -0.69349 -0.65667 -0.58515 -0.56903 Alpha occ. eigenvalues -- -0.49877 -0.47703 -0.45682 -0.41753 -0.41574 Alpha occ. eigenvalues -- -0.40800 -0.39752 -0.39676 -0.37439 -0.35550 Alpha occ. eigenvalues -- -0.34328 -0.32782 -0.29985 -0.21985 -0.21599 Alpha virt. eigenvalues -- -0.00712 0.01152 0.08752 0.09461 0.10488 Alpha virt. eigenvalues -- 0.13084 0.13805 0.14833 0.15147 0.17472 Alpha virt. eigenvalues -- 0.18207 0.18556 0.20427 0.23123 0.24608 Alpha virt. eigenvalues -- 0.27920 0.30003 0.31296 0.36087 0.37138 Alpha virt. eigenvalues -- 0.42112 0.48144 0.49588 0.50724 0.52890 Alpha virt. eigenvalues -- 0.56803 0.57169 0.57263 0.57395 0.58857 Alpha virt. eigenvalues -- 0.60403 0.63026 0.64819 0.67090 0.68572 Alpha virt. eigenvalues -- 0.70386 0.72555 0.73170 0.73405 0.75471 Alpha virt. eigenvalues -- 0.78153 0.81534 0.84551 0.85059 0.85831 Alpha virt. eigenvalues -- 0.87130 0.88628 0.90788 0.91292 0.91685 Alpha virt. eigenvalues -- 0.91945 0.93151 0.94206 0.95287 0.98770 Alpha virt. eigenvalues -- 0.99531 1.02927 1.07714 1.09011 1.13743 Alpha virt. eigenvalues -- 1.17584 1.22766 1.28479 1.29479 1.40517 Alpha virt. eigenvalues -- 1.40764 1.49509 1.49922 1.58162 1.59500 Alpha virt. eigenvalues -- 1.64728 1.65346 1.77352 1.78832 1.79252 Alpha virt. eigenvalues -- 1.86763 1.87691 1.92997 1.95250 1.97033 Alpha virt. eigenvalues -- 1.98408 2.04127 2.04966 2.06590 2.08315 Alpha virt. eigenvalues -- 2.15036 2.16360 2.23085 2.24069 2.28352 Alpha virt. eigenvalues -- 2.30693 2.35185 2.36504 2.38054 2.40642 Alpha virt. eigenvalues -- 2.43931 2.51669 2.57920 2.59054 2.62629 Alpha virt. eigenvalues -- 2.74090 2.79624 2.81742 2.90945 2.94008 Alpha virt. eigenvalues -- 3.18622 4.08708 4.15523 4.19618 4.26145 Alpha virt. eigenvalues -- 4.26697 4.44033 4.48064 4.63283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881368 0.651844 -0.031425 -0.013429 -0.007383 0.022618 2 C 0.651844 4.863156 0.446484 -0.043898 -0.030805 -0.007792 3 C -0.031425 0.446484 4.907567 0.620958 -0.043904 -0.013382 4 C -0.013429 -0.043898 0.620958 4.907576 0.446348 -0.031229 5 C -0.007383 -0.030805 -0.043904 0.446348 4.862776 0.651637 6 C 0.022618 -0.007792 -0.013382 -0.031229 0.651637 4.882890 7 C 0.001813 0.000332 0.000191 0.005533 -0.022607 0.358011 8 H -0.000985 0.000212 -0.000001 -0.000070 -0.000121 -0.034136 9 H 0.000255 -0.000013 -0.000007 -0.000196 -0.001775 -0.028543 10 H -0.000031 -0.000065 0.000010 0.000057 -0.005268 -0.035627 11 H -0.013559 -0.003455 0.004151 -0.011069 -0.042341 0.377837 12 H 0.000384 -0.000150 0.002425 -0.048386 0.359643 -0.051142 13 H 0.000197 0.005550 -0.044285 0.354841 -0.045780 0.004298 14 H 0.004320 -0.045686 0.354777 -0.044327 0.005588 0.000203 15 H -0.051168 0.359679 -0.048589 0.002415 -0.000156 0.000393 16 C 0.357628 -0.022323 0.005539 0.000180 0.000341 0.001863 17 H -0.034198 -0.000188 -0.000070 0.000001 0.000206 -0.001009 18 H -0.035649 -0.005250 0.000056 0.000009 -0.000065 -0.000025 19 H -0.028466 -0.001763 -0.000197 -0.000007 -0.000013 0.000255 20 H 0.377797 -0.042464 -0.010950 0.004009 -0.003433 -0.012730 7 8 9 10 11 12 1 C 0.001813 -0.000985 0.000255 -0.000031 -0.013559 0.000384 2 C 0.000332 0.000212 -0.000013 -0.000065 -0.003455 -0.000150 3 C 0.000191 -0.000001 -0.000007 0.000010 0.004151 0.002425 4 C 0.005533 -0.000070 -0.000196 0.000057 -0.011069 -0.048386 5 C -0.022607 -0.000121 -0.001775 -0.005268 -0.042341 0.359643 6 C 0.358011 -0.034136 -0.028543 -0.035627 0.377837 -0.051142 7 C 5.122176 0.367981 0.361806 0.373181 -0.060269 -0.011632 8 H 0.367981 0.573993 -0.037160 -0.030114 -0.000613 -0.000010 9 H 0.361806 -0.037160 0.579548 -0.026413 -0.000932 0.000430 10 H 0.373181 -0.030114 -0.026413 0.558923 0.004753 0.007587 11 H -0.060269 -0.000613 -0.000932 0.004753 0.607385 0.006538 12 H -0.011632 -0.000010 0.000430 0.007587 0.006538 0.611067 13 H -0.000192 -0.000000 0.000008 -0.000001 -0.000012 -0.001534 14 H 0.000005 -0.000000 0.000000 -0.000000 -0.000075 -0.000219 15 H 0.000018 -0.000005 0.000000 -0.000001 -0.000077 0.000020 16 C -0.001752 0.000006 0.000039 0.000055 0.001438 0.000019 17 H 0.000025 0.004692 -0.000061 -0.000015 0.000184 -0.000005 18 H 0.000052 -0.000015 -0.000000 -0.000004 -0.000036 -0.000001 19 H 0.000038 -0.000063 0.000000 -0.000000 -0.000076 0.000000 20 H 0.001385 0.000205 -0.000076 -0.000036 -0.010373 -0.000074 13 14 15 16 17 18 1 C 0.000197 0.004320 -0.051168 0.357628 -0.034198 -0.035649 2 C 0.005550 -0.045686 0.359679 -0.022323 -0.000188 -0.005250 3 C -0.044285 0.354777 -0.048589 0.005539 -0.000070 0.000056 4 C 0.354841 -0.044327 0.002415 0.000180 0.000001 0.000009 5 C -0.045780 0.005588 -0.000156 0.000341 0.000206 -0.000065 6 C 0.004298 0.000203 0.000393 0.001863 -0.001009 -0.000025 7 C -0.000192 0.000005 0.000018 -0.001752 0.000025 0.000052 8 H -0.000000 -0.000000 -0.000005 0.000006 0.004692 -0.000015 9 H 0.000008 0.000000 0.000000 0.000039 -0.000061 -0.000000 10 H -0.000001 -0.000000 -0.000001 0.000055 -0.000015 -0.000004 11 H -0.000012 -0.000075 -0.000077 0.001438 0.000184 -0.000036 12 H -0.001534 -0.000219 0.000020 0.000019 -0.000005 -0.000001 13 H 0.611387 -0.009025 -0.000220 0.000005 -0.000000 -0.000000 14 H -0.009025 0.611560 -0.001634 -0.000191 -0.000000 -0.000002 15 H -0.000220 -0.001634 0.611426 -0.011795 -0.000009 0.007659 16 C 0.000005 -0.000191 -0.011795 5.123052 0.368060 0.372987 17 H -0.000000 -0.000000 -0.000009 0.368060 0.573999 -0.030064 18 H -0.000000 -0.000002 0.007659 0.372987 -0.030064 0.559096 19 H 0.000000 0.000008 0.000436 0.361706 -0.037218 -0.026405 20 H -0.000071 -0.000018 0.006538 -0.060333 -0.000593 0.004756 19 20 1 C -0.028466 0.377797 2 C -0.001763 -0.042464 3 C -0.000197 -0.010950 4 C -0.000007 0.004009 5 C -0.000013 -0.003433 6 C 0.000255 -0.012730 7 C 0.000038 0.001385 8 H -0.000063 0.000205 9 H 0.000000 -0.000076 10 H -0.000000 -0.000036 11 H -0.000076 -0.010373 12 H 0.000000 -0.000074 13 H 0.000000 -0.000071 14 H 0.000008 -0.000018 15 H 0.000436 0.006538 16 C 0.361706 -0.060333 17 H -0.037218 -0.000593 18 H -0.026405 0.004756 19 H 0.579748 -0.000922 20 H -0.000922 0.608147 Mulliken charges: 1 1 C -0.081930 2 C -0.123408 3 C -0.149348 4 C -0.149318 5 C -0.122889 6 C -0.084392 7 C -0.496096 8 H 0.156205 9 H 0.153087 10 H 0.153011 11 H 0.140601 12 H 0.125042 13 H 0.124834 14 H 0.124715 15 H 0.125070 16 C -0.496525 17 H 0.156266 18 H 0.152901 19 H 0.152937 20 H 0.139237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057307 2 C 0.001662 3 C -0.024633 4 C -0.024484 5 C 0.002153 6 C 0.056209 7 C -0.033793 16 C -0.034421 Electronic spatial extent (au): = 1377.3672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3823 Y= -0.3891 Z= -0.4375 Tot= 0.6992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7034 YY= -49.9642 ZZ= -47.4851 XY= -0.5091 XZ= 0.6399 YZ= 0.7206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6525 YY= -0.9133 ZZ= 1.5658 XY= -0.5091 XZ= 0.6399 YZ= 0.7206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -122.8067 YYY= 75.5972 ZZZ= -58.7035 XYY= -37.7391 XXY= 23.7256 XXZ= -14.8091 XZZ= -37.2232 YZZ= 29.8904 YYZ= -22.2138 XYZ= 1.0753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -917.7758 YYYY= -442.7915 ZZZZ= -531.5878 XXXY= 117.2424 XXXZ= -62.2590 YYYX= 113.1122 YYYZ= -114.3272 ZZZX= -84.2699 ZZZY= -97.6586 XXYY= -220.5844 XXZZ= -226.4068 YYZZ= -164.4358 XXYZ= -40.8633 YYXZ= -25.5004 ZZXY= 45.8376 N-N= 3.482201159592D+02 E-N=-1.417754519527D+03 KE= 3.089563133298D+02 B after Tr= 0.026053 -0.016580 -0.060010 Rot= 0.999915 -0.003691 0.011001 0.005874 Ang= -1.49 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,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=1.35513164 B2=1.44414354 B3=1.36690934 B4=1.44386681 B5=2.55300001 B6=1.50548272 B7=1.09906435 B8=1.09890831 B9=1.09538914 B10=1.07580148 B11=1.09375397 B12=1.0900236 B13=1.09003215 B14=1.0938224 B15=1.50564958 B16=1.09911509 B17=1.09539627 B18=1.09890878 B19=1.07540567 A1=126.41442511 A2=123.56903759 A3=123.46734804 A4=98.5947614 A5=117.49373478 A6=111.07014436 A7=111.69882376 A8=111.61815019 A9=66.98254904 A10=118.07021079 A11=117.3956816 A12=117.3635937 A13=114.98828329 A14=123.07508637 A15=111.04251627 A16=111.64301237 A17=111.70891577 A18=119.27835463 D1=-44.74135708 D2=0.33431151 D3=35.9519313 D4=135.48971804 D5=5.54417259 D6=124.15571532 D7=-114.35997578 D8=-117.21556181 D9=133.23051543 D10=-165.41918452 D11=165.82428955 D12=125.59537987 D13=167.87077587 D14=-128.36755727 D15=-8.47623548 D16=113.04179551 D17=-31.68147171 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Scan\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\C 8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening\\0,1\C,-0.424532735,0 .119978616,0.2410175945\C,-0.0664010302,0.3435561479,1.5287041004\C,1. 2588900273,0.659825861,2.0073768836\C,2.387307464,0.0087185039,1.59364 45517\C,2.3786616753,-1.0632168747,0.6263642687\C,1.6891051568,-1.0801 944705,-0.539961589\C,1.5156235374,-2.3195836279,-1.3767990129\H,0.457 2244641,-2.4859062343,-1.6218921335\H,2.0472334214,-2.2403456458,-2.33 52935369\H,1.8764225007,-3.2125899851,-0.855031699\H,1.5160111508,-0.1 532523293,-1.0578086293\H,2.8573574807,-1.9901964194,0.9547801446\H,3. 2930356975,0.1508256111,2.1832320196\H,1.3374093441,1.2805477368,2.899 9625407\H,-0.799368664,0.1226300731,2.3099835365\C,-1.7573241547,-0.45 95577252,-0.1524100693\H,-1.6307261806,-1.3182728464,-0.8266765453\H,- 2.3201222589,-0.807510691,0.720561881\H,-2.3745331653,0.2711373752,-0. 6934629468\H,0.0972299528,0.6335039042,-0.5467341651\\Version=ES64L-G1 6RevC.01\HF=-312.0457158,-312.0447717,-312.0422527,-312.0385591,-312.0 340084,-312.0288527,-312.0232917,-312.0174852,-312.0115632,-312.005636 ,-311.9998107,-311.9942291,-311.9891493,-311.9850453,-311.9829998,-311 .9833594,-311.9849566,-311.987189,-311.9897437,-311.9924278,-311.99511 9\RMSD=8.595e-09,7.501e-09,6.482e-09,3.032e-09,3.443e-09,3.976e-09,3.0 78e-09,8.659e-09,5.350e-09,8.720e-09,6.425e-09,4.619e-09,7.750e-09,8.7 48e-09,7.263e-09,8.665e-09,3.615e-09,5.775e-09,6.214e-09,2.802e-09,3.2 34e-09\PG=C01 [X(C8H12)]\\@ The archive entry for this job was punched. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 6 hours 1 minutes 34.0 seconds. Elapsed time: 0 days 0 hours 30 minutes 34.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:28:32 2021.