Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199573/Gau-602084.inp" -scrdir="/scratch/webmo-1704971/199573/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 602085. 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 18-Jan-2025 ****************************************** --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------ C6H10 2,3-dimethyl-1,3-butadiene C2h ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 C 2 B8 1 A7 7 D6 0 H 9 B9 2 A8 3 D7 0 H 9 B10 2 A9 3 D8 0 H 9 B11 2 A10 3 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 Variables: B1 1.33947 B2 1.48015 B3 1.33947 B4 1.08139 B5 1.08328 B6 1.08328 B7 1.08139 B8 1.50936 B9 1.09327 B10 1.09327 B11 1.08987 B12 1.50936 B13 1.09327 B14 1.08987 B15 1.09327 A1 121.59027 A2 121.59027 A3 122.66166 A4 120.92698 A5 120.92698 A6 122.66166 A7 119.87806 A8 111.45394 A9 111.45394 A10 110.62824 A11 119.87806 A12 111.45394 A13 110.62824 A14 111.45394 D1 0. D2 0. D3 180. D4 180. D5 0. D6 0. D7 -59.81834 D8 59.81834 D9 180. D10 180. D11 -120.18166 D12 0. D13 120.18166 The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 estimate D2E/DX2 ! ! R2 R(1,7) 1.0833 estimate D2E/DX2 ! ! R3 R(1,8) 1.0814 estimate D2E/DX2 ! ! R4 R(2,3) 1.4802 estimate D2E/DX2 ! ! R5 R(2,9) 1.5094 estimate D2E/DX2 ! ! R6 R(3,4) 1.3395 estimate D2E/DX2 ! ! R7 R(3,13) 1.5094 estimate D2E/DX2 ! ! R8 R(4,5) 1.0814 estimate D2E/DX2 ! ! R9 R(4,6) 1.0833 estimate D2E/DX2 ! ! R10 R(9,10) 1.0933 estimate D2E/DX2 ! ! R11 R(9,11) 1.0933 estimate D2E/DX2 ! ! R12 R(9,12) 1.0899 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0899 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.927 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.6617 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.4114 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.5903 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8781 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.5317 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.5903 estimate D2E/DX2 ! ! A8 A(2,3,13) 118.5317 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.8781 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.6617 estimate D2E/DX2 ! ! A11 A(3,4,6) 120.927 estimate D2E/DX2 ! ! A12 A(5,4,6) 116.4114 estimate D2E/DX2 ! ! A13 A(2,9,10) 111.4539 estimate D2E/DX2 ! ! A14 A(2,9,11) 111.4539 estimate D2E/DX2 ! ! A15 A(2,9,12) 110.6282 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.1318 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.0022 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.0022 estimate D2E/DX2 ! ! A19 A(3,13,14) 111.4539 estimate D2E/DX2 ! ! A20 A(3,13,15) 110.6282 estimate D2E/DX2 ! ! A21 A(3,13,16) 111.4539 estimate D2E/DX2 ! ! A22 A(14,13,15) 108.0022 estimate D2E/DX2 ! ! A23 A(14,13,16) 107.1318 estimate D2E/DX2 ! ! A24 A(15,13,16) 108.0022 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 Scan ! ! D6 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,9,10) 120.1817 estimate D2E/DX2 ! ! D10 D(1,2,9,11) -120.1817 estimate D2E/DX2 ! ! D11 D(1,2,9,12) 0.0 estimate D2E/DX2 ! ! D12 D(3,2,9,10) -59.8183 estimate D2E/DX2 ! ! D13 D(3,2,9,11) 59.8183 estimate D2E/DX2 ! ! D14 D(3,2,9,12) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,3,4,6) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,13,14) 59.8183 estimate D2E/DX2 ! ! D20 D(2,3,13,15) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,13,16) -59.8183 estimate D2E/DX2 ! ! D22 D(4,3,13,14) -120.1817 estimate D2E/DX2 ! ! D23 D(4,3,13,15) 0.0 estimate D2E/DX2 ! ! D24 D(4,3,13,16) 120.1817 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= 61 Number of steps in this run= 73 maximum allowed number of steps= 100. 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 1.339467 3 6 0 1.260816 0.000000 2.114831 4 6 0 2.456200 0.000000 1.510489 5 1 0 2.566274 0.000000 0.434712 6 1 0 3.372320 0.000000 2.088598 7 1 0 -0.929259 0.000000 -0.556744 8 1 0 0.910395 0.000000 -0.583604 9 6 0 -1.308750 0.000000 2.091365 10 1 0 -1.400637 -0.879579 2.734119 11 1 0 -1.400637 0.879579 2.734119 12 1 0 -2.149798 0.000000 1.398213 13 6 0 1.180280 0.000000 3.622044 14 1 0 0.648123 -0.879579 3.994046 15 1 0 2.178336 0.000000 4.059886 16 1 0 0.648123 0.879579 3.994046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339467 0.000000 3 C 2.462147 1.480151 0.000000 4 C 2.883487 2.462147 1.339467 0.000000 5 H 2.602833 2.721092 2.127679 1.081394 0.000000 6 H 3.966709 3.454525 2.111667 1.083275 1.839850 7 H 1.083275 2.111667 3.454525 3.966709 3.633419 8 H 1.081394 2.127679 2.721092 2.602833 1.943940 9 C 2.467110 1.509363 2.569673 3.809496 4.214298 10 H 3.195443 2.163446 2.870629 4.140788 4.668760 11 H 3.195443 2.163446 2.870629 4.140788 4.668760 12 H 2.564495 2.150601 3.485087 4.607366 4.813488 13 C 3.809496 2.569673 1.509363 2.467110 3.475638 14 H 4.140788 2.870629 2.163446 3.195443 4.137852 15 H 4.607366 3.485087 2.150601 2.564495 3.645872 16 H 4.140788 2.870629 2.163446 3.195443 4.137852 6 7 8 9 10 6 H 0.000000 7 H 5.049892 0.000000 8 H 3.633419 1.839850 0.000000 9 C 4.681071 2.675163 3.475638 0.000000 10 H 4.896068 3.438843 4.137852 1.093269 0.000000 11 H 4.896068 3.438843 4.137852 1.093269 1.759158 12 H 5.565107 2.304686 3.645872 1.089872 1.766224 13 C 2.675163 4.681071 4.214298 2.922028 2.867613 14 H 3.438843 4.896068 4.668760 2.867613 2.405168 15 H 2.304686 5.565107 4.813488 4.004353 3.916678 16 H 3.438843 4.896068 4.668760 2.867613 2.979844 11 12 13 14 15 11 H 0.000000 12 H 1.766224 0.000000 13 C 2.867613 4.004353 0.000000 14 H 2.979844 3.916678 1.093269 0.000000 15 H 3.916678 5.081067 1.089872 1.766224 0.000000 16 H 2.405168 3.916678 1.093269 1.759158 1.766224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2V[SGV(C6H6),X(H4)] Deg. of freedom 14 Full point group C2V NOp 4 Rotational constants (GHZ): 4.8113011 3.3474382 2.0233197 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5126653693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.81D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.692720143 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.18414 -10.18383 -10.16722 -10.16720 -10.15795 Alpha occ. eigenvalues -- -10.15792 -0.83388 -0.76059 -0.70643 -0.67049 Alpha occ. eigenvalues -- -0.59860 -0.50221 -0.48839 -0.45327 -0.43711 Alpha occ. eigenvalues -- -0.41210 -0.40410 -0.38925 -0.38745 -0.34964 Alpha occ. eigenvalues -- -0.34583 -0.30413 -0.22536 Alpha virt. eigenvalues -- -0.04303 0.00309 0.02065 0.02435 0.04205 Alpha virt. eigenvalues -- 0.04545 0.04860 0.05059 0.06209 0.07593 Alpha virt. eigenvalues -- 0.08097 0.08565 0.08854 0.10412 0.11147 Alpha virt. eigenvalues -- 0.12089 0.12487 0.12497 0.13235 0.15286 Alpha virt. eigenvalues -- 0.15389 0.16868 0.17691 0.18276 0.18946 Alpha virt. eigenvalues -- 0.20533 0.20640 0.21023 0.21370 0.22001 Alpha virt. eigenvalues -- 0.23656 0.24127 0.24626 0.26807 0.28330 Alpha virt. eigenvalues -- 0.29881 0.30475 0.33312 0.33563 0.39729 Alpha virt. eigenvalues -- 0.40951 0.41177 0.41667 0.43562 0.45291 Alpha virt. eigenvalues -- 0.46758 0.51302 0.51334 0.51866 0.52278 Alpha virt. eigenvalues -- 0.52842 0.55015 0.55153 0.56188 0.57652 Alpha virt. eigenvalues -- 0.59745 0.61588 0.61842 0.62360 0.63233 Alpha virt. eigenvalues -- 0.65777 0.66222 0.66282 0.66360 0.67541 Alpha virt. eigenvalues -- 0.68901 0.72046 0.72376 0.73327 0.76265 Alpha virt. eigenvalues -- 0.77001 0.79524 0.79855 0.81336 0.82345 Alpha virt. eigenvalues -- 0.87286 0.90750 0.91665 0.91763 0.94862 Alpha virt. eigenvalues -- 0.99793 1.01052 1.05388 1.09923 1.10968 Alpha virt. eigenvalues -- 1.11387 1.11801 1.13012 1.15481 1.17924 Alpha virt. eigenvalues -- 1.22679 1.25256 1.26084 1.28116 1.32204 Alpha virt. eigenvalues -- 1.33751 1.35400 1.38793 1.43608 1.45262 Alpha virt. eigenvalues -- 1.47346 1.48757 1.49795 1.50345 1.53203 Alpha virt. eigenvalues -- 1.70920 1.73050 1.73703 1.74866 1.77089 Alpha virt. eigenvalues -- 1.79653 1.84028 1.85479 1.92226 1.99902 Alpha virt. eigenvalues -- 2.00841 2.03982 2.05640 2.08004 2.15169 Alpha virt. eigenvalues -- 2.18139 2.18374 2.22675 2.23246 2.30810 Alpha virt. eigenvalues -- 2.33267 2.33835 2.34596 2.37631 2.39362 Alpha virt. eigenvalues -- 2.40576 2.47540 2.47664 2.52388 2.58321 Alpha virt. eigenvalues -- 2.61694 2.65528 2.71516 2.73553 2.74674 Alpha virt. eigenvalues -- 2.76714 2.81176 2.85061 2.85224 2.89229 Alpha virt. eigenvalues -- 2.91507 2.95598 2.95730 2.98665 3.06301 Alpha virt. eigenvalues -- 3.10700 3.12732 3.14892 3.18873 3.21971 Alpha virt. eigenvalues -- 3.24334 3.26109 3.28572 3.32679 3.33829 Alpha virt. eigenvalues -- 3.34765 3.36875 3.42024 3.46947 3.49589 Alpha virt. eigenvalues -- 3.50852 3.57437 3.58541 3.60606 3.60677 Alpha virt. eigenvalues -- 3.66230 3.67478 3.67485 3.67739 3.70976 Alpha virt. eigenvalues -- 3.71143 3.81220 3.83013 3.83149 3.86798 Alpha virt. eigenvalues -- 3.99404 4.02559 4.17624 4.18406 4.18443 Alpha virt. eigenvalues -- 4.22560 4.22922 4.24327 4.35267 4.35467 Alpha virt. eigenvalues -- 4.70252 4.84634 5.05962 23.79400 23.87560 Alpha virt. eigenvalues -- 23.99620 24.09447 24.16318 24.29645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.109584 0.101083 0.232116 -0.542580 -0.058738 0.011854 2 C 0.101083 5.180630 -0.115209 0.232043 0.028467 0.042740 3 C 0.232116 -0.115209 5.180638 0.101268 -0.104134 -0.023390 4 C -0.542580 0.232043 0.101268 6.109197 0.494636 0.355097 5 H -0.058738 0.028467 -0.104134 0.494636 0.598938 -0.041999 6 H 0.011854 0.042740 -0.023390 0.355097 -0.041999 0.582480 7 H 0.355033 -0.023337 0.042731 0.011860 0.000189 -0.000014 8 H 0.494752 -0.104254 0.028523 -0.058780 0.003012 0.000189 9 C -0.287452 0.254796 -0.006064 0.100227 0.012762 -0.000306 10 H -0.003032 -0.050772 -0.000799 0.006182 0.000044 -0.000031 11 H -0.003032 -0.050772 -0.000799 0.006182 0.000044 -0.000031 12 H -0.015335 -0.043192 0.030179 -0.003119 -0.000088 0.000024 13 C 0.100240 -0.006033 0.254773 -0.287377 -0.012036 -0.019078 14 H 0.006185 -0.000791 -0.050785 -0.003037 -0.000499 0.000610 15 H -0.003122 0.030168 -0.043185 -0.015320 0.000552 0.003132 16 H 0.006185 -0.000791 -0.050785 -0.003037 -0.000499 0.000610 7 8 9 10 11 12 1 C 0.355033 0.494752 -0.287452 -0.003032 -0.003032 -0.015335 2 C -0.023337 -0.104254 0.254796 -0.050772 -0.050772 -0.043192 3 C 0.042731 0.028523 -0.006064 -0.000799 -0.000799 0.030179 4 C 0.011860 -0.058780 0.100227 0.006182 0.006182 -0.003119 5 H 0.000189 0.003012 0.012762 0.000044 0.000044 -0.000088 6 H -0.000014 0.000189 -0.000306 -0.000031 -0.000031 0.000024 7 H 0.582482 -0.041998 -0.019063 0.000610 0.000610 0.003132 8 H -0.041998 0.598935 -0.012056 -0.000499 -0.000499 0.000552 9 C -0.019063 -0.012056 5.550157 0.415410 0.415410 0.390893 10 H 0.000610 -0.000499 0.415410 0.588862 -0.042134 -0.026626 11 H 0.000610 -0.000499 0.415410 -0.042134 0.588862 -0.026626 12 H 0.003132 0.000552 0.390893 -0.026626 -0.026626 0.564373 13 C -0.000307 0.012770 -0.260761 -0.008177 -0.008177 0.009857 14 H -0.000031 0.000044 -0.008179 -0.000111 -0.000372 0.000084 15 H 0.000024 -0.000088 0.009859 0.000084 0.000084 -0.000035 16 H -0.000031 0.000044 -0.008179 -0.000372 -0.000111 0.000084 13 14 15 16 1 C 0.100240 0.006185 -0.003122 0.006185 2 C -0.006033 -0.000791 0.030168 -0.000791 3 C 0.254773 -0.050785 -0.043185 -0.050785 4 C -0.287377 -0.003037 -0.015320 -0.003037 5 H -0.012036 -0.000499 0.000552 -0.000499 6 H -0.019078 0.000610 0.003132 0.000610 7 H -0.000307 -0.000031 0.000024 -0.000031 8 H 0.012770 0.000044 -0.000088 0.000044 9 C -0.260761 -0.008179 0.009859 -0.008179 10 H -0.008177 -0.000111 0.000084 -0.000372 11 H -0.008177 -0.000372 0.000084 -0.000111 12 H 0.009857 0.000084 -0.000035 0.000084 13 C 5.550120 0.415422 0.390882 0.415422 14 H 0.415422 0.588856 -0.026626 -0.042131 15 H 0.390882 -0.026626 0.564374 -0.026626 16 H 0.415422 -0.042131 -0.026626 0.588856 Mulliken charges: 1 1 C -0.503741 2 C 0.525223 3 C 0.524920 4 C -0.503445 5 H 0.079349 6 H 0.088110 7 H 0.088110 8 H 0.079353 9 C -0.547456 10 H 0.121359 11 H 0.121359 12 H 0.115841 13 C -0.547541 14 H 0.121359 15 H 0.115842 16 H 0.121359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336279 2 C 0.525223 3 C 0.524920 4 C -0.335986 9 C -0.188898 13 C -0.188981 Electronic spatial extent (au): = 1256.4866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3577 Y= 0.0000 Z= 0.5816 Tot= 0.6827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7577 YY= -41.7337 ZZ= -35.1269 XY= -0.0000 XZ= -0.4201 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4484 YY= -3.5276 ZZ= 3.0792 XY= -0.0000 XZ= -0.4201 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.0829 YYY= 0.0000 ZZZ= -201.3988 XYY= -26.3378 XXY= 0.0000 XXZ= -70.0205 XZZ= -20.0023 YZZ= 0.0000 YYZ= -72.0343 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.0033 YYYY= -63.7054 ZZZZ= -1155.1974 XXXY= 0.0000 XXXZ= -135.0250 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -139.3651 ZZZY= 0.0000 XXYY= -110.7345 XXZZ= -275.9390 YYZZ= -204.9009 XXYZ= 0.0000 YYXZ= -58.8573 ZZXY= 0.0000 N-N= 2.255126653693D+02 E-N=-9.942807750236D+02 KE= 2.335862786483D+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 -0.005057719 0.000000000 0.001259486 2 6 -0.004534293 -0.000000000 -0.008257651 3 6 0.009403126 0.000000000 0.000311363 4 6 0.001166691 -0.000000000 0.005077802 5 1 0.001175528 0.000000000 0.000949203 6 1 -0.000117736 0.000000000 -0.000021856 7 1 0.000072206 -0.000000000 0.000093837 8 1 -0.001380830 -0.000000000 -0.000618028 9 6 0.000375549 0.000000000 -0.000453018 10 1 -0.000295925 0.000105811 0.000484040 11 1 -0.000295925 -0.000105811 0.000484040 12 1 -0.000041888 0.000000000 0.000149720 13 6 0.000237331 0.000000000 -0.000539051 14 1 -0.000297890 0.000104595 0.000486690 15 1 -0.000110335 -0.000000000 0.000106734 16 1 -0.000297890 -0.000104595 0.000486690 ------------------------------------------------------------------- Cartesian Forces: Max 0.009403126 RMS 0.002227931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013097545 RMS 0.003292887 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00642 0.00642 0.01275 0.01417 0.02889 Eigenvalues --- 0.02889 0.02889 0.02889 0.07103 0.07103 Eigenvalues --- 0.07157 0.07157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31415 0.31415 0.34438 0.34438 Eigenvalues --- 0.34438 0.34438 0.34552 0.34827 0.34827 Eigenvalues --- 0.35601 0.35601 0.35826 0.35826 0.57325 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53948641D-03 EMin= 6.42092920D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06450872 RMS(Int)= 0.00110039 Iteration 2 RMS(Cart)= 0.00161129 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000091 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 2.53123 -0.00073 0.00000 -0.00128 -0.00128 2.52995 R2 2.04709 -0.00011 0.00000 -0.00031 -0.00031 2.04679 R3 2.04354 -0.00083 0.00000 -0.00230 -0.00230 2.04124 R4 2.79708 0.01310 0.00000 0.03763 0.03763 2.83471 R5 2.85228 0.00055 0.00000 0.00175 0.00175 2.85403 R6 2.53123 -0.00072 0.00000 -0.00126 -0.00126 2.52997 R7 2.85228 0.00057 0.00000 0.00179 0.00179 2.85407 R8 2.04354 -0.00083 0.00000 -0.00229 -0.00229 2.04125 R9 2.04709 -0.00011 0.00000 -0.00031 -0.00031 2.04678 R10 2.06598 0.00022 0.00000 0.00065 0.00065 2.06662 R11 2.06598 0.00022 0.00000 0.00065 0.00065 2.06662 R12 2.05956 -0.00006 0.00000 -0.00018 -0.00018 2.05938 R13 2.06598 0.00023 0.00000 0.00065 0.00065 2.06663 R14 2.05956 -0.00006 0.00000 -0.00017 -0.00017 2.05939 R15 2.06598 0.00023 0.00000 0.00065 0.00065 2.06663 A1 2.11057 -0.00092 0.00000 -0.00566 -0.00566 2.10492 A2 2.14085 0.00175 0.00000 0.01078 0.01078 2.15163 A3 2.03176 -0.00083 0.00000 -0.00512 -0.00512 2.02664 A4 2.12215 0.01286 0.00000 0.05091 0.05091 2.17306 A5 2.09227 -0.00592 0.00000 -0.02346 -0.02346 2.06881 A6 2.06877 -0.00693 0.00000 -0.02745 -0.02745 2.04132 A7 2.12215 0.01286 0.00000 0.05093 0.05093 2.17308 A8 2.06877 -0.00693 0.00000 -0.02743 -0.02743 2.04133 A9 2.09227 -0.00593 0.00000 -0.02349 -0.02349 2.06878 A10 2.14085 0.00176 0.00000 0.01081 0.01081 2.15166 A11 2.11057 -0.00092 0.00000 -0.00569 -0.00569 2.10489 A12 2.03176 -0.00083 0.00000 -0.00512 -0.00512 2.02664 A13 1.94524 0.00047 0.00000 0.00263 0.00262 1.94786 A14 1.94524 0.00047 0.00000 0.00263 0.00262 1.94786 A15 1.93083 0.00007 0.00000 0.00094 0.00093 1.93176 A16 1.86980 -0.00065 0.00000 -0.00494 -0.00494 1.86486 A17 1.88499 -0.00020 0.00000 -0.00080 -0.00080 1.88419 A18 1.88499 -0.00020 0.00000 -0.00080 -0.00080 1.88419 A19 1.94524 0.00047 0.00000 0.00265 0.00265 1.94789 A20 1.93083 0.00007 0.00000 0.00094 0.00093 1.93176 A21 1.94524 0.00047 0.00000 0.00265 0.00265 1.94789 A22 1.88499 -0.00021 0.00000 -0.00082 -0.00082 1.88417 A23 1.86980 -0.00066 0.00000 -0.00496 -0.00496 1.86484 A24 1.88499 -0.00021 0.00000 -0.00082 -0.00082 1.88417 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09757 0.00010 0.00000 0.00136 0.00136 2.09893 D10 -2.09757 -0.00010 0.00000 -0.00136 -0.00136 -2.09893 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -1.04403 0.00010 0.00000 0.00136 0.00136 -1.04267 D13 1.04403 -0.00010 0.00000 -0.00136 -0.00136 1.04267 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 1.04403 -0.00010 0.00000 -0.00135 -0.00136 1.04267 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -1.04403 0.00010 0.00000 0.00135 0.00136 -1.04267 D22 -2.09757 -0.00010 0.00000 -0.00135 -0.00136 -2.09892 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.09757 0.00010 0.00000 0.00135 0.00136 2.09892 Item Value Threshold Converged? Maximum Force 0.013098 0.000450 NO RMS Force 0.003319 0.000300 NO Maximum Displacement 0.225722 0.001800 NO RMS Displacement 0.064587 0.001200 NO Predicted change in Energy=-1.282031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060207 0.000000 -0.029515 2 6 0 0.007922 0.000000 1.307542 3 6 0 1.285701 0.000000 2.093336 4 6 0 2.509688 0.000000 1.550895 5 1 0 2.685721 -0.000000 0.485151 6 1 0 3.391497 -0.000000 2.179818 7 1 0 -1.019312 -0.000000 -0.532754 8 1 0 0.811496 -0.000000 -0.667418 9 6 0 -1.280485 0.000000 2.095565 10 1 0 -1.356648 -0.878247 2.742762 11 1 0 -1.356648 0.878247 2.742762 12 1 0 -2.140794 0.000000 1.426621 13 6 0 1.163777 -0.000000 3.598716 14 1 0 0.620573 -0.878244 3.958728 15 1 0 2.148933 0.000000 4.064651 16 1 0 0.620573 0.878244 3.958728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338792 0.000000 3 C 2.513556 1.500064 0.000000 4 C 3.016961 2.513574 1.338801 0.000000 5 H 2.793744 2.801238 2.132209 1.080184 0.000000 6 H 4.098221 3.494202 2.107572 1.083112 1.835760 7 H 1.083112 2.107581 3.494200 4.098223 3.842317 8 H 1.080179 2.132182 2.801184 2.793702 2.200258 9 C 2.450519 1.510289 2.566187 3.829110 4.280680 10 H 3.183959 2.166385 2.859209 4.140099 4.712629 11 H 3.183959 2.166385 2.859209 4.140099 4.712629 12 H 2.539522 2.152012 3.490755 4.652142 4.917480 13 C 3.829125 2.566219 1.510309 2.450520 3.465631 14 H 4.140152 2.859273 2.166425 3.183980 4.135443 15 H 4.652150 3.490785 2.152035 2.539511 3.619525 16 H 4.140152 2.859273 2.166425 3.183980 4.135443 6 7 8 9 10 6 H 0.000000 7 H 5.178155 0.000000 8 H 3.842286 1.835754 0.000000 9 C 4.672742 2.641263 3.465611 0.000000 10 H 4.861389 3.407950 4.135396 1.093610 0.000000 11 H 4.861389 3.407950 4.135396 1.093610 1.756494 12 H 5.583327 2.257625 3.619532 1.089778 1.765908 13 C 2.641214 4.672785 4.280654 2.869474 2.802947 14 H 3.407911 4.861476 4.712642 2.802983 2.321201 15 H 2.257557 5.583360 4.917441 3.954518 3.848091 16 H 3.407911 4.861476 4.712642 2.802983 2.910882 11 12 13 14 15 11 H 0.000000 12 H 1.765908 0.000000 13 C 2.802947 3.954514 0.000000 14 H 2.910882 3.848119 1.093615 0.000000 15 H 3.848091 5.035966 1.089784 1.765904 0.000000 16 H 2.321201 3.848119 1.093615 1.756489 1.765904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 4.8658895 3.2649949 2.0020572 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7883420242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.89D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.007772 0.000000 -0.012664 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693136396 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001882767 -0.000000000 0.002295807 2 6 0.000812395 0.000000000 -0.001040802 3 6 0.000557544 0.000000000 -0.001201935 4 6 -0.002902468 -0.000000000 -0.000639297 5 1 -0.000680793 0.000000000 -0.001951847 6 1 -0.000163878 0.000000000 -0.000078622 7 1 0.000143953 0.000000000 0.000109530 8 1 0.002050733 0.000000000 -0.000275364 9 6 -0.000876856 0.000000000 0.000945242 10 1 -0.000355259 0.000181452 -0.000016376 11 1 -0.000355259 -0.000181452 -0.000016376 12 1 0.000056704 -0.000000000 0.000065465 13 6 -0.000445674 0.000000000 0.001207485 14 1 0.000178903 0.000182686 0.000311710 15 1 -0.000081716 -0.000000000 -0.000026330 16 1 0.000178903 -0.000182686 0.000311710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902468 RMS 0.000838468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008244725 RMS 0.001995818 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.16D-04 DEPred=-1.28D-03 R= 3.25D-01 Trust test= 3.25D-01 RLast= 9.84D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.00642 0.01291 0.01448 0.02889 Eigenvalues --- 0.02889 0.02889 0.02889 0.07080 0.07085 Eigenvalues --- 0.07132 0.07132 0.15873 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.24999 0.25000 0.25000 Eigenvalues --- 0.30778 0.31415 0.32470 0.34436 0.34438 Eigenvalues --- 0.34438 0.34438 0.34824 0.34827 0.35283 Eigenvalues --- 0.35601 0.35606 0.35826 0.42980 0.57325 Eigenvalues --- 0.581701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.19872053D-05 EMin= 6.42092920D-03 Quartic linear search produced a step of -0.41019. Iteration 1 RMS(Cart)= 0.02917598 RMS(Int)= 0.00022214 Iteration 2 RMS(Cart)= 0.00035294 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000102 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 2.52995 -0.00233 0.00052 -0.00291 -0.00239 2.52756 R2 2.04679 -0.00018 0.00013 -0.00041 -0.00029 2.04650 R3 2.04124 0.00182 0.00094 0.00212 0.00306 2.04431 R4 2.83471 -0.00394 -0.01544 0.00747 -0.00797 2.82674 R5 2.85403 0.00182 -0.00072 0.00406 0.00334 2.85737 R6 2.52997 -0.00234 0.00052 -0.00291 -0.00240 2.52757 R7 2.85407 0.00181 -0.00073 0.00407 0.00334 2.85741 R8 2.04125 0.00181 0.00094 0.00212 0.00306 2.04431 R9 2.04678 -0.00018 0.00013 -0.00041 -0.00029 2.04650 R10 2.06662 -0.00013 -0.00026 0.00002 -0.00025 2.06638 R11 2.06662 -0.00013 -0.00026 0.00002 -0.00025 2.06638 R12 2.05938 -0.00008 0.00007 -0.00021 -0.00014 2.05924 R13 2.06663 -0.00013 -0.00027 0.00002 -0.00025 2.06638 R14 2.05939 -0.00009 0.00007 -0.00021 -0.00014 2.05925 R15 2.06663 -0.00013 -0.00027 0.00002 -0.00025 2.06638 A1 2.10492 0.00063 0.00232 0.00055 0.00288 2.10779 A2 2.15163 -0.00133 -0.00442 -0.00150 -0.00592 2.14571 A3 2.02664 0.00069 0.00210 0.00094 0.00304 2.02968 A4 2.17306 -0.00824 -0.02088 -0.00129 -0.02218 2.15088 A5 2.06881 0.00375 0.00962 0.00048 0.01010 2.07891 A6 2.04132 0.00450 0.01126 0.00082 0.01208 2.05339 A7 2.17308 -0.00824 -0.02089 -0.00127 -0.02216 2.15092 A8 2.04133 0.00451 0.01125 0.00086 0.01211 2.05344 A9 2.06878 0.00373 0.00964 0.00041 0.01005 2.07883 A10 2.15166 -0.00132 -0.00443 -0.00148 -0.00591 2.14574 A11 2.10489 0.00063 0.00233 0.00053 0.00286 2.10775 A12 2.02664 0.00069 0.00210 0.00095 0.00305 2.02969 A13 1.94786 0.00047 -0.00108 0.00280 0.00172 1.94958 A14 1.94786 0.00047 -0.00108 0.00280 0.00172 1.94958 A15 1.93176 -0.00021 -0.00038 -0.00096 -0.00134 1.93042 A16 1.86486 -0.00032 0.00203 -0.00184 0.00018 1.86504 A17 1.88419 -0.00023 0.00033 -0.00154 -0.00121 1.88298 A18 1.88419 -0.00023 0.00033 -0.00154 -0.00121 1.88298 A19 1.94789 0.00048 -0.00109 0.00283 0.00174 1.94963 A20 1.93176 -0.00022 -0.00038 -0.00100 -0.00138 1.93038 A21 1.94789 0.00048 -0.00109 0.00283 0.00174 1.94963 A22 1.88417 -0.00023 0.00034 -0.00155 -0.00121 1.88296 A23 1.86484 -0.00032 0.00203 -0.00184 0.00019 1.86503 A24 1.88417 -0.00023 0.00034 -0.00155 -0.00121 1.88296 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 2.09893 -0.00011 -0.00056 -0.00073 -0.00129 2.09764 D10 -2.09893 0.00011 0.00056 0.00073 0.00129 -2.09764 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04267 -0.00011 -0.00056 -0.00073 -0.00129 -1.04395 D13 1.04267 0.00011 0.00056 0.00073 0.00129 1.04395 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 1.04267 0.00012 0.00056 0.00075 0.00131 1.04398 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -1.04267 -0.00012 -0.00056 -0.00075 -0.00131 -1.04398 D22 -2.09892 0.00012 0.00056 0.00075 0.00131 -2.09761 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.09892 -0.00012 -0.00056 -0.00075 -0.00131 2.09761 Item Value Threshold Converged? Maximum Force 0.008245 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.097096 0.001800 NO RMS Displacement 0.029305 0.001200 NO Predicted change in Energy=-2.843674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035056 -0.000000 -0.018034 2 6 0 0.003364 -0.000000 1.318942 3 6 0 1.277546 -0.000000 2.102534 4 6 0 2.488068 -0.000000 1.533651 5 1 0 2.634340 0.000000 0.461784 6 1 0 3.385209 0.000000 2.140233 7 1 0 -0.981119 0.000000 -0.545071 8 1 0 0.855561 0.000000 -0.632113 9 6 0 -1.295988 -0.000000 2.092246 10 1 0 -1.382216 -0.878201 2.738022 11 1 0 -1.382216 0.878201 2.738022 12 1 0 -2.147184 -0.000000 1.411860 13 6 0 1.173732 -0.000000 3.611041 14 1 0 0.636366 -0.878200 3.979426 15 1 0 2.165014 0.000000 4.063619 16 1 0 0.636366 0.878200 3.979426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337528 0.000000 3 C 2.493939 1.495846 0.000000 4 C 2.962074 2.493964 1.337532 0.000000 5 H 2.712177 2.767084 2.129073 1.081801 0.000000 6 H 4.044296 3.480143 2.108000 1.082961 1.838748 7 H 1.082960 2.108021 3.480141 4.044298 3.753039 8 H 1.081801 2.129051 2.767014 2.712123 2.088220 9 C 2.458298 1.512056 2.573555 3.825063 4.255101 10 H 3.190912 2.169067 2.872179 4.147390 4.699491 11 H 3.190912 2.169067 2.872179 4.147390 4.699491 12 H 2.550623 2.152554 3.493680 4.636851 4.874999 13 C 3.825095 2.573612 1.512075 2.458257 3.471482 14 H 4.147497 2.872299 2.169117 3.190901 4.139678 15 H 4.636831 3.493706 2.152546 2.550510 3.632283 16 H 4.147497 2.872299 2.169117 3.190901 4.139678 6 7 8 9 10 6 H 0.000000 7 H 5.125981 0.000000 8 H 3.753001 1.838742 0.000000 9 C 4.681443 2.656047 3.471498 0.000000 10 H 4.884355 3.422107 4.139649 1.093480 0.000000 11 H 4.884355 3.422107 4.139649 1.093480 1.756402 12 H 5.580134 2.278001 3.632396 1.089705 1.764969 13 C 2.655919 4.681522 4.255066 2.899354 2.840117 14 H 3.421988 4.884524 4.699529 2.840190 2.369759 15 H 2.277781 5.580160 4.874891 3.983071 3.887323 16 H 3.421988 4.884524 4.699529 2.840190 2.949695 11 12 13 14 15 11 H 0.000000 12 H 1.764969 0.000000 13 C 2.840117 3.983073 0.000000 14 H 2.949695 3.887387 1.093483 0.000000 15 H 3.887323 5.062299 1.089710 1.764961 0.000000 16 H 2.369759 3.887387 1.093483 1.756400 1.764961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 4.8370150 3.2896561 2.0063471 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8921649837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.003022 -0.000000 0.004896 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693467374 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019233 0.000000000 0.000565197 2 6 -0.000589023 0.000000000 -0.000775426 3 6 0.000952189 -0.000000000 0.000172047 4 6 -0.000492762 0.000000000 0.000269484 5 1 -0.000029509 -0.000000000 -0.000138753 6 1 0.000015367 -0.000000000 -0.000046082 7 1 0.000033396 -0.000000000 -0.000034120 8 1 0.000136343 -0.000000000 -0.000036709 9 6 0.000279981 -0.000000000 0.000099015 10 1 0.000027880 0.000014967 0.000083530 11 1 0.000027880 -0.000014967 0.000083530 12 1 -0.000020986 0.000000000 -0.000057283 13 6 -0.000212672 0.000000000 -0.000204813 14 1 -0.000085505 0.000014859 0.000014326 15 1 0.000062157 -0.000000000 -0.000008267 16 1 -0.000085505 -0.000014859 0.000014326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952189 RMS 0.000240611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512276 RMS 0.000162156 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-04 DEPred=-2.84D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 5.0454D-01 1.2496D-01 Trust test= 1.16D+00 RLast= 4.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.00642 0.01284 0.01435 0.02889 Eigenvalues --- 0.02889 0.02889 0.02889 0.07058 0.07075 Eigenvalues --- 0.07137 0.07137 0.15930 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.24710 0.25000 0.25000 Eigenvalues --- 0.30247 0.31415 0.32608 0.34433 0.34438 Eigenvalues --- 0.34438 0.34438 0.34813 0.34827 0.35149 Eigenvalues --- 0.35601 0.35606 0.35826 0.40428 0.56901 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.77425493D-06 EMin= 6.42092920D-03 Quartic linear search produced a step of 0.00310. Iteration 1 RMS(Cart)= 0.00248538 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 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 2.52756 -0.00050 -0.00001 -0.00091 -0.00092 2.52664 R2 2.04650 -0.00001 -0.00000 -0.00004 -0.00004 2.04646 R3 2.04431 0.00013 0.00001 0.00041 0.00042 2.04472 R4 2.82674 0.00014 -0.00002 0.00049 0.00046 2.82720 R5 2.85737 -0.00016 0.00001 -0.00048 -0.00047 2.85691 R6 2.52757 -0.00050 -0.00001 -0.00091 -0.00092 2.52665 R7 2.85741 -0.00016 0.00001 -0.00046 -0.00045 2.85695 R8 2.04431 0.00013 0.00001 0.00040 0.00041 2.04472 R9 2.04650 -0.00001 -0.00000 -0.00004 -0.00004 2.04646 R10 2.06638 0.00003 -0.00000 0.00010 0.00010 2.06648 R11 2.06638 0.00003 -0.00000 0.00010 0.00010 2.06648 R12 2.05924 0.00005 -0.00000 0.00015 0.00015 2.05939 R13 2.06638 0.00004 -0.00000 0.00010 0.00010 2.06649 R14 2.05925 0.00005 -0.00000 0.00015 0.00015 2.05940 R15 2.06638 0.00004 -0.00000 0.00010 0.00010 2.06649 A1 2.10779 0.00010 0.00001 0.00062 0.00063 2.10842 A2 2.14571 -0.00010 -0.00002 -0.00064 -0.00066 2.14505 A3 2.02968 0.00000 0.00001 0.00002 0.00003 2.02972 A4 2.15088 -0.00003 -0.00007 -0.00019 -0.00026 2.15062 A5 2.07891 0.00051 0.00003 0.00209 0.00213 2.08104 A6 2.05339 -0.00048 0.00004 -0.00190 -0.00186 2.05153 A7 2.15092 -0.00003 -0.00007 -0.00019 -0.00026 2.15066 A8 2.05344 -0.00048 0.00004 -0.00188 -0.00185 2.05160 A9 2.07883 0.00051 0.00003 0.00207 0.00210 2.08093 A10 2.14574 -0.00010 -0.00002 -0.00064 -0.00066 2.14509 A11 2.10775 0.00010 0.00001 0.00061 0.00062 2.10837 A12 2.02969 0.00000 0.00001 0.00002 0.00003 2.02973 A13 1.94958 0.00000 0.00001 -0.00005 -0.00005 1.94954 A14 1.94958 0.00000 0.00001 -0.00005 -0.00005 1.94954 A15 1.93042 -0.00002 -0.00000 0.00004 0.00004 1.93046 A16 1.86504 -0.00006 0.00000 -0.00077 -0.00077 1.86427 A17 1.88298 0.00004 -0.00000 0.00042 0.00042 1.88340 A18 1.88298 0.00004 -0.00000 0.00042 0.00042 1.88340 A19 1.94963 0.00000 0.00001 -0.00004 -0.00004 1.94959 A20 1.93038 -0.00002 -0.00000 0.00003 0.00003 1.93041 A21 1.94963 0.00000 0.00001 -0.00004 -0.00004 1.94959 A22 1.88296 0.00004 -0.00000 0.00042 0.00041 1.88337 A23 1.86503 -0.00006 0.00000 -0.00077 -0.00077 1.86426 A24 1.88296 0.00004 -0.00000 0.00042 0.00041 1.88337 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 2.09764 0.00004 -0.00000 0.00053 0.00052 2.09816 D10 -2.09764 -0.00004 0.00000 -0.00053 -0.00052 -2.09816 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -1.04395 0.00004 -0.00000 0.00053 0.00052 -1.04343 D13 1.04395 -0.00004 0.00000 -0.00053 -0.00052 1.04343 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.04398 -0.00004 0.00000 -0.00052 -0.00052 1.04346 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -1.04398 0.00004 -0.00000 0.00052 0.00052 -1.04346 D22 -2.09761 -0.00004 0.00000 -0.00052 -0.00052 -2.09813 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 2.09761 0.00004 -0.00000 0.00052 0.00052 2.09813 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.006555 0.001800 NO RMS Displacement 0.002486 0.001200 NO Predicted change in Energy=-2.891218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034428 0.000000 -0.018233 2 6 0 0.003623 0.000000 1.318266 3 6 0 1.278011 0.000000 2.101988 4 6 0 2.487950 0.000000 1.533004 5 1 0 2.633276 -0.000000 0.460787 6 1 0 3.385603 -0.000000 2.138787 7 1 0 -0.979998 -0.000000 -0.546107 8 1 0 0.856941 -0.000000 -0.631610 9 6 0 -1.294077 0.000000 2.093860 10 1 0 -1.378822 -0.877993 2.740204 11 1 0 -1.378822 0.877993 2.740204 12 1 0 -2.146623 -0.000000 1.415042 13 6 0 1.171426 0.000000 3.610061 14 1 0 0.632898 -0.877992 3.977402 15 1 0 2.161930 -0.000000 4.064530 16 1 0 0.632898 0.877992 3.977402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337041 0.000000 3 C 2.493559 1.496090 0.000000 4 C 2.961203 2.493590 1.337047 0.000000 5 H 2.710370 2.765925 2.128446 1.082020 0.000000 6 H 4.043433 3.480093 2.107913 1.082938 1.838935 7 H 1.082938 2.107937 3.480088 4.043435 3.750944 8 H 1.082021 2.128419 2.765837 2.710303 2.085353 9 C 2.459197 1.511810 2.572101 3.823386 4.253354 10 H 3.191746 2.168855 2.870010 4.144892 4.697184 11 H 3.191746 2.168855 2.870010 4.144892 4.697184 12 H 2.552576 2.152423 3.492852 4.636074 4.874221 13 C 3.823428 2.572176 1.511835 2.459146 3.472021 14 H 4.145033 2.870168 2.168922 3.191735 4.139923 15 H 4.636048 3.492886 2.152414 2.552433 3.634437 16 H 4.145033 2.870168 2.168922 3.191735 4.139923 6 7 8 9 10 6 H 0.000000 7 H 5.125147 0.000000 8 H 3.750898 1.838928 0.000000 9 C 4.679895 2.658584 3.472039 0.000000 10 H 4.881836 3.424876 4.139884 1.093533 0.000000 11 H 4.881836 3.424876 4.139884 1.093533 1.755986 12 H 5.579367 2.281911 3.634580 1.089784 1.765346 13 C 2.658425 4.679996 4.253313 2.894403 2.833953 14 H 3.424728 4.882053 4.697239 2.834049 2.361710 15 H 2.281635 5.579399 4.874087 3.978382 3.880932 16 H 3.424728 4.882053 4.697239 2.834049 2.942985 11 12 13 14 15 11 H 0.000000 12 H 1.765346 0.000000 13 C 2.833953 3.978387 0.000000 14 H 2.942985 3.881017 1.093537 0.000000 15 H 3.880932 5.058005 1.089789 1.765333 0.000000 16 H 2.361710 3.881017 1.093537 1.755984 1.765333 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 4.8335467 3.2954644 2.0078844 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9452060186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000173 0.000000 -0.000295 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.693469995 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022687 -0.000000000 0.000085426 2 6 -0.000312690 -0.000000000 -0.000191607 3 6 0.000310433 0.000000000 0.000191222 4 6 -0.000065207 -0.000000000 0.000057614 5 1 -0.000000519 0.000000000 0.000024175 6 1 0.000025861 0.000000000 -0.000010414 7 1 -0.000004109 0.000000000 -0.000027034 8 1 -0.000022995 0.000000000 0.000011229 9 6 0.000035977 0.000000000 -0.000057193 10 1 -0.000005454 0.000013626 -0.000016369 11 1 -0.000005454 -0.000013626 -0.000016369 12 1 -0.000020154 0.000000000 -0.000003178 13 6 0.000036197 0.000000000 -0.000058153 14 1 0.000018698 0.000013755 -0.000002295 15 1 0.000013404 0.000000000 0.000015239 16 1 0.000018698 -0.000013755 -0.000002295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312690 RMS 0.000078755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417256 RMS 0.000063041 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 1 out of 61 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= -2.62D-06 DEPred=-2.89D-06 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-03 DXNew= 5.0454D-01 1.4825D-02 Trust test= 9.07D-01 RLast= 4.94D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00642 0.00642 0.01285 0.01436 0.02889 Eigenvalues --- 0.02889 0.02889 0.02889 0.07060 0.07062 Eigenvalues --- 0.07135 0.07135 0.15259 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16041 0.16082 0.23639 0.25000 0.25001 Eigenvalues --- 0.30668 0.31415 0.34297 0.34438 0.34438 Eigenvalues --- 0.34438 0.34486 0.34810 0.34827 0.35594 Eigenvalues --- 0.35601 0.35826 0.38647 0.41773 0.56006 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.73588196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00375 -0.00375 Iteration 1 RMS(Cart)= 0.00053887 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52664 -0.00007 -0.00000 -0.00022 -0.00022 2.52642 R2 2.04646 0.00002 -0.00000 0.00004 0.00004 2.04649 R3 2.04472 -0.00002 0.00000 -0.00001 -0.00001 2.04471 R4 2.82720 0.00042 0.00000 0.00118 0.00118 2.82838 R5 2.85691 -0.00005 -0.00000 -0.00019 -0.00019 2.85671 R6 2.52665 -0.00007 -0.00000 -0.00021 -0.00022 2.52643 R7 2.85695 -0.00005 -0.00000 -0.00019 -0.00019 2.85676 R8 2.04472 -0.00002 0.00000 -0.00001 -0.00001 2.04471 R9 2.04646 0.00002 -0.00000 0.00004 0.00004 2.04649 R10 2.06648 -0.00002 0.00000 -0.00004 -0.00004 2.06644 R11 2.06648 -0.00002 0.00000 -0.00004 -0.00004 2.06644 R12 2.05939 0.00002 0.00000 0.00006 0.00006 2.05946 R13 2.06649 -0.00002 0.00000 -0.00004 -0.00004 2.06644 R14 2.05940 0.00002 0.00000 0.00006 0.00006 2.05947 R15 2.06649 -0.00002 0.00000 -0.00004 -0.00004 2.06644 A1 2.10842 0.00003 0.00000 0.00024 0.00024 2.10866 A2 2.14505 -0.00001 -0.00000 -0.00015 -0.00015 2.14490 A3 2.02972 -0.00002 0.00000 -0.00009 -0.00009 2.02963 A4 2.15062 -0.00002 -0.00000 -0.00012 -0.00012 2.15050 A5 2.08104 -0.00010 0.00001 -0.00015 -0.00014 2.08090 A6 2.05153 0.00012 -0.00001 0.00027 0.00026 2.05179 A7 2.15066 -0.00002 -0.00000 -0.00012 -0.00012 2.15054 A8 2.05160 0.00013 -0.00001 0.00027 0.00027 2.05187 A9 2.08093 -0.00011 0.00001 -0.00016 -0.00015 2.08078 A10 2.14509 -0.00001 -0.00000 -0.00015 -0.00015 2.14494 A11 2.10837 0.00003 0.00000 0.00023 0.00024 2.10861 A12 2.02973 -0.00002 0.00000 -0.00009 -0.00009 2.02964 A13 1.94954 0.00000 -0.00000 0.00003 0.00003 1.94957 A14 1.94954 0.00000 -0.00000 0.00003 0.00003 1.94957 A15 1.93046 0.00001 0.00000 0.00003 0.00003 1.93049 A16 1.86427 0.00000 -0.00000 -0.00004 -0.00004 1.86423 A17 1.88340 -0.00001 0.00000 -0.00003 -0.00003 1.88337 A18 1.88340 -0.00001 0.00000 -0.00003 -0.00003 1.88337 A19 1.94959 0.00000 -0.00000 0.00004 0.00004 1.94963 A20 1.93041 0.00001 0.00000 0.00003 0.00003 1.93043 A21 1.94959 0.00000 -0.00000 0.00004 0.00004 1.94963 A22 1.88337 -0.00001 0.00000 -0.00004 -0.00003 1.88334 A23 1.86426 0.00000 -0.00000 -0.00004 -0.00004 1.86422 A24 1.88337 -0.00001 0.00000 -0.00004 -0.00003 1.88334 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09816 -0.00000 0.00000 0.00000 0.00000 2.09817 D10 -2.09816 0.00000 -0.00000 -0.00000 -0.00000 -2.09817 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.04343 -0.00000 0.00000 0.00000 0.00000 -1.04343 D13 1.04343 0.00000 -0.00000 -0.00000 -0.00000 1.04343 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 1.04346 0.00000 -0.00000 0.00000 -0.00000 1.04346 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04346 -0.00000 0.00000 -0.00000 0.00000 -1.04346 D22 -2.09813 0.00000 -0.00000 0.00000 -0.00000 -2.09813 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 2.09813 -0.00000 0.00000 -0.00000 0.00000 2.09813 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-3.367947D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0829 -DE/DX = 0.0 ! ! R3 R(1,8) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4961 -DE/DX = 0.0004 ! ! R5 R(2,9) 1.5118 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.337 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.5118 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.082 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0829 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8037 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.9022 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2941 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.2214 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.2346 -DE/DX = -0.0001 ! ! A6 A(3,2,9) 117.544 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.2237 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.5479 -DE/DX = 0.0001 ! ! A9 A(4,3,13) 119.2284 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 122.9044 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8008 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.2949 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.7001 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7001 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6069 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.815 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9111 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9111 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.7035 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6042 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.7035 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9093 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8143 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9093 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 120.2159 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -120.2159 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) 0.0 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -59.7841 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 59.7841 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 59.786 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -59.786 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -120.214 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 120.214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01786907 RMS(Int)= 0.01024883 Iteration 2 RMS(Cart)= 0.00035874 RMS(Int)= 0.01024814 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.01024814 Iteration 1 RMS(Cart)= 0.01078050 RMS(Int)= 0.00618261 Iteration 2 RMS(Cart)= 0.00650485 RMS(Int)= 0.00688258 Iteration 3 RMS(Cart)= 0.00392422 RMS(Int)= 0.00785715 Iteration 4 RMS(Cart)= 0.00236704 RMS(Int)= 0.00858013 Iteration 5 RMS(Cart)= 0.00142763 RMS(Int)= 0.00905303 Iteration 6 RMS(Cart)= 0.00086098 RMS(Int)= 0.00934944 Iteration 7 RMS(Cart)= 0.00051922 RMS(Int)= 0.00953187 Iteration 8 RMS(Cart)= 0.00031312 RMS(Int)= 0.00964314 Iteration 9 RMS(Cart)= 0.00018882 RMS(Int)= 0.00971068 Iteration 10 RMS(Cart)= 0.00011386 RMS(Int)= 0.00975156 Iteration 11 RMS(Cart)= 0.00006866 RMS(Int)= 0.00977627 Iteration 12 RMS(Cart)= 0.00004141 RMS(Int)= 0.00979119 Iteration 13 RMS(Cart)= 0.00002497 RMS(Int)= 0.00980019 Iteration 14 RMS(Cart)= 0.00001506 RMS(Int)= 0.00980563 Iteration 15 RMS(Cart)= 0.00000908 RMS(Int)= 0.00980890 Iteration 16 RMS(Cart)= 0.00000548 RMS(Int)= 0.00981088 Iteration 17 RMS(Cart)= 0.00000330 RMS(Int)= 0.00981207 Iteration 18 RMS(Cart)= 0.00000199 RMS(Int)= 0.00981279 Iteration 19 RMS(Cart)= 0.00000120 RMS(Int)= 0.00981323 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00981349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036146 -0.039783 -0.017818 2 6 0 0.003671 0.009465 1.317688 3 6 0 1.278498 -0.009467 2.101680 4 6 0 2.488350 0.039783 1.534726 5 1 0 2.634158 0.079267 0.463242 6 1 0 3.385520 0.041961 2.141254 7 1 0 -0.982158 -0.041965 -0.544934 8 1 0 0.854356 -0.079262 -0.631288 9 6 0 -1.294027 0.036576 2.092654 10 1 0 -1.386283 -0.826957 2.757197 11 1 0 -1.371528 0.928558 2.720491 12 1 0 -2.146481 0.029544 1.413699 13 6 0 1.172479 -0.036576 3.609471 14 1 0 0.647204 -0.928558 3.962005 15 1 0 2.163068 -0.029542 4.063787 16 1 0 0.621103 0.826955 3.991733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337006 0.000000 3 C 2.494290 1.496726 0.000000 4 C 2.964760 2.494325 1.337013 0.000000 5 H 2.715900 2.766661 2.128419 1.082080 0.000000 6 H 4.046736 3.480837 2.108021 1.082957 1.838930 7 H 1.082957 2.108047 3.480832 4.046739 3.756176 8 H 1.082080 2.128390 2.766565 2.715828 2.095429 9 C 2.458086 1.511729 2.572953 3.823306 4.252933 10 H 3.184842 2.168815 2.863398 4.154329 4.716716 11 H 3.196759 2.168815 2.878446 4.134563 4.675680 12 H 2.550993 2.152388 3.493612 4.636422 4.874459 13 C 3.823350 2.573034 1.511756 2.458030 3.471121 14 H 4.134717 2.878617 2.168886 3.196746 4.147896 15 H 4.636393 3.493648 2.152377 2.550836 3.632862 16 H 4.154481 2.863570 2.168887 3.184829 4.130578 6 7 8 9 10 6 H 0.000000 7 H 5.128281 0.000000 8 H 3.756125 1.838922 0.000000 9 C 4.679803 2.657122 3.471142 0.000000 10 H 4.889224 3.418127 4.130537 1.093535 0.000000 11 H 4.873508 3.428778 4.147853 1.093535 1.755961 12 H 5.579653 2.279694 3.633021 1.089820 1.765356 13 C 2.656949 4.679911 4.252888 2.896504 2.810398 14 H 3.428617 4.873743 4.675741 2.862575 2.365788 15 H 2.279393 5.579687 4.874313 3.980105 3.865351 16 H 3.417966 4.889460 4.716774 2.810503 2.879080 11 12 13 14 15 11 H 0.000000 12 H 1.765356 0.000000 13 C 2.862471 3.980111 0.000000 14 H 3.010899 3.900833 1.093538 0.000000 15 H 3.900738 5.059512 1.089825 1.765342 0.000000 16 H 2.365789 3.865443 1.093538 1.755958 1.765342 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8372257 3.2896245 2.0079255 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9166833946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.33D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000066 0.000306 -0.000112 Rot= 1.000000 -0.000029 0.000000 0.000048 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.693439659 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294082 0.000608868 -0.000048324 2 6 -0.000199444 -0.004340061 0.000009066 3 6 0.000084241 0.004342665 0.000182047 4 6 -0.000090693 -0.000606920 -0.000285262 5 1 -0.000061483 0.000298370 0.000000578 6 1 0.000011619 -0.000355794 -0.000016976 7 1 0.000007976 0.000354639 -0.000016631 8 1 0.000024473 -0.000302585 0.000054381 9 6 0.000056183 0.001027932 0.000115017 10 1 0.000110539 0.000067511 -0.000116764 11 1 -0.000114879 0.000066815 0.000116873 12 1 0.000013258 0.000069694 0.000009837 13 6 -0.000126400 -0.001026973 0.000001585 14 1 -0.000049581 -0.000066391 0.000153763 15 1 -0.000014494 -0.000069413 -0.000008025 16 1 0.000054602 -0.000068357 -0.000151166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342665 RMS 0.000928823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195299 RMS 0.000313898 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00642 0.00642 0.01286 0.01438 0.02889 Eigenvalues --- 0.02889 0.02889 0.02889 0.07060 0.07061 Eigenvalues --- 0.07135 0.07135 0.15259 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16041 0.16082 0.23625 0.24983 0.24991 Eigenvalues --- 0.30665 0.31415 0.34297 0.34438 0.34438 Eigenvalues --- 0.34438 0.34480 0.34810 0.34827 0.35594 Eigenvalues --- 0.35601 0.35826 0.38632 0.41761 0.56006 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.44898271D-04 EMin= 6.42092920D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03897422 RMS(Int)= 0.00046713 Iteration 2 RMS(Cart)= 0.00110810 RMS(Int)= 0.00009760 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00009760 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000546 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000596 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52658 -0.00002 0.00000 -0.00004 -0.00004 2.52653 R2 2.04649 -0.00000 0.00000 0.00003 0.00003 2.04652 R3 2.04484 0.00000 0.00000 -0.00010 -0.00010 2.04474 R4 2.82840 -0.00026 0.00000 -0.00011 -0.00011 2.82829 R5 2.85675 0.00003 0.00000 -0.00010 -0.00010 2.85666 R6 2.52659 -0.00002 0.00000 -0.00004 -0.00004 2.52654 R7 2.85680 0.00003 0.00000 -0.00010 -0.00010 2.85671 R8 2.04483 0.00000 0.00000 -0.00010 -0.00010 2.04474 R9 2.04649 -0.00000 0.00000 0.00003 0.00003 2.04652 R10 2.06648 -0.00013 0.00000 -0.00040 -0.00040 2.06608 R11 2.06648 0.00013 0.00000 0.00036 0.00036 2.06684 R12 2.05946 -0.00002 0.00000 -0.00002 -0.00002 2.05944 R13 2.06649 0.00013 0.00000 0.00036 0.00036 2.06685 R14 2.05947 -0.00002 0.00000 -0.00002 -0.00002 2.05945 R15 2.06649 -0.00013 0.00000 -0.00040 -0.00040 2.06609 A1 2.10863 0.00004 0.00000 0.00030 0.00030 2.10894 A2 2.14496 -0.00008 0.00000 -0.00041 -0.00041 2.14455 A3 2.02959 0.00003 0.00000 0.00011 0.00011 2.02970 A4 2.15091 -0.00048 0.00000 -0.00091 -0.00122 2.14968 A5 2.07963 0.00045 0.00000 0.00199 0.00168 2.08131 A6 2.05201 0.00005 0.00000 0.00046 0.00015 2.05217 A7 2.15095 -0.00048 0.00000 -0.00091 -0.00123 2.14972 A8 2.05209 0.00005 0.00000 0.00046 0.00015 2.05223 A9 2.07951 0.00045 0.00000 0.00201 0.00169 2.08120 A10 2.14500 -0.00008 0.00000 -0.00042 -0.00042 2.14458 A11 2.10858 0.00004 0.00000 0.00031 0.00031 2.10889 A12 2.02960 0.00003 0.00000 0.00011 0.00011 2.02971 A13 1.94958 -0.00019 0.00000 -0.00134 -0.00134 1.94824 A14 1.94958 0.00020 0.00000 0.00129 0.00129 1.95086 A15 1.93047 -0.00000 0.00000 0.00003 0.00003 1.93050 A16 1.86423 -0.00001 0.00000 0.00001 0.00001 1.86424 A17 1.88337 0.00008 0.00000 0.00036 0.00036 1.88373 A18 1.88337 -0.00008 0.00000 -0.00034 -0.00034 1.88303 A19 1.94964 0.00020 0.00000 0.00126 0.00126 1.95091 A20 1.93042 0.00000 0.00000 0.00004 0.00004 1.93046 A21 1.94964 -0.00019 0.00000 -0.00133 -0.00133 1.94831 A22 1.88334 -0.00008 0.00000 -0.00035 -0.00035 1.88299 A23 1.86422 -0.00000 0.00000 0.00000 0.00000 1.86422 A24 1.88334 0.00008 0.00000 0.00037 0.00037 1.88371 D1 3.12193 0.00067 0.00000 0.03457 0.03457 -3.12668 D2 0.01965 -0.00005 0.00000 -0.01320 -0.01321 0.00644 D3 -0.01966 0.00062 0.00000 0.03280 0.03280 0.01314 D4 -3.12194 -0.00010 0.00000 -0.01498 -0.01498 -3.13692 D5 0.10472 -0.00025 0.00000 0.00000 0.00001 0.10472 D6 -3.07561 0.00048 0.00000 0.04719 0.04717 -3.02844 D7 -3.07560 0.00047 0.00000 0.04710 0.04707 -3.02853 D8 0.02725 0.00120 0.00000 0.09429 0.09424 0.12149 D9 2.07962 0.00030 0.00000 0.01880 0.01882 2.09844 D10 -2.11671 0.00030 0.00000 0.01877 0.01879 -2.09791 D11 -0.01855 0.00033 0.00000 0.01921 0.01924 0.00069 D12 -1.02489 -0.00037 0.00000 -0.02625 -0.02627 -1.05116 D13 1.06198 -0.00037 0.00000 -0.02627 -0.02630 1.03568 D14 -3.12305 -0.00034 0.00000 -0.02583 -0.02585 3.13428 D15 -0.01966 0.00062 0.00000 0.03274 0.03275 0.01309 D16 3.12193 0.00067 0.00000 0.03464 0.03464 -3.12661 D17 -3.12194 -0.00010 0.00000 -0.01512 -0.01513 -3.13707 D18 0.01965 -0.00005 0.00000 -0.01323 -0.01323 0.00642 D19 1.06201 -0.00037 0.00000 -0.02616 -0.02619 1.03582 D20 -3.12305 -0.00034 0.00000 -0.02574 -0.02576 3.13438 D21 -1.02492 -0.00037 0.00000 -0.02613 -0.02615 -1.05107 D22 -2.11667 0.00030 0.00000 0.01896 0.01899 -2.09768 D23 -0.01855 0.00033 0.00000 0.01939 0.01942 0.00087 D24 2.07958 0.00030 0.00000 0.01900 0.01903 2.09861 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.104484 0.001800 NO RMS Displacement 0.038974 0.001200 NO Predicted change in Energy=-1.769338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034291 -0.076048 -0.015425 2 6 0 0.002677 -0.008806 1.319355 3 6 0 1.277467 0.008882 2.103325 4 6 0 2.485385 0.076066 1.534147 5 1 0 2.627551 0.134472 0.463091 6 1 0 3.384413 0.072632 2.137936 7 1 0 -0.978705 -0.072679 -0.545421 8 1 0 0.857460 -0.134552 -0.625458 9 6 0 -1.294885 0.064233 2.091472 10 1 0 -1.401232 -0.777347 2.781246 11 1 0 -1.358684 0.975839 2.692424 12 1 0 -2.146854 0.050865 1.412019 13 6 0 1.173923 -0.064207 3.609706 14 1 0 0.666571 -0.975893 3.937829 15 1 0 2.164723 -0.050731 4.063387 16 1 0 0.606267 0.777274 4.015955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336984 0.000000 3 C 2.493396 1.496666 0.000000 4 C 2.961938 2.493426 1.336990 0.000000 5 H 2.712692 2.764720 2.128113 1.082027 0.000000 6 H 4.043094 3.480351 2.108195 1.082971 1.838959 7 H 1.082970 2.108217 3.480347 4.043098 3.750345 8 H 1.082028 2.128089 2.764640 2.712636 2.095360 9 C 2.459225 1.511677 2.572974 3.821150 4.247595 10 H 3.190880 2.167658 2.872831 4.170054 4.736702 11 H 3.192636 2.169826 2.869030 4.114372 4.644124 12 H 2.552768 2.152355 3.493657 4.633917 4.868511 13 C 3.821190 2.573051 1.511704 2.459178 3.471843 14 H 4.114504 2.869219 2.169880 3.192552 4.141516 15 H 4.633898 3.493696 2.152353 2.552637 3.634645 16 H 4.170191 2.872959 2.167739 3.190948 4.137828 6 7 8 9 10 6 H 0.000000 7 H 5.124287 0.000000 8 H 3.750302 1.838950 0.000000 9 C 4.679536 2.659307 3.471860 0.000000 10 H 4.902928 3.426630 4.137693 1.093323 0.000000 11 H 4.860062 3.424531 4.141570 1.093727 1.755949 12 H 5.578741 2.282850 3.634776 1.089811 1.765409 13 C 2.659154 4.679632 4.247554 2.901128 2.797558 14 H 3.424278 4.860274 4.644124 2.887596 2.377586 15 H 2.282591 5.578775 4.868392 3.983787 3.858483 16 H 3.426598 4.903132 4.736796 2.797577 2.823367 11 12 13 14 15 11 H 0.000000 12 H 1.765284 0.000000 13 C 2.887420 3.983796 0.000000 14 H 3.076028 3.917820 1.093728 0.000000 15 H 3.917625 5.062586 1.089814 1.765262 0.000000 16 H 2.377434 3.858475 1.093326 1.755942 1.765398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8334510 3.2876131 2.0100523 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9108121434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.17D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000514 -0.007866 0.000865 Rot= 0.999999 0.000759 -0.000000 -0.001233 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693648789 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104960 -0.000390430 0.000059263 2 6 0.000018969 0.001638528 -0.000096623 3 6 0.000082897 -0.001640812 -0.000061822 4 6 -0.000101447 0.000388441 -0.000068329 5 1 -0.000073283 0.000448755 0.000000636 6 1 -0.000002620 0.000078416 0.000033013 7 1 -0.000030434 -0.000078412 0.000018839 8 1 0.000029735 -0.000448944 0.000063403 9 6 0.000077616 -0.000103336 0.000068670 10 1 -0.000170681 0.000014884 0.000078839 11 1 0.000226788 0.000052093 -0.000037903 12 1 -0.000010425 -0.000058906 0.000003106 13 6 -0.000096011 0.000107834 -0.000038459 14 1 -0.000065243 -0.000052179 -0.000220676 15 1 0.000001209 0.000059678 0.000010738 16 1 0.000007969 -0.000015610 0.000187308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640812 RMS 0.000364902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046540 RMS 0.000269485 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 2 out of 61 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= -2.09D-04 DEPred=-1.77D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7383D-01 Trust test= 1.18D+00 RLast= 1.58D-01 DXMaxT set to 4.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.00643 0.00967 0.01435 0.02785 Eigenvalues --- 0.02889 0.02890 0.03142 0.07059 0.07061 Eigenvalues --- 0.07136 0.07153 0.15256 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16040 Eigenvalues --- 0.16081 0.16477 0.23594 0.24999 0.25000 Eigenvalues --- 0.30669 0.31415 0.34297 0.34438 0.34438 Eigenvalues --- 0.34452 0.34466 0.34810 0.34827 0.35596 Eigenvalues --- 0.35601 0.35826 0.38764 0.41678 0.55994 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.75849299D-05 EMin= 6.42085127D-03 Quartic linear search produced a step of 0.25982. Iteration 1 RMS(Cart)= 0.01779142 RMS(Int)= 0.00010908 Iteration 2 RMS(Cart)= 0.00016168 RMS(Int)= 0.00004096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004096 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000387 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000423 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52653 -0.00010 -0.00001 -0.00022 -0.00023 2.52630 R2 2.04652 0.00002 0.00001 0.00008 0.00009 2.04660 R3 2.04474 0.00001 -0.00003 0.00001 -0.00002 2.04472 R4 2.82829 -0.00030 -0.00003 -0.00048 -0.00051 2.82778 R5 2.85666 -0.00005 -0.00003 -0.00026 -0.00028 2.85637 R6 2.52654 -0.00010 -0.00001 -0.00022 -0.00024 2.52631 R7 2.85671 -0.00005 -0.00003 -0.00026 -0.00028 2.85642 R8 2.04474 0.00001 -0.00003 0.00001 -0.00002 2.04472 R9 2.04652 0.00002 0.00001 0.00008 0.00009 2.04660 R10 2.06608 0.00005 -0.00010 0.00023 0.00012 2.06620 R11 2.06684 0.00001 0.00009 -0.00006 0.00004 2.06688 R12 2.05944 0.00001 -0.00000 0.00005 0.00004 2.05949 R13 2.06685 0.00001 0.00009 -0.00006 0.00003 2.06688 R14 2.05945 0.00001 -0.00001 0.00004 0.00004 2.05949 R15 2.06609 0.00005 -0.00010 0.00022 0.00012 2.06620 A1 2.10894 0.00001 0.00008 0.00006 0.00008 2.10902 A2 2.14455 -0.00006 -0.00011 -0.00041 -0.00057 2.14398 A3 2.02970 0.00006 0.00003 0.00039 0.00036 2.03006 A4 2.14968 -0.00007 -0.00032 -0.00011 -0.00055 2.14913 A5 2.08131 0.00030 0.00044 0.00093 0.00125 2.08255 A6 2.05217 -0.00023 0.00004 -0.00085 -0.00093 2.05123 A7 2.14972 -0.00007 -0.00032 -0.00012 -0.00056 2.14916 A8 2.05223 -0.00023 0.00004 -0.00087 -0.00095 2.05129 A9 2.08120 0.00031 0.00044 0.00096 0.00128 2.08248 A10 2.14458 -0.00007 -0.00011 -0.00044 -0.00060 2.14398 A11 2.10889 0.00001 0.00008 0.00007 0.00010 2.10899 A12 2.02971 0.00006 0.00003 0.00040 0.00037 2.03008 A13 1.94824 0.00032 -0.00035 0.00292 0.00257 1.95081 A14 1.95086 -0.00039 0.00033 -0.00353 -0.00319 1.94767 A15 1.93050 0.00003 0.00001 0.00031 0.00032 1.93082 A16 1.86424 0.00002 0.00000 0.00002 0.00002 1.86426 A17 1.88373 -0.00012 0.00009 -0.00051 -0.00042 1.88332 A18 1.88303 0.00015 -0.00009 0.00081 0.00072 1.88375 A19 1.95091 -0.00039 0.00033 -0.00355 -0.00322 1.94769 A20 1.93046 0.00003 0.00001 0.00034 0.00035 1.93081 A21 1.94831 0.00032 -0.00034 0.00292 0.00258 1.95089 A22 1.88299 0.00015 -0.00009 0.00080 0.00070 1.88369 A23 1.86422 0.00002 0.00000 0.00002 0.00002 1.86425 A24 1.88371 -0.00012 0.00010 -0.00051 -0.00042 1.88329 D1 -3.12668 -0.00020 0.00898 -0.00245 0.00654 -3.12014 D2 0.00644 0.00006 -0.00343 -0.00696 -0.01040 -0.00396 D3 0.01314 0.00025 0.00852 0.01769 0.02622 0.03936 D4 -3.13692 0.00052 -0.00389 0.01319 0.00929 -3.12763 D5 0.10472 0.00105 0.00000 0.00000 -0.00000 0.10472 D6 -3.02844 0.00078 0.01226 0.00432 0.01655 -3.01189 D7 -3.02853 0.00078 0.01223 0.00443 0.01664 -3.01189 D8 0.12149 0.00052 0.02448 0.00874 0.03320 0.15469 D9 2.09844 -0.00009 0.00489 0.00350 0.00840 2.10684 D10 -2.09791 -0.00012 0.00488 0.00311 0.00801 -2.08991 D11 0.00069 -0.00017 0.00500 0.00199 0.00700 0.00769 D12 -1.05116 0.00016 -0.00683 -0.00075 -0.00759 -1.05874 D13 1.03568 0.00014 -0.00683 -0.00114 -0.00798 1.02769 D14 3.13428 0.00008 -0.00672 -0.00226 -0.00899 3.12530 D15 0.01309 0.00025 0.00851 0.01768 0.02619 0.03928 D16 -3.12661 -0.00020 0.00900 -0.00253 0.00648 -3.12013 D17 -3.13707 0.00052 -0.00393 0.01328 0.00935 -3.12772 D18 0.00642 0.00006 -0.00344 -0.00692 -0.01037 -0.00395 D19 1.03582 0.00014 -0.00680 -0.00089 -0.00770 1.02812 D20 3.13438 0.00008 -0.00669 -0.00202 -0.00872 3.12566 D21 -1.05107 0.00017 -0.00679 -0.00049 -0.00730 -1.05837 D22 -2.09768 -0.00012 0.00493 0.00326 0.00820 -2.08948 D23 0.00087 -0.00017 0.00504 0.00213 0.00719 0.00806 D24 2.09861 -0.00009 0.00494 0.00366 0.00861 2.10722 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.060016 0.001800 NO RMS Displacement 0.017781 0.001200 NO Predicted change in Energy=-2.834416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033204 -0.087475 -0.014403 2 6 0 0.002566 -0.014607 1.319991 3 6 0 1.276973 0.014621 2.103721 4 6 0 2.483993 0.087457 1.533629 5 1 0 2.623754 0.166191 0.463569 6 1 0 3.383674 0.086399 2.136535 7 1 0 -0.977140 -0.086428 -0.545350 8 1 0 0.858717 -0.166312 -0.621878 9 6 0 -1.294170 0.075311 2.091420 10 1 0 -1.407903 -0.756516 2.791865 11 1 0 -1.348931 0.995010 2.680859 12 1 0 -2.146596 0.060638 1.412532 13 6 0 1.173647 -0.075263 3.609058 14 1 0 0.672708 -0.995148 3.923944 15 1 0 2.164118 -0.060221 4.063456 16 1 0 0.599580 0.756343 4.026640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336861 0.000000 3 C 2.492677 1.496395 0.000000 4 C 2.960284 2.492697 1.336865 0.000000 5 H 2.711499 2.763471 2.127649 1.082017 0.000000 6 H 4.041265 3.479775 2.108179 1.083016 1.839201 7 H 1.083015 2.108194 3.479772 4.041266 3.748090 8 H 1.082018 2.127643 2.763434 2.711482 2.098598 9 C 2.459884 1.511526 2.571888 3.819135 4.243617 10 H 3.195709 2.169393 2.876935 4.176398 4.746221 11 H 3.188628 2.167448 2.861751 4.102571 4.624450 12 H 2.554312 2.152469 3.492948 4.632250 4.864968 13 C 3.819176 2.571952 1.511553 2.459855 3.472061 14 H 4.102775 2.862013 2.167483 3.188478 4.138778 15 H 4.632268 3.492991 2.152485 2.554242 3.636168 16 H 4.176419 2.876932 2.169477 3.195861 4.140173 6 7 8 9 10 6 H 0.000000 7 H 5.122410 0.000000 8 H 3.748082 1.839187 0.000000 9 C 4.678074 2.660681 3.472073 0.000000 10 H 4.909091 3.430974 4.139994 1.093387 0.000000 11 H 4.849682 3.422888 4.138895 1.093747 1.756030 12 H 5.577521 2.285291 3.636239 1.089833 1.765211 13 C 2.660578 4.678153 4.243618 2.901037 2.792188 14 H 3.422559 4.849986 4.624508 2.893551 2.380649 15 H 2.285134 5.577570 4.864945 3.983346 3.855011 16 H 3.431108 4.909114 4.746279 2.791983 2.800607 11 12 13 14 15 11 H 0.000000 12 H 1.765779 0.000000 13 C 2.893171 3.983367 0.000000 14 H 3.097259 3.920504 1.093746 0.000000 15 H 3.920026 5.062042 1.089833 1.765745 0.000000 16 H 2.380080 3.854744 1.093388 1.756023 1.765195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8311803 3.2891295 2.0121744 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9411883851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.33D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000097 -0.001527 0.000172 Rot= 1.000000 0.000147 -0.000000 -0.000232 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693675330 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052511 -0.001919796 0.000040792 2 6 0.000083333 0.003602636 -0.000067392 3 6 0.000024912 -0.003598838 -0.000104539 4 6 -0.000013302 0.001917933 0.000063239 5 1 -0.000038329 -0.000060040 -0.000025950 6 1 -0.000006705 -0.000035211 0.000011532 7 1 -0.000009232 0.000034850 0.000012386 8 1 0.000038539 0.000058924 0.000020934 9 6 -0.000013246 -0.000011235 0.000019406 10 1 -0.000007507 0.000017877 -0.000017185 11 1 0.000027301 0.000035202 0.000028189 12 1 -0.000008703 -0.000039017 0.000004122 13 6 -0.000011582 0.000011603 0.000019202 14 1 -0.000036439 -0.000036090 -0.000011102 15 1 0.000001711 0.000039544 0.000008895 16 1 0.000021763 -0.000018342 -0.000002529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602636 RMS 0.000833566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503229 RMS 0.000302365 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 2 out of 61 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= -2.65D-05 DEPred=-2.83D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 7.9688D-01 1.9697D-01 Trust test= 9.36D-01 RLast= 6.57D-02 DXMaxT set to 4.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00642 0.00643 0.00978 0.01436 0.02802 Eigenvalues --- 0.02889 0.02890 0.03284 0.07062 0.07064 Eigenvalues --- 0.07135 0.07169 0.15252 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16080 0.16362 0.23575 0.24993 0.24996 Eigenvalues --- 0.30674 0.31415 0.34295 0.34438 0.34438 Eigenvalues --- 0.34443 0.34467 0.34810 0.34827 0.35594 Eigenvalues --- 0.35601 0.35826 0.38725 0.41508 0.55985 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.71849766D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95901 0.04099 Iteration 1 RMS(Cart)= 0.00087817 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52630 0.00003 0.00001 0.00005 0.00006 2.52636 R2 2.04660 0.00000 -0.00000 0.00001 0.00001 2.04661 R3 2.04472 0.00002 0.00000 0.00003 0.00003 2.04475 R4 2.82778 -0.00011 0.00002 -0.00025 -0.00023 2.82755 R5 2.85637 0.00002 0.00001 0.00004 0.00005 2.85642 R6 2.52631 0.00003 0.00001 0.00005 0.00006 2.52636 R7 2.85642 0.00002 0.00001 0.00004 0.00005 2.85647 R8 2.04472 0.00002 0.00000 0.00003 0.00003 2.04474 R9 2.04660 0.00000 -0.00000 0.00001 0.00001 2.04661 R10 2.06620 -0.00002 -0.00000 -0.00006 -0.00007 2.06613 R11 2.06688 0.00004 -0.00000 0.00011 0.00011 2.06699 R12 2.05949 0.00001 -0.00000 0.00002 0.00001 2.05950 R13 2.06688 0.00004 -0.00000 0.00012 0.00011 2.06700 R14 2.05949 0.00001 -0.00000 0.00002 0.00001 2.05950 R15 2.06620 -0.00003 -0.00000 -0.00007 -0.00007 2.06613 A1 2.10902 0.00001 -0.00000 0.00004 0.00004 2.10906 A2 2.14398 -0.00004 0.00002 -0.00026 -0.00024 2.14374 A3 2.03006 0.00004 -0.00001 0.00025 0.00024 2.03029 A4 2.14913 -0.00001 0.00002 -0.00000 0.00002 2.14915 A5 2.08255 0.00008 -0.00005 0.00017 0.00012 2.08267 A6 2.05123 -0.00006 0.00004 -0.00017 -0.00013 2.05110 A7 2.14916 -0.00001 0.00002 -0.00001 0.00002 2.14918 A8 2.05129 -0.00006 0.00004 -0.00018 -0.00014 2.05115 A9 2.08248 0.00008 -0.00005 0.00018 0.00013 2.08260 A10 2.14398 -0.00005 0.00002 -0.00027 -0.00025 2.14374 A11 2.10899 0.00001 -0.00000 0.00004 0.00004 2.10903 A12 2.03008 0.00004 -0.00002 0.00025 0.00024 2.03032 A13 1.95081 0.00001 -0.00011 0.00012 0.00001 1.95082 A14 1.94767 -0.00003 0.00013 -0.00031 -0.00018 1.94749 A15 1.93082 0.00001 -0.00001 0.00012 0.00011 1.93093 A16 1.86426 0.00001 -0.00000 0.00000 0.00000 1.86426 A17 1.88332 -0.00002 0.00002 -0.00023 -0.00021 1.88310 A18 1.88375 0.00003 -0.00003 0.00030 0.00027 1.88402 A19 1.94769 -0.00003 0.00013 -0.00031 -0.00018 1.94751 A20 1.93081 0.00001 -0.00001 0.00013 0.00012 1.93092 A21 1.95089 0.00001 -0.00011 0.00011 0.00000 1.95089 A22 1.88369 0.00003 -0.00003 0.00030 0.00027 1.88397 A23 1.86425 0.00001 -0.00000 0.00001 0.00001 1.86425 A24 1.88329 -0.00002 0.00002 -0.00023 -0.00022 1.88307 D1 -3.12014 -0.00025 -0.00027 0.00099 0.00072 -3.11942 D2 -0.00396 0.00031 0.00043 0.00063 0.00105 -0.00290 D3 0.03936 -0.00033 -0.00107 -0.00075 -0.00182 0.03754 D4 -3.12763 0.00023 -0.00038 -0.00111 -0.00149 -3.12912 D5 0.10472 0.00150 0.00000 0.00000 -0.00000 0.10472 D6 -3.01189 0.00095 -0.00068 0.00042 -0.00026 -3.01215 D7 -3.01189 0.00095 -0.00068 0.00035 -0.00033 -3.01223 D8 0.15469 0.00039 -0.00136 0.00077 -0.00060 0.15409 D9 2.10684 -0.00026 -0.00034 0.00096 0.00062 2.10746 D10 -2.08991 -0.00027 -0.00033 0.00083 0.00050 -2.08941 D11 0.00769 -0.00025 -0.00029 0.00109 0.00080 0.00850 D12 -1.05874 0.00027 0.00031 0.00062 0.00094 -1.05781 D13 1.02769 0.00026 0.00033 0.00049 0.00082 1.02852 D14 3.12530 0.00028 0.00037 0.00075 0.00112 3.12642 D15 0.03928 -0.00033 -0.00107 -0.00072 -0.00180 0.03749 D16 -3.12013 -0.00025 -0.00027 0.00102 0.00075 -3.11938 D17 -3.12772 0.00023 -0.00038 -0.00115 -0.00153 -3.12926 D18 -0.00395 0.00031 0.00043 0.00059 0.00102 -0.00293 D19 1.02812 0.00026 0.00032 0.00048 0.00079 1.02891 D20 3.12566 0.00028 0.00036 0.00074 0.00110 3.12675 D21 -1.05837 0.00027 0.00030 0.00061 0.00091 -1.05746 D22 -2.08948 -0.00027 -0.00034 0.00088 0.00054 -2.08894 D23 0.00806 -0.00025 -0.00029 0.00114 0.00085 0.00891 D24 2.10722 -0.00026 -0.00035 0.00101 0.00066 2.10788 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-3.302650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033145 -0.087354 -0.014468 2 6 0 0.002660 -0.014521 1.319959 3 6 0 1.276966 0.014584 2.103627 4 6 0 2.484030 0.087340 1.533548 5 1 0 2.623600 0.164459 0.463331 6 1 0 3.383752 0.085497 2.136399 7 1 0 -0.977056 -0.085554 -0.545468 8 1 0 0.858995 -0.164588 -0.621853 9 6 0 -1.294001 0.075046 2.091609 10 1 0 -1.407138 -0.756470 2.792464 11 1 0 -1.348939 0.995050 2.680662 12 1 0 -2.146639 0.059378 1.412995 13 6 0 1.173402 -0.074994 3.608993 14 1 0 0.672874 -0.995189 3.923835 15 1 0 2.163718 -0.058979 4.063713 16 1 0 0.598709 0.756296 4.026242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336892 0.000000 3 C 2.492612 1.496276 0.000000 4 C 2.960243 2.492628 1.336894 0.000000 5 H 2.711088 2.763182 2.127547 1.082031 0.000000 6 H 4.041199 3.479707 2.108233 1.083020 1.839354 7 H 1.083020 2.108247 3.479706 4.041202 3.747654 8 H 1.082033 2.127549 2.763159 2.711081 2.097553 9 C 2.460019 1.511555 2.571707 3.819045 4.243452 10 H 3.196003 2.169398 2.876358 4.175892 4.745505 11 H 3.188517 2.167388 2.861759 4.102616 4.624663 12 H 2.554611 2.152580 3.492857 4.632322 4.864985 13 C 3.819081 2.571764 1.511580 2.459994 3.472118 14 H 4.102787 2.862004 2.167424 3.188358 4.138261 15 H 4.632340 3.492898 2.152597 2.554554 3.636505 16 H 4.175922 2.876353 2.169474 3.196164 4.140627 6 7 8 9 10 6 H 0.000000 7 H 5.122335 0.000000 8 H 3.747652 1.839338 0.000000 9 C 4.677979 2.660906 3.472132 0.000000 10 H 4.908356 3.431747 4.140440 1.093351 0.000000 11 H 4.849936 3.422560 4.138399 1.093805 1.756049 12 H 5.577564 2.285718 3.636565 1.089841 1.765050 13 C 2.660815 4.678047 4.243458 2.900524 2.791113 14 H 3.422231 4.850193 4.624697 2.893277 2.379798 15 H 2.285584 5.577609 4.864975 3.982836 3.854035 16 H 3.431901 4.908389 4.745584 2.790924 2.798945 11 12 13 14 15 11 H 0.000000 12 H 1.766008 0.000000 13 C 2.892922 3.982854 0.000000 14 H 3.097461 3.919959 1.093807 0.000000 15 H 3.919511 5.061570 1.089841 1.765976 0.000000 16 H 2.379269 3.853789 1.093349 1.756044 1.765030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8307216 3.2897828 2.0122871 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9452728862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.32D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000022 -0.000030 -0.000031 Rot= 1.000000 0.000004 0.000000 -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) = -234.693675684 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039090 -0.001767224 0.000079984 2 6 0.000014863 0.003527843 -0.000113972 3 6 0.000095713 -0.003529469 -0.000064989 4 6 -0.000053727 0.001766746 0.000069208 5 1 -0.000012491 -0.000002409 -0.000004392 6 1 -0.000010040 0.000006945 0.000002733 7 1 0.000000170 -0.000007206 0.000011265 8 1 0.000007354 0.000002027 0.000008600 9 6 -0.000008886 -0.000003253 0.000005438 10 1 -0.000003645 0.000005572 0.000001419 11 1 0.000006828 0.000004814 -0.000000882 12 1 0.000000558 -0.000008617 0.000000357 13 6 -0.000000275 0.000004698 0.000009531 14 1 -0.000000588 -0.000004398 -0.000006767 15 1 0.000001167 0.000008997 -0.000001404 16 1 0.000002091 -0.000005066 0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529469 RMS 0.000806106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493802 RMS 0.000299004 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 2 out of 61 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= -3.54D-07 DEPred=-3.30D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.88D-03 DXMaxT set to 4.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00575 0.00642 0.00991 0.01437 0.02717 Eigenvalues --- 0.02889 0.02890 0.03677 0.07064 0.07066 Eigenvalues --- 0.07134 0.07177 0.15025 0.15367 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16053 Eigenvalues --- 0.16116 0.16245 0.23615 0.24993 0.24996 Eigenvalues --- 0.30586 0.31414 0.34278 0.34390 0.34438 Eigenvalues --- 0.34438 0.34543 0.34813 0.34827 0.35601 Eigenvalues --- 0.35639 0.35826 0.38545 0.41599 0.55977 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.13684024D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37305 -0.36301 -0.01004 Iteration 1 RMS(Cart)= 0.00038446 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 -0.00000 0.00002 -0.00002 0.00000 2.52636 R2 2.04661 -0.00001 0.00000 -0.00002 -0.00002 2.04659 R3 2.04475 0.00000 0.00001 -0.00000 0.00001 2.04475 R4 2.82755 -0.00001 -0.00009 0.00003 -0.00006 2.82749 R5 2.85642 0.00001 0.00002 0.00001 0.00003 2.85645 R6 2.52636 -0.00000 0.00002 -0.00001 0.00000 2.52637 R7 2.85647 0.00001 0.00002 0.00001 0.00003 2.85650 R8 2.04474 0.00000 0.00001 -0.00000 0.00001 2.04475 R9 2.04661 -0.00001 0.00000 -0.00002 -0.00002 2.04659 R10 2.06613 -0.00000 -0.00002 0.00001 -0.00002 2.06612 R11 2.06699 0.00000 0.00004 -0.00003 0.00002 2.06701 R12 2.05950 -0.00000 0.00001 -0.00001 -0.00000 2.05950 R13 2.06700 0.00000 0.00004 -0.00003 0.00002 2.06701 R14 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R15 2.06613 -0.00000 -0.00003 0.00001 -0.00002 2.06611 A1 2.10906 -0.00000 0.00001 -0.00004 -0.00002 2.10903 A2 2.14374 -0.00001 -0.00009 0.00001 -0.00009 2.14365 A3 2.03029 0.00001 0.00009 0.00002 0.00011 2.03041 A4 2.14915 0.00000 0.00000 0.00004 0.00004 2.14920 A5 2.08267 0.00002 0.00006 -0.00008 -0.00003 2.08265 A6 2.05110 -0.00001 -0.00006 0.00004 -0.00002 2.05108 A7 2.14918 0.00000 0.00000 0.00004 0.00004 2.14922 A8 2.05115 -0.00001 -0.00006 0.00004 -0.00002 2.05113 A9 2.08260 0.00002 0.00006 -0.00008 -0.00002 2.08258 A10 2.14374 -0.00001 -0.00010 0.00001 -0.00009 2.14364 A11 2.10903 -0.00000 0.00002 -0.00004 -0.00002 2.10901 A12 2.03032 0.00001 0.00009 0.00002 0.00011 2.03044 A13 1.95082 0.00001 0.00003 0.00003 0.00006 1.95088 A14 1.94749 -0.00001 -0.00010 0.00002 -0.00008 1.94741 A15 1.93093 -0.00000 0.00004 -0.00005 -0.00000 1.93092 A16 1.86426 0.00000 0.00000 0.00001 0.00001 1.86427 A17 1.88310 -0.00000 -0.00008 0.00004 -0.00005 1.88305 A18 1.88402 0.00001 0.00011 -0.00004 0.00007 1.88409 A19 1.94751 -0.00001 -0.00010 0.00001 -0.00009 1.94742 A20 1.93092 -0.00000 0.00005 -0.00005 -0.00000 1.93092 A21 1.95089 0.00001 0.00003 0.00004 0.00007 1.95096 A22 1.88397 0.00001 0.00011 -0.00004 0.00007 1.88404 A23 1.86425 0.00000 0.00000 0.00001 0.00001 1.86426 A24 1.88307 -0.00000 -0.00009 0.00004 -0.00005 1.88302 D1 -3.11942 -0.00029 0.00033 -0.00052 -0.00018 -3.11961 D2 -0.00290 0.00027 0.00029 -0.00049 -0.00020 -0.00310 D3 0.03754 -0.00028 -0.00042 0.00024 -0.00017 0.03737 D4 -3.12912 0.00028 -0.00046 0.00027 -0.00019 -3.12932 D5 0.10472 0.00149 -0.00000 0.00000 -0.00000 0.10472 D6 -3.01215 0.00094 0.00007 -0.00008 -0.00002 -3.01216 D7 -3.01223 0.00094 0.00004 -0.00002 0.00002 -3.01221 D8 0.15409 0.00039 0.00011 -0.00011 0.00000 0.15409 D9 2.10746 -0.00026 0.00031 0.00034 0.00065 2.10811 D10 -2.08941 -0.00026 0.00027 0.00038 0.00065 -2.08876 D11 0.00850 -0.00026 0.00037 0.00031 0.00068 0.00917 D12 -1.05781 0.00027 0.00027 0.00036 0.00064 -1.05717 D13 1.02852 0.00027 0.00023 0.00040 0.00063 1.02915 D14 3.12642 0.00027 0.00033 0.00033 0.00066 3.12708 D15 0.03749 -0.00028 -0.00041 0.00023 -0.00018 0.03731 D16 -3.11938 -0.00029 0.00035 -0.00055 -0.00021 -3.11958 D17 -3.12926 0.00028 -0.00048 0.00031 -0.00017 -3.12942 D18 -0.00293 0.00027 0.00027 -0.00046 -0.00019 -0.00312 D19 1.02891 0.00027 0.00022 0.00045 0.00067 1.02958 D20 3.12675 0.00027 0.00032 0.00038 0.00070 3.12745 D21 -1.05746 0.00027 0.00026 0.00041 0.00068 -1.05678 D22 -2.08894 -0.00026 0.00029 0.00037 0.00066 -2.08828 D23 0.00891 -0.00026 0.00039 0.00029 0.00068 0.00959 D24 2.10788 -0.00026 0.00033 0.00033 0.00066 2.10854 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.194096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,7) 1.083 -DE/DX = 0.0 ! ! R3 R(1,8) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4963 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5116 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5116 -DE/DX = 0.0 ! ! R8 R(4,5) 1.082 -DE/DX = 0.0 ! ! R9 R(4,6) 1.083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.84 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.8273 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3273 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1374 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.3283 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.5194 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1387 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.522 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.3244 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8271 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8385 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.329 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.7736 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.583 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6341 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8143 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8938 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9465 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.584 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6337 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.778 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9434 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8138 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8921 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.7299 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -0.1663 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 2.1509 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) -179.2855 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) 6.0001 -DE/DX = 0.0015 ! ! D6 D(1,2,3,13) -172.5833 -DE/DX = 0.0009 ! ! D7 D(9,2,3,4) -172.5878 -DE/DX = 0.0009 ! ! D8 D(9,2,3,13) 8.8287 -DE/DX = 0.0004 ! ! D9 D(1,2,9,10) 120.7484 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -119.7142 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) 0.4868 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -60.6079 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 58.9296 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) 179.1306 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 2.1478 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -178.7273 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) -179.2931 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -0.1682 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 58.9523 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) 179.1498 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -60.5881 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -119.6872 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) 0.5103 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 120.7724 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01788983 RMS(Int)= 0.01025173 Iteration 2 RMS(Cart)= 0.00035819 RMS(Int)= 0.01025105 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.01025105 Iteration 1 RMS(Cart)= 0.01080233 RMS(Int)= 0.00618931 Iteration 2 RMS(Cart)= 0.00652386 RMS(Int)= 0.00688998 Iteration 3 RMS(Cart)= 0.00393967 RMS(Int)= 0.00786627 Iteration 4 RMS(Cart)= 0.00237895 RMS(Int)= 0.00859136 Iteration 5 RMS(Cart)= 0.00143644 RMS(Int)= 0.00906619 Iteration 6 RMS(Cart)= 0.00086731 RMS(Int)= 0.00936419 Iteration 7 RMS(Cart)= 0.00052366 RMS(Int)= 0.00954781 Iteration 8 RMS(Cart)= 0.00031617 RMS(Int)= 0.00965994 Iteration 9 RMS(Cart)= 0.00019089 RMS(Int)= 0.00972808 Iteration 10 RMS(Cart)= 0.00011525 RMS(Int)= 0.00976938 Iteration 11 RMS(Cart)= 0.00006958 RMS(Int)= 0.00979437 Iteration 12 RMS(Cart)= 0.00004201 RMS(Int)= 0.00980948 Iteration 13 RMS(Cart)= 0.00002536 RMS(Int)= 0.00981861 Iteration 14 RMS(Cart)= 0.00001531 RMS(Int)= 0.00982413 Iteration 15 RMS(Cart)= 0.00000925 RMS(Int)= 0.00982746 Iteration 16 RMS(Cart)= 0.00000558 RMS(Int)= 0.00982947 Iteration 17 RMS(Cart)= 0.00000337 RMS(Int)= 0.00983069 Iteration 18 RMS(Cart)= 0.00000203 RMS(Int)= 0.00983142 Iteration 19 RMS(Cart)= 0.00000123 RMS(Int)= 0.00983186 Iteration 20 RMS(Cart)= 0.00000074 RMS(Int)= 0.00983213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035215 -0.127106 -0.012056 2 6 0 0.003250 -0.005074 1.318784 3 6 0 1.277752 0.005112 2.102573 4 6 0 2.482814 0.127084 1.536481 5 1 0 2.620627 0.243304 0.469504 6 1 0 3.382122 0.127741 2.139934 7 1 0 -0.979479 -0.127787 -0.542411 8 1 0 0.854821 -0.243431 -0.616414 9 6 0 -1.291723 0.111675 2.089709 10 1 0 -1.410849 -0.703603 2.808445 11 1 0 -1.338362 1.044608 2.658869 12 1 0 -2.145279 0.088357 1.412467 13 6 0 1.174068 -0.111622 3.606105 14 1 0 0.687579 -1.044752 3.904573 15 1 0 2.163565 -0.087920 4.062277 16 1 0 0.586096 0.703413 4.036748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336977 0.000000 3 C 2.492593 1.496256 0.000000 4 C 2.966993 2.492608 1.336979 0.000000 5 H 2.724445 2.762902 2.127666 1.082099 0.000000 6 H 4.046505 3.479756 2.108271 1.083010 1.839447 7 H 1.083010 2.108284 3.479754 4.046507 3.757984 8 H 1.082102 2.127670 2.762885 2.724445 2.129366 9 C 2.460335 1.511593 2.571716 3.814896 4.236611 10 H 3.190603 2.169495 2.868642 4.179539 4.756057 11 H 3.194518 2.167391 2.869506 4.086929 4.594453 12 H 2.555006 2.152599 3.492895 4.629916 4.860766 13 C 3.814931 2.571771 1.511617 2.460313 3.472286 14 H 4.087112 2.869763 2.167423 3.194359 4.146741 15 H 4.629942 3.492932 2.152617 2.554954 3.636843 16 H 4.179546 2.868622 2.169573 3.190773 4.132342 6 7 8 9 10 6 H 0.000000 7 H 5.126776 0.000000 8 H 3.757988 1.839430 0.000000 9 C 4.674143 2.661371 3.472298 0.000000 10 H 4.910256 3.427227 4.132152 1.093367 0.000000 11 H 4.836621 3.428046 4.146875 1.093838 1.756094 12 H 5.575206 2.286341 3.636899 1.089843 1.765033 13 C 2.661288 4.674207 4.236622 2.903351 2.769206 14 H 3.427718 4.836897 4.594498 2.923815 2.391920 15 H 2.286218 5.575255 4.860776 3.983702 3.837656 16 H 3.427399 4.910256 4.756117 2.768992 2.734266 11 12 13 14 15 11 H 0.000000 12 H 1.766083 0.000000 13 C 2.923427 3.983730 0.000000 14 H 3.165697 3.939494 1.093840 0.000000 15 H 3.938993 5.061492 1.089844 1.766050 0.000000 16 H 2.391339 3.837389 1.093365 1.756089 1.765013 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8295155 3.2798879 2.0164557 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9140685084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.82D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000213 0.000419 -0.000343 Rot= 1.000000 -0.000041 0.000000 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) = -234.694021792 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233774 -0.001103533 0.000159787 2 6 0.000127354 -0.000812337 0.000171184 3 6 -0.000208011 0.000812207 -0.000038214 4 6 -0.000250583 0.001101137 -0.000138717 5 1 -0.000229680 0.000213731 -0.000083698 6 1 0.000041140 -0.000327997 0.000008090 7 1 -0.000027862 0.000327390 -0.000031068 8 1 0.000177802 -0.000211937 0.000166534 9 6 0.000048834 0.000986460 -0.000051032 10 1 0.000132550 0.000031798 -0.000123416 11 1 -0.000070387 0.000083591 0.000117708 12 1 0.000003496 0.000069580 -0.000019195 13 6 0.000024360 -0.000987403 -0.000066832 14 1 -0.000071069 -0.000082484 0.000116295 15 1 0.000015450 -0.000069832 -0.000011933 16 1 0.000052832 -0.000030373 -0.000175495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103533 RMS 0.000368510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453842 RMS 0.000419389 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00642 0.00990 0.01436 0.02717 Eigenvalues --- 0.02889 0.02890 0.03678 0.07064 0.07066 Eigenvalues --- 0.07134 0.07177 0.15026 0.15366 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16053 Eigenvalues --- 0.16116 0.16245 0.23614 0.24998 0.24999 Eigenvalues --- 0.30586 0.31414 0.34279 0.34391 0.34438 Eigenvalues --- 0.34438 0.34540 0.34813 0.34827 0.35601 Eigenvalues --- 0.35639 0.35826 0.38546 0.41598 0.55977 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.93540189D-04 EMin= 5.74994915D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04960806 RMS(Int)= 0.00072072 Iteration 2 RMS(Cart)= 0.00159067 RMS(Int)= 0.00014218 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00014218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014218 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001294 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00001555 Iteration 4 RMS(Cart)= 0.00000472 RMS(Int)= 0.00001698 Iteration 5 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001792 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001851 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001888 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 -0.00021 0.00000 -0.00046 -0.00046 2.52606 R2 2.04659 0.00004 0.00000 0.00026 0.00026 2.04685 R3 2.04488 0.00008 0.00000 0.00002 0.00002 2.04489 R4 2.82751 -0.00073 0.00000 -0.00188 -0.00188 2.82563 R5 2.85650 -0.00005 0.00000 -0.00076 -0.00076 2.85574 R6 2.52652 -0.00022 0.00000 -0.00047 -0.00047 2.52605 R7 2.85654 -0.00005 0.00000 -0.00076 -0.00076 2.85579 R8 2.04487 0.00008 0.00000 0.00001 0.00001 2.04488 R9 2.04659 0.00004 0.00000 0.00026 0.00026 2.04685 R10 2.06616 -0.00012 0.00000 -0.00032 -0.00032 2.06585 R11 2.06705 0.00014 0.00000 0.00055 0.00055 2.06761 R12 2.05950 0.00001 0.00000 0.00013 0.00013 2.05964 R13 2.06706 0.00013 0.00000 0.00055 0.00055 2.06761 R14 2.05951 0.00001 0.00000 0.00013 0.00013 2.05963 R15 2.06616 -0.00012 0.00000 -0.00033 -0.00033 2.06583 A1 2.10901 0.00013 0.00000 0.00094 0.00093 2.10993 A2 2.14372 -0.00030 0.00000 -0.00251 -0.00253 2.14119 A3 2.03037 0.00017 0.00000 0.00143 0.00141 2.03178 A4 2.14904 -0.00095 0.00000 -0.00297 -0.00341 2.14563 A5 2.08297 0.00056 0.00000 0.00351 0.00306 2.08602 A6 2.05109 0.00038 0.00000 0.00012 -0.00033 2.05077 A7 2.14906 -0.00095 0.00000 -0.00298 -0.00343 2.14564 A8 2.05114 0.00038 0.00000 0.00009 -0.00036 2.05078 A9 2.08290 0.00057 0.00000 0.00356 0.00310 2.08600 A10 2.14371 -0.00030 0.00000 -0.00254 -0.00256 2.14115 A11 2.10898 0.00013 0.00000 0.00097 0.00095 2.10993 A12 2.03040 0.00017 0.00000 0.00143 0.00142 2.03182 A13 1.95089 -0.00022 0.00000 0.00075 0.00075 1.95164 A14 1.94741 0.00016 0.00000 -0.00232 -0.00232 1.94510 A15 1.93091 0.00000 0.00000 0.00059 0.00059 1.93150 A16 1.86427 0.00002 0.00000 0.00017 0.00017 1.86444 A17 1.88305 0.00010 0.00000 -0.00010 -0.00010 1.88295 A18 1.88409 -0.00005 0.00000 0.00098 0.00098 1.88507 A19 1.94742 0.00016 0.00000 -0.00232 -0.00232 1.94510 A20 1.93090 0.00000 0.00000 0.00064 0.00064 1.93154 A21 1.95097 -0.00023 0.00000 0.00072 0.00072 1.95169 A22 1.88404 -0.00005 0.00000 0.00096 0.00096 1.88500 A23 1.86426 0.00002 0.00000 0.00018 0.00018 1.86444 A24 1.88302 0.00010 0.00000 -0.00012 -0.00012 1.88291 D1 -3.13926 0.00038 0.00000 0.03767 0.03768 -3.10158 D2 0.01655 0.00020 0.00000 -0.01958 -0.01960 -0.00304 D3 0.01771 0.00027 0.00000 0.04895 0.04896 0.06667 D4 -3.10966 0.00009 0.00000 -0.00830 -0.00832 -3.11797 D5 0.20944 0.00110 0.00000 0.00000 0.00000 0.20944 D6 -2.94610 0.00128 0.00000 0.05633 0.05625 -2.88985 D7 -2.94614 0.00128 0.00000 0.05630 0.05623 -2.88991 D8 0.18152 0.00145 0.00000 0.11263 0.11247 0.29399 D9 2.08954 0.00004 0.00000 0.02339 0.02346 2.11300 D10 -2.10731 0.00003 0.00000 0.02253 0.02259 -2.08472 D11 -0.00939 0.00007 0.00000 0.02262 0.02269 0.01330 D12 -1.03862 -0.00012 0.00000 -0.03065 -0.03071 -1.06933 D13 1.04771 -0.00013 0.00000 -0.03151 -0.03158 1.01613 D14 -3.13755 -0.00009 0.00000 -0.03142 -0.03148 3.11415 D15 0.01765 0.00028 0.00000 0.04903 0.04905 0.06670 D16 -3.13924 0.00038 0.00000 0.03768 0.03770 -3.10154 D17 -3.10976 0.00010 0.00000 -0.00825 -0.00826 -3.11802 D18 0.01653 0.00020 0.00000 -0.01959 -0.01961 -0.00307 D19 1.04815 -0.00013 0.00000 -0.03138 -0.03145 1.01670 D20 -3.13717 -0.00009 0.00000 -0.03128 -0.03135 3.11466 D21 -1.03823 -0.00012 0.00000 -0.03051 -0.03058 -1.06881 D22 -2.10683 0.00003 0.00000 0.02268 0.02275 -2.08409 D23 -0.00897 0.00007 0.00000 0.02278 0.02284 0.01387 D24 2.08997 0.00004 0.00000 0.02355 0.02361 2.11359 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.138192 0.001800 NO RMS Displacement 0.049617 0.001200 NO Predicted change in Energy=-2.031648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029985 -0.168970 -0.004028 2 6 0 0.000734 -0.026217 1.324705 3 6 0 1.273636 0.026260 2.107503 4 6 0 2.473310 0.168918 1.535420 5 1 0 2.599109 0.316432 0.470825 6 1 0 3.377593 0.165900 2.131634 7 1 0 -0.970058 -0.165983 -0.542044 8 1 0 0.863319 -0.316551 -0.596642 9 6 0 -1.293769 0.145511 2.085280 10 1 0 -1.433146 -0.639931 2.832768 11 1 0 -1.320051 1.099756 2.619930 12 1 0 -2.145726 0.116245 1.406143 13 6 0 1.178944 -0.145445 3.605945 14 1 0 0.714179 -1.099935 3.870654 15 1 0 2.169357 -0.115672 4.059928 16 1 0 0.574338 0.639682 4.067567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336732 0.000000 3 C 2.489198 1.495261 0.000000 4 C 2.958134 2.489199 1.336729 0.000000 5 H 2.715371 2.756460 2.125980 1.082105 0.000000 6 H 4.035441 3.477243 2.108724 1.083147 1.840376 7 H 1.083147 2.108725 3.477243 4.035443 3.741334 8 H 1.082111 2.126010 2.756497 2.715408 2.133804 9 C 2.461962 1.511193 2.570270 3.807069 4.217841 10 H 3.199700 2.169542 2.880363 4.194967 4.769957 11 H 3.187333 2.165617 2.853452 4.053666 4.537848 12 H 2.558572 2.152723 3.491710 4.621144 4.840284 13 C 3.807095 2.570302 1.511218 2.461967 3.472633 14 H 4.053842 2.853722 2.165643 3.187137 4.137378 15 H 4.621221 3.491758 2.152771 2.558616 3.640476 16 H 4.194879 2.880232 2.169598 3.199918 4.140138 6 7 8 9 10 6 H 0.000000 7 H 5.114760 0.000000 8 H 3.741366 1.840360 0.000000 9 C 4.671637 2.665455 3.472641 0.000000 10 H 4.927897 3.439249 4.139950 1.093199 0.000000 11 H 4.814393 3.423838 4.137555 1.094132 1.756303 12 H 5.570983 2.292876 3.640441 1.089914 1.764888 13 C 2.665443 4.671664 4.217895 2.917428 2.768634 14 H 3.423493 4.814647 4.537914 2.961512 2.428954 15 H 2.292910 5.571050 4.840426 3.995083 3.841718 16 H 3.439556 4.927754 4.769983 2.768301 2.681815 11 12 13 14 15 11 H 0.000000 12 H 1.767006 0.000000 13 C 2.961035 3.995127 0.000000 14 H 3.246697 3.966354 1.094133 0.000000 15 H 3.965706 5.071124 1.089910 1.766958 0.000000 16 H 2.428174 3.841342 1.093191 1.756302 1.764852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8243826 3.2740634 2.0246183 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9556788908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.38D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001649 -0.008627 0.002725 Rot= 0.999999 0.000830 -0.000000 -0.001345 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694207692 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082100 -0.003029712 0.000192181 2 6 0.000220768 0.006057623 -0.000345636 3 6 0.000205015 -0.006061031 -0.000353535 4 6 -0.000134517 0.003031278 0.000158238 5 1 -0.000095394 -0.000049061 -0.000053789 6 1 -0.000027038 0.000049675 0.000032161 7 1 -0.000018324 -0.000050044 0.000040037 8 1 0.000089991 0.000050629 0.000065078 9 6 -0.000016090 0.000064610 0.000089559 10 1 0.000032110 -0.000070219 0.000050901 11 1 0.000026977 -0.000008428 0.000045570 12 1 -0.000002204 0.000006746 0.000022842 13 6 -0.000071903 -0.000067628 0.000053533 14 1 -0.000053691 0.000009660 -0.000001483 15 1 -0.000013941 -0.000007667 0.000009514 16 1 -0.000059657 0.000073570 -0.000005169 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061031 RMS 0.001386753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515888 RMS 0.000515866 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 3 out of 61 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= -1.86D-04 DEPred=-2.03D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 7.9688D-01 5.7407D-01 Trust test= 9.15D-01 RLast= 1.91D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00642 0.01101 0.01438 0.02736 Eigenvalues --- 0.02889 0.02891 0.03685 0.07069 0.07072 Eigenvalues --- 0.07136 0.07176 0.15018 0.15369 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16054 Eigenvalues --- 0.16115 0.16197 0.23564 0.24980 0.24988 Eigenvalues --- 0.30653 0.31414 0.34277 0.34385 0.34437 Eigenvalues --- 0.34438 0.34478 0.34812 0.34827 0.35601 Eigenvalues --- 0.35638 0.35826 0.38749 0.41309 0.55934 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.82171741D-06 EMin= 5.73261275D-03 Quartic linear search produced a step of -0.06196. Iteration 1 RMS(Cart)= 0.00389441 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52606 0.00003 0.00003 0.00004 0.00007 2.52613 R2 2.04685 -0.00000 -0.00002 0.00001 -0.00001 2.04684 R3 2.04489 0.00003 -0.00000 0.00003 0.00003 2.04492 R4 2.82563 -0.00040 0.00012 -0.00074 -0.00062 2.82501 R5 2.85574 0.00007 0.00005 0.00016 0.00021 2.85595 R6 2.52605 0.00003 0.00003 0.00005 0.00008 2.52613 R7 2.85579 0.00007 0.00005 0.00016 0.00021 2.85600 R8 2.04488 0.00003 -0.00000 0.00004 0.00003 2.04492 R9 2.04685 -0.00000 -0.00002 0.00001 -0.00001 2.04684 R10 2.06585 0.00008 0.00002 0.00016 0.00018 2.06603 R11 2.06761 0.00001 -0.00003 0.00002 -0.00001 2.06760 R12 2.05964 -0.00001 -0.00001 -0.00002 -0.00003 2.05961 R13 2.06761 0.00001 -0.00003 0.00002 -0.00001 2.06760 R14 2.05963 -0.00001 -0.00001 -0.00001 -0.00002 2.05961 R15 2.06583 0.00008 0.00002 0.00017 0.00019 2.06603 A1 2.10993 0.00002 -0.00006 0.00020 0.00014 2.11007 A2 2.14119 -0.00012 0.00016 -0.00082 -0.00066 2.14052 A3 2.03178 0.00010 -0.00009 0.00062 0.00053 2.03231 A4 2.14563 -0.00001 0.00021 -0.00017 0.00007 2.14570 A5 2.08602 0.00040 -0.00019 0.00101 0.00085 2.08688 A6 2.05077 -0.00036 0.00002 -0.00085 -0.00081 2.04996 A7 2.14564 -0.00001 0.00021 -0.00015 0.00009 2.14572 A8 2.05078 -0.00036 0.00002 -0.00085 -0.00080 2.04998 A9 2.08600 0.00040 -0.00019 0.00100 0.00083 2.08683 A10 2.14115 -0.00012 0.00016 -0.00079 -0.00063 2.14052 A11 2.10993 0.00002 -0.00006 0.00018 0.00012 2.11005 A12 2.03182 0.00009 -0.00009 0.00060 0.00051 2.03233 A13 1.95164 -0.00008 -0.00005 -0.00060 -0.00065 1.95099 A14 1.94510 -0.00001 0.00014 -0.00001 0.00014 1.94523 A15 1.93150 0.00005 -0.00004 0.00044 0.00041 1.93190 A16 1.86444 0.00000 -0.00001 -0.00011 -0.00012 1.86431 A17 1.88295 0.00002 0.00001 0.00009 0.00010 1.88305 A18 1.88507 0.00001 -0.00006 0.00019 0.00013 1.88520 A19 1.94510 -0.00000 0.00014 0.00002 0.00016 1.94526 A20 1.93154 0.00005 -0.00004 0.00042 0.00038 1.93191 A21 1.95169 -0.00008 -0.00004 -0.00061 -0.00065 1.95104 A22 1.88500 0.00001 -0.00006 0.00020 0.00014 1.88514 A23 1.86444 0.00000 -0.00001 -0.00012 -0.00013 1.86431 A24 1.88291 0.00002 0.00001 0.00010 0.00011 1.88301 D1 -3.10158 -0.00054 -0.00233 -0.00098 -0.00331 -3.10489 D2 -0.00304 0.00044 0.00121 -0.00128 -0.00006 -0.00310 D3 0.06667 -0.00053 -0.00303 -0.00052 -0.00355 0.06312 D4 -3.11797 0.00044 0.00052 -0.00081 -0.00030 -3.11827 D5 0.20944 0.00252 -0.00000 0.00000 -0.00000 0.20944 D6 -2.88985 0.00154 -0.00349 0.00017 -0.00331 -2.89316 D7 -2.88991 0.00154 -0.00348 0.00025 -0.00323 -2.89314 D8 0.29399 0.00056 -0.00697 0.00042 -0.00654 0.28745 D9 2.11300 -0.00046 -0.00145 -0.00197 -0.00343 2.10958 D10 -2.08472 -0.00051 -0.00140 -0.00252 -0.00392 -2.08864 D11 0.01330 -0.00047 -0.00141 -0.00198 -0.00339 0.00991 D12 -1.06933 0.00047 0.00190 -0.00224 -0.00033 -1.06966 D13 1.01613 0.00042 0.00196 -0.00279 -0.00083 1.01530 D14 3.11415 0.00046 0.00195 -0.00225 -0.00030 3.11385 D15 0.06670 -0.00053 -0.00304 -0.00051 -0.00355 0.06315 D16 -3.10154 -0.00054 -0.00234 -0.00101 -0.00335 -3.10489 D17 -3.11802 0.00045 0.00051 -0.00072 -0.00021 -3.11823 D18 -0.00307 0.00044 0.00121 -0.00123 -0.00001 -0.00309 D19 1.01670 0.00042 0.00195 -0.00296 -0.00101 1.01569 D20 3.11466 0.00046 0.00194 -0.00242 -0.00047 3.11419 D21 -1.06881 0.00047 0.00189 -0.00241 -0.00052 -1.06933 D22 -2.08409 -0.00051 -0.00141 -0.00277 -0.00418 -2.08827 D23 0.01387 -0.00047 -0.00142 -0.00223 -0.00365 0.01023 D24 2.11359 -0.00046 -0.00146 -0.00222 -0.00369 2.10989 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.010505 0.001800 NO RMS Displacement 0.003894 0.001200 NO Predicted change in Energy=-2.297796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029715 -0.166886 -0.004816 2 6 0 0.001268 -0.025188 1.324060 3 6 0 1.273955 0.025171 2.106721 4 6 0 2.473882 0.166844 1.534829 5 1 0 2.599448 0.311806 0.469836 6 1 0 3.377974 0.165396 2.131331 7 1 0 -0.969943 -0.165441 -0.542560 8 1 0 0.864078 -0.311847 -0.597368 9 6 0 -1.292700 0.143344 2.086477 10 1 0 -1.430643 -0.645349 2.830945 11 1 0 -1.318652 1.095264 2.625260 12 1 0 -2.145508 0.116515 1.408335 13 6 0 1.177390 -0.143307 3.605522 14 1 0 0.708620 -1.095379 3.871850 15 1 0 2.167336 -0.116142 4.060656 16 1 0 0.574995 0.645198 4.064510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336769 0.000000 3 C 2.488983 1.494933 0.000000 4 C 2.958020 2.489000 1.336771 0.000000 5 H 2.714211 2.755686 2.125673 1.082123 0.000000 6 H 4.035578 3.477090 2.108830 1.083144 1.840680 7 H 1.083143 2.108837 3.477083 4.035578 3.740757 8 H 1.082126 2.125676 2.755663 2.714199 2.130581 9 C 2.462698 1.511303 2.569454 3.806837 4.217905 10 H 3.198916 2.169256 2.879053 4.193434 4.767873 11 H 3.189308 2.165808 2.852296 4.053927 4.539953 12 H 2.560057 2.153097 3.491248 4.621395 4.840819 13 C 3.806862 2.569490 1.511328 2.462692 3.473025 14 H 4.054106 2.852523 2.165852 3.189204 4.138731 15 H 4.621437 3.491287 2.153128 2.560050 3.641957 16 H 4.193396 2.879001 2.169312 3.199044 4.138991 6 7 8 9 10 6 H 0.000000 7 H 5.115030 0.000000 8 H 3.740753 1.840672 0.000000 9 C 4.670942 2.666713 3.473026 0.000000 10 H 4.926415 3.438472 4.138876 1.093296 0.000000 11 H 4.813203 3.427253 4.138793 1.094126 1.756297 12 H 5.570814 2.295091 3.641970 1.089898 1.765017 13 C 2.666665 4.670986 4.217920 2.913934 2.766560 14 H 3.427012 4.813457 4.540043 2.954195 2.421251 15 H 2.295039 5.570867 4.840865 3.992063 3.838972 16 H 3.438617 4.926364 4.767872 2.766361 2.685103 11 12 13 14 15 11 H 0.000000 12 H 1.767073 0.000000 13 C 2.953845 3.992091 0.000000 14 H 3.234615 3.960257 1.094128 0.000000 15 H 3.959796 5.068487 1.089898 1.767033 0.000000 16 H 2.420723 3.838737 1.093294 1.756298 1.764994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8218041 3.2779231 2.0249077 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9762668328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.33D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000249 0.000269 -0.000418 Rot= 1.000000 -0.000028 -0.000000 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694210163 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122958 -0.002925762 0.000288116 2 6 0.000056521 0.005699841 -0.000372388 3 6 0.000305788 -0.005698344 -0.000219705 4 6 -0.000203917 0.002927375 0.000238324 5 1 -0.000028542 -0.000001256 -0.000013437 6 1 -0.000018691 -0.000015526 0.000006169 7 1 0.000001182 0.000014469 0.000020986 8 1 0.000023938 0.000000692 0.000020117 9 6 -0.000011283 0.000015115 0.000022410 10 1 -0.000001699 -0.000014561 0.000001804 11 1 0.000010484 -0.000014843 0.000003454 12 1 0.000004025 0.000006861 -0.000004091 13 6 -0.000012056 -0.000019568 0.000020394 14 1 -0.000006927 0.000016404 -0.000006602 15 1 0.000003313 -0.000007190 -0.000006963 16 1 0.000000823 0.000016293 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699841 RMS 0.001311611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441259 RMS 0.000489235 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-06 DEPred=-2.30D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 9.6547D-01 4.2757D-02 Trust test= 1.08D+00 RLast= 1.43D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00506 0.00642 0.01146 0.01438 0.02817 Eigenvalues --- 0.02890 0.02891 0.03756 0.07073 0.07083 Eigenvalues --- 0.07133 0.07159 0.14574 0.15355 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16073 0.16193 0.23830 0.24983 0.24991 Eigenvalues --- 0.30392 0.31415 0.34231 0.34327 0.34438 Eigenvalues --- 0.34438 0.34668 0.34811 0.34827 0.35601 Eigenvalues --- 0.35644 0.35826 0.37739 0.41289 0.55828 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.23793447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29678 -0.29678 Iteration 1 RMS(Cart)= 0.00121452 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52613 -0.00002 0.00002 -0.00005 -0.00003 2.52610 R2 2.04684 -0.00001 -0.00000 -0.00004 -0.00004 2.04681 R3 2.04492 0.00001 0.00001 0.00002 0.00002 2.04495 R4 2.82501 -0.00005 -0.00018 0.00004 -0.00014 2.82487 R5 2.85595 0.00001 0.00006 -0.00002 0.00005 2.85599 R6 2.52613 -0.00002 0.00002 -0.00005 -0.00003 2.52610 R7 2.85600 0.00001 0.00006 -0.00001 0.00005 2.85604 R8 2.04492 0.00001 0.00001 0.00001 0.00002 2.04494 R9 2.04684 -0.00001 -0.00000 -0.00003 -0.00004 2.04681 R10 2.06603 0.00001 0.00005 -0.00000 0.00005 2.06608 R11 2.06760 -0.00001 -0.00000 -0.00005 -0.00006 2.06754 R12 2.05961 -0.00000 -0.00001 0.00000 -0.00001 2.05960 R13 2.06760 -0.00001 -0.00000 -0.00006 -0.00006 2.06754 R14 2.05961 -0.00000 -0.00001 0.00000 -0.00001 2.05960 R15 2.06603 0.00001 0.00006 -0.00000 0.00006 2.06608 A1 2.11007 -0.00000 0.00004 -0.00006 -0.00002 2.11005 A2 2.14052 -0.00003 -0.00020 -0.00002 -0.00022 2.14031 A3 2.03231 0.00003 0.00016 0.00009 0.00024 2.03255 A4 2.14570 0.00001 0.00002 0.00009 0.00011 2.14581 A5 2.08688 0.00007 0.00025 -0.00020 0.00005 2.08693 A6 2.04996 -0.00005 -0.00024 0.00009 -0.00015 2.04981 A7 2.14572 0.00001 0.00003 0.00009 0.00012 2.14584 A8 2.04998 -0.00005 -0.00024 0.00009 -0.00015 2.04983 A9 2.08683 0.00007 0.00025 -0.00021 0.00004 2.08687 A10 2.14052 -0.00003 -0.00019 -0.00002 -0.00020 2.14032 A11 2.11005 -0.00000 0.00004 -0.00006 -0.00003 2.11003 A12 2.03233 0.00003 0.00015 0.00008 0.00023 2.03256 A13 1.95099 -0.00000 -0.00019 0.00012 -0.00007 1.95092 A14 1.94523 -0.00000 0.00004 -0.00004 0.00000 1.94524 A15 1.93190 -0.00001 0.00012 -0.00014 -0.00002 1.93188 A16 1.86431 0.00000 -0.00004 0.00005 0.00001 1.86433 A17 1.88305 0.00000 0.00003 0.00002 0.00005 1.88310 A18 1.88520 0.00001 0.00004 -0.00001 0.00003 1.88523 A19 1.94526 -0.00000 0.00005 -0.00002 0.00003 1.94529 A20 1.93191 -0.00001 0.00011 -0.00013 -0.00002 1.93189 A21 1.95104 -0.00001 -0.00019 0.00010 -0.00009 1.95095 A22 1.88514 0.00001 0.00004 -0.00001 0.00003 1.88517 A23 1.86431 0.00000 -0.00004 0.00005 0.00001 1.86432 A24 1.88301 0.00001 0.00003 0.00002 0.00005 1.88307 D1 -3.10489 -0.00045 -0.00098 0.00103 0.00005 -3.10484 D2 -0.00310 0.00047 -0.00002 0.00040 0.00038 -0.00272 D3 0.06312 -0.00046 -0.00105 0.00095 -0.00011 0.06302 D4 -3.11827 0.00046 -0.00009 0.00031 0.00022 -3.11805 D5 0.20944 0.00244 -0.00000 0.00000 0.00000 0.20944 D6 -2.89316 0.00154 -0.00098 0.00068 -0.00031 -2.89346 D7 -2.89314 0.00154 -0.00096 0.00063 -0.00033 -2.89347 D8 0.28745 0.00064 -0.00194 0.00131 -0.00063 0.28681 D9 2.10958 -0.00044 -0.00102 -0.00100 -0.00201 2.10756 D10 -2.08864 -0.00045 -0.00116 -0.00088 -0.00204 -2.09069 D11 0.00991 -0.00044 -0.00101 -0.00101 -0.00202 0.00789 D12 -1.06966 0.00043 -0.00010 -0.00160 -0.00169 -1.07136 D13 1.01530 0.00042 -0.00025 -0.00148 -0.00172 1.01358 D14 3.11385 0.00043 -0.00009 -0.00161 -0.00170 3.11215 D15 0.06315 -0.00046 -0.00105 0.00095 -0.00010 0.06305 D16 -3.10489 -0.00045 -0.00099 0.00109 0.00009 -3.10480 D17 -3.11823 0.00046 -0.00006 0.00027 0.00021 -3.11802 D18 -0.00309 0.00047 -0.00000 0.00041 0.00040 -0.00269 D19 1.01569 0.00042 -0.00030 -0.00158 -0.00188 1.01381 D20 3.11419 0.00043 -0.00014 -0.00170 -0.00184 3.11235 D21 -1.06933 0.00042 -0.00015 -0.00170 -0.00185 -1.07118 D22 -2.08827 -0.00045 -0.00124 -0.00094 -0.00218 -2.09045 D23 0.01023 -0.00044 -0.00108 -0.00106 -0.00214 0.00809 D24 2.10989 -0.00044 -0.00110 -0.00105 -0.00215 2.10775 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003840 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.594202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029737 -0.167019 -0.004908 2 6 0 0.001382 -0.025254 1.323943 3 6 0 1.273999 0.025257 2.106563 4 6 0 2.473968 0.167001 1.534811 5 1 0 2.599436 0.311831 0.469776 6 1 0 3.377963 0.165562 2.131425 7 1 0 -0.970016 -0.165623 -0.542523 8 1 0 0.864153 -0.311834 -0.597373 9 6 0 -1.292525 0.142790 2.086619 10 1 0 -1.430910 -0.647123 2.829749 11 1 0 -1.317898 1.093776 2.627016 12 1 0 -2.145314 0.117631 1.408394 13 6 0 1.177185 -0.142771 3.605424 14 1 0 0.706588 -1.093845 3.871965 15 1 0 2.167211 -0.117412 4.060481 16 1 0 0.576299 0.647035 4.064225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336754 0.000000 3 C 2.488977 1.494857 0.000000 4 C 2.958182 2.488997 1.336756 0.000000 5 H 2.714253 2.755560 2.125553 1.082136 0.000000 6 H 4.035709 3.477030 2.108784 1.083124 1.840809 7 H 1.083123 2.108794 3.477023 4.035713 3.740815 8 H 1.082139 2.125548 2.755516 2.714221 2.130486 9 C 2.462742 1.511327 2.569291 3.806776 4.217833 10 H 3.198292 2.169248 2.879519 4.193773 4.767888 11 H 3.189983 2.165809 2.851409 4.053402 4.539893 12 H 2.560100 2.153103 3.491085 4.621275 4.840596 13 C 3.806802 2.569334 1.511354 2.462730 3.473002 14 H 4.053557 2.851600 2.165870 3.189930 4.139286 15 H 4.621302 3.491124 2.153133 2.560078 3.642009 16 H 4.193781 2.879522 2.169294 3.198361 4.138298 6 7 8 9 10 6 H 0.000000 7 H 5.115135 0.000000 8 H 3.740787 1.840805 0.000000 9 C 4.670758 2.666742 3.473003 0.000000 10 H 4.926802 3.437511 4.138224 1.093324 0.000000 11 H 4.812308 3.428277 4.139296 1.094097 1.756304 12 H 5.570607 2.295132 3.642037 1.089895 1.765070 13 C 2.666677 4.670809 4.217827 2.913379 2.767346 14 H 3.428095 4.812515 4.539972 2.951810 2.419643 15 H 2.295049 5.570652 4.840595 3.991693 3.839501 16 H 3.437565 4.926827 4.767891 2.767253 2.688431 11 12 13 14 15 11 H 0.000000 12 H 1.767065 0.000000 13 C 2.951571 3.991710 0.000000 14 H 3.230190 3.958561 1.094097 0.000000 15 H 3.958255 5.068203 1.089895 1.767026 0.000000 16 H 2.419324 3.839385 1.093323 1.756304 1.765049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8217027 3.2783808 2.0249945 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9809315474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.32D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000040 -0.000275 -0.000070 Rot= 1.000000 0.000026 0.000000 -0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694210377 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089067 -0.002908398 0.000294997 2 6 0.000012014 0.005686311 -0.000351103 3 6 0.000308428 -0.005687690 -0.000170579 4 6 -0.000223732 0.002908438 0.000211321 5 1 -0.000006511 -0.000000117 -0.000002477 6 1 -0.000003976 -0.000008279 0.000000187 7 1 -0.000000211 0.000008048 0.000004949 8 1 0.000003428 0.000000417 0.000004403 9 6 -0.000006518 0.000013450 0.000005626 10 1 -0.000002489 -0.000002001 -0.000007761 11 1 0.000000864 -0.000005416 0.000004834 12 1 -0.000000281 -0.000001004 -0.000001044 13 6 -0.000000646 -0.000014404 0.000008290 14 1 -0.000003119 0.000006460 0.000001359 15 1 0.000002310 0.000001145 -0.000001618 16 1 0.000009507 0.000003038 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687690 RMS 0.001307352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439260 RMS 0.000488613 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 3 out of 61 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= -2.14D-07 DEPred=-1.59D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.83D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00309 0.00642 0.01145 0.01439 0.02809 Eigenvalues --- 0.02889 0.02892 0.03647 0.07074 0.07117 Eigenvalues --- 0.07127 0.07135 0.14891 0.15346 0.15924 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16074 0.16242 0.23857 0.24983 0.24991 Eigenvalues --- 0.30547 0.31415 0.34261 0.34401 0.34438 Eigenvalues --- 0.34438 0.34761 0.34827 0.34861 0.35601 Eigenvalues --- 0.35647 0.35826 0.39887 0.43293 0.56518 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.08840502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88463 -0.97098 0.08636 Iteration 1 RMS(Cart)= 0.00085672 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52610 0.00001 -0.00003 0.00006 0.00003 2.52612 R2 2.04681 -0.00000 -0.00003 0.00002 -0.00002 2.04679 R3 2.04495 0.00000 0.00002 -0.00001 0.00000 2.04495 R4 2.82487 -0.00000 -0.00007 0.00001 -0.00006 2.82481 R5 2.85599 0.00001 0.00002 0.00003 0.00005 2.85604 R6 2.52610 0.00001 -0.00003 0.00006 0.00003 2.52613 R7 2.85604 0.00001 0.00003 0.00003 0.00005 2.85610 R8 2.04494 0.00000 0.00002 -0.00001 0.00000 2.04494 R9 2.04681 -0.00000 -0.00003 0.00002 -0.00002 2.04679 R10 2.06608 -0.00000 0.00003 -0.00003 0.00000 2.06609 R11 2.06754 -0.00000 -0.00005 0.00002 -0.00003 2.06752 R12 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05961 R13 2.06754 -0.00000 -0.00005 0.00002 -0.00003 2.06751 R14 2.05960 0.00000 -0.00000 0.00000 0.00000 2.05960 R15 2.06608 -0.00000 0.00003 -0.00003 0.00001 2.06609 A1 2.11005 -0.00000 -0.00003 0.00001 -0.00002 2.11003 A2 2.14031 -0.00001 -0.00014 0.00006 -0.00008 2.14023 A3 2.03255 0.00001 0.00017 -0.00007 0.00010 2.03266 A4 2.14581 -0.00002 0.00009 -0.00007 0.00003 2.14584 A5 2.08693 0.00005 -0.00003 -0.00000 -0.00003 2.08689 A6 2.04981 0.00000 -0.00006 0.00007 0.00000 2.04981 A7 2.14584 -0.00002 0.00010 -0.00007 0.00003 2.14587 A8 2.04983 0.00000 -0.00006 0.00006 0.00000 2.04984 A9 2.08687 0.00005 -0.00004 0.00000 -0.00004 2.08684 A10 2.14032 -0.00001 -0.00013 0.00005 -0.00008 2.14024 A11 2.11003 -0.00000 -0.00004 0.00001 -0.00002 2.11001 A12 2.03256 0.00001 0.00016 -0.00006 0.00010 2.03266 A13 1.95092 -0.00000 -0.00001 -0.00007 -0.00007 1.95085 A14 1.94524 0.00001 -0.00001 0.00010 0.00009 1.94533 A15 1.93188 -0.00000 -0.00005 0.00002 -0.00003 1.93185 A16 1.86433 0.00000 0.00002 -0.00001 0.00001 1.86434 A17 1.88310 -0.00000 0.00004 -0.00008 -0.00004 1.88305 A18 1.88523 0.00000 0.00001 0.00003 0.00005 1.88528 A19 1.94529 0.00001 0.00001 0.00009 0.00010 1.94539 A20 1.93189 -0.00000 -0.00005 0.00002 -0.00004 1.93186 A21 1.95095 -0.00000 -0.00002 -0.00006 -0.00008 1.95087 A22 1.88517 0.00000 0.00002 0.00003 0.00005 1.88522 A23 1.86432 0.00000 0.00002 -0.00001 0.00002 1.86434 A24 1.88307 -0.00000 0.00004 -0.00008 -0.00005 1.88302 D1 -3.10484 -0.00045 0.00033 -0.00004 0.00029 -3.10455 D2 -0.00272 0.00046 0.00034 -0.00015 0.00019 -0.00253 D3 0.06302 -0.00046 0.00021 -0.00005 0.00016 0.06317 D4 -3.11805 0.00046 0.00022 -0.00016 0.00006 -3.11799 D5 0.20944 0.00244 0.00000 0.00000 0.00000 0.20944 D6 -2.89346 0.00154 0.00002 0.00001 0.00003 -2.89344 D7 -2.89347 0.00154 -0.00001 0.00011 0.00010 -2.89337 D8 0.28681 0.00065 0.00000 0.00012 0.00013 0.28694 D9 2.10756 -0.00044 -0.00149 -0.00004 -0.00152 2.10604 D10 -2.09069 -0.00044 -0.00147 -0.00002 -0.00149 -2.09218 D11 0.00789 -0.00043 -0.00149 0.00010 -0.00139 0.00649 D12 -1.07136 0.00042 -0.00147 -0.00014 -0.00161 -1.07297 D13 1.01358 0.00043 -0.00145 -0.00013 -0.00158 1.01199 D14 3.11215 0.00043 -0.00148 -0.00001 -0.00149 3.11067 D15 0.06305 -0.00046 0.00022 -0.00006 0.00016 0.06321 D16 -3.10480 -0.00045 0.00037 -0.00011 0.00026 -3.10454 D17 -3.11802 0.00046 0.00020 -0.00007 0.00013 -3.11789 D18 -0.00269 0.00046 0.00036 -0.00012 0.00023 -0.00245 D19 1.01381 0.00043 -0.00158 -0.00004 -0.00161 1.01220 D20 3.11235 0.00043 -0.00159 0.00008 -0.00151 3.11084 D21 -1.07118 0.00042 -0.00159 -0.00005 -0.00164 -1.07282 D22 -2.09045 -0.00044 -0.00157 -0.00002 -0.00159 -2.09204 D23 0.00809 -0.00043 -0.00158 0.00009 -0.00149 0.00660 D24 2.10775 -0.00044 -0.00158 -0.00004 -0.00162 2.10612 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002322 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-6.133436D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029724 -0.167335 -0.004906 2 6 0 0.001406 -0.025439 1.323944 3 6 0 1.273987 0.025390 2.106538 4 6 0 2.473956 0.167314 1.534802 5 1 0 2.599336 0.312210 0.469763 6 1 0 3.377932 0.165859 2.131431 7 1 0 -0.970006 -0.165898 -0.542499 8 1 0 0.864214 -0.312176 -0.597297 9 6 0 -1.292551 0.142560 2.086597 10 1 0 -1.431536 -0.648189 2.828729 11 1 0 -1.317488 1.092891 2.628139 12 1 0 -2.145219 0.118659 1.408172 13 6 0 1.177217 -0.142555 3.605440 14 1 0 0.705364 -1.092943 3.872142 15 1 0 2.167371 -0.118478 4.060290 16 1 0 0.577527 0.648129 4.064303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336767 0.000000 3 C 2.488977 1.494824 0.000000 4 C 2.958227 2.489000 1.336769 0.000000 5 H 2.714265 2.755517 2.125524 1.082138 0.000000 6 H 4.035725 3.477004 2.108776 1.083116 1.840861 7 H 1.083115 2.108786 3.476995 4.035726 3.740784 8 H 1.082142 2.125517 2.755466 2.714227 2.130522 9 C 2.462754 1.511354 2.569289 3.806793 4.217786 10 H 3.197779 2.169221 2.880125 4.194301 4.768125 11 H 3.190523 2.165888 2.850854 4.053040 4.539776 12 H 2.560059 2.153104 3.491043 4.621167 4.840339 13 C 3.806826 2.569333 1.511382 2.462740 3.472996 14 H 4.053222 2.851041 2.165953 3.190505 4.139778 15 H 4.621194 3.491082 2.153132 2.560031 3.641973 16 H 4.194306 2.880135 2.169263 3.197812 4.137785 6 7 8 9 10 6 H 0.000000 7 H 5.115127 0.000000 8 H 3.740755 1.840859 0.000000 9 C 4.670757 2.666708 3.472997 0.000000 10 H 4.927462 3.436683 4.137756 1.093325 0.000000 11 H 4.811765 3.429029 4.139743 1.094083 1.756303 12 H 5.570505 2.295042 3.642006 1.089896 1.765044 13 C 2.666640 4.670814 4.217788 2.913405 2.768490 14 H 3.428888 4.811999 4.539902 2.950645 2.419269 15 H 2.294952 5.570552 4.840336 3.991825 3.840503 16 H 3.436691 4.927486 4.768112 2.768414 2.691360 11 12 13 14 15 11 H 0.000000 12 H 1.767084 0.000000 13 C 2.950424 3.991842 0.000000 14 H 3.227592 3.957897 1.094081 0.000000 15 H 3.957615 5.068372 1.089896 1.767044 0.000000 16 H 2.418980 3.840406 1.093327 1.756303 1.765023 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8216909 3.2783320 2.0249863 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9801544449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.32D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000003 -0.000274 -0.000007 Rot= 1.000000 0.000025 -0.000000 -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) = -234.694210443 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073767 -0.002899516 0.000317318 2 6 -0.000012188 0.005716913 -0.000363104 3 6 0.000329553 -0.005714179 -0.000152838 4 6 -0.000250217 0.002899569 0.000207597 5 1 0.000001712 0.000000166 0.000000143 6 1 0.000002029 -0.000001615 -0.000001848 7 1 -0.000001163 0.000001165 -0.000001607 8 1 -0.000002950 -0.000001375 -0.000001822 9 6 0.000003342 0.000004179 -0.000002506 10 1 -0.000001010 -0.000001724 0.000001071 11 1 0.000000508 -0.000001960 0.000000455 12 1 -0.000000805 -0.000002002 0.000001059 13 6 0.000001911 -0.000005212 -0.000004786 14 1 0.000000529 0.000001816 0.000000083 15 1 0.000000991 0.000002141 0.000000132 16 1 0.000001524 0.000001634 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716913 RMS 0.001312008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445348 RMS 0.000489805 Search for a local minimum. Step number 5 out of a maximum of 73 on scan point 3 out of 61 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= -6.68D-08 DEPred=-6.13D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.40D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00290 0.00642 0.01136 0.01441 0.02781 Eigenvalues --- 0.02890 0.02893 0.03591 0.07061 0.07074 Eigenvalues --- 0.07107 0.07134 0.15043 0.15395 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16080 0.16231 0.23780 0.24983 0.24991 Eigenvalues --- 0.30582 0.31415 0.34274 0.34365 0.34438 Eigenvalues --- 0.34439 0.34769 0.34827 0.34900 0.35601 Eigenvalues --- 0.35675 0.35826 0.39079 0.42354 0.56424 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.57748096D-08. 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: 1.04595 -0.04595 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004558 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52612 -0.00000 0.00000 -0.00001 -0.00000 2.52612 R2 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R3 2.04495 -0.00000 0.00000 -0.00000 -0.00000 2.04495 R4 2.82481 0.00000 -0.00000 0.00001 0.00001 2.82482 R5 2.85604 -0.00000 0.00000 -0.00001 -0.00001 2.85604 R6 2.52613 -0.00000 0.00000 -0.00001 -0.00000 2.52612 R7 2.85610 -0.00000 0.00000 -0.00001 -0.00001 2.85609 R8 2.04494 -0.00000 0.00000 -0.00000 -0.00000 2.04494 R9 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04680 R10 2.06609 0.00000 0.00000 0.00001 0.00001 2.06609 R11 2.06752 -0.00000 -0.00000 -0.00001 -0.00001 2.06751 R12 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R13 2.06751 -0.00000 -0.00000 -0.00000 -0.00000 2.06751 R14 2.05960 0.00000 0.00000 0.00000 0.00000 2.05961 R15 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A1 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A2 2.14023 0.00000 -0.00000 0.00002 0.00001 2.14024 A3 2.03266 -0.00000 0.00000 -0.00002 -0.00002 2.03264 A4 2.14584 -0.00002 0.00000 -0.00000 -0.00000 2.14584 A5 2.08689 0.00006 -0.00000 -0.00000 -0.00000 2.08689 A6 2.04981 -0.00000 0.00000 0.00001 0.00001 2.04982 A7 2.14587 -0.00002 0.00000 -0.00001 -0.00001 2.14586 A8 2.04984 -0.00000 0.00000 0.00001 0.00001 2.04984 A9 2.08684 0.00006 -0.00000 -0.00000 -0.00000 2.08683 A10 2.14024 0.00000 -0.00000 0.00002 0.00001 2.14025 A11 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A12 2.03266 -0.00000 0.00000 -0.00002 -0.00001 2.03265 A13 1.95085 0.00000 -0.00000 -0.00000 -0.00000 1.95084 A14 1.94533 0.00000 0.00000 0.00001 0.00001 1.94534 A15 1.93185 0.00000 -0.00000 0.00000 -0.00000 1.93185 A16 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A17 1.88305 -0.00000 -0.00000 -0.00001 -0.00002 1.88304 A18 1.88528 0.00000 0.00000 0.00001 0.00001 1.88529 A19 1.94539 0.00000 0.00000 0.00001 0.00001 1.94540 A20 1.93186 0.00000 -0.00000 0.00000 0.00000 1.93186 A21 1.95087 -0.00000 -0.00000 -0.00001 -0.00001 1.95086 A22 1.88522 0.00000 0.00000 0.00001 0.00001 1.88523 A23 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A24 1.88302 -0.00000 -0.00000 -0.00002 -0.00002 1.88300 D1 -3.10455 -0.00046 0.00001 0.00002 0.00004 -3.10452 D2 -0.00253 0.00046 0.00001 0.00005 0.00006 -0.00247 D3 0.06317 -0.00046 0.00001 0.00002 0.00003 0.06321 D4 -3.11799 0.00046 0.00000 0.00006 0.00006 -3.11793 D5 0.20944 0.00245 0.00000 0.00000 0.00000 0.20944 D6 -2.89344 0.00155 0.00000 0.00004 0.00004 -2.89340 D7 -2.89337 0.00154 0.00000 -0.00003 -0.00003 -2.89340 D8 0.28694 0.00065 0.00001 0.00001 0.00001 0.28695 D9 2.10604 -0.00043 -0.00007 -0.00002 -0.00009 2.10595 D10 -2.09218 -0.00043 -0.00007 -0.00002 -0.00009 -2.09226 D11 0.00649 -0.00043 -0.00006 0.00000 -0.00006 0.00643 D12 -1.07297 0.00043 -0.00007 0.00001 -0.00006 -1.07303 D13 1.01199 0.00043 -0.00007 0.00001 -0.00006 1.01194 D14 3.11067 0.00043 -0.00007 0.00003 -0.00004 3.11063 D15 0.06321 -0.00046 0.00001 0.00003 0.00004 0.06324 D16 -3.10454 -0.00046 0.00001 0.00006 0.00008 -3.10446 D17 -3.11789 0.00046 0.00001 -0.00000 0.00000 -3.11789 D18 -0.00245 0.00046 0.00001 0.00003 0.00004 -0.00241 D19 1.01220 0.00043 -0.00007 -0.00002 -0.00010 1.01210 D20 3.11084 0.00043 -0.00007 -0.00000 -0.00007 3.11077 D21 -1.07282 0.00043 -0.00008 -0.00002 -0.00010 -1.07292 D22 -2.09204 -0.00043 -0.00007 0.00001 -0.00006 -2.09210 D23 0.00660 -0.00043 -0.00007 0.00003 -0.00004 0.00657 D24 2.10612 -0.00043 -0.00007 0.00001 -0.00006 2.10606 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-5.310812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3368 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4948 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5114 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3368 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5114 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0821 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0831 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8956 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.626 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.9475 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5702 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.4454 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.9493 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.4469 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.567 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.6267 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8944 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.463 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.7752 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4592 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6868 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8188 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8911 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.0184 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4626 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6871 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.7765 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.015 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8188 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8891 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.8777 -DE/DX = -0.0005 ! ! D2 D(7,1,2,9) -0.145 -DE/DX = 0.0005 ! ! D3 D(8,1,2,3) 3.6196 -DE/DX = -0.0005 ! ! D4 D(8,1,2,9) -178.6477 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) 12.0 -DE/DX = 0.0024 ! ! D6 D(1,2,3,13) -165.7817 -DE/DX = 0.0015 ! ! D7 D(9,2,3,4) -165.7779 -DE/DX = 0.0015 ! ! D8 D(9,2,3,13) 16.4404 -DE/DX = 0.0006 ! ! D9 D(1,2,9,10) 120.6672 -DE/DX = -0.0004 ! ! D10 D(1,2,9,11) -119.8731 -DE/DX = -0.0004 ! ! D11 D(1,2,9,12) 0.372 -DE/DX = -0.0004 ! ! D12 D(3,2,9,10) -61.4767 -DE/DX = 0.0004 ! ! D13 D(3,2,9,11) 57.983 -DE/DX = 0.0004 ! ! D14 D(3,2,9,12) 178.2281 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) 3.6214 -DE/DX = -0.0005 ! ! D16 D(2,3,4,6) -177.8771 -DE/DX = -0.0005 ! ! D17 D(13,3,4,5) -178.6419 -DE/DX = 0.0005 ! ! D18 D(13,3,4,6) -0.1405 -DE/DX = 0.0005 ! ! D19 D(2,3,13,14) 57.9948 -DE/DX = 0.0004 ! ! D20 D(2,3,13,15) 178.2382 -DE/DX = 0.0004 ! ! D21 D(2,3,13,16) -61.4681 -DE/DX = 0.0004 ! ! D22 D(4,3,13,14) -119.865 -DE/DX = -0.0004 ! ! D23 D(4,3,13,15) 0.3783 -DE/DX = -0.0004 ! ! D24 D(4,3,13,16) 120.672 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01794303 RMS(Int)= 0.01025829 Iteration 2 RMS(Cart)= 0.00035691 RMS(Int)= 0.01025761 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.01025761 Iteration 1 RMS(Cart)= 0.01085003 RMS(Int)= 0.00620168 Iteration 2 RMS(Cart)= 0.00656232 RMS(Int)= 0.00690338 Iteration 3 RMS(Cart)= 0.00396891 RMS(Int)= 0.00788265 Iteration 4 RMS(Cart)= 0.00240034 RMS(Int)= 0.00861121 Iteration 5 RMS(Cart)= 0.00145164 RMS(Int)= 0.00908912 Iteration 6 RMS(Cart)= 0.00087788 RMS(Int)= 0.00938955 Iteration 7 RMS(Cart)= 0.00053089 RMS(Int)= 0.00957498 Iteration 8 RMS(Cart)= 0.00032105 RMS(Int)= 0.00968840 Iteration 9 RMS(Cart)= 0.00019415 RMS(Int)= 0.00975745 Iteration 10 RMS(Cart)= 0.00011741 RMS(Int)= 0.00979936 Iteration 11 RMS(Cart)= 0.00007100 RMS(Int)= 0.00982476 Iteration 12 RMS(Cart)= 0.00004294 RMS(Int)= 0.00984015 Iteration 13 RMS(Cart)= 0.00002596 RMS(Int)= 0.00984946 Iteration 14 RMS(Cart)= 0.00001570 RMS(Int)= 0.00985509 Iteration 15 RMS(Cart)= 0.00000950 RMS(Int)= 0.00985850 Iteration 16 RMS(Cart)= 0.00000574 RMS(Int)= 0.00986056 Iteration 17 RMS(Cart)= 0.00000347 RMS(Int)= 0.00986181 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.00986256 Iteration 19 RMS(Cart)= 0.00000127 RMS(Int)= 0.00986302 Iteration 20 RMS(Cart)= 0.00000077 RMS(Int)= 0.00986329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032654 -0.207393 -0.000530 2 6 0 0.002221 -0.016168 1.322112 3 6 0 1.275253 0.016166 2.104987 4 6 0 2.471375 0.207384 1.539393 5 1 0 2.593235 0.390945 0.479858 6 1 0 3.375040 0.208762 2.136496 7 1 0 -0.973221 -0.208827 -0.537626 8 1 0 0.857960 -0.390921 -0.587293 9 6 0 -1.288728 0.178883 2.083458 10 1 0 -1.432890 -0.594831 2.842409 11 1 0 -1.304549 1.140635 2.604851 12 1 0 -2.142939 0.147874 1.407261 13 6 0 1.178293 -0.178875 3.600609 14 1 0 0.720291 -1.140682 3.850060 15 1 0 2.167152 -0.147721 4.057845 16 1 0 0.565946 0.594772 4.071700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336849 0.000000 3 C 2.488734 1.494841 0.000000 4 C 2.968764 2.488756 1.336850 0.000000 5 H 2.735704 2.754721 2.125696 1.082201 0.000000 6 H 4.043815 3.477028 2.108837 1.083118 1.840885 7 H 1.083117 2.108846 3.477019 4.043820 3.756942 8 H 1.082205 2.125690 2.754674 2.735667 2.182042 9 C 2.463724 1.511371 2.569229 3.799367 4.205490 10 H 3.192658 2.169262 2.872481 4.193409 4.771068 11 H 3.197327 2.165932 2.858264 4.032835 4.502261 12 H 2.561522 2.153108 3.491161 4.616589 4.832237 13 C 3.799395 2.569273 1.511399 2.463710 3.473593 14 H 4.032988 2.858439 2.166001 3.197305 4.148743 15 H 4.616613 3.491199 2.153137 2.561494 3.643309 16 H 4.193428 2.872501 2.169299 3.192695 4.129501 6 7 8 9 10 6 H 0.000000 7 H 5.121786 0.000000 8 H 3.756906 1.840883 0.000000 9 C 4.664165 2.668323 3.473594 0.000000 10 H 4.925471 3.432919 4.129459 1.093353 0.000000 11 H 4.794403 3.435984 4.148722 1.094106 1.756344 12 H 5.566290 2.297404 3.643342 1.089899 1.765057 13 C 2.668256 4.664215 4.205485 2.918206 2.750666 14 H 3.435840 4.794594 4.502355 2.983000 2.439160 15 H 2.297315 5.566331 4.832230 3.993493 3.825898 16 H 3.432933 4.925515 4.771067 2.750615 2.630904 11 12 13 14 15 11 H 0.000000 12 H 1.767114 0.000000 13 C 2.982808 3.993509 0.000000 14 H 3.294681 3.978156 1.094104 0.000000 15 H 3.977909 5.068517 1.089899 1.767075 0.000000 16 H 2.438927 3.825835 1.093354 1.756344 1.765035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8181791 3.2624933 2.0324816 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9326190016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.06D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000302 0.000282 -0.000490 Rot= 1.000000 -0.000026 0.000000 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) = -234.694778153 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225281 -0.002125688 0.000428204 2 6 0.000253742 0.001410398 0.000143953 3 6 -0.000245588 -0.001409334 -0.000158717 4 6 -0.000485668 0.002122107 -0.000007703 5 1 -0.000308978 0.000063711 -0.000144044 6 1 0.000068941 -0.000283182 0.000023890 7 1 -0.000054147 0.000283800 -0.000049562 8 1 0.000265750 -0.000063186 0.000212808 9 6 0.000060847 0.000943110 -0.000158829 10 1 0.000133711 -0.000008475 -0.000146223 11 1 -0.000042637 0.000081819 0.000122379 12 1 -0.000001077 0.000064459 -0.000031327 13 6 0.000115831 -0.000941328 -0.000126409 14 1 -0.000089345 -0.000082211 0.000092244 15 1 0.000031809 -0.000065237 -0.000014913 16 1 0.000071528 0.000009239 -0.000185753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125688 RMS 0.000577709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801422 RMS 0.000543651 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00642 0.01135 0.01439 0.02780 Eigenvalues --- 0.02890 0.02893 0.03591 0.07061 0.07074 Eigenvalues --- 0.07107 0.07134 0.15042 0.15395 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16080 0.16231 0.23781 0.25000 0.25002 Eigenvalues --- 0.30582 0.31415 0.34274 0.34365 0.34438 Eigenvalues --- 0.34439 0.34768 0.34827 0.34899 0.35601 Eigenvalues --- 0.35675 0.35826 0.39083 0.42339 0.56423 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81881114D-04 EMin= 2.90046396D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03689929 RMS(Int)= 0.00037489 Iteration 2 RMS(Cart)= 0.00095516 RMS(Int)= 0.00008683 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00008683 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00001413 Iteration 4 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001544 Iteration 5 RMS(Cart)= 0.00000262 RMS(Int)= 0.00001630 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001684 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52628 -0.00032 0.00000 -0.00040 -0.00040 2.52588 R2 2.04679 0.00007 0.00000 0.00030 0.00030 2.04710 R3 2.04507 0.00011 0.00000 0.00005 0.00005 2.04512 R4 2.82484 -0.00100 0.00000 -0.00287 -0.00287 2.82197 R5 2.85608 -0.00010 0.00000 -0.00066 -0.00066 2.85541 R6 2.52628 -0.00032 0.00000 -0.00040 -0.00040 2.52589 R7 2.85613 -0.00010 0.00000 -0.00067 -0.00067 2.85546 R8 2.04506 0.00012 0.00000 0.00006 0.00006 2.04512 R9 2.04680 0.00007 0.00000 0.00030 0.00030 2.04710 R10 2.06614 -0.00011 0.00000 -0.00008 -0.00008 2.06606 R11 2.06756 0.00013 0.00000 0.00034 0.00034 2.06790 R12 2.05961 0.00002 0.00000 0.00016 0.00016 2.05977 R13 2.06756 0.00013 0.00000 0.00034 0.00034 2.06789 R14 2.05961 0.00002 0.00000 0.00017 0.00017 2.05978 R15 2.06614 -0.00011 0.00000 -0.00007 -0.00007 2.06607 A1 2.11000 0.00018 0.00000 0.00123 0.00123 2.11123 A2 2.14031 -0.00042 0.00000 -0.00365 -0.00365 2.13665 A3 2.03260 0.00024 0.00000 0.00229 0.00229 2.03489 A4 2.14535 -0.00132 0.00000 -0.00407 -0.00433 2.14103 A5 2.08814 0.00068 0.00000 0.00391 0.00364 2.09177 A6 2.04970 0.00064 0.00000 0.00015 -0.00012 2.04958 A7 2.14538 -0.00132 0.00000 -0.00406 -0.00432 2.14107 A8 2.04972 0.00064 0.00000 0.00014 -0.00013 2.04959 A9 2.08808 0.00068 0.00000 0.00391 0.00364 2.09172 A10 2.14032 -0.00041 0.00000 -0.00364 -0.00365 2.13667 A11 2.10998 0.00018 0.00000 0.00124 0.00123 2.11121 A12 2.03261 0.00024 0.00000 0.00228 0.00227 2.03488 A13 1.95085 -0.00025 0.00000 -0.00082 -0.00082 1.95003 A14 1.94535 0.00014 0.00000 -0.00123 -0.00123 1.94411 A15 1.93183 0.00000 0.00000 0.00079 0.00079 1.93262 A16 1.86434 0.00005 0.00000 0.00023 0.00023 1.86457 A17 1.88304 0.00010 0.00000 -0.00038 -0.00038 1.88266 A18 1.88529 -0.00003 0.00000 0.00149 0.00149 1.88678 A19 1.94541 0.00014 0.00000 -0.00119 -0.00119 1.94422 A20 1.93184 0.00000 0.00000 0.00078 0.00078 1.93262 A21 1.95087 -0.00025 0.00000 -0.00088 -0.00089 1.94998 A22 1.88523 -0.00003 0.00000 0.00149 0.00150 1.88673 A23 1.86434 0.00005 0.00000 0.00025 0.00025 1.86459 A24 1.88300 0.00010 0.00000 -0.00037 -0.00037 1.88263 D1 -3.12416 0.00017 0.00000 0.02830 0.02831 -3.09585 D2 0.01718 0.00032 0.00000 -0.01566 -0.01566 0.00152 D3 0.04357 -0.00002 0.00000 0.03428 0.03429 0.07786 D4 -3.09828 0.00013 0.00000 -0.00967 -0.00968 -3.10796 D5 0.31416 0.00180 0.00000 0.00000 0.00001 0.31416 D6 -2.82719 0.00165 0.00000 0.04318 0.04311 -2.78408 D7 -2.82719 0.00165 0.00000 0.04304 0.04297 -2.78421 D8 0.31465 0.00150 0.00000 0.08622 0.08607 0.40073 D9 2.08737 -0.00013 0.00000 0.00721 0.00727 2.09464 D10 -2.11084 -0.00015 0.00000 0.00610 0.00617 -2.10467 D11 -0.01215 -0.00009 0.00000 0.00769 0.00776 -0.00439 D12 -1.05447 0.00001 0.00000 -0.03437 -0.03443 -1.08890 D13 1.03052 -0.00000 0.00000 -0.03547 -0.03553 0.99498 D14 3.12921 0.00006 0.00000 -0.03388 -0.03394 3.09526 D15 0.04361 -0.00002 0.00000 0.03437 0.03438 0.07799 D16 -3.12410 0.00017 0.00000 0.02840 0.02841 -3.09570 D17 -3.09824 0.00013 0.00000 -0.00971 -0.00972 -3.10796 D18 0.01724 0.00032 0.00000 -0.01569 -0.01570 0.00154 D19 1.03068 -0.00000 0.00000 -0.03583 -0.03589 0.99479 D20 3.12935 0.00006 0.00000 -0.03420 -0.03427 3.09508 D21 -1.05435 0.00001 0.00000 -0.03473 -0.03480 -1.08915 D22 -2.11067 -0.00015 0.00000 0.00587 0.00594 -2.10474 D23 -0.01201 -0.00009 0.00000 0.00750 0.00756 -0.00445 D24 2.08748 -0.00013 0.00000 0.00697 0.00703 2.09451 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.099720 0.001800 NO RMS Displacement 0.036912 0.001200 NO Predicted change in Energy=-1.434487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025921 -0.240170 0.008987 2 6 0 -0.000594 -0.032679 1.329180 3 6 0 1.270217 0.032761 2.110693 4 6 0 2.459858 0.240198 1.537690 5 1 0 2.566951 0.443714 0.480176 6 1 0 3.369407 0.240592 2.126089 7 1 0 -0.961380 -0.240709 -0.537278 8 1 0 0.869567 -0.443607 -0.563673 9 6 0 -1.291440 0.203420 2.078282 10 1 0 -1.455513 -0.553043 2.850407 11 1 0 -1.288620 1.174891 2.581970 12 1 0 -2.142679 0.177065 1.398013 13 6 0 1.184130 -0.203449 3.600677 14 1 0 0.733236 -1.174848 3.825472 15 1 0 2.175312 -0.177261 4.053383 16 1 0 0.569257 0.553124 4.095520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336639 0.000000 3 C 2.484277 1.493320 0.000000 4 C 2.957496 2.484303 1.336641 0.000000 5 H 2.722628 2.745915 2.123438 1.082231 0.000000 6 H 4.030074 3.473708 2.109509 1.083278 1.842342 7 H 1.083277 2.109514 3.473695 4.030091 3.735340 8 H 1.082231 2.123425 2.745848 2.722562 2.181301 9 C 2.465825 1.511020 2.567540 3.790229 4.183165 10 H 3.196136 2.168339 2.884431 4.205066 4.774069 11 H 3.196411 2.164883 2.841515 4.001907 4.451695 12 H 2.565958 2.153430 3.489498 4.605089 4.805637 13 C 3.790225 2.567573 1.511045 2.465810 3.473981 14 H 4.001936 2.841571 2.164979 3.196486 4.144063 15 H 4.605054 3.489521 2.153451 2.565921 3.647849 16 H 4.205152 2.884533 2.168331 3.196058 4.132005 6 7 8 9 10 6 H 0.000000 7 H 5.106945 0.000000 8 H 3.735257 1.842343 0.000000 9 C 4.661240 2.673452 3.473978 0.000000 10 H 4.943110 3.437750 4.132059 1.093312 0.000000 11 H 4.772625 3.441034 4.143956 1.094287 1.756606 12 H 5.560326 2.305505 3.647886 1.089986 1.764852 13 C 2.673391 4.661252 4.183113 2.934565 2.766375 14 H 3.441042 4.772622 4.451729 3.008589 2.475482 15 H 2.305413 5.560308 4.805530 4.008031 3.843339 16 H 3.437611 4.943262 4.774069 2.766539 2.621756 11 12 13 14 15 11 H 0.000000 12 H 1.768284 0.000000 13 C 3.008666 4.008014 0.000000 14 H 3.339980 3.998889 1.094283 0.000000 15 H 3.999024 5.081494 1.089987 1.768250 0.000000 16 H 2.475709 3.843509 1.093316 1.756617 1.764836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8118237 3.2569838 2.0421346 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9893507425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.61D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001940 -0.007943 0.003185 Rot= 0.999999 0.000764 0.000000 -0.001249 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694914004 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138285 -0.003372337 0.000541660 2 6 0.000112605 0.006668335 -0.000660179 3 6 0.000537833 -0.006678466 -0.000400124 4 6 -0.000422617 0.003372300 0.000366554 5 1 -0.000052579 -0.000043246 -0.000048642 6 1 -0.000011731 0.000012067 0.000019926 7 1 -0.000013993 -0.000011007 0.000019515 8 1 0.000065841 0.000043067 0.000026294 9 6 0.000026951 -0.000004421 0.000045748 10 1 0.000015879 -0.000049036 0.000071246 11 1 0.000019005 -0.000012517 0.000000765 12 1 0.000006305 0.000029151 0.000016777 13 6 -0.000049970 0.000017850 -0.000000254 14 1 -0.000008442 0.000011352 -0.000019804 15 1 -0.000014331 -0.000029606 -0.000000211 16 1 -0.000072470 0.000046515 0.000020728 ------------------------------------------------------------------- Cartesian Forces: Max 0.006678466 RMS 0.001536886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815438 RMS 0.000569827 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 4 out of 61 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= -1.36D-04 DEPred=-1.43D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 9.6547D-01 4.5941D-01 Trust test= 9.47D-01 RLast= 1.53D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00642 0.01229 0.01441 0.02791 Eigenvalues --- 0.02890 0.02894 0.03581 0.07066 0.07086 Eigenvalues --- 0.07113 0.07132 0.15007 0.15398 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16078 0.16214 0.23721 0.24979 0.24988 Eigenvalues --- 0.30629 0.31415 0.34273 0.34356 0.34438 Eigenvalues --- 0.34439 0.34748 0.34827 0.34872 0.35601 Eigenvalues --- 0.35672 0.35826 0.39352 0.41930 0.56310 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42273938D-06 EMin= 2.89466472D-03 Quartic linear search produced a step of -0.04161. Iteration 1 RMS(Cart)= 0.00262692 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52588 -0.00006 0.00002 -0.00012 -0.00011 2.52577 R2 2.04710 0.00000 -0.00001 0.00001 -0.00000 2.04709 R3 2.04512 0.00003 -0.00000 0.00006 0.00006 2.04518 R4 2.82197 -0.00026 0.00012 -0.00047 -0.00035 2.82162 R5 2.85541 0.00000 0.00003 -0.00002 0.00001 2.85542 R6 2.52589 -0.00006 0.00002 -0.00012 -0.00011 2.52578 R7 2.85546 0.00000 0.00003 -0.00001 0.00001 2.85548 R8 2.04512 0.00003 -0.00000 0.00006 0.00006 2.04518 R9 2.04710 0.00000 -0.00001 0.00001 -0.00000 2.04709 R10 2.06606 0.00008 0.00000 0.00020 0.00021 2.06627 R11 2.06790 -0.00001 -0.00001 -0.00008 -0.00009 2.06781 R12 2.05977 -0.00002 -0.00001 -0.00003 -0.00003 2.05974 R13 2.06789 -0.00001 -0.00001 -0.00008 -0.00009 2.06780 R14 2.05978 -0.00001 -0.00001 -0.00002 -0.00003 2.05975 R15 2.06607 0.00008 0.00000 0.00021 0.00021 2.06628 A1 2.11123 0.00001 -0.00005 0.00014 0.00009 2.11132 A2 2.13665 -0.00007 0.00015 -0.00060 -0.00045 2.13620 A3 2.03489 0.00006 -0.00010 0.00049 0.00039 2.03528 A4 2.14103 -0.00003 0.00018 -0.00018 0.00001 2.14104 A5 2.09177 0.00033 -0.00015 0.00076 0.00062 2.09239 A6 2.04958 -0.00025 0.00000 -0.00057 -0.00056 2.04902 A7 2.14107 -0.00003 0.00018 -0.00017 0.00002 2.14108 A8 2.04959 -0.00025 0.00001 -0.00056 -0.00054 2.04905 A9 2.09172 0.00032 -0.00015 0.00074 0.00060 2.09232 A10 2.13667 -0.00007 0.00015 -0.00059 -0.00043 2.13624 A11 2.11121 0.00001 -0.00005 0.00013 0.00008 2.11129 A12 2.03488 0.00006 -0.00009 0.00048 0.00039 2.03527 A13 1.95003 -0.00002 0.00003 -0.00024 -0.00021 1.94982 A14 1.94411 -0.00003 0.00005 -0.00016 -0.00011 1.94401 A15 1.93262 0.00004 -0.00003 0.00027 0.00024 1.93286 A16 1.86457 0.00000 -0.00001 -0.00007 -0.00008 1.86449 A17 1.88266 0.00002 0.00002 0.00019 0.00021 1.88287 A18 1.88678 -0.00000 -0.00006 0.00001 -0.00005 1.88672 A19 1.94422 -0.00004 0.00005 -0.00019 -0.00015 1.94408 A20 1.93262 0.00003 -0.00003 0.00026 0.00023 1.93285 A21 1.94998 -0.00002 0.00004 -0.00021 -0.00017 1.94981 A22 1.88673 -0.00000 -0.00006 0.00001 -0.00006 1.88667 A23 1.86459 0.00000 -0.00001 -0.00008 -0.00009 1.86450 A24 1.88263 0.00002 0.00002 0.00022 0.00023 1.88286 D1 -3.09585 -0.00055 -0.00118 -0.00007 -0.00125 -3.09710 D2 0.00152 0.00053 0.00065 0.00017 0.00082 0.00234 D3 0.07786 -0.00058 -0.00143 -0.00105 -0.00248 0.07538 D4 -3.10796 0.00050 0.00040 -0.00081 -0.00041 -3.10837 D5 0.31416 0.00282 -0.00000 0.00000 -0.00000 0.31416 D6 -2.78408 0.00175 -0.00179 -0.00040 -0.00219 -2.78628 D7 -2.78421 0.00175 -0.00179 -0.00027 -0.00206 -2.78627 D8 0.40073 0.00068 -0.00358 -0.00067 -0.00424 0.39648 D9 2.09464 -0.00050 -0.00030 -0.00226 -0.00257 2.09207 D10 -2.10467 -0.00053 -0.00026 -0.00262 -0.00288 -2.10754 D11 -0.00439 -0.00053 -0.00032 -0.00253 -0.00286 -0.00724 D12 -1.08890 0.00053 0.00143 -0.00203 -0.00059 -1.08949 D13 0.99498 0.00050 0.00148 -0.00238 -0.00090 0.99408 D14 3.09526 0.00050 0.00141 -0.00229 -0.00088 3.09438 D15 0.07799 -0.00058 -0.00143 -0.00113 -0.00256 0.07543 D16 -3.09570 -0.00056 -0.00118 -0.00016 -0.00135 -3.09705 D17 -3.10796 0.00050 0.00040 -0.00075 -0.00035 -3.10831 D18 0.00154 0.00053 0.00065 0.00021 0.00086 0.00240 D19 0.99479 0.00050 0.00149 -0.00222 -0.00072 0.99407 D20 3.09508 0.00050 0.00143 -0.00216 -0.00074 3.09434 D21 -1.08915 0.00054 0.00145 -0.00185 -0.00040 -1.08955 D22 -2.10474 -0.00053 -0.00025 -0.00258 -0.00283 -2.10757 D23 -0.00445 -0.00053 -0.00031 -0.00253 -0.00284 -0.00729 D24 2.09451 -0.00049 -0.00029 -0.00221 -0.00251 2.09200 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.007367 0.001800 NO RMS Displacement 0.002627 0.001200 NO Predicted change in Energy=-9.763062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025704 -0.239130 0.008493 2 6 0 -0.000233 -0.032190 1.328713 3 6 0 1.270462 0.032185 2.110152 4 6 0 2.460183 0.239136 1.537272 5 1 0 2.567145 0.440691 0.479335 6 1 0 3.369644 0.240003 2.125801 7 1 0 -0.961228 -0.240061 -0.537655 8 1 0 0.870223 -0.440619 -0.564229 9 6 0 -1.290695 0.201785 2.079154 10 1 0 -1.454101 -0.556941 2.849353 11 1 0 -1.287452 1.171743 2.585640 12 1 0 -2.142423 0.177517 1.399447 13 6 0 1.183022 -0.201796 3.600416 14 1 0 0.729566 -1.171734 3.826124 15 1 0 2.173924 -0.177557 4.053807 16 1 0 0.569453 0.556969 4.093764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336583 0.000000 3 C 2.484074 1.493136 0.000000 4 C 2.957285 2.484102 1.336584 0.000000 5 H 2.721528 2.745267 2.123164 1.082264 0.000000 6 H 4.030005 3.473544 2.109502 1.083276 1.842587 7 H 1.083275 2.109515 3.473534 4.030013 3.734583 8 H 1.082263 2.123143 2.745186 2.721460 2.178366 9 C 2.466221 1.511025 2.566953 3.790002 4.183232 10 H 3.195591 2.168280 2.883874 4.204392 4.773119 11 H 3.197539 2.164775 2.840353 4.001699 4.452963 12 H 2.566875 2.153592 3.489126 4.605081 4.805819 13 C 3.790029 2.567001 1.511052 2.466196 3.474151 14 H 4.001811 2.840463 2.164844 3.197567 4.144588 15 H 4.605075 3.489159 2.153609 2.566813 3.648794 16 H 4.204453 2.883949 2.168301 3.195549 4.131391 6 7 8 9 10 6 H 0.000000 7 H 5.106947 0.000000 8 H 3.734516 1.842591 0.000000 9 C 4.660729 2.674223 3.474150 0.000000 10 H 4.942384 3.437318 4.131410 1.093422 0.000000 11 H 4.771596 3.443049 4.144508 1.094238 1.756606 12 H 5.560070 2.306937 3.648856 1.089968 1.765061 13 C 2.674134 4.660783 4.183198 2.931960 2.764894 14 H 3.442981 4.771726 4.453034 3.003317 2.469910 15 H 2.306797 5.560091 4.805736 4.005838 3.841511 16 H 3.437210 4.942498 4.773106 2.764953 2.623762 11 12 13 14 15 11 H 0.000000 12 H 1.768195 0.000000 13 C 3.003268 4.005836 0.000000 14 H 3.331523 3.994691 1.094234 0.000000 15 H 3.994652 5.079621 1.089971 1.768162 0.000000 16 H 2.469916 3.841562 1.093428 1.756611 1.765063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8104217 3.2599599 2.0423675 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0099275251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.58D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000160 -0.000092 -0.000268 Rot= 1.000000 0.000008 -0.000000 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694915026 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153463 -0.003263861 0.000506739 2 6 0.000037959 0.006434352 -0.000597160 3 6 0.000514173 -0.006432860 -0.000302195 4 6 -0.000382905 0.003261873 0.000362843 5 1 -0.000005261 0.000000848 -0.000004147 6 1 -0.000004831 0.000003702 0.000001579 7 1 -0.000000537 -0.000003213 0.000005887 8 1 0.000004694 -0.000002138 0.000003223 9 6 0.000005181 -0.000025672 0.000014330 10 1 0.000004803 0.000002330 0.000007456 11 1 0.000000861 0.000008799 0.000000271 12 1 0.000001754 0.000009803 0.000002416 13 6 -0.000013077 0.000030869 0.000002747 14 1 -0.000000189 -0.000010702 -0.000000893 15 1 -0.000001774 -0.000009571 -0.000001972 16 1 -0.000007388 -0.000004558 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006434352 RMS 0.001481485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780231 RMS 0.000557723 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 4 out of 61 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= -1.02D-06 DEPred=-9.76D-07 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-03 DXNew= 9.6547D-01 2.9399D-02 Trust test= 1.05D+00 RLast= 9.80D-03 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00292 0.00642 0.01295 0.01441 0.02790 Eigenvalues --- 0.02890 0.02894 0.03599 0.06972 0.07088 Eigenvalues --- 0.07129 0.07137 0.14775 0.15379 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16079 0.16212 0.23435 0.24981 0.24990 Eigenvalues --- 0.30350 0.31415 0.34224 0.34437 0.34438 Eigenvalues --- 0.34508 0.34712 0.34828 0.34879 0.35601 Eigenvalues --- 0.35676 0.35826 0.37067 0.41357 0.56293 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.76095630D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95646 0.04354 Iteration 1 RMS(Cart)= 0.00027173 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52577 -0.00000 0.00000 -0.00001 -0.00000 2.52577 R2 2.04709 -0.00000 0.00000 -0.00001 -0.00001 2.04709 R3 2.04518 0.00000 -0.00000 0.00001 0.00001 2.04519 R4 2.82162 -0.00002 0.00002 -0.00004 -0.00002 2.82160 R5 2.85542 -0.00000 -0.00000 0.00000 0.00000 2.85543 R6 2.52578 0.00000 0.00000 -0.00001 -0.00000 2.52578 R7 2.85548 0.00000 -0.00000 0.00000 0.00000 2.85548 R8 2.04518 0.00000 -0.00000 0.00001 0.00001 2.04519 R9 2.04709 -0.00000 0.00000 -0.00001 -0.00001 2.04709 R10 2.06627 0.00000 -0.00001 0.00001 -0.00000 2.06627 R11 2.06781 0.00001 0.00000 0.00002 0.00003 2.06784 R12 2.05974 -0.00000 0.00000 -0.00001 -0.00001 2.05973 R13 2.06780 0.00001 0.00000 0.00003 0.00003 2.06783 R14 2.05975 -0.00000 0.00000 -0.00001 -0.00001 2.05974 R15 2.06628 0.00000 -0.00001 0.00000 -0.00001 2.06627 A1 2.11132 -0.00000 -0.00000 0.00000 -0.00000 2.11131 A2 2.13620 -0.00001 0.00002 -0.00006 -0.00004 2.13617 A3 2.03528 0.00001 -0.00002 0.00006 0.00004 2.03532 A4 2.14104 -0.00001 -0.00000 0.00004 0.00004 2.14108 A5 2.09239 0.00010 -0.00003 0.00013 0.00011 2.09250 A6 2.04902 -0.00006 0.00002 -0.00017 -0.00015 2.04887 A7 2.14108 -0.00001 -0.00000 0.00004 0.00004 2.14112 A8 2.04905 -0.00006 0.00002 -0.00017 -0.00014 2.04891 A9 2.09232 0.00010 -0.00003 0.00013 0.00011 2.09243 A10 2.13624 -0.00000 0.00002 -0.00005 -0.00003 2.13620 A11 2.11129 -0.00000 -0.00000 -0.00000 -0.00001 2.11129 A12 2.03527 0.00001 -0.00002 0.00006 0.00004 2.03531 A13 1.94982 0.00000 0.00001 0.00003 0.00004 1.94986 A14 1.94401 -0.00001 0.00000 -0.00008 -0.00008 1.94393 A15 1.93286 0.00000 -0.00001 0.00005 0.00004 1.93290 A16 1.86449 0.00000 0.00000 -0.00002 -0.00001 1.86448 A17 1.88287 0.00001 -0.00001 0.00009 0.00008 1.88295 A18 1.88672 -0.00000 0.00000 -0.00008 -0.00008 1.88665 A19 1.94408 -0.00001 0.00001 -0.00010 -0.00009 1.94398 A20 1.93285 0.00000 -0.00001 0.00005 0.00004 1.93289 A21 1.94981 0.00000 0.00001 0.00005 0.00005 1.94987 A22 1.88667 -0.00000 0.00000 -0.00008 -0.00008 1.88659 A23 1.86450 -0.00000 0.00000 -0.00002 -0.00002 1.86448 A24 1.88286 0.00001 -0.00001 0.00010 0.00009 1.88295 D1 -3.09710 -0.00052 0.00005 -0.00020 -0.00014 -3.09725 D2 0.00234 0.00052 -0.00004 -0.00003 -0.00006 0.00227 D3 0.07538 -0.00052 0.00011 -0.00016 -0.00005 0.07533 D4 -3.10837 0.00052 0.00002 0.00001 0.00003 -3.10834 D5 0.31416 0.00278 0.00000 0.00000 0.00000 0.31416 D6 -2.78628 0.00176 0.00010 -0.00013 -0.00004 -2.78631 D7 -2.78627 0.00176 0.00009 -0.00017 -0.00008 -2.78635 D8 0.39648 0.00074 0.00018 -0.00031 -0.00012 0.39636 D9 2.09207 -0.00049 0.00011 0.00017 0.00028 2.09235 D10 -2.10754 -0.00049 0.00013 0.00011 0.00023 -2.10731 D11 -0.00724 -0.00050 0.00012 -0.00001 0.00012 -0.00713 D12 -1.08949 0.00050 0.00003 0.00033 0.00036 -1.08913 D13 0.99408 0.00050 0.00004 0.00028 0.00031 0.99440 D14 3.09438 0.00049 0.00004 0.00016 0.00020 3.09458 D15 0.07543 -0.00052 0.00011 -0.00016 -0.00005 0.07538 D16 -3.09705 -0.00052 0.00006 -0.00021 -0.00015 -3.09720 D17 -3.10831 0.00052 0.00002 -0.00003 -0.00001 -3.10832 D18 0.00240 0.00052 -0.00004 -0.00008 -0.00012 0.00229 D19 0.99407 0.00050 0.00003 0.00038 0.00041 0.99448 D20 3.09434 0.00049 0.00003 0.00025 0.00028 3.09462 D21 -1.08955 0.00050 0.00002 0.00044 0.00046 -1.08909 D22 -2.10757 -0.00049 0.00012 0.00025 0.00037 -2.10719 D23 -0.00729 -0.00050 0.00012 0.00011 0.00024 -0.00705 D24 2.09200 -0.00049 0.00011 0.00031 0.00042 2.09242 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.129508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3366 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5111 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0823 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9695 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.3955 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.6128 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6727 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8852 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.4003 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 122.6749 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.4021 -DE/DX = -0.0001 ! ! A9 A(4,3,13) 119.8812 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.3974 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9682 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.6123 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.7166 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3834 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7447 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8276 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8804 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1012 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.3873 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.744 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.716 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.0984 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.828 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.88 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.4509 -DE/DX = -0.0005 ! ! D2 D(7,1,2,9) 0.1339 -DE/DX = 0.0005 ! ! D3 D(8,1,2,3) 4.3188 -DE/DX = -0.0005 ! ! D4 D(8,1,2,9) -178.0964 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) 17.9999 -DE/DX = 0.0028 ! ! D6 D(1,2,3,13) -159.6418 -DE/DX = 0.0018 ! ! D7 D(9,2,3,4) -159.6415 -DE/DX = 0.0018 ! ! D8 D(9,2,3,13) 22.7168 -DE/DX = 0.0007 ! ! D9 D(1,2,9,10) 119.8668 -DE/DX = -0.0005 ! ! D10 D(1,2,9,11) -120.7534 -DE/DX = -0.0005 ! ! D11 D(1,2,9,12) -0.4151 -DE/DX = -0.0005 ! ! D12 D(3,2,9,10) -62.4231 -DE/DX = 0.0005 ! ! D13 D(3,2,9,11) 56.9567 -DE/DX = 0.0005 ! ! D14 D(3,2,9,12) 177.2951 -DE/DX = 0.0005 ! ! D15 D(2,3,4,5) 4.3218 -DE/DX = -0.0005 ! ! D16 D(2,3,4,6) -177.4477 -DE/DX = -0.0005 ! ! D17 D(13,3,4,5) -178.0929 -DE/DX = 0.0005 ! ! D18 D(13,3,4,6) 0.1376 -DE/DX = 0.0005 ! ! D19 D(2,3,13,14) 56.956 -DE/DX = 0.0005 ! ! D20 D(2,3,13,15) 177.2929 -DE/DX = 0.0005 ! ! D21 D(2,3,13,16) -62.4267 -DE/DX = 0.0005 ! ! D22 D(4,3,13,14) -120.7546 -DE/DX = -0.0005 ! ! D23 D(4,3,13,15) -0.4177 -DE/DX = -0.0005 ! ! D24 D(4,3,13,16) 119.8627 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01801680 RMS(Int)= 0.01026737 Iteration 2 RMS(Cart)= 0.00035527 RMS(Int)= 0.01026669 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.01026669 Iteration 1 RMS(Cart)= 0.01091491 RMS(Int)= 0.00621796 Iteration 2 RMS(Cart)= 0.00661354 RMS(Int)= 0.00692093 Iteration 3 RMS(Cart)= 0.00400717 RMS(Int)= 0.00790398 Iteration 4 RMS(Cart)= 0.00242787 RMS(Int)= 0.00863689 Iteration 5 RMS(Cart)= 0.00147095 RMS(Int)= 0.00911861 Iteration 6 RMS(Cart)= 0.00089116 RMS(Int)= 0.00942201 Iteration 7 RMS(Cart)= 0.00053990 RMS(Int)= 0.00960963 Iteration 8 RMS(Cart)= 0.00032708 RMS(Int)= 0.00972460 Iteration 9 RMS(Cart)= 0.00019815 RMS(Int)= 0.00979472 Iteration 10 RMS(Cart)= 0.00012005 RMS(Int)= 0.00983736 Iteration 11 RMS(Cart)= 0.00007273 RMS(Int)= 0.00986326 Iteration 12 RMS(Cart)= 0.00004406 RMS(Int)= 0.00987897 Iteration 13 RMS(Cart)= 0.00002669 RMS(Int)= 0.00988849 Iteration 14 RMS(Cart)= 0.00001617 RMS(Int)= 0.00989426 Iteration 15 RMS(Cart)= 0.00000980 RMS(Int)= 0.00989776 Iteration 16 RMS(Cart)= 0.00000593 RMS(Int)= 0.00989988 Iteration 17 RMS(Cart)= 0.00000360 RMS(Int)= 0.00990117 Iteration 18 RMS(Cart)= 0.00000218 RMS(Int)= 0.00990195 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00990242 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.00990270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029977 -0.279337 0.014519 2 6 0 0.001022 -0.023104 1.326030 3 6 0 1.272288 0.023126 2.107822 4 6 0 2.456737 0.279331 1.543797 5 1 0 2.559149 0.518778 0.493265 6 1 0 3.365524 0.283786 2.133345 7 1 0 -0.966105 -0.283849 -0.530571 8 1 0 0.861394 -0.518751 -0.550793 9 6 0 -1.285243 0.237832 2.074830 10 1 0 -1.452696 -0.502650 2.861769 11 1 0 -1.272374 1.218499 2.560186 12 1 0 -2.139156 0.206130 1.398179 13 6 0 1.184422 -0.237823 3.593600 14 1 0 0.745568 -1.218521 3.801160 15 1 0 2.173575 -0.206068 4.050330 16 1 0 0.557659 0.502622 4.098120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336666 0.000000 3 C 2.483807 1.493135 0.000000 4 C 2.972297 2.483832 1.336669 0.000000 5 H 2.751319 2.744293 2.123317 1.082331 0.000000 6 H 4.041777 3.473588 2.109558 1.083273 1.842641 7 H 1.083273 2.109571 3.473579 4.041785 3.757641 8 H 1.082330 2.123292 2.744212 2.751248 2.246975 9 C 2.467395 1.511049 2.566740 3.779700 4.166489 10 H 3.190741 2.168353 2.875832 4.199072 4.769488 11 H 3.204291 2.164776 2.847604 3.977605 4.409346 12 H 2.568818 2.153628 3.489274 4.598781 4.794860 13 C 3.779723 2.566790 1.511076 2.467372 3.474823 14 H 3.977712 2.847743 2.164836 3.204270 4.153246 15 H 4.598780 3.489308 2.153644 2.568754 3.650586 16 H 4.199116 2.875885 2.168385 3.190755 4.123251 6 7 8 9 10 6 H 0.000000 7 H 5.116803 0.000000 8 H 3.757570 1.842645 0.000000 9 C 4.651363 2.676212 3.474819 0.000000 10 H 4.936023 3.434037 4.123208 1.093447 0.000000 11 H 4.750366 3.450163 4.153215 1.094278 1.756651 12 H 5.554098 2.310022 3.650649 1.089967 1.765133 13 C 2.676122 4.651416 4.166445 2.938053 2.749564 14 H 3.450030 4.750508 4.409376 3.037330 2.495454 15 H 2.309877 5.554123 4.794781 4.007876 3.827594 16 H 3.433997 4.936109 4.769471 2.749565 2.565280 11 12 13 14 15 11 H 0.000000 12 H 1.768181 0.000000 13 C 3.037213 4.007884 0.000000 14 H 3.398701 4.015667 1.094277 0.000000 15 H 4.015529 5.079710 1.089969 1.768149 0.000000 16 H 2.495343 3.827584 1.093449 1.756653 1.765137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8060844 3.2384889 2.0529169 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9510085442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.60D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000454 0.000292 -0.000740 Rot= 1.000000 -0.000027 -0.000000 0.000046 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) = -234.695538684 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237334 -0.002371148 0.000632185 2 6 0.000279708 0.002129953 0.000047927 3 6 -0.000169983 -0.002129277 -0.000225955 4 6 -0.000674859 0.002371589 0.000075054 5 1 -0.000328075 -0.000083104 -0.000184468 6 1 0.000078980 -0.000230161 0.000035301 7 1 -0.000068504 0.000230004 -0.000053665 8 1 0.000312540 0.000080770 0.000208939 9 6 0.000066586 0.000898054 -0.000185391 10 1 0.000125555 -0.000028938 -0.000161002 11 1 -0.000029480 0.000074392 0.000118962 12 1 -0.000000588 0.000062036 -0.000040826 13 6 0.000136327 -0.000895398 -0.000141831 14 1 -0.000092180 -0.000075576 0.000077273 15 1 0.000038880 -0.000061668 -0.000019143 16 1 0.000087759 0.000028473 -0.000183361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371589 RMS 0.000701702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001882559 RMS 0.000577109 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 5 out of 61 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 0.00642 0.01294 0.01439 0.02790 Eigenvalues --- 0.02890 0.02894 0.03599 0.06971 0.07087 Eigenvalues --- 0.07130 0.07137 0.14774 0.15379 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16079 0.16212 0.23436 0.25000 0.25001 Eigenvalues --- 0.30350 0.31415 0.34224 0.34437 0.34438 Eigenvalues --- 0.34509 0.34711 0.34828 0.34879 0.35601 Eigenvalues --- 0.35676 0.35826 0.37064 0.41356 0.56293 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14030076D-04 EMin= 2.92182206D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02917750 RMS(Int)= 0.00023520 Iteration 2 RMS(Cart)= 0.00061632 RMS(Int)= 0.00005724 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005724 Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00001242 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00001357 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001433 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001481 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52593 -0.00039 0.00000 -0.00067 -0.00067 2.52526 R2 2.04709 0.00009 0.00000 0.00032 0.00032 2.04741 R3 2.04531 0.00013 0.00000 0.00010 0.00010 2.04541 R4 2.82162 -0.00112 0.00000 -0.00322 -0.00322 2.81839 R5 2.85547 -0.00010 0.00000 -0.00075 -0.00075 2.85471 R6 2.52594 -0.00039 0.00000 -0.00069 -0.00069 2.52525 R7 2.85552 -0.00010 0.00000 -0.00075 -0.00075 2.85477 R8 2.04531 0.00013 0.00000 0.00010 0.00010 2.04541 R9 2.04709 0.00008 0.00000 0.00032 0.00032 2.04741 R10 2.06632 -0.00012 0.00000 0.00017 0.00017 2.06649 R11 2.06789 0.00012 0.00000 0.00006 0.00006 2.06794 R12 2.05974 0.00002 0.00000 0.00017 0.00017 2.05991 R13 2.06788 0.00012 0.00000 0.00003 0.00003 2.06791 R14 2.05974 0.00003 0.00000 0.00018 0.00018 2.05992 R15 2.06632 -0.00012 0.00000 0.00020 0.00020 2.06652 A1 2.11129 0.00019 0.00000 0.00137 0.00137 2.11266 A2 2.13623 -0.00045 0.00000 -0.00416 -0.00416 2.13207 A3 2.03528 0.00027 0.00000 0.00279 0.00279 2.03806 A4 2.14054 -0.00153 0.00000 -0.00480 -0.00496 2.13558 A5 2.09392 0.00077 0.00000 0.00434 0.00417 2.09809 A6 2.04872 0.00077 0.00000 0.00038 0.00021 2.04894 A7 2.14058 -0.00154 0.00000 -0.00480 -0.00496 2.13562 A8 2.04876 0.00077 0.00000 0.00039 0.00022 2.04898 A9 2.09385 0.00077 0.00000 0.00433 0.00416 2.09800 A10 2.13627 -0.00045 0.00000 -0.00417 -0.00417 2.13210 A11 2.11126 0.00019 0.00000 0.00138 0.00138 2.11264 A12 2.03526 0.00027 0.00000 0.00278 0.00278 2.03805 A13 1.94987 -0.00025 0.00000 -0.00136 -0.00136 1.94851 A14 1.94394 0.00014 0.00000 -0.00091 -0.00092 1.94302 A15 1.93288 -0.00000 0.00000 0.00075 0.00075 1.93363 A16 1.86448 0.00005 0.00000 0.00030 0.00030 1.86478 A17 1.88295 0.00009 0.00000 -0.00031 -0.00031 1.88264 A18 1.88665 -0.00002 0.00000 0.00162 0.00162 1.88827 A19 1.94399 0.00013 0.00000 -0.00087 -0.00088 1.94311 A20 1.93287 -0.00000 0.00000 0.00073 0.00073 1.93360 A21 1.94988 -0.00025 0.00000 -0.00142 -0.00142 1.94846 A22 1.88660 -0.00002 0.00000 0.00164 0.00164 1.88824 A23 1.86448 0.00005 0.00000 0.00032 0.00032 1.86480 A24 1.88295 0.00009 0.00000 -0.00031 -0.00031 1.88264 D1 -3.11686 0.00007 0.00000 0.02206 0.02207 -3.09480 D2 0.02190 0.00032 0.00000 -0.01272 -0.01272 0.00918 D3 0.05571 -0.00019 0.00000 0.02241 0.02242 0.07813 D4 -3.08870 0.00006 0.00000 -0.01237 -0.01238 -3.10108 D5 0.41888 0.00188 0.00000 0.00000 0.00001 0.41888 D6 -2.71993 0.00164 0.00000 0.03379 0.03373 -2.68619 D7 -2.71996 0.00164 0.00000 0.03393 0.03386 -2.68610 D8 0.42442 0.00140 0.00000 0.06772 0.06759 0.49201 D9 2.07373 -0.00019 0.00000 -0.00063 -0.00057 2.07316 D10 -2.12591 -0.00020 0.00000 -0.00178 -0.00172 -2.12763 D11 -0.02573 -0.00013 0.00000 0.00016 0.00022 -0.02551 D12 -1.07054 0.00004 0.00000 -0.03362 -0.03368 -1.10422 D13 1.01300 0.00003 0.00000 -0.03478 -0.03483 0.97817 D14 3.11318 0.00009 0.00000 -0.03283 -0.03289 3.08029 D15 0.05576 -0.00019 0.00000 0.02233 0.02234 0.07810 D16 -3.11682 0.00007 0.00000 0.02214 0.02215 -3.09467 D17 -3.08869 0.00005 0.00000 -0.01231 -0.01232 -3.10101 D18 0.02192 0.00032 0.00000 -0.01250 -0.01251 0.00941 D19 1.01309 0.00003 0.00000 -0.03513 -0.03519 0.97790 D20 3.11323 0.00009 0.00000 -0.03315 -0.03321 3.08002 D21 -1.07050 0.00004 0.00000 -0.03399 -0.03405 -1.10455 D22 -2.12579 -0.00020 0.00000 -0.00227 -0.00221 -2.12800 D23 -0.02566 -0.00013 0.00000 -0.00029 -0.00023 -0.02588 D24 2.07381 -0.00019 0.00000 -0.00113 -0.00107 2.07274 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.069106 0.001800 NO RMS Displacement 0.029195 0.001200 NO Predicted change in Energy=-1.081585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022398 -0.305246 0.024705 2 6 0 -0.001958 -0.036196 1.333493 3 6 0 1.266966 0.036150 2.113851 4 6 0 2.444199 0.305312 1.541672 5 1 0 2.530918 0.555347 0.492140 6 1 0 3.359261 0.310216 2.121742 7 1 0 -0.952911 -0.310279 -0.530242 8 1 0 0.875170 -0.555195 -0.526159 9 6 0 -1.288295 0.256329 2.069583 10 1 0 -1.474752 -0.474149 2.861707 11 1 0 -1.258857 1.240765 2.546585 12 1 0 -2.138133 0.234073 1.387308 13 6 0 1.190479 -0.256383 3.593959 14 1 0 0.751288 -1.240681 3.783021 15 1 0 2.182861 -0.234382 4.044439 16 1 0 0.567947 0.474319 4.117784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336312 0.000000 3 C 2.478616 1.491429 0.000000 4 C 2.959403 2.478639 1.336306 0.000000 5 H 2.734691 2.733726 2.120633 1.082385 0.000000 6 H 4.026409 3.469745 2.110183 1.083441 1.844409 7 H 1.083442 2.110199 3.469739 4.026429 3.732510 8 H 1.082383 2.120617 2.733650 2.734639 2.238691 9 C 2.469694 1.510650 2.565111 3.769960 4.142961 10 H 3.191620 2.167109 2.887336 4.208114 4.766560 11 H 3.206066 2.163797 2.831631 3.949372 4.364967 12 H 2.573692 2.153877 3.487369 4.585485 4.764933 13 C 3.770018 2.565171 1.510678 2.469655 3.475193 14 H 3.949502 2.831669 2.163874 3.206195 4.150024 15 H 4.585461 3.487398 2.153886 2.573598 3.655632 16 H 4.208268 2.887507 2.167111 3.191431 4.123726 6 7 8 9 10 6 H 0.000000 7 H 5.100280 0.000000 8 H 3.732429 1.844418 0.000000 9 C 4.648161 2.681906 3.475202 0.000000 10 H 4.952823 3.435766 4.123874 1.093538 0.000000 11 H 4.730055 3.459220 4.149855 1.094308 1.756941 12 H 5.546759 2.319066 3.655721 1.090055 1.765080 13 C 2.681804 4.648232 4.142956 2.954813 2.772557 14 H 3.459285 4.730135 4.365120 3.055619 2.528170 15 H 2.318894 5.546759 4.764803 4.023652 3.851555 16 H 3.435483 4.953054 4.766602 2.772775 2.578748 11 12 13 14 15 11 H 0.000000 12 H 1.769316 0.000000 13 C 3.055764 4.023621 0.000000 14 H 3.424474 4.032753 1.094292 0.000000 15 H 4.032994 5.094192 1.090063 1.769288 0.000000 16 H 2.528500 3.851764 1.093556 1.756959 1.765102 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7994644 3.2344033 2.0631877 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0280221650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.04D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002089 -0.007118 0.003425 Rot= 0.999999 0.000681 0.000001 -0.001119 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695642147 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173212 -0.003090990 0.000584937 2 6 0.000064697 0.006167109 -0.000745846 3 6 0.000631567 -0.006161755 -0.000389757 4 6 -0.000439026 0.003083420 0.000411098 5 1 0.000000175 -0.000008420 -0.000012634 6 1 -0.000003087 0.000031388 0.000010237 7 1 -0.000007817 -0.000028172 0.000007137 8 1 0.000011198 0.000007210 -0.000006695 9 6 0.000016534 -0.000088600 0.000058389 10 1 0.000009687 0.000006036 0.000035022 11 1 -0.000006232 0.000025916 0.000000298 12 1 0.000003257 0.000032183 0.000017500 13 6 -0.000057495 0.000104235 0.000015737 14 1 0.000000604 -0.000033953 0.000004054 15 1 -0.000019076 -0.000030859 0.000003781 16 1 -0.000031775 -0.000014747 0.000006743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167109 RMS 0.001421142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659747 RMS 0.000536322 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 5 out of 61 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= -1.03D-04 DEPred=-1.08D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 9.6547D-01 3.8604D-01 Trust test= 9.57D-01 RLast= 1.29D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00642 0.01343 0.01439 0.02794 Eigenvalues --- 0.02890 0.02894 0.03613 0.06983 0.07101 Eigenvalues --- 0.07128 0.07142 0.14749 0.15379 0.15981 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16088 0.16203 0.23365 0.24985 0.24992 Eigenvalues --- 0.30517 0.31415 0.34218 0.34437 0.34438 Eigenvalues --- 0.34507 0.34663 0.34828 0.34856 0.35601 Eigenvalues --- 0.35672 0.35826 0.37268 0.41009 0.56327 Eigenvalues --- 0.573251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.57698100D-07 EMin= 2.96502372D-03 Quartic linear search produced a step of -0.03587. Iteration 1 RMS(Cart)= 0.00130221 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52526 0.00006 0.00002 0.00005 0.00008 2.52534 R2 2.04741 0.00000 -0.00001 0.00002 0.00001 2.04742 R3 2.04541 0.00001 -0.00000 0.00003 0.00003 2.04543 R4 2.81839 -0.00005 0.00012 -0.00005 0.00006 2.81846 R5 2.85471 0.00003 0.00003 0.00005 0.00008 2.85479 R6 2.52525 0.00006 0.00002 0.00006 0.00009 2.52534 R7 2.85477 0.00003 0.00003 0.00005 0.00008 2.85485 R8 2.04541 0.00001 -0.00000 0.00003 0.00002 2.04543 R9 2.04741 0.00000 -0.00001 0.00002 0.00001 2.04742 R10 2.06649 0.00002 -0.00001 0.00002 0.00001 2.06650 R11 2.06794 0.00002 -0.00000 0.00008 0.00008 2.06803 R12 2.05991 -0.00001 -0.00001 -0.00003 -0.00004 2.05987 R13 2.06791 0.00003 -0.00000 0.00011 0.00011 2.06802 R14 2.05992 -0.00002 -0.00001 -0.00004 -0.00005 2.05987 R15 2.06652 0.00001 -0.00001 -0.00000 -0.00001 2.06651 A1 2.11266 -0.00000 -0.00005 0.00005 -0.00000 2.11265 A2 2.13207 0.00000 0.00015 -0.00014 0.00001 2.13208 A3 2.03806 0.00000 -0.00010 0.00009 -0.00001 2.03805 A4 2.13558 0.00001 0.00018 -0.00012 0.00006 2.13564 A5 2.09809 0.00021 -0.00015 0.00060 0.00046 2.09855 A6 2.04894 -0.00019 -0.00001 -0.00049 -0.00049 2.04845 A7 2.13562 0.00001 0.00018 -0.00014 0.00005 2.13567 A8 2.04898 -0.00019 -0.00001 -0.00048 -0.00048 2.04850 A9 2.09800 0.00022 -0.00015 0.00061 0.00047 2.09847 A10 2.13210 -0.00000 0.00015 -0.00015 0.00000 2.13211 A11 2.11264 -0.00000 -0.00005 0.00005 -0.00000 2.11264 A12 2.03805 0.00000 -0.00010 0.00009 -0.00001 2.03804 A13 1.94851 0.00001 0.00005 0.00009 0.00014 1.94865 A14 1.94302 -0.00001 0.00003 -0.00021 -0.00018 1.94284 A15 1.93363 0.00003 -0.00003 0.00024 0.00021 1.93384 A16 1.86478 -0.00001 -0.00001 -0.00009 -0.00010 1.86467 A17 1.88264 0.00001 0.00001 0.00024 0.00025 1.88290 A18 1.88827 -0.00002 -0.00006 -0.00028 -0.00034 1.88794 A19 1.94311 -0.00002 0.00003 -0.00027 -0.00024 1.94288 A20 1.93360 0.00003 -0.00003 0.00024 0.00021 1.93381 A21 1.94846 0.00001 0.00005 0.00016 0.00021 1.94867 A22 1.88824 -0.00002 -0.00006 -0.00028 -0.00034 1.88790 A23 1.86480 -0.00001 -0.00001 -0.00010 -0.00012 1.86469 A24 1.88264 0.00001 0.00001 0.00025 0.00026 1.88290 D1 -3.09480 -0.00053 -0.00079 -0.00053 -0.00132 -3.09612 D2 0.00918 0.00048 0.00046 -0.00069 -0.00023 0.00895 D3 0.07813 -0.00052 -0.00080 -0.00035 -0.00115 0.07698 D4 -3.10108 0.00050 0.00044 -0.00050 -0.00006 -3.10114 D5 0.41888 0.00266 -0.00000 0.00000 -0.00000 0.41888 D6 -2.68619 0.00167 -0.00121 0.00026 -0.00095 -2.68714 D7 -2.68610 0.00167 -0.00121 0.00013 -0.00109 -2.68718 D8 0.49201 0.00067 -0.00242 0.00039 -0.00203 0.48998 D9 2.07316 -0.00046 0.00002 0.00106 0.00108 2.07424 D10 -2.12763 -0.00048 0.00006 0.00086 0.00092 -2.12671 D11 -0.02551 -0.00050 -0.00001 0.00053 0.00052 -0.02499 D12 -1.10422 0.00051 0.00121 0.00092 0.00213 -1.10209 D13 0.97817 0.00049 0.00125 0.00072 0.00197 0.98014 D14 3.08029 0.00047 0.00118 0.00039 0.00157 3.08187 D15 0.07810 -0.00051 -0.00080 -0.00030 -0.00111 0.07700 D16 -3.09467 -0.00053 -0.00079 -0.00058 -0.00137 -3.09604 D17 -3.10101 0.00050 0.00044 -0.00060 -0.00016 -3.10116 D18 0.00941 0.00048 0.00045 -0.00087 -0.00042 0.00898 D19 0.97790 0.00049 0.00126 0.00098 0.00224 0.98014 D20 3.08002 0.00047 0.00119 0.00060 0.00180 3.08182 D21 -1.10455 0.00051 0.00122 0.00118 0.00241 -1.10214 D22 -2.12800 -0.00047 0.00008 0.00125 0.00133 -2.12668 D23 -0.02588 -0.00050 0.00001 0.00088 0.00088 -0.02500 D24 2.07274 -0.00046 0.00004 0.00146 0.00149 2.07423 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-4.367672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022410 -0.304469 0.024207 2 6 0 -0.001758 -0.035743 1.333099 3 6 0 1.267226 0.035777 2.113500 4 6 0 2.444668 0.304485 1.541431 5 1 0 2.531691 0.553754 0.491730 6 1 0 3.359542 0.310016 2.121805 7 1 0 -0.953104 -0.310079 -0.530443 8 1 0 0.875160 -0.553730 -0.526993 9 6 0 -1.287732 0.255969 2.070229 10 1 0 -1.472862 -0.474143 2.863012 11 1 0 -1.258580 1.240725 2.546688 12 1 0 -2.138242 0.233064 1.388844 13 6 0 1.189649 -0.255965 3.593752 14 1 0 0.751317 -1.240724 3.782739 15 1 0 2.181508 -0.233088 4.045279 16 1 0 0.565714 0.474151 4.116711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336352 0.000000 3 C 2.478724 1.491463 0.000000 4 C 2.959605 2.478741 1.336351 0.000000 5 H 2.734694 2.733820 2.120686 1.082396 0.000000 6 H 4.026798 3.469862 2.110227 1.083448 1.844422 7 H 1.083449 2.110239 3.469859 4.026811 3.732940 8 H 1.082397 2.120669 2.733759 2.734642 2.237948 9 C 2.470088 1.510691 2.564794 3.769985 4.143468 10 H 3.192399 2.167250 2.886151 4.207121 4.766130 11 H 3.206033 2.163739 2.831827 3.949826 4.365883 12 H 2.574475 2.154049 3.487300 4.586005 4.766123 13 C 3.770025 2.564859 1.510721 2.470060 3.475524 14 H 3.949910 2.831932 2.163788 3.206021 4.149774 15 H 4.585997 3.487337 2.154059 2.574391 3.656427 16 H 4.207223 2.886262 2.167290 3.192384 4.124547 6 7 8 9 10 6 H 0.000000 7 H 5.100770 0.000000 8 H 3.732873 1.844431 0.000000 9 C 4.647875 2.682514 3.475525 0.000000 10 H 4.951405 3.436947 4.124520 1.093545 0.000000 11 H 4.730094 3.459342 4.149750 1.094352 1.756914 12 H 5.546961 2.320177 3.656510 1.090035 1.765232 13 C 2.682424 4.647936 4.143441 2.953069 2.769575 14 H 3.459239 4.730189 4.365900 3.054587 2.525968 15 H 2.320016 5.546977 4.766028 4.021894 3.848413 16 H 3.436868 4.951552 4.766160 2.769649 2.574260 11 12 13 14 15 11 H 0.000000 12 H 1.769121 0.000000 13 C 3.054545 4.021894 0.000000 14 H 3.424192 4.031418 1.094350 0.000000 15 H 4.031390 5.092562 1.090039 1.769098 0.000000 16 H 2.525996 3.848475 1.093549 1.756924 1.765242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7979385 3.2359399 2.0631638 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0305190556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.03D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000129 0.000332 -0.000213 Rot= 1.000000 -0.000028 -0.000001 0.000055 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) = -234.695642589 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217358 -0.003064224 0.000639050 2 6 0.000081966 0.006016080 -0.000723974 3 6 0.000609289 -0.006016174 -0.000399405 4 6 -0.000472203 0.003063562 0.000481456 5 1 -0.000002946 -0.000001171 0.000000957 6 1 -0.000002828 0.000001315 0.000002467 7 1 -0.000001728 -0.000001059 0.000004075 8 1 -0.000000503 0.000000275 0.000002932 9 6 0.000006076 -0.000025318 0.000009621 10 1 0.000003402 0.000005130 -0.000004226 11 1 0.000001646 0.000006689 -0.000001214 12 1 -0.000001827 0.000006129 -0.000002807 13 6 -0.000010715 0.000029641 -0.000000936 14 1 0.000001169 -0.000008306 -0.000003002 15 1 0.000003894 -0.000005498 -0.000000100 16 1 0.000002667 -0.000007070 -0.000004893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006016174 RMS 0.001392963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633927 RMS 0.000529093 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 5 out of 61 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= -4.43D-07 DEPred=-4.37D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.80D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00307 0.00641 0.01362 0.01440 0.02766 Eigenvalues --- 0.02890 0.02894 0.03597 0.06798 0.07100 Eigenvalues --- 0.07129 0.07137 0.14635 0.15371 0.15973 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16115 0.16210 0.22989 0.24985 0.24992 Eigenvalues --- 0.30521 0.31415 0.34137 0.34430 0.34438 Eigenvalues --- 0.34457 0.34797 0.34827 0.34856 0.35601 Eigenvalues --- 0.35675 0.35826 0.36625 0.41676 0.56574 Eigenvalues --- 0.573261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36890014D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05533 -0.05533 Iteration 1 RMS(Cart)= 0.00011388 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52534 -0.00001 0.00000 -0.00003 -0.00003 2.52531 R2 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R3 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R4 2.81846 0.00001 0.00000 0.00004 0.00004 2.81850 R5 2.85479 -0.00001 0.00000 -0.00003 -0.00003 2.85476 R6 2.52534 -0.00001 0.00000 -0.00003 -0.00003 2.52531 R7 2.85485 -0.00001 0.00000 -0.00004 -0.00003 2.85482 R8 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R9 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R10 2.06650 -0.00001 0.00000 -0.00003 -0.00002 2.06648 R11 2.06803 0.00001 0.00000 0.00001 0.00002 2.06804 R12 2.05987 0.00000 -0.00000 0.00001 0.00001 2.05988 R13 2.06802 0.00001 0.00001 0.00002 0.00002 2.06804 R14 2.05987 0.00000 -0.00000 0.00001 0.00001 2.05988 R15 2.06651 -0.00001 -0.00000 -0.00003 -0.00003 2.06648 A1 2.11265 -0.00000 -0.00000 -0.00002 -0.00002 2.11264 A2 2.13208 -0.00000 0.00000 -0.00001 -0.00001 2.13207 A3 2.03805 0.00000 -0.00000 0.00003 0.00003 2.03808 A4 2.13564 -0.00001 0.00000 0.00002 0.00003 2.13567 A5 2.09855 0.00006 0.00003 -0.00001 0.00002 2.09856 A6 2.04845 -0.00002 -0.00003 -0.00001 -0.00004 2.04841 A7 2.13567 -0.00001 0.00000 0.00002 0.00002 2.13569 A8 2.04850 -0.00002 -0.00003 -0.00001 -0.00004 2.04846 A9 2.09847 0.00006 0.00003 -0.00001 0.00002 2.09849 A10 2.13211 -0.00000 0.00000 -0.00001 -0.00001 2.13210 A11 2.11264 -0.00000 -0.00000 -0.00002 -0.00002 2.11262 A12 2.03804 0.00000 -0.00000 0.00003 0.00003 2.03807 A13 1.94865 0.00000 0.00001 0.00001 0.00002 1.94867 A14 1.94284 -0.00001 -0.00001 -0.00003 -0.00004 1.94280 A15 1.93384 0.00000 0.00001 -0.00001 0.00001 1.93385 A16 1.86467 0.00000 -0.00001 0.00002 0.00002 1.86469 A17 1.88290 0.00000 0.00001 0.00004 0.00005 1.88295 A18 1.88794 -0.00000 -0.00002 -0.00003 -0.00005 1.88789 A19 1.94288 -0.00001 -0.00001 -0.00005 -0.00006 1.94282 A20 1.93381 0.00000 0.00001 -0.00000 0.00001 1.93382 A21 1.94867 0.00000 0.00001 0.00002 0.00003 1.94870 A22 1.88790 -0.00000 -0.00002 -0.00003 -0.00005 1.88785 A23 1.86469 0.00000 -0.00001 0.00002 0.00001 1.86470 A24 1.88290 0.00000 0.00001 0.00004 0.00006 1.88296 D1 -3.09612 -0.00050 -0.00007 -0.00004 -0.00011 -3.09623 D2 0.00895 0.00049 -0.00001 0.00002 0.00001 0.00895 D3 0.07698 -0.00049 -0.00006 -0.00002 -0.00009 0.07689 D4 -3.10114 0.00049 -0.00000 0.00004 0.00003 -3.10111 D5 0.41888 0.00263 -0.00000 0.00000 0.00000 0.41888 D6 -2.68714 0.00167 -0.00005 -0.00006 -0.00011 -2.68725 D7 -2.68718 0.00167 -0.00006 -0.00006 -0.00012 -2.68730 D8 0.48998 0.00071 -0.00011 -0.00012 -0.00023 0.48975 D9 2.07424 -0.00047 0.00006 -0.00014 -0.00008 2.07416 D10 -2.12671 -0.00047 0.00005 -0.00013 -0.00008 -2.12679 D11 -0.02499 -0.00047 0.00003 -0.00019 -0.00016 -0.02515 D12 -1.10209 0.00047 0.00012 -0.00008 0.00003 -1.10205 D13 0.98014 0.00047 0.00011 -0.00007 0.00004 0.98018 D14 3.08187 0.00047 0.00009 -0.00014 -0.00005 3.08182 D15 0.07700 -0.00049 -0.00006 -0.00005 -0.00011 0.07689 D16 -3.09604 -0.00050 -0.00008 -0.00005 -0.00012 -3.09617 D17 -3.10116 0.00049 -0.00001 0.00001 0.00001 -3.10116 D18 0.00898 0.00049 -0.00002 0.00002 -0.00001 0.00898 D19 0.98014 0.00047 0.00012 0.00008 0.00020 0.98034 D20 3.08182 0.00047 0.00010 0.00000 0.00010 3.08192 D21 -1.10214 0.00047 0.00013 0.00007 0.00020 -1.10194 D22 -2.12668 -0.00047 0.00007 0.00001 0.00009 -2.12659 D23 -0.02500 -0.00047 0.00005 -0.00006 -0.00001 -0.02501 D24 2.07423 -0.00047 0.00008 0.00001 0.00009 2.07432 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.248907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3364 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4915 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5107 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3364 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5107 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.0461 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.1589 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.7719 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3632 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2378 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.3676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3647 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3704 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.2335 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.1608 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.0451 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.7711 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.6496 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3168 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.801 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.838 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.882 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1708 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.3186 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.7993 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.6503 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.1687 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8387 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8823 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.3946 -DE/DX = -0.0005 ! ! D2 D(7,1,2,9) 0.5127 -DE/DX = 0.0005 ! ! D3 D(8,1,2,3) 4.4106 -DE/DX = -0.0005 ! ! D4 D(8,1,2,9) -177.6821 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) 24.0 -DE/DX = 0.0026 ! ! D6 D(1,2,3,13) -153.9618 -DE/DX = 0.0017 ! ! D7 D(9,2,3,4) -153.9642 -DE/DX = 0.0017 ! ! D8 D(9,2,3,13) 28.074 -DE/DX = 0.0007 ! ! D9 D(1,2,9,10) 118.8454 -DE/DX = -0.0005 ! ! D10 D(1,2,9,11) -121.8516 -DE/DX = -0.0005 ! ! D11 D(1,2,9,12) -1.4317 -DE/DX = -0.0005 ! ! D12 D(3,2,9,10) -63.145 -DE/DX = 0.0005 ! ! D13 D(3,2,9,11) 56.158 -DE/DX = 0.0005 ! ! D14 D(3,2,9,12) 176.5779 -DE/DX = 0.0005 ! ! D15 D(2,3,4,5) 4.4116 -DE/DX = -0.0005 ! ! D16 D(2,3,4,6) -177.3902 -DE/DX = -0.0005 ! ! D17 D(13,3,4,5) -177.6835 -DE/DX = 0.0005 ! ! D18 D(13,3,4,6) 0.5147 -DE/DX = 0.0005 ! ! D19 D(2,3,13,14) 56.1577 -DE/DX = 0.0005 ! ! D20 D(2,3,13,15) 176.575 -DE/DX = 0.0005 ! ! D21 D(2,3,13,16) -63.148 -DE/DX = 0.0005 ! ! D22 D(4,3,13,14) -121.8497 -DE/DX = -0.0005 ! ! D23 D(4,3,13,15) -1.4323 -DE/DX = -0.0005 ! ! D24 D(4,3,13,16) 118.8446 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01810059 RMS(Int)= 0.01027726 Iteration 2 RMS(Cart)= 0.00035338 RMS(Int)= 0.01027658 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.01027658 Iteration 1 RMS(Cart)= 0.01098796 RMS(Int)= 0.00623584 Iteration 2 RMS(Cart)= 0.00667086 RMS(Int)= 0.00694010 Iteration 3 RMS(Cart)= 0.00404960 RMS(Int)= 0.00792725 Iteration 4 RMS(Cart)= 0.00245815 RMS(Int)= 0.00866485 Iteration 5 RMS(Cart)= 0.00149204 RMS(Int)= 0.00915063 Iteration 6 RMS(Cart)= 0.00090559 RMS(Int)= 0.00945719 Iteration 7 RMS(Cart)= 0.00054964 RMS(Int)= 0.00964712 Iteration 8 RMS(Cart)= 0.00033359 RMS(Int)= 0.00976373 Iteration 9 RMS(Cart)= 0.00020246 RMS(Int)= 0.00983498 Iteration 10 RMS(Cart)= 0.00012288 RMS(Int)= 0.00987839 Iteration 11 RMS(Cart)= 0.00007458 RMS(Int)= 0.00990480 Iteration 12 RMS(Cart)= 0.00004526 RMS(Int)= 0.00992085 Iteration 13 RMS(Cart)= 0.00002747 RMS(Int)= 0.00993060 Iteration 14 RMS(Cart)= 0.00001667 RMS(Int)= 0.00993652 Iteration 15 RMS(Cart)= 0.00001012 RMS(Int)= 0.00994011 Iteration 16 RMS(Cart)= 0.00000614 RMS(Int)= 0.00994229 Iteration 17 RMS(Cart)= 0.00000373 RMS(Int)= 0.00994362 Iteration 18 RMS(Cart)= 0.00000226 RMS(Int)= 0.00994442 Iteration 19 RMS(Cart)= 0.00000137 RMS(Int)= 0.00994491 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00994521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028332 -0.344825 0.031867 2 6 0 -0.000073 -0.026930 1.329625 3 6 0 1.269569 0.026966 2.110429 4 6 0 2.440507 0.344827 1.550164 5 1 0 2.522518 0.631179 0.509496 6 1 0 3.354149 0.354506 2.132421 7 1 0 -0.960154 -0.354574 -0.520829 8 1 0 0.863428 -0.631203 -0.510782 9 6 0 -1.281050 0.291511 2.064404 10 1 0 -1.469608 -0.419673 2.873435 11 1 0 -1.242005 1.286114 2.519297 12 1 0 -2.134025 0.261108 1.386389 13 6 0 1.191834 -0.291488 3.585163 14 1 0 0.768428 -1.286160 3.755578 15 1 0 2.181780 -0.260961 4.040442 16 1 0 0.554819 0.419602 4.118490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336425 0.000000 3 C 2.478547 1.491493 0.000000 4 C 2.979263 2.478562 1.336424 0.000000 5 H 2.772643 2.732981 2.120836 1.082457 0.000000 6 H 4.042594 3.469982 2.110270 1.083448 1.844463 7 H 1.083449 2.110281 3.469980 4.042606 3.763281 8 H 1.082458 2.120820 2.732926 2.772600 2.321025 9 C 2.470917 1.510698 2.564714 3.757295 4.123135 10 H 3.187065 2.167286 2.878325 4.198155 4.757055 11 H 3.212519 2.163747 2.839125 3.922516 4.317393 12 H 2.576010 2.154052 3.487623 4.578228 4.752819 13 C 3.757335 2.564778 1.510727 2.470891 3.475884 14 H 3.922622 2.839279 2.163783 3.212448 4.158133 15 H 4.578242 3.487661 2.154061 2.575928 3.657814 16 H 4.198203 2.878379 2.167335 3.187117 4.115999 6 7 8 9 10 6 H 0.000000 7 H 5.114268 0.000000 8 H 3.763221 1.844472 0.000000 9 C 4.636126 2.683995 3.475884 0.000000 10 H 4.941365 3.432901 4.115911 1.093558 0.000000 11 H 4.705550 3.466074 4.158165 1.094389 1.756966 12 H 5.539435 2.322610 3.657896 1.090044 1.765282 13 C 2.683910 4.636185 4.123109 2.961039 2.757945 14 H 3.465888 4.705689 4.317386 3.090223 2.556909 15 H 2.322455 5.539468 4.752764 4.025064 3.836629 16 H 3.432923 4.941435 4.757057 2.757915 2.520486 11 12 13 14 15 11 H 0.000000 12 H 1.769130 0.000000 13 C 3.090060 4.025085 0.000000 14 H 3.490964 4.053558 1.094389 0.000000 15 H 4.053348 5.093400 1.090047 1.769108 0.000000 16 H 2.556724 3.836585 1.093561 1.756975 1.765293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7946265 3.2083485 2.0763696 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9592780140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.27D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000576 0.000216 -0.000937 Rot= 1.000000 -0.000020 -0.000000 0.000036 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) = -234.696202036 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285231 -0.002073921 0.000722849 2 6 0.000200510 0.001729566 -0.000017136 3 6 -0.000074161 -0.001733772 -0.000186538 4 6 -0.000774955 0.002075881 0.000071573 5 1 -0.000293198 -0.000196346 -0.000206296 6 1 0.000082462 -0.000178088 0.000039255 7 1 -0.000073026 0.000178105 -0.000054789 8 1 0.000317626 0.000196895 0.000166010 9 6 0.000079492 0.000888357 -0.000168792 10 1 0.000111911 -0.000039583 -0.000165137 11 1 -0.000027465 0.000062195 0.000113251 12 1 0.000003776 0.000055442 -0.000044439 13 6 0.000115313 -0.000887100 -0.000145303 14 1 -0.000088069 -0.000063125 0.000073267 15 1 0.000036805 -0.000053445 -0.000023558 16 1 0.000097747 0.000038939 -0.000174216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075881 RMS 0.000613817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599474 RMS 0.000536717 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00641 0.01361 0.01437 0.02766 Eigenvalues --- 0.02890 0.02894 0.03598 0.06798 0.07100 Eigenvalues --- 0.07129 0.07138 0.14633 0.15371 0.15974 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16115 0.16209 0.22992 0.24999 0.25001 Eigenvalues --- 0.30521 0.31415 0.34136 0.34430 0.34438 Eigenvalues --- 0.34457 0.34797 0.34827 0.34856 0.35601 Eigenvalues --- 0.35675 0.35826 0.36621 0.41674 0.56574 Eigenvalues --- 0.573261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72154112D-04 EMin= 3.06645830D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02505044 RMS(Int)= 0.00017403 Iteration 2 RMS(Cart)= 0.00043028 RMS(Int)= 0.00004376 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004376 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00001152 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001260 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00001331 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001376 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52548 -0.00042 0.00000 -0.00049 -0.00049 2.52499 R2 2.04742 0.00009 0.00000 0.00033 0.00033 2.04775 R3 2.04555 0.00013 0.00000 0.00012 0.00012 2.04567 R4 2.81851 -0.00109 0.00000 -0.00299 -0.00299 2.81552 R5 2.85480 -0.00007 0.00000 -0.00045 -0.00045 2.85435 R6 2.52547 -0.00042 0.00000 -0.00049 -0.00049 2.52499 R7 2.85486 -0.00007 0.00000 -0.00043 -0.00043 2.85443 R8 2.04555 0.00012 0.00000 0.00011 0.00011 2.04566 R9 2.04742 0.00009 0.00000 0.00033 0.00033 2.04775 R10 2.06653 -0.00012 0.00000 0.00027 0.00027 2.06679 R11 2.06810 0.00010 0.00000 0.00002 0.00002 2.06812 R12 2.05988 0.00002 0.00000 0.00006 0.00006 2.05994 R13 2.06810 0.00010 0.00000 0.00000 0.00000 2.06810 R14 2.05989 0.00002 0.00000 0.00005 0.00005 2.05994 R15 2.06653 -0.00012 0.00000 0.00028 0.00028 2.06681 A1 2.11261 0.00018 0.00000 0.00135 0.00135 2.11397 A2 2.13213 -0.00043 0.00000 -0.00373 -0.00373 2.12840 A3 2.03804 0.00026 0.00000 0.00244 0.00244 2.04047 A4 2.13525 -0.00160 0.00000 -0.00500 -0.00511 2.13014 A5 2.09962 0.00082 0.00000 0.00485 0.00472 2.10435 A6 2.04831 0.00077 0.00000 0.00022 0.00010 2.04841 A7 2.13527 -0.00160 0.00000 -0.00500 -0.00511 2.13016 A8 2.04836 0.00077 0.00000 0.00022 0.00010 2.04846 A9 2.09955 0.00082 0.00000 0.00484 0.00472 2.10427 A10 2.13216 -0.00043 0.00000 -0.00374 -0.00374 2.12843 A11 2.11260 0.00018 0.00000 0.00136 0.00136 2.11396 A12 2.03802 0.00026 0.00000 0.00243 0.00243 2.04045 A13 1.94868 -0.00024 0.00000 -0.00116 -0.00116 1.94752 A14 1.94281 0.00014 0.00000 -0.00075 -0.00075 1.94206 A15 1.93383 -0.00001 0.00000 0.00075 0.00075 1.93458 A16 1.86469 0.00005 0.00000 0.00012 0.00012 1.86481 A17 1.88295 0.00009 0.00000 -0.00027 -0.00027 1.88267 A18 1.88789 -0.00002 0.00000 0.00137 0.00137 1.88926 A19 1.94282 0.00014 0.00000 -0.00066 -0.00066 1.94216 A20 1.93380 -0.00001 0.00000 0.00075 0.00075 1.93455 A21 1.94871 -0.00024 0.00000 -0.00125 -0.00125 1.94746 A22 1.88786 -0.00002 0.00000 0.00140 0.00140 1.88925 A23 1.86470 0.00005 0.00000 0.00014 0.00014 1.86484 A24 1.88296 0.00008 0.00000 -0.00031 -0.00031 1.88265 D1 -3.11583 0.00007 0.00000 0.01717 0.01718 -3.09865 D2 0.02856 0.00023 0.00000 -0.01239 -0.01240 0.01616 D3 0.05730 -0.00025 0.00000 0.01493 0.01493 0.07223 D4 -3.08150 -0.00009 0.00000 -0.01463 -0.01464 -3.09614 D5 0.52360 0.00154 0.00000 0.00000 0.00001 0.52360 D6 -2.62067 0.00138 0.00000 0.02862 0.02857 -2.59210 D7 -2.62071 0.00139 0.00000 0.02874 0.02869 -2.59203 D8 0.51820 0.00123 0.00000 0.05737 0.05725 0.57545 D9 2.05551 -0.00016 0.00000 0.00132 0.00138 2.05689 D10 -2.14543 -0.00016 0.00000 0.00020 0.00025 -2.14517 D11 -0.04379 -0.00010 0.00000 0.00194 0.00199 -0.04180 D12 -1.08342 -0.00000 0.00000 -0.02679 -0.02684 -1.11026 D13 0.99882 -0.00001 0.00000 -0.02791 -0.02796 0.97086 D14 3.10046 0.00006 0.00000 -0.02617 -0.02623 3.07423 D15 0.05729 -0.00025 0.00000 0.01504 0.01504 0.07233 D16 -3.11576 0.00007 0.00000 0.01718 0.01718 -3.09858 D17 -3.08155 -0.00009 0.00000 -0.01440 -0.01441 -3.09596 D18 0.02858 0.00023 0.00000 -0.01226 -0.01227 0.01631 D19 0.99898 -0.00001 0.00000 -0.02869 -0.02875 0.97024 D20 3.10056 0.00006 0.00000 -0.02687 -0.02692 3.07364 D21 -1.08331 -0.00000 0.00000 -0.02759 -0.02764 -1.11095 D22 -2.14523 -0.00016 0.00000 -0.00070 -0.00065 -2.14587 D23 -0.04365 -0.00010 0.00000 0.00113 0.00118 -0.04247 D24 2.05567 -0.00016 0.00000 0.00041 0.00046 2.05613 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.051620 0.001800 NO RMS Displacement 0.025060 0.001200 NO Predicted change in Energy=-8.656080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020730 -0.365778 0.041961 2 6 0 -0.003174 -0.037458 1.337043 3 6 0 1.264343 0.037402 2.116548 4 6 0 2.428043 0.365837 1.547981 5 1 0 2.495202 0.657358 0.507623 6 1 0 3.347770 0.377338 2.120873 7 1 0 -0.946941 -0.377354 -0.520389 8 1 0 0.877495 -0.657102 -0.487352 9 6 0 -1.283951 0.307817 2.059456 10 1 0 -1.488549 -0.393659 2.873241 11 1 0 -1.231170 1.305405 2.506389 12 1 0 -2.133038 0.284388 1.376253 13 6 0 1.197549 -0.307910 3.585529 14 1 0 0.774343 -1.305238 3.740209 15 1 0 2.190452 -0.285033 4.034843 16 1 0 0.564141 0.393986 4.135380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336166 0.000000 3 C 2.473434 1.489910 0.000000 4 C 2.966453 2.473451 1.336165 0.000000 5 H 2.755641 2.722608 2.118490 1.082515 0.000000 6 H 4.027516 3.466306 2.110982 1.083622 1.846039 7 H 1.083623 2.110989 3.466299 4.027531 3.738420 8 H 1.082520 2.118479 2.722550 2.755573 2.309709 9 C 2.473811 1.510458 2.563237 3.747515 4.100288 10 H 3.189266 2.166361 2.887353 4.203908 4.750900 11 H 3.214253 2.163013 2.826196 3.897585 4.277952 12 H 2.581646 2.154400 3.485861 4.565039 4.723794 13 C 3.747589 2.563312 1.510499 2.473794 3.476946 14 H 3.897662 2.826129 2.163113 3.214511 4.154847 15 H 4.564970 3.485889 2.154415 2.581582 3.663640 16 H 4.204212 2.887678 2.166361 3.188975 4.118129 6 7 8 9 10 6 H 0.000000 7 H 5.098075 0.000000 8 H 3.738337 1.846054 0.000000 9 C 4.632650 2.690470 3.476945 0.000000 10 H 4.954844 3.436615 4.118391 1.093698 0.000000 11 H 4.687923 3.474744 4.154562 1.094402 1.757169 12 H 5.531939 2.332805 3.663705 1.090075 1.765244 13 C 2.690397 4.632733 4.100333 2.977559 2.780256 14 H 3.475031 4.687908 4.278200 3.108609 2.589071 15 H 2.332681 5.531898 4.723615 4.040434 3.859555 16 H 3.436147 4.955252 4.751066 2.780707 2.535136 11 12 13 14 15 11 H 0.000000 12 H 1.770042 0.000000 13 C 3.109019 4.040362 0.000000 14 H 3.515657 4.070388 1.094391 0.000000 15 H 4.071015 5.107339 1.090075 1.770026 0.000000 16 H 2.589872 3.859996 1.093709 1.757187 1.765237 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7860004 3.2044886 2.0866717 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0233736154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.63D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002114 -0.005578 0.003463 Rot= 0.999999 0.000530 0.000002 -0.000877 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696286558 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219992 -0.002488309 0.000741884 2 6 0.000007282 0.004961654 -0.000853319 3 6 0.000762821 -0.004967314 -0.000389273 4 6 -0.000564026 0.002491928 0.000533318 5 1 -0.000016062 -0.000025672 -0.000005902 6 1 -0.000003931 0.000015706 0.000020680 7 1 -0.000017987 -0.000016398 0.000013948 8 1 0.000011205 0.000023397 0.000009628 9 6 0.000035960 -0.000119500 0.000050505 10 1 0.000016754 0.000017991 -0.000024137 11 1 0.000017747 0.000016888 -0.000014464 12 1 -0.000016875 0.000033010 -0.000022980 13 6 -0.000060911 0.000131070 -0.000013700 14 1 0.000006285 -0.000021277 -0.000026224 15 1 0.000028140 -0.000030319 0.000004662 16 1 0.000013590 -0.000022857 -0.000024627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967314 RMS 0.001158367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169973 RMS 0.000437837 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.45D-05 DEPred=-8.66D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 9.6547D-01 3.1969D-01 Trust test= 9.76D-01 RLast= 1.07D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00641 0.01423 0.01439 0.02761 Eigenvalues --- 0.02890 0.02894 0.03601 0.06808 0.07111 Eigenvalues --- 0.07127 0.07145 0.14598 0.15374 0.15978 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16102 0.16205 0.22902 0.24992 0.24996 Eigenvalues --- 0.30420 0.31415 0.34133 0.34429 0.34438 Eigenvalues --- 0.34457 0.34820 0.34827 0.34830 0.35601 Eigenvalues --- 0.35672 0.35826 0.36620 0.41726 0.56397 Eigenvalues --- 0.573261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.34765992D-07 EMin= 3.05526988D-03 Quartic linear search produced a step of -0.01957. Iteration 1 RMS(Cart)= 0.00135228 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52499 -0.00013 0.00001 -0.00028 -0.00027 2.52471 R2 2.04775 0.00001 -0.00001 0.00002 0.00002 2.04777 R3 2.04567 -0.00000 -0.00000 0.00001 0.00001 2.04568 R4 2.81552 0.00007 0.00006 0.00029 0.00035 2.81587 R5 2.85435 -0.00006 0.00001 -0.00022 -0.00021 2.85414 R6 2.52499 -0.00013 0.00001 -0.00029 -0.00028 2.52471 R7 2.85443 -0.00007 0.00001 -0.00024 -0.00024 2.85419 R8 2.04566 -0.00000 -0.00000 0.00001 0.00001 2.04567 R9 2.04775 0.00001 -0.00001 0.00002 0.00002 2.04777 R10 2.06679 -0.00003 -0.00001 -0.00009 -0.00010 2.06669 R11 2.06812 0.00001 -0.00000 0.00003 0.00002 2.06815 R12 2.05994 0.00003 -0.00000 0.00009 0.00009 2.06003 R13 2.06810 0.00001 -0.00000 0.00004 0.00004 2.06814 R14 2.05994 0.00003 -0.00000 0.00008 0.00008 2.06003 R15 2.06681 -0.00003 -0.00001 -0.00010 -0.00011 2.06670 A1 2.11397 -0.00001 -0.00003 -0.00000 -0.00003 2.11394 A2 2.12840 -0.00001 0.00007 -0.00020 -0.00013 2.12827 A3 2.04047 0.00002 -0.00005 0.00021 0.00016 2.04063 A4 2.13014 -0.00003 0.00010 -0.00015 -0.00005 2.13008 A5 2.10435 0.00007 -0.00009 0.00027 0.00018 2.10453 A6 2.04841 -0.00003 -0.00000 -0.00011 -0.00011 2.04830 A7 2.13016 -0.00003 0.00010 -0.00016 -0.00006 2.13010 A8 2.04846 -0.00003 -0.00000 -0.00010 -0.00010 2.04835 A9 2.10427 0.00008 -0.00009 0.00028 0.00019 2.10446 A10 2.12843 -0.00002 0.00007 -0.00022 -0.00014 2.12828 A11 2.11396 -0.00001 -0.00003 0.00001 -0.00001 2.11394 A12 2.04045 0.00002 -0.00005 0.00021 0.00016 2.04062 A13 1.94752 -0.00000 0.00002 -0.00001 0.00001 1.94754 A14 1.94206 -0.00004 0.00001 -0.00026 -0.00024 1.94181 A15 1.93458 0.00001 -0.00001 0.00007 0.00006 1.93463 A16 1.86481 0.00002 -0.00000 0.00010 0.00009 1.86491 A17 1.88267 0.00002 0.00001 0.00029 0.00030 1.88297 A18 1.88926 -0.00000 -0.00003 -0.00018 -0.00021 1.88906 A19 1.94216 -0.00005 0.00001 -0.00031 -0.00029 1.94187 A20 1.93455 0.00001 -0.00001 0.00007 0.00006 1.93460 A21 1.94746 0.00000 0.00002 0.00003 0.00006 1.94752 A22 1.88925 -0.00000 -0.00003 -0.00017 -0.00020 1.88905 A23 1.86484 0.00002 -0.00000 0.00009 0.00009 1.86493 A24 1.88265 0.00002 0.00001 0.00029 0.00030 1.88295 D1 -3.09865 -0.00043 -0.00034 -0.00073 -0.00107 -3.09972 D2 0.01616 0.00039 0.00024 -0.00031 -0.00007 0.01609 D3 0.07223 -0.00043 -0.00029 -0.00093 -0.00122 0.07101 D4 -3.09614 0.00039 0.00029 -0.00051 -0.00022 -3.09636 D5 0.52360 0.00217 -0.00000 0.00000 -0.00000 0.52360 D6 -2.59210 0.00137 -0.00056 -0.00046 -0.00102 -2.59312 D7 -2.59203 0.00137 -0.00056 -0.00041 -0.00097 -2.59300 D8 0.57545 0.00056 -0.00112 -0.00087 -0.00199 0.57347 D9 2.05689 -0.00039 -0.00003 -0.00196 -0.00199 2.05490 D10 -2.14517 -0.00039 -0.00000 -0.00202 -0.00202 -2.14720 D11 -0.04180 -0.00042 -0.00004 -0.00237 -0.00241 -0.04421 D12 -1.11026 0.00040 0.00053 -0.00156 -0.00103 -1.11130 D13 0.97086 0.00040 0.00055 -0.00162 -0.00107 0.96979 D14 3.07423 0.00037 0.00051 -0.00197 -0.00146 3.07277 D15 0.07233 -0.00043 -0.00029 -0.00104 -0.00134 0.07100 D16 -3.09858 -0.00043 -0.00034 -0.00072 -0.00106 -3.09964 D17 -3.09596 0.00039 0.00028 -0.00058 -0.00030 -3.09626 D18 0.01631 0.00040 0.00024 -0.00026 -0.00002 0.01630 D19 0.97024 0.00040 0.00056 -0.00114 -0.00058 0.96966 D20 3.07364 0.00037 0.00053 -0.00152 -0.00099 3.07265 D21 -1.11095 0.00040 0.00054 -0.00108 -0.00053 -1.11148 D22 -2.14587 -0.00039 0.00001 -0.00158 -0.00157 -2.14745 D23 -0.04247 -0.00042 -0.00002 -0.00196 -0.00198 -0.04446 D24 2.05613 -0.00039 -0.00001 -0.00152 -0.00153 2.05460 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004284 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-2.931581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020712 -0.365367 0.041828 2 6 0 -0.003148 -0.037264 1.336816 3 6 0 1.264544 0.037195 2.116424 4 6 0 2.428156 0.365405 1.547890 5 1 0 2.495339 0.655851 0.507228 6 1 0 3.347768 0.377560 2.120971 7 1 0 -0.947057 -0.377602 -0.520305 8 1 0 0.877736 -0.655735 -0.487644 9 6 0 -1.283801 0.306966 2.059708 10 1 0 -1.488644 -0.395926 2.872137 11 1 0 -1.230545 1.303736 2.508438 12 1 0 -2.132848 0.285451 1.376321 13 6 0 1.197266 -0.307003 3.585517 14 1 0 0.772668 -1.303705 3.740550 15 1 0 2.190259 -0.285588 4.034812 16 1 0 0.564808 0.396028 4.134897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336021 0.000000 3 C 2.473437 1.490093 0.000000 4 C 2.966345 2.473446 1.336018 0.000000 5 H 2.754995 2.722327 2.118278 1.082520 0.000000 6 H 4.027584 3.466355 2.110850 1.083631 1.846144 7 H 1.083632 2.110851 3.466350 4.027599 3.738173 8 H 1.082526 2.118281 2.722305 2.754982 2.307957 9 C 2.473715 1.510344 2.563213 3.747532 4.100465 10 H 3.188480 2.166229 2.887688 4.204114 4.750911 11 H 3.214617 2.162749 2.825468 3.897333 4.278645 12 H 2.581773 2.154374 3.485923 4.564930 4.723625 13 C 3.747613 2.563281 1.510374 2.473691 3.476772 14 H 3.897496 2.825545 2.162809 3.214705 4.154736 15 H 4.564940 3.485955 2.154379 2.581699 3.663773 16 H 4.204256 2.887832 2.166246 3.188355 4.117577 6 7 8 9 10 6 H 0.000000 7 H 5.098248 0.000000 8 H 3.738131 1.846157 0.000000 9 C 4.632512 2.690445 3.476785 0.000000 10 H 4.955140 3.435450 4.117691 1.093645 0.000000 11 H 4.687097 3.475708 4.154621 1.094415 1.757198 12 H 5.531739 2.333008 3.663852 1.090120 1.765429 13 C 2.690387 4.632588 4.100530 2.976700 2.780455 14 H 3.475749 4.687218 4.278847 3.106213 2.586839 15 H 2.332891 5.531755 4.723593 4.039957 3.859834 16 H 3.435274 4.955314 4.751001 2.780593 2.537404 11 12 13 14 15 11 H 0.000000 12 H 1.769956 0.000000 13 C 3.106259 4.039951 0.000000 14 H 3.511369 4.069032 1.094410 0.000000 15 H 4.069111 5.107144 1.090120 1.769949 0.000000 16 H 2.587005 3.859963 1.093652 1.757216 1.765420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7863810 3.2053996 2.0866318 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0344114337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.61D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000042 -0.000131 -0.000067 Rot= 1.000000 0.000014 -0.000001 -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) = -234.696286841 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227772 -0.002494047 0.000610166 2 6 0.000112079 0.004853488 -0.000691219 3 6 0.000567470 -0.004851513 -0.000409879 4 6 -0.000441005 0.002490586 0.000477099 5 1 0.000005829 0.000001554 0.000007889 6 1 0.000000565 -0.000002257 0.000000257 7 1 -0.000001086 0.000003999 -0.000000669 8 1 -0.000010920 -0.000000976 -0.000002492 9 6 0.000005633 -0.000022003 0.000016909 10 1 -0.000002733 0.000002925 -0.000003259 11 1 -0.000000739 0.000006130 -0.000004704 12 1 0.000001413 0.000004722 0.000001346 13 6 -0.000017340 0.000025443 0.000000561 14 1 0.000005926 -0.000008175 -0.000002691 15 1 -0.000001316 -0.000003947 -0.000000281 16 1 0.000003997 -0.000005928 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004853488 RMS 0.001130503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160346 RMS 0.000434683 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 6 out of 61 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= -2.84D-07 DEPred=-2.93D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 6.42D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00308 0.00635 0.01435 0.01463 0.02838 Eigenvalues --- 0.02893 0.02898 0.03612 0.06533 0.07110 Eigenvalues --- 0.07129 0.07157 0.14713 0.15347 0.15923 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16154 0.16265 0.22063 0.24992 0.24995 Eigenvalues --- 0.30715 0.31413 0.34071 0.34384 0.34438 Eigenvalues --- 0.34440 0.34818 0.34828 0.34870 0.35601 Eigenvalues --- 0.35669 0.35826 0.36645 0.41333 0.57324 Eigenvalues --- 0.589571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.34386429D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91362 0.08638 Iteration 1 RMS(Cart)= 0.00017817 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52471 0.00003 0.00002 0.00001 0.00004 2.52475 R2 2.04777 0.00000 -0.00000 0.00001 0.00000 2.04777 R3 2.04568 -0.00001 -0.00000 -0.00002 -0.00002 2.04566 R4 2.81587 0.00003 -0.00003 0.00011 0.00008 2.81595 R5 2.85414 -0.00000 0.00002 -0.00002 -0.00000 2.85413 R6 2.52471 0.00003 0.00002 0.00001 0.00003 2.52474 R7 2.85419 -0.00000 0.00002 -0.00003 -0.00001 2.85418 R8 2.04567 -0.00001 -0.00000 -0.00002 -0.00002 2.04565 R9 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R10 2.06669 -0.00000 0.00001 -0.00003 -0.00002 2.06667 R11 2.06815 0.00000 -0.00000 0.00002 0.00002 2.06816 R12 2.06003 -0.00000 -0.00001 0.00000 -0.00000 2.06002 R13 2.06814 0.00000 -0.00000 0.00002 0.00002 2.06816 R14 2.06003 -0.00000 -0.00001 0.00000 -0.00000 2.06002 R15 2.06670 -0.00001 0.00001 -0.00003 -0.00002 2.06668 A1 2.11394 -0.00001 0.00000 -0.00004 -0.00004 2.11390 A2 2.12827 0.00001 0.00001 0.00006 0.00007 2.12834 A3 2.04063 -0.00000 -0.00001 -0.00002 -0.00003 2.04060 A4 2.13008 -0.00000 0.00000 0.00001 0.00002 2.13010 A5 2.10453 0.00004 -0.00002 0.00005 0.00003 2.10456 A6 2.04830 -0.00002 0.00001 -0.00006 -0.00005 2.04825 A7 2.13010 -0.00000 0.00001 0.00000 0.00001 2.13011 A8 2.04835 -0.00002 0.00001 -0.00006 -0.00005 2.04830 A9 2.10446 0.00004 -0.00002 0.00006 0.00004 2.10450 A10 2.12828 0.00001 0.00001 0.00005 0.00006 2.12834 A11 2.11394 -0.00001 0.00000 -0.00004 -0.00004 2.11391 A12 2.04062 -0.00000 -0.00001 -0.00001 -0.00003 2.04059 A13 1.94754 0.00001 -0.00000 0.00008 0.00008 1.94761 A14 1.94181 -0.00000 0.00002 -0.00007 -0.00005 1.94176 A15 1.93463 -0.00000 -0.00000 -0.00001 -0.00001 1.93462 A16 1.86491 0.00000 -0.00001 0.00005 0.00004 1.86495 A17 1.88297 -0.00000 -0.00003 0.00005 0.00002 1.88299 A18 1.88906 -0.00000 0.00002 -0.00009 -0.00007 1.88898 A19 1.94187 -0.00001 0.00003 -0.00009 -0.00007 1.94180 A20 1.93460 0.00000 -0.00000 0.00000 -0.00000 1.93460 A21 1.94752 0.00001 -0.00000 0.00010 0.00009 1.94761 A22 1.88905 -0.00000 0.00002 -0.00009 -0.00008 1.88897 A23 1.86493 0.00000 -0.00001 0.00004 0.00003 1.86497 A24 1.88295 -0.00000 -0.00003 0.00005 0.00002 1.88297 D1 -3.09972 -0.00040 0.00009 -0.00002 0.00007 -3.09965 D2 0.01609 0.00041 0.00001 0.00010 0.00010 0.01619 D3 0.07101 -0.00040 0.00011 -0.00010 0.00001 0.07102 D4 -3.09636 0.00041 0.00002 0.00002 0.00004 -3.09632 D5 0.52360 0.00216 0.00000 0.00000 0.00000 0.52360 D6 -2.59312 0.00138 0.00009 -0.00012 -0.00003 -2.59315 D7 -2.59300 0.00138 0.00008 -0.00012 -0.00003 -2.59303 D8 0.57347 0.00059 0.00017 -0.00024 -0.00007 0.57340 D9 2.05490 -0.00039 0.00017 -0.00006 0.00011 2.05501 D10 -2.14720 -0.00038 0.00017 0.00000 0.00018 -2.14702 D11 -0.04421 -0.00039 0.00021 -0.00017 0.00004 -0.04417 D12 -1.11130 0.00039 0.00009 0.00005 0.00014 -1.11116 D13 0.96979 0.00039 0.00009 0.00012 0.00021 0.97000 D14 3.07277 0.00038 0.00013 -0.00005 0.00007 3.07285 D15 0.07100 -0.00040 0.00012 -0.00011 0.00001 0.07100 D16 -3.09964 -0.00040 0.00009 -0.00007 0.00003 -3.09961 D17 -3.09626 0.00041 0.00003 0.00001 0.00004 -3.09622 D18 0.01630 0.00041 0.00000 0.00006 0.00006 0.01636 D19 0.96966 0.00039 0.00005 0.00040 0.00045 0.97011 D20 3.07265 0.00038 0.00009 0.00023 0.00031 3.07296 D21 -1.11148 0.00039 0.00005 0.00035 0.00040 -1.11109 D22 -2.14745 -0.00038 0.00014 0.00029 0.00042 -2.14702 D23 -0.04446 -0.00039 0.00017 0.00011 0.00028 -0.04418 D24 2.05460 -0.00038 0.00013 0.00023 0.00036 2.05496 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.345271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4901 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5103 -DE/DX = 0.0 ! ! R6 R(3,4) 1.336 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5104 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.1197 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9411 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.9194 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0447 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.5807 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.3589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0457 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.362 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.5768 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9416 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.12 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.9187 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5856 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.2578 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.8464 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8514 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8862 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2349 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.2608 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8446 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.5844 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.2346 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8528 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.885 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.601 -DE/DX = -0.0004 ! ! D2 D(7,1,2,9) 0.9218 -DE/DX = 0.0004 ! ! D3 D(8,1,2,3) 4.0688 -DE/DX = -0.0004 ! ! D4 D(8,1,2,9) -177.4085 -DE/DX = 0.0004 ! ! D5 D(1,2,3,4) 30.0 -DE/DX = 0.0022 ! ! D6 D(1,2,3,13) -148.5748 -DE/DX = 0.0014 ! ! D7 D(9,2,3,4) -148.568 -DE/DX = 0.0014 ! ! D8 D(9,2,3,13) 32.8571 -DE/DX = 0.0006 ! ! D9 D(1,2,9,10) 117.7372 -DE/DX = -0.0004 ! ! D10 D(1,2,9,11) -123.0253 -DE/DX = -0.0004 ! ! D11 D(1,2,9,12) -2.5332 -DE/DX = -0.0004 ! ! D12 D(3,2,9,10) -63.6727 -DE/DX = 0.0004 ! ! D13 D(3,2,9,11) 55.5648 -DE/DX = 0.0004 ! ! D14 D(3,2,9,12) 176.0569 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) 4.0677 -DE/DX = -0.0004 ! ! D16 D(2,3,4,6) -177.5961 -DE/DX = -0.0004 ! ! D17 D(13,3,4,5) -177.4024 -DE/DX = 0.0004 ! ! D18 D(13,3,4,6) 0.9338 -DE/DX = 0.0004 ! ! D19 D(2,3,13,14) 55.5573 -DE/DX = 0.0004 ! ! D20 D(2,3,13,15) 176.0498 -DE/DX = 0.0004 ! ! D21 D(2,3,13,16) -63.6833 -DE/DX = 0.0004 ! ! D22 D(4,3,13,14) -123.0396 -DE/DX = -0.0004 ! ! D23 D(4,3,13,15) -2.5471 -DE/DX = -0.0004 ! ! D24 D(4,3,13,16) 117.7198 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01818868 RMS(Int)= 0.01028710 Iteration 2 RMS(Cart)= 0.00035129 RMS(Int)= 0.01028642 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.01028642 Iteration 1 RMS(Cart)= 0.01106335 RMS(Int)= 0.00625341 Iteration 2 RMS(Cart)= 0.00672949 RMS(Int)= 0.00695888 Iteration 3 RMS(Cart)= 0.00409262 RMS(Int)= 0.00795003 Iteration 4 RMS(Cart)= 0.00248864 RMS(Int)= 0.00869218 Iteration 5 RMS(Cart)= 0.00151314 RMS(Int)= 0.00918190 Iteration 6 RMS(Cart)= 0.00091997 RMS(Int)= 0.00949151 Iteration 7 RMS(Cart)= 0.00055931 RMS(Int)= 0.00968368 Iteration 8 RMS(Cart)= 0.00034003 RMS(Int)= 0.00980186 Iteration 9 RMS(Cart)= 0.00020672 RMS(Int)= 0.00987420 Iteration 10 RMS(Cart)= 0.00012567 RMS(Int)= 0.00991835 Iteration 11 RMS(Cart)= 0.00007640 RMS(Int)= 0.00994525 Iteration 12 RMS(Cart)= 0.00004644 RMS(Int)= 0.00996163 Iteration 13 RMS(Cart)= 0.00002823 RMS(Int)= 0.00997159 Iteration 14 RMS(Cart)= 0.00001716 RMS(Int)= 0.00997765 Iteration 15 RMS(Cart)= 0.00001043 RMS(Int)= 0.00998134 Iteration 16 RMS(Cart)= 0.00000634 RMS(Int)= 0.00998358 Iteration 17 RMS(Cart)= 0.00000386 RMS(Int)= 0.00998494 Iteration 18 RMS(Cart)= 0.00000234 RMS(Int)= 0.00998577 Iteration 19 RMS(Cart)= 0.00000143 RMS(Int)= 0.00998627 Iteration 20 RMS(Cart)= 0.00000087 RMS(Int)= 0.00998658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028433 -0.405854 0.050986 2 6 0 -0.000971 -0.028794 1.332514 3 6 0 1.267407 0.028717 2.112539 4 6 0 2.423469 0.405856 1.558896 5 1 0 2.485571 0.732700 0.528713 6 1 0 3.341135 0.422575 2.134982 7 1 0 -0.956582 -0.422610 -0.508054 8 1 0 0.862945 -0.732647 -0.469233 9 6 0 -1.275896 0.342009 2.052425 10 1 0 -1.483371 -0.340931 2.881067 11 1 0 -1.212657 1.348077 2.478632 12 1 0 -2.127762 0.312441 1.372855 13 6 0 1.200205 -0.342019 3.575180 14 1 0 0.791418 -1.348115 3.711135 15 1 0 2.191032 -0.312323 4.028772 16 1 0 0.554276 0.340919 4.134179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336130 0.000000 3 C 2.473470 1.490144 0.000000 4 C 2.990734 2.473476 1.336127 0.000000 5 H 2.800846 2.721922 2.118495 1.082572 0.000000 6 H 4.047631 3.466606 2.110918 1.083634 1.846149 7 H 1.083636 2.110917 3.466602 4.047640 3.775982 8 H 1.082578 2.118502 2.721913 2.800845 2.403342 9 C 2.474111 1.510364 2.563232 3.732687 4.077128 10 H 3.182832 2.166323 2.879940 4.191566 4.736956 11 H 3.220579 2.162763 2.832923 3.867184 4.225845 12 H 2.582726 2.154370 3.486374 4.555990 4.708719 13 C 3.732770 2.563296 1.510391 2.474084 3.476802 14 H 3.867390 2.833078 2.162808 3.220580 4.162662 15 H 4.556046 3.486413 2.154377 2.582652 3.664593 16 H 4.191621 2.879985 2.166346 3.182794 4.108865 6 7 8 9 10 6 H 0.000000 7 H 5.115695 0.000000 8 H 3.775962 1.846160 0.000000 9 C 4.618471 2.691218 3.476821 0.000000 10 H 4.941198 3.430789 4.108911 1.093663 0.000000 11 H 4.659578 3.481551 4.162625 1.094452 1.757267 12 H 5.522843 2.334477 3.664673 1.090122 1.765456 13 C 2.691162 4.618552 4.077206 2.986261 2.771890 14 H 3.481473 4.659787 4.226037 3.143505 2.622613 15 H 2.334363 5.522900 4.708772 4.043969 3.849582 16 H 3.430748 4.941254 4.737005 2.771864 2.487412 11 12 13 14 15 11 H 0.000000 12 H 1.769944 0.000000 13 C 3.143366 4.043998 0.000000 14 H 3.578384 4.092263 1.094449 0.000000 15 H 4.092061 5.108445 1.090122 1.769937 0.000000 16 H 2.622452 3.849552 1.093668 1.757281 1.765447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7842968 3.1721921 2.1023636 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9511336345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 8.99D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000710 0.000175 -0.001158 Rot= 1.000000 -0.000016 -0.000001 0.000032 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.696702887 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365102 -0.001437031 0.000687467 2 6 0.000031195 0.000597676 -0.000006042 3 6 -0.000006853 -0.000599339 -0.000027655 4 6 -0.000777327 0.001435434 -0.000018301 5 1 -0.000223518 -0.000276668 -0.000220222 6 1 0.000078180 -0.000132110 0.000038517 7 1 -0.000070338 0.000133228 -0.000051749 8 1 0.000293254 0.000278290 0.000104238 9 6 0.000098856 0.000904222 -0.000130302 10 1 0.000102884 -0.000040648 -0.000167523 11 1 -0.000031775 0.000051681 0.000105174 12 1 0.000009074 0.000046314 -0.000045367 13 6 0.000072157 -0.000903875 -0.000149099 14 1 -0.000079011 -0.000053183 0.000075988 15 1 0.000034657 -0.000044300 -0.000028451 16 1 0.000103464 0.000040307 -0.000166674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437031 RMS 0.000414856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530346 RMS 0.000457401 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00308 0.00635 0.01434 0.01462 0.02838 Eigenvalues --- 0.02893 0.02898 0.03612 0.06532 0.07110 Eigenvalues --- 0.07130 0.07157 0.14711 0.15347 0.15924 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16154 0.16265 0.22050 0.24997 0.24999 Eigenvalues --- 0.30711 0.31413 0.34071 0.34384 0.34438 Eigenvalues --- 0.34441 0.34818 0.34828 0.34870 0.35601 Eigenvalues --- 0.35669 0.35826 0.36635 0.41331 0.57324 Eigenvalues --- 0.589561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.49672603D-04 EMin= 3.07783071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02254329 RMS(Int)= 0.00014256 Iteration 2 RMS(Cart)= 0.00033712 RMS(Int)= 0.00003579 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003579 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00001029 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00001126 Iteration 5 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001190 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001230 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52492 -0.00043 0.00000 -0.00093 -0.00093 2.52399 R2 2.04777 0.00008 0.00000 0.00030 0.00030 2.04808 R3 2.04578 0.00011 0.00000 0.00014 0.00014 2.04591 R4 2.81596 -0.00096 0.00000 -0.00233 -0.00233 2.81363 R5 2.85417 -0.00003 0.00000 -0.00055 -0.00055 2.85363 R6 2.52491 -0.00043 0.00000 -0.00092 -0.00092 2.52400 R7 2.85422 -0.00003 0.00000 -0.00053 -0.00053 2.85370 R8 2.04576 0.00011 0.00000 0.00015 0.00015 2.04591 R9 2.04777 0.00008 0.00000 0.00030 0.00030 2.04808 R10 2.06672 -0.00012 0.00000 0.00013 0.00013 2.06686 R11 2.06821 0.00009 0.00000 -0.00000 -0.00000 2.06821 R12 2.06003 0.00002 0.00000 0.00014 0.00014 2.06018 R13 2.06821 0.00009 0.00000 -0.00001 -0.00001 2.06819 R14 2.06003 0.00002 0.00000 0.00013 0.00013 2.06016 R15 2.06673 -0.00012 0.00000 0.00015 0.00015 2.06688 A1 2.11388 0.00015 0.00000 0.00125 0.00125 2.11513 A2 2.12841 -0.00036 0.00000 -0.00356 -0.00356 2.12485 A3 2.04055 0.00022 0.00000 0.00240 0.00240 2.04295 A4 2.12993 -0.00153 0.00000 -0.00484 -0.00493 2.12499 A5 2.10494 0.00085 0.00000 0.00500 0.00490 2.10984 A6 2.04825 0.00068 0.00000 0.00013 0.00004 2.04828 A7 2.12994 -0.00153 0.00000 -0.00483 -0.00492 2.12502 A8 2.04830 0.00068 0.00000 0.00012 0.00003 2.04832 A9 2.10487 0.00085 0.00000 0.00500 0.00490 2.10977 A10 2.12841 -0.00036 0.00000 -0.00353 -0.00353 2.12488 A11 2.11389 0.00015 0.00000 0.00124 0.00124 2.11512 A12 2.04054 0.00022 0.00000 0.00238 0.00238 2.04292 A13 1.94762 -0.00023 0.00000 -0.00118 -0.00118 1.94644 A14 1.94177 0.00015 0.00000 -0.00076 -0.00076 1.94101 A15 1.93460 -0.00002 0.00000 0.00065 0.00065 1.93526 A16 1.86495 0.00005 0.00000 0.00013 0.00013 1.86508 A17 1.88299 0.00008 0.00000 -0.00003 -0.00003 1.88296 A18 1.88899 -0.00002 0.00000 0.00125 0.00125 1.89024 A19 1.94181 0.00015 0.00000 -0.00068 -0.00068 1.94113 A20 1.93458 -0.00002 0.00000 0.00064 0.00064 1.93522 A21 1.94762 -0.00023 0.00000 -0.00125 -0.00125 1.94637 A22 1.88898 -0.00002 0.00000 0.00128 0.00128 1.89026 A23 1.86497 0.00005 0.00000 0.00014 0.00014 1.86511 A24 1.88297 0.00008 0.00000 -0.00007 -0.00007 1.88290 D1 -3.11922 0.00013 0.00000 0.01339 0.01340 -3.10582 D2 0.03577 0.00009 0.00000 -0.01286 -0.01287 0.02290 D3 0.05145 -0.00022 0.00000 0.00952 0.00953 0.06098 D4 -3.07674 -0.00027 0.00000 -0.01673 -0.01674 -3.09348 D5 0.62832 0.00094 0.00000 0.00000 0.00001 0.62832 D6 -2.52638 0.00098 0.00000 0.02537 0.02532 -2.50106 D7 -2.52626 0.00098 0.00000 0.02548 0.02543 -2.50084 D8 0.60223 0.00102 0.00000 0.05085 0.05074 0.65297 D9 2.03632 -0.00007 0.00000 0.00011 0.00016 2.03648 D10 -2.16570 -0.00007 0.00000 -0.00102 -0.00097 -2.16667 D11 -0.06285 -0.00001 0.00000 0.00050 0.00054 -0.06231 D12 -1.09248 -0.00010 0.00000 -0.02491 -0.02495 -1.11744 D13 0.98868 -0.00009 0.00000 -0.02604 -0.02608 0.96260 D14 3.09153 -0.00003 0.00000 -0.02452 -0.02457 3.06696 D15 0.05143 -0.00023 0.00000 0.00951 0.00952 0.06095 D16 -3.11918 0.00013 0.00000 0.01347 0.01348 -3.10570 D17 -3.07664 -0.00027 0.00000 -0.01663 -0.01664 -3.09327 D18 0.03593 0.00009 0.00000 -0.01267 -0.01267 0.02326 D19 0.98880 -0.00009 0.00000 -0.02678 -0.02682 0.96197 D20 3.09164 -0.00003 0.00000 -0.02518 -0.02523 3.06641 D21 -1.09241 -0.00009 0.00000 -0.02567 -0.02572 -1.11813 D22 -2.16570 -0.00007 0.00000 -0.00187 -0.00182 -2.16752 D23 -0.06286 -0.00000 0.00000 -0.00028 -0.00023 -0.06309 D24 2.03627 -0.00007 0.00000 -0.00076 -0.00071 2.03556 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.049732 0.001800 NO RMS Displacement 0.022547 0.001200 NO Predicted change in Energy=-7.524994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021238 -0.423826 0.061291 2 6 0 -0.004270 -0.037804 1.339816 3 6 0 1.262371 0.037674 2.118773 4 6 0 2.411003 0.423928 1.557177 5 1 0 2.459253 0.751630 0.526443 6 1 0 3.334234 0.444024 2.124496 7 1 0 -0.944074 -0.444039 -0.506667 8 1 0 0.876923 -0.751347 -0.446812 9 6 0 -1.278657 0.356605 2.047419 10 1 0 -1.501294 -0.318183 2.878892 11 1 0 -1.202561 1.364180 2.467921 12 1 0 -2.126347 0.334698 1.362238 13 6 0 1.205902 -0.356720 3.575380 14 1 0 0.795737 -1.364033 3.697390 15 1 0 2.199940 -0.335326 4.022538 16 1 0 0.564863 0.318539 4.149292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335637 0.000000 3 C 2.468576 1.488910 0.000000 4 C 2.978616 2.468600 1.335641 0.000000 5 H 2.784044 2.711775 2.116075 1.082649 0.000000 6 H 4.033506 3.463162 2.111343 1.083795 1.847697 7 H 1.083795 2.111340 3.463147 4.033530 3.752277 8 H 1.082650 2.116054 2.711707 2.783998 2.389548 9 C 2.476869 1.510074 2.561959 3.722695 4.054798 10 H 3.184432 2.165283 2.888297 4.195679 4.729106 11 H 3.222478 2.161963 2.820889 3.843355 4.189683 12 H 2.588302 2.154639 3.484821 4.542412 4.679756 13 C 3.722794 2.562025 1.510112 2.476857 3.477836 14 H 3.843521 2.820825 2.162073 3.222794 4.159112 15 H 4.542349 3.484832 2.154642 2.588246 3.670339 16 H 4.195995 2.888607 2.165274 3.184086 4.111121 6 7 8 9 10 6 H 0.000000 7 H 5.100549 0.000000 8 H 3.752189 1.847715 0.000000 9 C 4.614363 2.697468 3.477826 0.000000 10 H 4.953019 3.433416 4.111430 1.093734 0.000000 11 H 4.641890 3.490651 4.158772 1.094449 1.757408 12 H 5.514611 2.344569 3.670393 1.090198 1.765555 13 C 2.697416 4.614448 4.054872 3.002754 2.795620 14 H 3.490993 4.641921 4.190034 3.160080 2.653317 15 H 2.344476 5.514557 4.679587 4.059618 3.873932 16 H 3.432923 4.953421 4.729294 2.796048 2.507655 11 12 13 14 15 11 H 0.000000 12 H 1.770805 0.000000 13 C 3.160484 4.059549 0.000000 14 H 3.598324 4.108187 1.094441 0.000000 15 H 4.108791 5.122781 1.090192 1.770803 0.000000 16 H 2.654084 3.874345 1.093746 1.757432 1.765526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7764035 3.1677730 2.1129154 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0186286616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.27D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002175 -0.004856 0.003555 Rot= 1.000000 0.000462 0.000002 -0.000769 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696776507 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126452 -0.001736837 0.000483645 2 6 -0.000026235 0.003370323 -0.000596955 3 6 0.000552112 -0.003367681 -0.000242512 4 6 -0.000375812 0.001724720 0.000329238 5 1 0.000033205 -0.000012975 0.000013236 6 1 0.000013319 0.000004835 0.000001636 7 1 -0.000008710 -0.000001143 -0.000011924 8 1 -0.000029328 0.000013876 -0.000025395 9 6 0.000015849 -0.000053748 0.000068939 10 1 -0.000013129 0.000004958 0.000003101 11 1 0.000002301 0.000003596 -0.000030366 12 1 0.000004448 0.000016939 0.000005094 13 6 -0.000068174 0.000063155 0.000006809 14 1 0.000028231 -0.000005729 -0.000018095 15 1 -0.000004834 -0.000014718 -0.000000140 16 1 0.000003210 -0.000009571 0.000013688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370323 RMS 0.000789714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489113 RMS 0.000301379 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.36D-05 DEPred=-7.52D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 9.6547D-01 2.9039D-01 Trust test= 9.78D-01 RLast= 9.68D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00636 0.01434 0.01494 0.02831 Eigenvalues --- 0.02893 0.02897 0.03600 0.06543 0.07117 Eigenvalues --- 0.07132 0.07167 0.14713 0.15351 0.15945 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16157 0.16283 0.21942 0.24997 0.24999 Eigenvalues --- 0.30750 0.31413 0.34072 0.34380 0.34438 Eigenvalues --- 0.34440 0.34771 0.34827 0.34872 0.35601 Eigenvalues --- 0.35666 0.35826 0.36625 0.41268 0.57324 Eigenvalues --- 0.591261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.14596867D-07 EMin= 3.10826559D-03 Quartic linear search produced a step of -0.01711. Iteration 1 RMS(Cart)= 0.00074437 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52399 0.00007 0.00002 0.00006 0.00007 2.52406 R2 2.04808 0.00001 -0.00001 0.00005 0.00004 2.04812 R3 2.04591 -0.00002 -0.00000 -0.00004 -0.00004 2.04587 R4 2.81363 0.00013 0.00004 0.00044 0.00048 2.81411 R5 2.85363 0.00001 0.00001 -0.00004 -0.00003 2.85360 R6 2.52400 0.00007 0.00002 0.00005 0.00006 2.52406 R7 2.85370 -0.00000 0.00001 -0.00007 -0.00006 2.85363 R8 2.04591 -0.00002 -0.00000 -0.00004 -0.00004 2.04587 R9 2.04808 0.00001 -0.00001 0.00004 0.00004 2.04811 R10 2.06686 0.00000 -0.00000 -0.00003 -0.00003 2.06683 R11 2.06821 -0.00001 0.00000 0.00000 0.00000 2.06821 R12 2.06018 -0.00001 -0.00000 -0.00001 -0.00001 2.06017 R13 2.06819 -0.00001 0.00000 0.00001 0.00001 2.06821 R14 2.06016 -0.00001 -0.00000 -0.00000 -0.00000 2.06016 R15 2.06688 -0.00000 -0.00000 -0.00004 -0.00004 2.06684 A1 2.11513 -0.00001 -0.00002 -0.00006 -0.00008 2.11505 A2 2.12485 0.00004 0.00006 0.00021 0.00027 2.12513 A3 2.04295 -0.00003 -0.00004 -0.00014 -0.00018 2.04277 A4 2.12499 -0.00003 0.00008 -0.00021 -0.00012 2.12487 A5 2.10984 0.00007 -0.00008 0.00034 0.00026 2.11010 A6 2.04828 -0.00004 -0.00000 -0.00014 -0.00014 2.04814 A7 2.12502 -0.00003 0.00008 -0.00021 -0.00013 2.12490 A8 2.04832 -0.00004 -0.00000 -0.00015 -0.00015 2.04818 A9 2.10977 0.00008 -0.00008 0.00036 0.00028 2.11005 A10 2.12488 0.00004 0.00006 0.00020 0.00026 2.12514 A11 2.11512 -0.00001 -0.00002 -0.00006 -0.00008 2.11505 A12 2.04292 -0.00003 -0.00004 -0.00013 -0.00017 2.04275 A13 1.94644 0.00003 0.00002 0.00032 0.00034 1.94678 A14 1.94101 -0.00003 0.00001 -0.00030 -0.00029 1.94072 A15 1.93526 0.00000 -0.00001 -0.00001 -0.00002 1.93523 A16 1.86508 0.00001 -0.00000 0.00014 0.00014 1.86522 A17 1.88296 -0.00001 0.00000 0.00012 0.00012 1.88308 A18 1.89024 -0.00001 -0.00002 -0.00027 -0.00029 1.88995 A19 1.94113 -0.00003 0.00001 -0.00035 -0.00034 1.94078 A20 1.93522 0.00000 -0.00001 0.00001 -0.00000 1.93522 A21 1.94637 0.00004 0.00002 0.00037 0.00039 1.94676 A22 1.89026 -0.00001 -0.00002 -0.00027 -0.00029 1.88997 A23 1.86511 0.00001 -0.00000 0.00013 0.00012 1.86523 A24 1.88290 -0.00001 0.00000 0.00012 0.00012 1.88303 D1 -3.10582 -0.00028 -0.00023 0.00001 -0.00022 -3.10604 D2 0.02290 0.00028 0.00022 -0.00010 0.00012 0.02303 D3 0.06098 -0.00030 -0.00016 -0.00065 -0.00081 0.06017 D4 -3.09348 0.00027 0.00029 -0.00075 -0.00046 -3.09394 D5 0.62832 0.00149 -0.00000 0.00000 -0.00000 0.62832 D6 -2.50106 0.00094 -0.00043 0.00005 -0.00039 -2.50145 D7 -2.50084 0.00094 -0.00044 0.00010 -0.00034 -2.50118 D8 0.65297 0.00040 -0.00087 0.00014 -0.00072 0.65224 D9 2.03648 -0.00027 -0.00000 0.00075 0.00074 2.03722 D10 -2.16667 -0.00025 0.00002 0.00093 0.00095 -2.16572 D11 -0.06231 -0.00028 -0.00001 0.00039 0.00038 -0.06193 D12 -1.11744 0.00027 0.00043 0.00065 0.00107 -1.11636 D13 0.96260 0.00029 0.00045 0.00084 0.00128 0.96388 D14 3.06696 0.00026 0.00042 0.00029 0.00071 3.06767 D15 0.06095 -0.00029 -0.00016 -0.00064 -0.00080 0.06015 D16 -3.10570 -0.00028 -0.00023 -0.00016 -0.00039 -3.10609 D17 -3.09327 0.00027 0.00028 -0.00069 -0.00041 -3.09368 D18 0.02326 0.00028 0.00022 -0.00022 0.00000 0.02326 D19 0.96197 0.00029 0.00046 0.00143 0.00189 0.96386 D20 3.06641 0.00026 0.00043 0.00086 0.00129 3.06770 D21 -1.11813 0.00028 0.00044 0.00126 0.00170 -1.11643 D22 -2.16752 -0.00025 0.00003 0.00148 0.00151 -2.16601 D23 -0.06309 -0.00028 0.00000 0.00091 0.00091 -0.06218 D24 2.03556 -0.00026 0.00001 0.00131 0.00133 2.03688 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002475 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.830639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021261 -0.423621 0.061142 2 6 0 -0.004365 -0.037685 1.339733 3 6 0 1.262514 0.037501 2.118815 4 6 0 2.411161 0.423619 1.557079 5 1 0 2.459729 0.750719 0.526191 6 1 0 3.334378 0.443854 2.124455 7 1 0 -0.944137 -0.443820 -0.506794 8 1 0 0.876861 -0.750579 -0.447345 9 6 0 -1.278607 0.356504 2.047686 10 1 0 -1.500876 -0.317753 2.879665 11 1 0 -1.202569 1.364437 2.467346 12 1 0 -2.126507 0.334208 1.362783 13 6 0 1.205663 -0.356555 3.575463 14 1 0 0.796785 -1.364440 3.697122 15 1 0 2.199465 -0.334230 4.023094 16 1 0 0.563553 0.317844 4.149151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335675 0.000000 3 C 2.468751 1.489163 0.000000 4 C 2.978644 2.468766 1.335674 0.000000 5 H 2.784001 2.712046 2.116237 1.082628 0.000000 6 H 4.033620 3.463362 2.111344 1.083815 1.847600 7 H 1.083817 2.111345 3.463351 4.033614 3.752371 8 H 1.082629 2.116230 2.712007 2.783978 2.388962 9 C 2.477069 1.510058 2.562054 3.722847 4.055307 10 H 3.185050 2.165496 2.888152 4.195581 4.729363 11 H 3.222182 2.161747 2.821146 3.843536 4.190127 12 H 2.588558 2.154604 3.484979 4.542706 4.680484 13 C 3.722942 2.562096 1.510078 2.477049 3.478046 14 H 3.843786 2.821242 2.161804 3.222289 4.158616 15 H 4.542761 3.485001 2.154609 2.588509 3.670584 16 H 4.195665 2.888211 2.165503 3.184915 4.112020 6 7 8 9 10 6 H 0.000000 7 H 5.100699 0.000000 8 H 3.752361 1.847612 0.000000 9 C 4.614451 2.697731 3.478054 0.000000 10 H 4.952784 3.434233 4.112174 1.093717 0.000000 11 H 4.642083 3.490285 4.158455 1.094452 1.757486 12 H 5.514837 2.344918 3.670633 1.090194 1.765616 13 C 2.697686 4.614551 4.055411 3.002358 2.794815 14 H 3.490356 4.642334 4.190447 3.160624 2.653872 15 H 2.344839 5.514901 4.680540 4.059106 3.873013 16 H 3.434056 4.952887 4.729426 2.794854 2.505484 11 12 13 14 15 11 H 0.000000 12 H 1.770620 0.000000 13 C 3.160588 4.059121 0.000000 14 H 3.599519 4.108550 1.094448 0.000000 15 H 4.108486 5.122314 1.090190 1.770622 0.000000 16 H 2.653868 3.873053 1.093726 1.757500 1.765587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7756853 3.1680301 2.1127053 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0127997818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.26D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000017 0.000047 0.000018 Rot= 1.000000 -0.000003 -0.000002 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) = -234.696776700 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194714 -0.001678493 0.000509541 2 6 0.000112520 0.003268331 -0.000556781 3 6 0.000444651 -0.003261774 -0.000347134 4 6 -0.000367076 0.001677449 0.000400620 5 1 0.000007254 0.000000154 0.000005777 6 1 0.000004728 0.000000443 0.000000445 7 1 -0.000004207 -0.000000706 -0.000003223 8 1 -0.000010374 -0.000002571 -0.000003337 9 6 0.000006934 -0.000003145 0.000007866 10 1 -0.000001835 -0.000001035 -0.000005741 11 1 0.000000883 -0.000000494 -0.000003357 12 1 -0.000003176 -0.000001433 0.000001522 13 6 -0.000007251 0.000003191 -0.000006240 14 1 0.000004066 -0.000001228 -0.000001595 15 1 0.000000978 0.000002121 0.000003811 16 1 0.000006620 -0.000000809 -0.000002173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268331 RMS 0.000766304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481359 RMS 0.000298486 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 7 out of 61 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= -1.92D-07 DEPred=-1.83D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.69D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00318 0.00628 0.01430 0.01519 0.02859 Eigenvalues --- 0.02895 0.02926 0.03613 0.06613 0.07093 Eigenvalues --- 0.07116 0.07135 0.14554 0.15225 0.15653 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16139 0.16308 0.20823 0.24997 0.25000 Eigenvalues --- 0.30866 0.31411 0.34064 0.34380 0.34437 Eigenvalues --- 0.34438 0.34763 0.34827 0.34903 0.35601 Eigenvalues --- 0.35636 0.35826 0.36617 0.41250 0.57325 Eigenvalues --- 0.582011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.16679926D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08648 -0.08648 Iteration 1 RMS(Cart)= 0.00008735 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52406 0.00001 0.00001 0.00000 0.00001 2.52407 R2 2.04812 0.00000 0.00000 0.00001 0.00002 2.04813 R3 2.04587 -0.00001 -0.00000 -0.00001 -0.00002 2.04586 R4 2.81411 0.00003 0.00004 0.00006 0.00010 2.81421 R5 2.85360 -0.00000 -0.00000 -0.00002 -0.00002 2.85357 R6 2.52406 0.00001 0.00001 0.00000 0.00001 2.52407 R7 2.85363 -0.00001 -0.00001 -0.00002 -0.00003 2.85361 R8 2.04587 -0.00001 -0.00000 -0.00001 -0.00002 2.04586 R9 2.04811 0.00000 0.00000 0.00001 0.00002 2.04813 R10 2.06683 -0.00000 -0.00000 -0.00001 -0.00001 2.06681 R11 2.06821 -0.00000 0.00000 -0.00000 -0.00000 2.06821 R12 2.06017 0.00000 -0.00000 0.00001 0.00001 2.06017 R13 2.06821 -0.00000 0.00000 0.00000 0.00000 2.06821 R14 2.06016 0.00000 -0.00000 0.00001 0.00001 2.06017 R15 2.06684 -0.00001 -0.00000 -0.00001 -0.00002 2.06682 A1 2.11505 -0.00000 -0.00001 -0.00002 -0.00002 2.11502 A2 2.12513 0.00001 0.00002 0.00005 0.00008 2.12520 A3 2.04277 -0.00001 -0.00002 -0.00004 -0.00005 2.04271 A4 2.12487 -0.00001 -0.00001 -0.00001 -0.00002 2.12485 A5 2.11010 0.00001 0.00002 -0.00001 0.00002 2.11012 A6 2.04814 0.00000 -0.00001 0.00002 0.00001 2.04815 A7 2.12490 -0.00001 -0.00001 -0.00002 -0.00003 2.12487 A8 2.04818 0.00000 -0.00001 0.00002 0.00001 2.04818 A9 2.11005 0.00001 0.00002 -0.00000 0.00002 2.11007 A10 2.12514 0.00001 0.00002 0.00006 0.00008 2.12522 A11 2.11505 -0.00000 -0.00001 -0.00002 -0.00003 2.11502 A12 2.04275 -0.00001 -0.00001 -0.00004 -0.00005 2.04269 A13 1.94678 0.00000 0.00003 -0.00002 0.00001 1.94679 A14 1.94072 -0.00000 -0.00002 0.00001 -0.00001 1.94071 A15 1.93523 0.00000 -0.00000 0.00000 0.00000 1.93523 A16 1.86522 0.00000 0.00001 0.00003 0.00004 1.86526 A17 1.88308 -0.00000 0.00001 -0.00004 -0.00003 1.88305 A18 1.88995 -0.00000 -0.00002 0.00001 -0.00001 1.88994 A19 1.94078 -0.00000 -0.00003 0.00002 -0.00001 1.94077 A20 1.93522 0.00000 -0.00000 0.00002 0.00002 1.93523 A21 1.94676 -0.00000 0.00003 -0.00003 0.00001 1.94676 A22 1.88997 -0.00000 -0.00003 0.00001 -0.00002 1.88995 A23 1.86523 0.00000 0.00001 0.00002 0.00003 1.86527 A24 1.88303 -0.00000 0.00001 -0.00004 -0.00003 1.88300 D1 -3.10604 -0.00028 -0.00002 -0.00003 -0.00005 -3.10610 D2 0.02303 0.00028 0.00001 0.00005 0.00006 0.02309 D3 0.06017 -0.00027 -0.00007 0.00008 0.00001 0.06019 D4 -3.09394 0.00028 -0.00004 0.00017 0.00013 -3.09381 D5 0.62832 0.00148 -0.00000 0.00000 0.00000 0.62832 D6 -2.50145 0.00095 -0.00003 0.00006 0.00002 -2.50143 D7 -2.50118 0.00095 -0.00003 -0.00008 -0.00011 -2.50129 D8 0.65224 0.00041 -0.00006 -0.00002 -0.00009 0.65215 D9 2.03722 -0.00027 0.00006 -0.00017 -0.00011 2.03711 D10 -2.16572 -0.00026 0.00008 -0.00014 -0.00005 -2.16577 D11 -0.06193 -0.00027 0.00003 -0.00011 -0.00008 -0.06201 D12 -1.11636 0.00026 0.00009 -0.00009 0.00000 -1.11636 D13 0.96388 0.00027 0.00011 -0.00006 0.00006 0.96394 D14 3.06767 0.00027 0.00006 -0.00003 0.00003 3.06770 D15 0.06015 -0.00028 -0.00007 0.00008 0.00001 0.06016 D16 -3.10609 -0.00028 -0.00003 0.00005 0.00002 -3.10608 D17 -3.09368 0.00028 -0.00004 0.00002 -0.00002 -3.09370 D18 0.02326 0.00028 0.00000 -0.00001 -0.00001 0.02325 D19 0.96386 0.00027 0.00016 0.00005 0.00021 0.96408 D20 3.06770 0.00027 0.00011 0.00008 0.00019 3.06789 D21 -1.11643 0.00026 0.00015 0.00003 0.00018 -1.11625 D22 -2.16601 -0.00026 0.00013 0.00011 0.00024 -2.16578 D23 -0.06218 -0.00026 0.00008 0.00014 0.00022 -0.06196 D24 2.03688 -0.00027 0.00011 0.00008 0.00020 2.03708 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.600213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3357 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4892 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5101 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3357 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0937 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.1832 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7608 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0419 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7463 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.35 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.7476 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3519 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.897 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7616 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.1833 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.0408 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5424 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.1953 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.8806 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8691 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8924 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2863 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.1987 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8798 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.541 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.287 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.87 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8895 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.9632 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) 1.3193 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 3.4477 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) -177.2699 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) 36.0 -DE/DX = 0.0015 ! ! D6 D(1,2,3,13) -143.3225 -DE/DX = 0.0009 ! ! D7 D(9,2,3,4) -143.3068 -DE/DX = 0.0009 ! ! D8 D(9,2,3,13) 37.3707 -DE/DX = 0.0004 ! ! D9 D(1,2,9,10) 116.7241 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -124.0867 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) -3.5484 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -63.9629 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 55.2264 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) 175.7646 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 3.4464 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -177.966 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) -177.2548 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) 1.3327 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 55.2252 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) 175.7661 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -63.9666 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -124.1034 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) -3.5625 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 116.7048 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01827563 RMS(Int)= 0.01029613 Iteration 2 RMS(Cart)= 0.00034900 RMS(Int)= 0.01029545 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.01029545 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01029545 Iteration 1 RMS(Cart)= 0.01113647 RMS(Int)= 0.00626929 Iteration 2 RMS(Cart)= 0.00678548 RMS(Int)= 0.00697581 Iteration 3 RMS(Cart)= 0.00413322 RMS(Int)= 0.00797053 Iteration 4 RMS(Cart)= 0.00251715 RMS(Int)= 0.00871674 Iteration 5 RMS(Cart)= 0.00153275 RMS(Int)= 0.00920996 Iteration 6 RMS(Cart)= 0.00093325 RMS(Int)= 0.00952228 Iteration 7 RMS(Cart)= 0.00056820 RMS(Int)= 0.00971642 Iteration 8 RMS(Cart)= 0.00034593 RMS(Int)= 0.00983599 Iteration 9 RMS(Cart)= 0.00021060 RMS(Int)= 0.00990929 Iteration 10 RMS(Cart)= 0.00012821 RMS(Int)= 0.00995408 Iteration 11 RMS(Cart)= 0.00007806 RMS(Int)= 0.00998142 Iteration 12 RMS(Cart)= 0.00004752 RMS(Int)= 0.00999809 Iteration 13 RMS(Cart)= 0.00002893 RMS(Int)= 0.01000824 Iteration 14 RMS(Cart)= 0.00001761 RMS(Int)= 0.01001443 Iteration 15 RMS(Cart)= 0.00001072 RMS(Int)= 0.01001820 Iteration 16 RMS(Cart)= 0.00000653 RMS(Int)= 0.01002049 Iteration 17 RMS(Cart)= 0.00000397 RMS(Int)= 0.01002189 Iteration 18 RMS(Cart)= 0.00000242 RMS(Int)= 0.01002274 Iteration 19 RMS(Cart)= 0.00000147 RMS(Int)= 0.01002326 Iteration 20 RMS(Cart)= 0.00000090 RMS(Int)= 0.01002357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030802 -0.463986 0.071805 2 6 0 -0.001677 -0.029500 1.334604 3 6 0 1.265877 0.029406 2.114105 4 6 0 2.405965 0.463984 1.570390 5 1 0 2.449534 0.826711 0.551211 6 1 0 3.326436 0.489174 2.142034 7 1 0 -0.956254 -0.489201 -0.491741 8 1 0 0.859117 -0.826651 -0.426908 9 6 0 -1.269606 0.390833 2.038864 10 1 0 -1.493717 -0.262811 2.886678 11 1 0 -1.183612 1.407292 2.435473 12 1 0 -2.120631 0.360117 1.358164 13 6 0 1.209479 -0.390855 3.563436 14 1 0 0.816856 -1.407348 3.665756 15 1 0 2.200907 -0.359951 4.015815 16 1 0 0.553914 0.262785 4.145900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335772 0.000000 3 C 2.468967 1.489222 0.000000 4 C 3.007444 2.468980 1.335771 0.000000 5 H 2.836864 2.712054 2.116454 1.082680 0.000000 6 H 4.057759 3.463712 2.111415 1.083825 1.847594 7 H 1.083827 2.111416 3.463705 4.057766 3.797205 8 H 1.082680 2.116445 2.712016 2.836843 2.493943 9 C 2.476827 1.510069 2.562218 3.706028 4.029281 10 H 3.178694 2.165537 2.880558 4.179517 4.710699 11 H 3.227628 2.161772 2.828753 3.810941 4.133675 12 H 2.588678 2.154606 3.485578 4.532759 4.664257 13 C 3.706093 2.562258 1.510086 2.476804 3.477600 14 H 3.811160 2.828910 2.161829 3.227648 4.166179 15 H 4.532832 3.485609 2.154619 2.588633 3.670621 16 H 4.179514 2.880538 2.165537 3.178652 4.102825 6 7 8 9 10 6 H 0.000000 7 H 5.122053 0.000000 8 H 3.797173 1.847606 0.000000 9 C 4.598252 2.697519 3.477609 0.000000 10 H 4.934962 3.428386 4.102876 1.093738 0.000000 11 H 4.611896 3.495277 4.166110 1.094479 1.757553 12 H 5.504694 2.345051 3.670668 1.090202 1.765620 13 C 2.697470 4.598318 4.029332 3.013505 2.789563 14 H 3.495214 4.612125 4.133872 3.198993 2.693636 15 H 2.344970 5.504765 4.664333 4.064046 3.864535 16 H 3.428354 4.934957 4.710689 2.789484 2.460626 11 12 13 14 15 11 H 0.000000 12 H 1.770642 0.000000 13 C 3.198831 4.064088 0.000000 14 H 3.665743 4.132523 1.094477 0.000000 15 H 4.132264 5.124188 1.090198 1.770644 0.000000 16 H 2.693409 3.864471 1.093744 1.757562 1.765590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7754896 3.1298495 2.1309020 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9238243489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.07D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000845 0.000191 -0.001378 Rot= 1.000000 -0.000016 -0.000001 0.000027 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) = -234.697002027 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478357 -0.000622502 0.000521861 2 6 -0.000219433 -0.000947375 0.000107873 3 6 0.000005818 0.000946304 0.000246919 4 6 -0.000680031 0.000618024 -0.000195750 5 1 -0.000144962 -0.000325570 -0.000225943 6 1 0.000069135 -0.000099077 0.000030872 7 1 -0.000059919 0.000100668 -0.000047940 8 1 0.000262117 0.000325673 0.000030093 9 6 0.000128868 0.000948519 -0.000090732 10 1 0.000096729 -0.000040410 -0.000162520 11 1 -0.000041824 0.000042314 0.000098628 12 1 0.000015512 0.000033129 -0.000043079 13 6 0.000024598 -0.000944854 -0.000160087 14 1 -0.000068908 -0.000042240 0.000081376 15 1 0.000031905 -0.000032567 -0.000034124 16 1 0.000102039 0.000039964 -0.000157447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948519 RMS 0.000354173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385370 RMS 0.000384746 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.00628 0.01431 0.01517 0.02859 Eigenvalues --- 0.02895 0.02926 0.03613 0.06613 0.07093 Eigenvalues --- 0.07116 0.07135 0.14553 0.15225 0.15655 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16139 0.16308 0.20797 0.24992 0.24995 Eigenvalues --- 0.30859 0.31411 0.34063 0.34381 0.34437 Eigenvalues --- 0.34438 0.34760 0.34827 0.34903 0.35601 Eigenvalues --- 0.35636 0.35826 0.36599 0.41237 0.57325 Eigenvalues --- 0.582001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35078297D-04 EMin= 3.17760266D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02118545 RMS(Int)= 0.00012843 Iteration 2 RMS(Cart)= 0.00028066 RMS(Int)= 0.00003233 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003233 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00001110 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001173 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001213 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52424 -0.00043 0.00000 -0.00093 -0.00093 2.52331 R2 2.04814 0.00007 0.00000 0.00025 0.00025 2.04839 R3 2.04597 0.00009 0.00000 0.00013 0.00013 2.04610 R4 2.81422 -0.00077 0.00000 -0.00139 -0.00139 2.81284 R5 2.85362 0.00001 0.00000 -0.00039 -0.00039 2.85323 R6 2.52424 -0.00042 0.00000 -0.00094 -0.00094 2.52330 R7 2.85365 0.00001 0.00000 -0.00040 -0.00040 2.85325 R8 2.04597 0.00010 0.00000 0.00014 0.00014 2.04610 R9 2.04813 0.00007 0.00000 0.00025 0.00025 2.04839 R10 2.06686 -0.00012 0.00000 0.00007 0.00007 2.06693 R11 2.06827 0.00007 0.00000 0.00003 0.00003 2.06829 R12 2.06018 0.00001 0.00000 0.00010 0.00010 2.06028 R13 2.06826 0.00007 0.00000 0.00001 0.00001 2.06827 R14 2.06018 0.00001 0.00000 0.00009 0.00009 2.06027 R15 2.06688 -0.00012 0.00000 0.00009 0.00009 2.06696 A1 2.11500 0.00012 0.00000 0.00104 0.00103 2.11603 A2 2.12527 -0.00028 0.00000 -0.00296 -0.00296 2.12231 A3 2.04266 0.00017 0.00000 0.00204 0.00204 2.04470 A4 2.12499 -0.00139 0.00000 -0.00446 -0.00455 2.12044 A5 2.10962 0.00086 0.00000 0.00544 0.00535 2.11497 A6 2.04828 0.00053 0.00000 -0.00043 -0.00051 2.04777 A7 2.12501 -0.00139 0.00000 -0.00443 -0.00452 2.12049 A8 2.04831 0.00052 0.00000 -0.00045 -0.00053 2.04778 A9 2.10957 0.00087 0.00000 0.00542 0.00534 2.11491 A10 2.12529 -0.00028 0.00000 -0.00297 -0.00297 2.12232 A11 2.11500 0.00011 0.00000 0.00103 0.00103 2.11603 A12 2.04264 0.00017 0.00000 0.00204 0.00204 2.04468 A13 1.94680 -0.00022 0.00000 -0.00055 -0.00055 1.94626 A14 1.94072 0.00016 0.00000 -0.00104 -0.00104 1.93968 A15 1.93521 -0.00003 0.00000 0.00047 0.00047 1.93568 A16 1.86526 0.00004 0.00000 0.00014 0.00014 1.86540 A17 1.88305 0.00007 0.00000 0.00025 0.00025 1.88330 A18 1.88994 -0.00002 0.00000 0.00079 0.00079 1.89073 A19 1.94078 0.00016 0.00000 -0.00109 -0.00109 1.93968 A20 1.93521 -0.00003 0.00000 0.00043 0.00043 1.93564 A21 1.94677 -0.00021 0.00000 -0.00048 -0.00048 1.94630 A22 1.88995 -0.00002 0.00000 0.00082 0.00082 1.89077 A23 1.86527 0.00004 0.00000 0.00015 0.00015 1.86542 A24 1.88300 0.00007 0.00000 0.00023 0.00023 1.88323 D1 -3.12564 0.00024 0.00000 0.01170 0.01171 -3.11393 D2 0.04263 -0.00007 0.00000 -0.01326 -0.01328 0.02936 D3 0.04064 -0.00014 0.00000 0.00561 0.00563 0.04627 D4 -3.07427 -0.00045 0.00000 -0.01935 -0.01937 -3.09363 D5 0.73304 0.00019 0.00000 0.00000 0.00001 0.73304 D6 -2.43449 0.00050 0.00000 0.02354 0.02349 -2.41100 D7 -2.43434 0.00050 0.00000 0.02421 0.02416 -2.41018 D8 0.68132 0.00080 0.00000 0.04775 0.04765 0.72897 D9 2.01839 0.00005 0.00000 0.00363 0.00368 2.02207 D10 -2.18449 0.00006 0.00000 0.00275 0.00279 -2.18169 D11 -0.08073 0.00012 0.00000 0.00337 0.00341 -0.07732 D12 -1.09766 -0.00022 0.00000 -0.02020 -0.02025 -1.11790 D13 0.98265 -0.00021 0.00000 -0.02109 -0.02113 0.96152 D14 3.08641 -0.00014 0.00000 -0.02047 -0.02051 3.06590 D15 0.04062 -0.00014 0.00000 0.00563 0.00565 0.04626 D16 -3.12562 0.00024 0.00000 0.01120 0.01121 -3.11441 D17 -3.07415 -0.00045 0.00000 -0.01863 -0.01864 -3.09279 D18 0.04280 -0.00007 0.00000 -0.01307 -0.01308 0.02972 D19 0.98279 -0.00021 0.00000 -0.02143 -0.02147 0.96132 D20 3.08660 -0.00014 0.00000 -0.02084 -0.02088 3.06572 D21 -1.09755 -0.00021 0.00000 -0.02057 -0.02062 -1.11816 D22 -2.18449 0.00006 0.00000 0.00174 0.00178 -2.18271 D23 -0.08067 0.00012 0.00000 0.00232 0.00237 -0.07831 D24 2.01836 0.00005 0.00000 0.00259 0.00263 2.02099 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.046445 0.001800 NO RMS Displacement 0.021181 0.001200 NO Predicted change in Energy=-6.792606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024347 -0.480187 0.082122 2 6 0 -0.005265 -0.037769 1.341833 3 6 0 1.261073 0.037209 2.120528 4 6 0 2.393760 0.480098 1.569321 5 1 0 2.424957 0.840828 0.548904 6 1 0 3.319221 0.509535 2.132903 7 1 0 -0.944800 -0.509225 -0.489627 8 1 0 0.872299 -0.840508 -0.406284 9 6 0 -1.271913 0.405080 2.034060 10 1 0 -1.509273 -0.238285 2.886164 11 1 0 -1.173957 1.423638 2.422462 12 1 0 -2.119260 0.379540 1.348492 13 6 0 1.214814 -0.405184 3.563395 14 1 0 0.823628 -1.423558 3.651585 15 1 0 2.209020 -0.379846 4.010108 16 1 0 0.561829 0.238632 4.159621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335279 0.000000 3 C 2.464773 1.488490 0.000000 4 C 2.996857 2.464804 1.335275 0.000000 5 H 2.821712 2.703081 2.114339 1.082752 0.000000 6 H 4.045331 3.460859 2.111686 1.083960 1.848924 7 H 1.083962 2.111692 3.460835 4.045246 3.775771 8 H 1.082749 2.114337 2.703018 2.821676 2.479923 9 C 2.479956 1.509864 2.561020 3.695777 4.007793 10 H 3.182165 2.164995 2.887371 4.181365 4.701641 11 H 3.228521 2.160859 2.818283 3.787707 4.099033 12 H 2.594510 2.154800 3.484233 4.519538 4.637028 13 C 3.695999 2.561039 1.509873 2.479913 3.479102 14 H 3.788150 2.818232 2.160865 3.228784 4.161530 15 H 4.519632 3.484217 2.154774 2.594431 3.676494 16 H 4.181663 2.887546 2.165043 3.181812 4.107452 6 7 8 9 10 6 H 0.000000 7 H 5.108563 0.000000 8 H 3.775912 1.848931 0.000000 9 C 4.593385 2.704062 3.479139 0.000000 10 H 4.943783 3.433366 4.107891 1.093773 0.000000 11 H 4.594353 3.502675 4.161168 1.094492 1.757681 12 H 5.496296 2.355407 3.676572 1.090253 1.765850 13 C 2.703987 4.593663 4.008138 3.029720 2.811965 14 H 3.503032 4.594886 4.099831 3.217389 2.726383 15 H 2.355301 5.496447 4.637191 4.078942 3.887028 16 H 3.432810 4.944160 4.701959 2.812174 2.477620 11 12 13 14 15 11 H 0.000000 12 H 1.771200 0.000000 13 C 3.217537 4.078925 0.000000 14 H 3.688850 4.149215 1.094482 0.000000 15 H 4.149422 5.137594 1.090248 1.771210 0.000000 16 H 2.726703 3.887227 1.093789 1.757702 1.765817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7664695 3.1243159 2.1416751 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9743213493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.09D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002275 -0.004258 0.003709 Rot= 1.000000 0.000398 0.000001 -0.000642 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697069666 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037112 -0.000750864 0.000322201 2 6 -0.000062850 0.001528732 -0.000355250 3 6 0.000322176 -0.001485446 -0.000072686 4 6 -0.000272913 0.000762434 0.000171021 5 1 0.000043583 -0.000006599 0.000017227 6 1 0.000024742 0.000010419 0.000003011 7 1 -0.000017602 -0.000017820 -0.000018377 8 1 -0.000040391 -0.000010643 -0.000022405 9 6 0.000026824 0.000033784 0.000014280 10 1 -0.000006259 -0.000010031 -0.000018743 11 1 0.000008083 -0.000022250 -0.000018913 12 1 -0.000018319 -0.000015868 0.000003653 13 6 -0.000011385 -0.000054634 -0.000028770 14 1 0.000013026 0.000016875 -0.000005419 15 1 0.000006008 0.000014545 0.000021605 16 1 0.000022387 0.000007366 -0.000012436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528732 RMS 0.000358031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695804 RMS 0.000142519 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 8 out of 61 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= -6.76D-05 DEPred=-6.79D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 9.6547D-01 2.6129D-01 Trust test= 9.96D-01 RLast= 8.71D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00628 0.01434 0.01516 0.02856 Eigenvalues --- 0.02894 0.02927 0.03627 0.06611 0.07101 Eigenvalues --- 0.07117 0.07143 0.14587 0.15237 0.15662 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16141 0.16296 0.20705 0.24998 0.25001 Eigenvalues --- 0.30825 0.31411 0.34065 0.34372 0.34437 Eigenvalues --- 0.34438 0.34760 0.34827 0.34903 0.35601 Eigenvalues --- 0.35632 0.35826 0.36531 0.41435 0.57325 Eigenvalues --- 0.582251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35833948D-07 EMin= 3.18972927D-03 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00046982 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 -0.00001 -0.00000 -0.00004 -0.00004 2.52327 R2 2.04839 0.00002 0.00000 0.00008 0.00008 2.04847 R3 2.04610 -0.00002 0.00000 -0.00005 -0.00005 2.04605 R4 2.81284 0.00014 -0.00000 0.00048 0.00048 2.81331 R5 2.85323 -0.00002 -0.00000 -0.00011 -0.00011 2.85312 R6 2.52330 0.00000 -0.00000 -0.00003 -0.00003 2.52327 R7 2.85325 -0.00002 -0.00000 -0.00010 -0.00010 2.85315 R8 2.04610 -0.00002 0.00000 -0.00005 -0.00005 2.04606 R9 2.04839 0.00002 0.00000 0.00008 0.00008 2.04846 R10 2.06693 -0.00001 0.00000 -0.00003 -0.00003 2.06690 R11 2.06829 -0.00003 0.00000 -0.00007 -0.00007 2.06822 R12 2.06028 0.00001 0.00000 0.00004 0.00004 2.06032 R13 2.06827 -0.00002 0.00000 -0.00005 -0.00005 2.06822 R14 2.06027 0.00001 0.00000 0.00005 0.00005 2.06032 R15 2.06696 -0.00002 0.00000 -0.00005 -0.00005 2.06691 A1 2.11603 -0.00001 0.00000 -0.00006 -0.00006 2.11598 A2 2.12231 0.00005 -0.00000 0.00034 0.00034 2.12265 A3 2.04470 -0.00004 0.00000 -0.00030 -0.00030 2.04440 A4 2.12044 -0.00002 -0.00000 -0.00015 -0.00015 2.12029 A5 2.11497 -0.00000 0.00000 0.00008 0.00008 2.11506 A6 2.04777 0.00003 -0.00000 0.00007 0.00007 2.04784 A7 2.12049 -0.00003 -0.00000 -0.00018 -0.00018 2.12031 A8 2.04778 0.00003 -0.00000 0.00008 0.00008 2.04786 A9 2.11491 -0.00000 0.00000 0.00010 0.00010 2.11501 A10 2.12232 0.00005 -0.00000 0.00038 0.00038 2.12269 A11 2.11603 -0.00001 0.00000 -0.00008 -0.00008 2.11596 A12 2.04468 -0.00004 0.00000 -0.00030 -0.00030 2.04439 A13 1.94626 -0.00001 -0.00000 -0.00001 -0.00001 1.94624 A14 1.93968 -0.00001 -0.00000 -0.00009 -0.00009 1.93959 A15 1.93568 0.00001 0.00000 0.00004 0.00004 1.93572 A16 1.86540 0.00002 0.00000 0.00016 0.00016 1.86555 A17 1.88330 -0.00002 0.00000 -0.00014 -0.00014 1.88315 A18 1.89073 0.00001 0.00000 0.00005 0.00005 1.89078 A19 1.93968 0.00000 -0.00000 -0.00000 -0.00000 1.93968 A20 1.93564 0.00002 0.00000 0.00011 0.00011 1.93575 A21 1.94630 -0.00002 -0.00000 -0.00010 -0.00010 1.94620 A22 1.89077 -0.00000 0.00000 0.00003 0.00003 1.89080 A23 1.86542 0.00001 0.00000 0.00011 0.00011 1.86554 A24 1.88323 -0.00001 0.00000 -0.00014 -0.00014 1.88309 D1 -3.11393 -0.00014 0.00000 -0.00060 -0.00060 -3.11452 D2 0.02936 0.00012 -0.00000 -0.00022 -0.00023 0.02913 D3 0.04627 -0.00012 0.00000 0.00001 0.00001 0.04628 D4 -3.09363 0.00014 -0.00000 0.00039 0.00038 -3.09325 D5 0.73304 0.00070 0.00000 0.00000 -0.00000 0.73304 D6 -2.41100 0.00045 0.00001 0.00066 0.00067 -2.41033 D7 -2.41018 0.00044 0.00001 -0.00036 -0.00036 -2.41054 D8 0.72897 0.00020 0.00001 0.00030 0.00031 0.72928 D9 2.02207 -0.00013 0.00000 0.00022 0.00022 2.02228 D10 -2.18169 -0.00013 0.00000 0.00035 0.00035 -2.18135 D11 -0.07732 -0.00012 0.00000 0.00038 0.00038 -0.07694 D12 -1.11790 0.00012 -0.00000 0.00058 0.00057 -1.11733 D13 0.96152 0.00013 -0.00000 0.00071 0.00070 0.96222 D14 3.06590 0.00014 -0.00000 0.00074 0.00073 3.06663 D15 0.04626 -0.00013 0.00000 -0.00002 -0.00002 0.04625 D16 -3.11441 -0.00013 0.00000 0.00012 0.00013 -3.11429 D17 -3.09279 0.00012 -0.00000 -0.00071 -0.00071 -3.09350 D18 0.02972 0.00012 -0.00000 -0.00056 -0.00057 0.02915 D19 0.96132 0.00012 -0.00000 0.00043 0.00043 0.96175 D20 3.06572 0.00013 -0.00000 0.00054 0.00053 3.06625 D21 -1.11816 0.00011 -0.00000 0.00036 0.00035 -1.11781 D22 -2.18271 -0.00012 0.00000 0.00109 0.00109 -2.18162 D23 -0.07831 -0.00011 0.00000 0.00119 0.00120 -0.07711 D24 2.02099 -0.00013 0.00000 0.00102 0.00102 2.02201 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.167444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,7) 1.084 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.5099 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5099 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.084 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0903 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2398 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5994 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1526 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4924 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.1791 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.3284 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4953 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3293 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.1752 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5998 -DE/DX = 0.0001 ! ! A11 A(3,4,6) 121.2398 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1518 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5123 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.1352 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9064 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8794 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9049 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.331 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.1357 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.904 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.5146 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.3331 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8808 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9012 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.4149 -DE/DX = -0.0001 ! ! D2 D(7,1,2,9) 1.682 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) 2.651 -DE/DX = -0.0001 ! ! D4 D(8,1,2,9) -177.252 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 42.0001 -DE/DX = 0.0007 ! ! D6 D(1,2,3,13) -138.14 -DE/DX = 0.0005 ! ! D7 D(9,2,3,4) -138.0932 -DE/DX = 0.0004 ! ! D8 D(9,2,3,13) 41.7667 -DE/DX = 0.0002 ! ! D9 D(1,2,9,10) 115.8559 -DE/DX = -0.0001 ! ! D10 D(1,2,9,11) -125.0019 -DE/DX = -0.0001 ! ! D11 D(1,2,9,12) -4.4299 -DE/DX = -0.0001 ! ! D12 D(3,2,9,10) -64.0511 -DE/DX = 0.0001 ! ! D13 D(3,2,9,11) 55.0912 -DE/DX = 0.0001 ! ! D14 D(3,2,9,12) 175.6631 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 2.6507 -DE/DX = -0.0001 ! ! D16 D(2,3,4,6) -178.4427 -DE/DX = -0.0001 ! ! D17 D(13,3,4,5) -177.2038 -DE/DX = 0.0001 ! ! D18 D(13,3,4,6) 1.7027 -DE/DX = 0.0001 ! ! D19 D(2,3,13,14) 55.0797 -DE/DX = 0.0001 ! ! D20 D(2,3,13,15) 175.6529 -DE/DX = 0.0001 ! ! D21 D(2,3,13,16) -64.0661 -DE/DX = 0.0001 ! ! D22 D(4,3,13,14) -125.0599 -DE/DX = -0.0001 ! ! D23 D(4,3,13,15) -4.4867 -DE/DX = -0.0001 ! ! D24 D(4,3,13,16) 115.7943 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01835779 RMS(Int)= 0.01030360 Iteration 2 RMS(Cart)= 0.00034655 RMS(Int)= 0.01030292 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.01030292 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01030292 Iteration 1 RMS(Cart)= 0.01120368 RMS(Int)= 0.00628257 Iteration 2 RMS(Cart)= 0.00683603 RMS(Int)= 0.00698992 Iteration 3 RMS(Cart)= 0.00416940 RMS(Int)= 0.00798761 Iteration 4 RMS(Cart)= 0.00254229 RMS(Int)= 0.00873718 Iteration 5 RMS(Cart)= 0.00154989 RMS(Int)= 0.00923329 Iteration 6 RMS(Cart)= 0.00094478 RMS(Int)= 0.00954783 Iteration 7 RMS(Cart)= 0.00057587 RMS(Int)= 0.00974359 Iteration 8 RMS(Cart)= 0.00035100 RMS(Int)= 0.00986431 Iteration 9 RMS(Cart)= 0.00021393 RMS(Int)= 0.00993839 Iteration 10 RMS(Cart)= 0.00013039 RMS(Int)= 0.00998372 Iteration 11 RMS(Cart)= 0.00007947 RMS(Int)= 0.01001141 Iteration 12 RMS(Cart)= 0.00004843 RMS(Int)= 0.01002831 Iteration 13 RMS(Cart)= 0.00002952 RMS(Int)= 0.01003862 Iteration 14 RMS(Cart)= 0.00001799 RMS(Int)= 0.01004491 Iteration 15 RMS(Cart)= 0.00001097 RMS(Int)= 0.01004874 Iteration 16 RMS(Cart)= 0.00000668 RMS(Int)= 0.01005108 Iteration 17 RMS(Cart)= 0.00000407 RMS(Int)= 0.01005251 Iteration 18 RMS(Cart)= 0.00000248 RMS(Int)= 0.01005337 Iteration 19 RMS(Cart)= 0.00000151 RMS(Int)= 0.01005390 Iteration 20 RMS(Cart)= 0.00000092 RMS(Int)= 0.01005423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035669 -0.520173 0.094380 2 6 0 -0.002190 -0.029627 1.335916 3 6 0 1.264927 0.029782 2.115185 4 6 0 2.388060 0.520286 1.584951 5 1 0 2.414697 0.915748 0.577316 6 1 0 3.309984 0.554829 2.154097 7 1 0 -0.959552 -0.554933 -0.471573 8 1 0 0.851591 -0.915684 -0.383907 9 6 0 -1.262027 0.438831 2.023622 10 1 0 -1.500106 -0.182819 2.891514 11 1 0 -1.154425 1.465361 2.387703 12 1 0 -2.112939 0.403806 1.342862 13 6 0 1.219643 -0.438880 3.549735 14 1 0 0.845833 -1.465286 3.617974 15 1 0 2.211137 -0.404194 4.001886 16 1 0 0.552822 0.182953 4.153929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335354 0.000000 3 C 2.465290 1.488749 0.000000 4 C 3.029657 2.465303 1.335355 0.000000 5 H 2.880866 2.703803 2.114699 1.082787 0.000000 6 H 4.073261 3.461431 2.111740 1.084004 1.848794 7 H 1.084007 2.111754 3.461433 4.073315 3.827353 8 H 1.082782 2.114671 2.703742 2.880825 2.592566 9 C 2.479036 1.509828 2.561484 3.677255 3.979642 10 H 3.175271 2.164973 2.879808 4.161647 4.678467 11 H 3.233155 2.160762 2.826379 3.753236 4.039581 12 H 2.593741 2.154802 3.485162 4.509009 4.620350 13 C 3.677213 2.561515 1.509843 2.479027 3.478282 14 H 3.753132 2.826314 2.160843 3.233287 4.168484 15 H 4.508901 3.485184 2.154829 2.593750 3.675780 16 H 4.161808 2.880004 2.164955 3.175144 4.098259 6 7 8 9 10 6 H 0.000000 7 H 5.133678 0.000000 8 H 3.827215 1.848801 0.000000 9 C 4.575343 2.702787 3.478260 0.000000 10 H 4.921877 3.426517 4.098287 1.093785 0.000000 11 H 4.562301 3.506426 4.168369 1.094485 1.757788 12 H 5.485344 2.354072 3.675761 1.090281 1.765790 13 C 2.702737 4.575290 3.979491 3.042710 2.809957 14 H 3.506543 4.562078 4.039449 3.257405 2.770541 15 H 2.354042 5.485237 4.620083 4.084983 3.880111 16 H 3.426304 4.922095 4.678485 2.810224 2.437621 11 12 13 14 15 11 H 0.000000 12 H 1.771254 0.000000 13 C 3.257706 4.084912 0.000000 14 H 3.755434 4.174203 1.094486 0.000000 15 H 4.174665 5.140127 1.090277 1.771259 0.000000 16 H 2.771068 3.880355 1.093790 1.757780 1.765748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7682051 3.0815419 2.1622298 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8783484993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.24D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000954 0.000491 -0.001536 Rot= 1.000000 -0.000032 0.000001 0.000033 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697083421 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638038 0.000239105 0.000248822 2 6 -0.000566355 -0.002653121 0.000324915 3 6 -0.000022573 0.002636635 0.000638113 4 6 -0.000506030 -0.000252034 -0.000463066 5 1 -0.000063540 -0.000340605 -0.000217889 6 1 0.000062482 -0.000075223 0.000018448 7 1 -0.000045646 0.000079854 -0.000048032 8 1 0.000226276 0.000347596 -0.000049634 9 6 0.000176324 0.001027135 -0.000067236 10 1 0.000095241 -0.000044187 -0.000154025 11 1 -0.000055914 0.000031439 0.000094064 12 1 0.000018766 0.000016373 -0.000038460 13 6 -0.000022280 -0.001009069 -0.000189246 14 1 -0.000057975 -0.000028996 0.000086829 15 1 0.000028071 -0.000016031 -0.000037741 16 1 0.000095114 0.000041130 -0.000145860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653121 RMS 0.000620634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204572 RMS 0.000366223 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00319 0.00628 0.01436 0.01515 0.02856 Eigenvalues --- 0.02894 0.02927 0.03627 0.06610 0.07101 Eigenvalues --- 0.07118 0.07143 0.14586 0.15237 0.15663 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16141 0.16296 0.20674 0.24983 0.24987 Eigenvalues --- 0.30815 0.31411 0.34062 0.34373 0.34437 Eigenvalues --- 0.34438 0.34754 0.34827 0.34903 0.35601 Eigenvalues --- 0.35632 0.35826 0.36507 0.41410 0.57325 Eigenvalues --- 0.582231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30748520D-04 EMin= 3.18995398D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116417 RMS(Int)= 0.00013133 Iteration 2 RMS(Cart)= 0.00026495 RMS(Int)= 0.00003254 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003254 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00001051 Iteration 4 RMS(Cart)= 0.00000337 RMS(Int)= 0.00001150 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001215 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001257 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52345 -0.00041 0.00000 -0.00103 -0.00103 2.52242 R2 2.04848 0.00006 0.00000 0.00031 0.00031 2.04879 R3 2.04616 0.00008 0.00000 0.00008 0.00008 2.04625 R4 2.81333 -0.00054 0.00000 -0.00008 -0.00008 2.81325 R5 2.85316 0.00005 0.00000 -0.00040 -0.00040 2.85276 R6 2.52345 -0.00041 0.00000 -0.00104 -0.00104 2.52241 R7 2.85319 0.00004 0.00000 -0.00042 -0.00042 2.85277 R8 2.04617 0.00008 0.00000 0.00007 0.00007 2.04624 R9 2.04847 0.00006 0.00000 0.00031 0.00031 2.04878 R10 2.06695 -0.00012 0.00000 -0.00002 -0.00002 2.06693 R11 2.06828 0.00006 0.00000 -0.00006 -0.00006 2.06822 R12 2.06033 0.00001 0.00000 0.00014 0.00014 2.06047 R13 2.06828 0.00005 0.00000 -0.00005 -0.00005 2.06823 R14 2.06033 0.00001 0.00000 0.00014 0.00014 2.06047 R15 2.06696 -0.00011 0.00000 -0.00002 -0.00002 2.06694 A1 2.11596 0.00008 0.00000 0.00079 0.00078 2.11674 A2 2.12272 -0.00019 0.00000 -0.00206 -0.00206 2.12066 A3 2.04435 0.00012 0.00000 0.00137 0.00136 2.04571 A4 2.12077 -0.00120 0.00000 -0.00411 -0.00419 2.11658 A5 2.11361 0.00089 0.00000 0.00576 0.00568 2.11929 A6 2.04812 0.00033 0.00000 -0.00082 -0.00090 2.04721 A7 2.12078 -0.00120 0.00000 -0.00409 -0.00418 2.11661 A8 2.04814 0.00033 0.00000 -0.00082 -0.00091 2.04723 A9 2.11357 0.00089 0.00000 0.00575 0.00566 2.11924 A10 2.12276 -0.00020 0.00000 -0.00207 -0.00207 2.12069 A11 2.11594 0.00008 0.00000 0.00078 0.00078 2.11672 A12 2.04434 0.00012 0.00000 0.00138 0.00138 2.04571 A13 1.94626 -0.00021 0.00000 -0.00044 -0.00044 1.94582 A14 1.93959 0.00018 0.00000 -0.00106 -0.00106 1.93853 A15 1.93570 -0.00004 0.00000 0.00045 0.00045 1.93615 A16 1.86555 0.00003 0.00000 0.00027 0.00027 1.86583 A17 1.88315 0.00007 0.00000 0.00005 0.00005 1.88320 A18 1.89079 -0.00002 0.00000 0.00078 0.00078 1.89157 A19 1.93969 0.00017 0.00000 -0.00110 -0.00110 1.93859 A20 1.93572 -0.00005 0.00000 0.00045 0.00045 1.93617 A21 1.94621 -0.00020 0.00000 -0.00036 -0.00036 1.94585 A22 1.89080 -0.00001 0.00000 0.00078 0.00078 1.89158 A23 1.86554 0.00003 0.00000 0.00024 0.00024 1.86578 A24 1.88309 0.00007 0.00000 0.00004 0.00004 1.88313 D1 -3.13405 0.00037 0.00000 0.01047 0.01049 -3.12356 D2 0.04865 -0.00023 0.00000 -0.01420 -0.01421 0.03443 D3 0.02676 -0.00003 0.00000 0.00431 0.00433 0.03110 D4 -3.07373 -0.00063 0.00000 -0.02035 -0.02037 -3.09410 D5 0.83775 -0.00060 0.00000 0.00000 0.00001 0.83776 D6 -2.34325 -0.00001 0.00000 0.02400 0.02395 -2.31931 D7 -2.34346 -0.00000 0.00000 0.02393 0.02388 -2.31958 D8 0.75872 0.00059 0.00000 0.04793 0.04782 0.80654 D9 2.00354 0.00019 0.00000 0.00617 0.00621 2.00975 D10 -2.20008 0.00020 0.00000 0.00552 0.00556 -2.19452 D11 -0.09567 0.00028 0.00000 0.00610 0.00614 -0.08953 D12 -1.09861 -0.00035 0.00000 -0.01742 -0.01746 -1.11607 D13 0.98096 -0.00034 0.00000 -0.01807 -0.01811 0.96285 D14 3.08537 -0.00027 0.00000 -0.01749 -0.01753 3.06783 D15 0.02673 -0.00002 0.00000 0.00441 0.00443 0.03115 D16 -3.13381 0.00037 0.00000 0.01045 0.01047 -3.12334 D17 -3.07398 -0.00062 0.00000 -0.02033 -0.02034 -3.09433 D18 0.04867 -0.00023 0.00000 -0.01428 -0.01430 0.03437 D19 0.98049 -0.00033 0.00000 -0.01823 -0.01827 0.96221 D20 3.08499 -0.00027 0.00000 -0.01768 -0.01773 3.06726 D21 -1.09909 -0.00035 0.00000 -0.01757 -0.01761 -1.11670 D22 -2.20035 0.00020 0.00000 0.00543 0.00547 -2.19488 D23 -0.09585 0.00027 0.00000 0.00598 0.00602 -0.08983 D24 2.00326 0.00019 0.00000 0.00609 0.00613 2.00940 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.051281 0.001800 NO RMS Displacement 0.021156 0.001200 NO Predicted change in Energy=-6.587752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029982 -0.535466 0.105233 2 6 0 -0.006329 -0.037223 1.343338 3 6 0 1.260165 0.037417 2.122230 4 6 0 2.375824 0.535562 1.584779 5 1 0 2.391518 0.928009 0.575698 6 1 0 3.302406 0.574562 2.146336 7 1 0 -0.949178 -0.574677 -0.468327 8 1 0 0.863526 -0.927926 -0.363950 9 6 0 -1.264190 0.453738 2.018382 10 1 0 -1.514296 -0.155682 2.891535 11 1 0 -1.145052 1.482625 2.371979 12 1 0 -2.111884 0.421620 1.333357 13 6 0 1.225288 -0.453768 3.549280 14 1 0 0.855478 -1.482481 3.602450 15 1 0 2.219169 -0.422166 3.996575 16 1 0 0.559323 0.155858 4.166693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334807 0.000000 3 C 2.461899 1.488707 0.000000 4 C 3.020606 2.461916 1.334803 0.000000 5 H 2.868233 2.696408 2.113025 1.082823 0.000000 6 H 4.062397 3.459309 2.111837 1.084168 1.849742 7 H 1.084172 2.111860 3.459312 4.062452 3.808977 8 H 1.082827 2.113015 2.696349 2.868168 2.581122 9 C 2.482324 1.509616 2.560561 3.666662 3.958595 10 H 3.179765 2.164466 2.885611 4.161547 4.668284 11 H 3.233297 2.159799 2.817103 3.730038 4.005191 12 H 2.599733 2.154993 3.484343 4.496189 4.594682 13 C 3.666584 2.560580 1.509620 2.482292 3.480171 14 H 3.729799 2.816925 2.159841 3.233411 4.163065 15 H 4.496005 3.484349 2.155012 2.599720 3.681722 16 H 4.161810 2.885927 2.164495 3.179643 4.104680 6 7 8 9 10 6 H 0.000000 7 H 5.121833 0.000000 8 H 3.808824 1.849750 0.000000 9 C 4.569986 2.709353 3.480183 0.000000 10 H 4.928408 3.432723 4.104702 1.093775 0.000000 11 H 4.544820 3.512577 4.162986 1.094455 1.757934 12 H 5.477122 2.364436 3.681737 1.090356 1.765873 13 C 2.709269 4.569911 3.958417 3.060182 2.833162 14 H 3.512713 4.544459 4.004987 3.278903 2.807423 15 H 2.364372 5.476955 4.594316 4.100518 3.902677 16 H 3.432443 4.928759 4.668388 2.833579 2.454176 11 12 13 14 15 11 H 0.000000 12 H 1.771788 0.000000 13 C 3.279355 4.100407 0.000000 14 H 3.782597 4.192805 1.094458 0.000000 15 H 4.193510 5.153904 1.090353 1.771795 0.000000 16 H 2.808239 3.903046 1.093778 1.757906 1.765826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7587880 3.0733920 2.1735054 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9060378294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.26D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002454 -0.003527 0.003997 Rot= 1.000000 0.000340 0.000000 -0.000551 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697149294 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045542 0.000120033 -0.000002879 2 6 -0.000088008 -0.000242640 0.000029173 3 6 0.000023184 0.000228855 0.000075923 4 6 -0.000014652 -0.000125556 -0.000044125 5 1 0.000024771 -0.000003083 0.000002312 6 1 0.000006172 0.000011036 -0.000004251 7 1 -0.000000846 -0.000007743 -0.000006288 8 1 -0.000015059 0.000009881 -0.000023394 9 6 0.000020602 0.000068905 -0.000023837 10 1 0.000001085 -0.000013902 0.000015486 11 1 -0.000000531 -0.000023553 -0.000008596 12 1 -0.000005588 -0.000014114 0.000005488 13 6 0.000007117 -0.000060602 -0.000021319 14 1 0.000010393 0.000024445 -0.000006123 15 1 -0.000000235 0.000014318 0.000003024 16 1 -0.000013946 0.000013720 0.000009405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242640 RMS 0.000060383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102166 RMS 0.000024197 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 9 out of 61 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= -6.59D-05 DEPred=-6.59D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 9.6547D-01 2.5376D-01 Trust test= 1.00D+00 RLast= 8.46D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00628 0.01433 0.01516 0.02852 Eigenvalues --- 0.02893 0.02921 0.03624 0.06608 0.07108 Eigenvalues --- 0.07118 0.07150 0.14595 0.15241 0.15665 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16140 0.16291 0.20646 0.24996 0.24999 Eigenvalues --- 0.30831 0.31411 0.34064 0.34364 0.34437 Eigenvalues --- 0.34438 0.34795 0.34827 0.34902 0.35601 Eigenvalues --- 0.35632 0.35826 0.36542 0.41540 0.57325 Eigenvalues --- 0.582161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.88379889D-07 EMin= 3.20264350D-03 Quartic linear search produced a step of 0.00640. Iteration 1 RMS(Cart)= 0.00113391 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52242 -0.00002 -0.00001 -0.00006 -0.00006 2.52236 R2 2.04879 0.00000 0.00000 0.00002 0.00002 2.04881 R3 2.04625 -0.00001 0.00000 -0.00001 -0.00001 2.04624 R4 2.81325 0.00005 -0.00000 0.00019 0.00019 2.81344 R5 2.85276 -0.00001 -0.00000 -0.00007 -0.00007 2.85269 R6 2.52241 -0.00001 -0.00001 -0.00005 -0.00006 2.52235 R7 2.85277 -0.00001 -0.00000 -0.00006 -0.00006 2.85271 R8 2.04624 -0.00000 0.00000 -0.00001 -0.00001 2.04623 R9 2.04878 0.00000 0.00000 0.00002 0.00002 2.04880 R10 2.06693 0.00002 -0.00000 0.00003 0.00003 2.06697 R11 2.06822 -0.00002 -0.00000 -0.00005 -0.00005 2.06817 R12 2.06047 0.00000 0.00000 0.00001 0.00001 2.06049 R13 2.06823 -0.00003 -0.00000 -0.00005 -0.00005 2.06817 R14 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R15 2.06694 0.00002 -0.00000 0.00004 0.00004 2.06698 A1 2.11674 -0.00001 0.00000 -0.00002 -0.00002 2.11673 A2 2.12066 0.00003 -0.00001 0.00021 0.00020 2.12085 A3 2.04571 -0.00002 0.00001 -0.00018 -0.00017 2.04554 A4 2.11658 0.00001 -0.00003 -0.00000 -0.00003 2.11655 A5 2.11929 0.00000 0.00004 0.00000 0.00004 2.11932 A6 2.04721 -0.00001 -0.00001 0.00000 -0.00000 2.04721 A7 2.11661 0.00001 -0.00003 0.00000 -0.00002 2.11658 A8 2.04723 -0.00002 -0.00001 -0.00001 -0.00002 2.04721 A9 2.11924 0.00000 0.00004 0.00001 0.00005 2.11929 A10 2.12069 0.00003 -0.00001 0.00020 0.00019 2.12088 A11 2.11672 -0.00000 0.00000 -0.00001 -0.00001 2.11671 A12 2.04571 -0.00002 0.00001 -0.00019 -0.00018 2.04553 A13 1.94582 -0.00001 -0.00000 -0.00003 -0.00003 1.94579 A14 1.93853 -0.00000 -0.00001 -0.00006 -0.00006 1.93847 A15 1.93615 0.00000 0.00000 0.00004 0.00004 1.93619 A16 1.86583 0.00000 0.00000 0.00002 0.00002 1.86585 A17 1.88320 -0.00000 0.00000 -0.00005 -0.00005 1.88315 A18 1.89157 0.00001 0.00000 0.00008 0.00008 1.89165 A19 1.93859 -0.00000 -0.00001 -0.00009 -0.00010 1.93849 A20 1.93617 0.00000 0.00000 0.00002 0.00002 1.93619 A21 1.94585 -0.00001 -0.00000 0.00002 0.00002 1.94587 A22 1.89158 0.00001 0.00000 0.00007 0.00008 1.89166 A23 1.86578 0.00000 0.00000 0.00002 0.00002 1.86580 A24 1.88313 -0.00000 0.00000 -0.00004 -0.00004 1.88309 D1 -3.12356 0.00002 0.00007 -0.00002 0.00005 -3.12351 D2 0.03443 -0.00003 -0.00009 -0.00046 -0.00055 0.03388 D3 0.03110 0.00001 0.00003 -0.00028 -0.00025 0.03084 D4 -3.09410 -0.00004 -0.00013 -0.00072 -0.00085 -3.09495 D5 0.83776 -0.00010 0.00000 0.00000 -0.00000 0.83776 D6 -2.31931 -0.00006 0.00015 0.00006 0.00021 -2.31909 D7 -2.31958 -0.00006 0.00015 0.00043 0.00058 -2.31900 D8 0.80654 -0.00002 0.00031 0.00049 0.00079 0.80734 D9 2.00975 0.00002 0.00004 0.00195 0.00199 2.01174 D10 -2.19452 0.00002 0.00004 0.00192 0.00195 -2.19256 D11 -0.08953 0.00003 0.00004 0.00200 0.00204 -0.08749 D12 -1.11607 -0.00002 -0.00011 0.00152 0.00141 -1.11466 D13 0.96285 -0.00002 -0.00012 0.00149 0.00137 0.96422 D14 3.06783 -0.00001 -0.00011 0.00158 0.00147 3.06930 D15 0.03115 0.00001 0.00003 -0.00027 -0.00024 0.03091 D16 -3.12334 0.00001 0.00007 -0.00030 -0.00024 -3.12358 D17 -3.09433 -0.00003 -0.00013 -0.00034 -0.00047 -3.09479 D18 0.03437 -0.00003 -0.00009 -0.00037 -0.00046 0.03391 D19 0.96221 -0.00002 -0.00012 0.00181 0.00169 0.96390 D20 3.06726 -0.00001 -0.00011 0.00185 0.00174 3.06900 D21 -1.11670 -0.00002 -0.00011 0.00183 0.00172 -1.11498 D22 -2.19488 0.00002 0.00003 0.00187 0.00191 -2.19297 D23 -0.08983 0.00003 0.00004 0.00191 0.00195 -0.08788 D24 2.00940 0.00002 0.00004 0.00189 0.00193 2.01133 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003451 0.001800 NO RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-9.701622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030101 -0.535483 0.105351 2 6 0 -0.006459 -0.037337 1.343460 3 6 0 1.260144 0.037280 2.122370 4 6 0 2.375734 0.535485 1.584907 5 1 0 2.391614 0.927841 0.575797 6 1 0 3.302296 0.574672 2.146506 7 1 0 -0.949309 -0.574638 -0.468214 8 1 0 0.863350 -0.927712 -0.364122 9 6 0 -1.264148 0.454244 2.018288 10 1 0 -1.513613 -0.153900 2.892535 11 1 0 -1.145134 1.483697 2.370191 12 1 0 -2.112192 0.420701 1.333754 13 6 0 1.225365 -0.454272 3.549261 14 1 0 0.857304 -1.483611 3.601900 15 1 0 2.218942 -0.421015 3.997123 16 1 0 0.557994 0.154047 4.166482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334774 0.000000 3 C 2.461941 1.488809 0.000000 4 C 3.020613 2.461964 1.334773 0.000000 5 H 2.868334 2.696596 2.113105 1.082820 0.000000 6 H 4.062466 3.459378 2.111814 1.084179 1.849648 7 H 1.084183 2.111829 3.459372 4.062461 3.809090 8 H 1.082822 2.113095 2.696535 2.868269 2.581107 9 C 2.482289 1.509578 2.560613 3.666492 3.958493 10 H 3.180379 2.164425 2.885036 4.160790 4.667788 11 H 3.232629 2.159700 2.817605 3.729918 4.004674 12 H 2.599686 2.154995 3.484476 4.496413 4.595210 13 C 3.666512 2.560622 1.509587 2.482269 3.480211 14 H 3.729918 2.817507 2.159721 3.232745 4.162512 15 H 4.496352 3.484472 2.155000 2.599665 3.681670 16 H 4.161020 2.885254 2.164495 3.180283 4.105354 6 7 8 9 10 6 H 0.000000 7 H 5.121896 0.000000 8 H 3.809051 1.849656 0.000000 9 C 4.569830 2.709320 3.480219 0.000000 10 H 4.927511 3.433671 4.105430 1.093792 0.000000 11 H 4.544887 3.511643 4.162376 1.094428 1.757938 12 H 5.477312 2.364337 3.681691 1.090362 1.765860 13 C 2.709260 4.569880 3.958506 3.060548 2.832581 14 H 3.511793 4.544878 4.004796 3.280802 2.809373 15 H 2.364282 5.477285 4.595088 4.100461 3.901722 16 H 3.433427 4.927814 4.667956 2.832853 2.451393 11 12 13 14 15 11 H 0.000000 12 H 1.771825 0.000000 13 C 3.281036 4.100407 0.000000 14 H 3.785734 4.193900 1.094430 0.000000 15 H 4.194263 5.153711 1.090359 1.771827 0.000000 16 H 2.809853 3.901967 1.093800 1.757914 1.765822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7588855 3.0730204 2.1736040 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9051153328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.26D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000058 0.000109 0.000084 Rot= 1.000000 -0.000015 -0.000001 0.000036 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) = -234.697149395 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021161 0.000110121 -0.000046576 2 6 -0.000024176 -0.000209739 0.000041232 3 6 -0.000031165 0.000218556 0.000044216 4 6 0.000029484 -0.000107459 -0.000039921 5 1 0.000004694 0.000001409 0.000001066 6 1 0.000001542 0.000000795 -0.000003199 7 1 -0.000000416 -0.000002347 -0.000000962 8 1 -0.000005538 -0.000004619 -0.000002589 9 6 -0.000000951 0.000008811 -0.000003404 10 1 -0.000003593 -0.000001867 0.000005712 11 1 0.000001213 -0.000007243 -0.000000985 12 1 0.000001146 -0.000003174 0.000003899 13 6 0.000007556 -0.000014768 -0.000000254 14 1 0.000001551 0.000006484 -0.000000101 15 1 -0.000001823 0.000002618 -0.000000698 16 1 -0.000000686 0.000002423 0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218556 RMS 0.000051314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097573 RMS 0.000020109 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 9 out of 61 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= -1.02D-07 DEPred=-9.70D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.39D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00309 0.00628 0.01461 0.01482 0.02855 Eigenvalues --- 0.02894 0.03034 0.03637 0.06579 0.07108 Eigenvalues --- 0.07121 0.07152 0.14141 0.15233 0.15623 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16146 0.16341 0.20701 0.24997 0.25011 Eigenvalues --- 0.30803 0.31407 0.33777 0.34242 0.34437 Eigenvalues --- 0.34442 0.34665 0.34828 0.34912 0.35601 Eigenvalues --- 0.35633 0.35827 0.36535 0.41034 0.57329 Eigenvalues --- 0.584621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.49328299D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06211 -0.06211 Iteration 1 RMS(Cart)= 0.00012059 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52236 0.00001 -0.00000 0.00001 0.00001 2.52237 R2 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R3 2.04624 -0.00000 -0.00000 0.00000 -0.00000 2.04624 R4 2.81344 0.00002 0.00001 0.00004 0.00005 2.81349 R5 2.85269 0.00000 -0.00000 0.00001 0.00001 2.85270 R6 2.52235 0.00001 -0.00000 0.00001 0.00001 2.52236 R7 2.85271 0.00000 -0.00000 0.00002 0.00001 2.85272 R8 2.04623 -0.00000 -0.00000 -0.00000 -0.00000 2.04623 R9 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R10 2.06697 0.00001 0.00000 0.00002 0.00002 2.06699 R11 2.06817 -0.00001 -0.00000 -0.00002 -0.00002 2.06815 R12 2.06049 -0.00000 0.00000 -0.00001 -0.00001 2.06048 R13 2.06817 -0.00001 -0.00000 -0.00002 -0.00002 2.06815 R14 2.06048 -0.00000 0.00000 -0.00001 -0.00001 2.06047 R15 2.06698 0.00000 0.00000 0.00001 0.00001 2.06700 A1 2.11673 -0.00000 -0.00000 -0.00000 -0.00000 2.11672 A2 2.12085 0.00001 0.00001 0.00003 0.00004 2.12090 A3 2.04554 -0.00001 -0.00001 -0.00003 -0.00004 2.04550 A4 2.11655 0.00001 -0.00000 0.00002 0.00002 2.11657 A5 2.11932 -0.00000 0.00000 -0.00000 -0.00000 2.11932 A6 2.04721 -0.00000 -0.00000 -0.00001 -0.00001 2.04720 A7 2.11658 0.00001 -0.00000 0.00001 0.00001 2.11660 A8 2.04721 -0.00000 -0.00000 -0.00000 -0.00000 2.04721 A9 2.11929 -0.00001 0.00000 -0.00001 -0.00001 2.11928 A10 2.12088 0.00001 0.00001 0.00003 0.00005 2.12092 A11 2.11671 -0.00000 -0.00000 -0.00000 -0.00000 2.11671 A12 2.04553 -0.00001 -0.00001 -0.00003 -0.00004 2.04549 A13 1.94579 0.00000 -0.00000 0.00003 0.00003 1.94582 A14 1.93847 -0.00000 -0.00000 -0.00002 -0.00002 1.93845 A15 1.93619 0.00000 0.00000 0.00000 0.00000 1.93620 A16 1.86585 -0.00000 0.00000 -0.00001 -0.00001 1.86583 A17 1.88315 -0.00000 -0.00000 -0.00002 -0.00002 1.88313 A18 1.89165 0.00000 0.00001 0.00002 0.00002 1.89168 A19 1.93849 0.00000 -0.00001 0.00001 0.00000 1.93849 A20 1.93619 0.00000 0.00000 0.00001 0.00001 1.93620 A21 1.94587 -0.00000 0.00000 -0.00001 -0.00000 1.94586 A22 1.89166 0.00000 0.00000 0.00002 0.00002 1.89168 A23 1.86580 -0.00000 0.00000 -0.00001 -0.00001 1.86579 A24 1.88309 -0.00000 -0.00000 -0.00002 -0.00002 1.88307 D1 -3.12351 0.00002 0.00000 -0.00005 -0.00004 -3.12355 D2 0.03388 -0.00002 -0.00003 -0.00000 -0.00004 0.03384 D3 0.03084 0.00002 -0.00002 0.00011 0.00009 0.03093 D4 -3.09495 -0.00001 -0.00005 0.00015 0.00010 -3.09486 D5 0.83776 -0.00010 -0.00000 0.00000 -0.00000 0.83776 D6 -2.31909 -0.00006 0.00001 0.00016 0.00017 -2.31892 D7 -2.31900 -0.00006 0.00004 -0.00004 -0.00001 -2.31901 D8 0.80734 -0.00003 0.00005 0.00012 0.00017 0.80750 D9 2.01174 0.00002 0.00012 0.00001 0.00014 2.01188 D10 -2.19256 0.00002 0.00012 0.00000 0.00013 -2.19244 D11 -0.08749 0.00002 0.00013 0.00002 0.00014 -0.08735 D12 -1.11466 -0.00002 0.00009 0.00005 0.00014 -1.11452 D13 0.96422 -0.00002 0.00009 0.00005 0.00013 0.96435 D14 3.06930 -0.00002 0.00009 0.00006 0.00015 3.06944 D15 0.03091 0.00002 -0.00002 0.00009 0.00008 0.03099 D16 -3.12358 0.00002 -0.00001 0.00012 0.00010 -3.12347 D17 -3.09479 -0.00002 -0.00003 -0.00007 -0.00010 -3.09489 D18 0.03391 -0.00002 -0.00003 -0.00005 -0.00008 0.03383 D19 0.96390 -0.00002 0.00010 -0.00012 -0.00002 0.96388 D20 3.06900 -0.00002 0.00011 -0.00009 0.00002 3.06901 D21 -1.11498 -0.00002 0.00011 -0.00011 -0.00001 -1.11499 D22 -2.19297 0.00002 0.00012 0.00004 0.00015 -2.19282 D23 -0.08788 0.00002 0.00012 0.00007 0.00019 -0.08769 D24 2.01133 0.00002 0.00012 0.00005 0.00017 2.01150 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.311375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4888 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3348 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5096 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2794 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.516 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2007 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2693 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4283 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2965 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2713 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.2966 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.4261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5173 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2784 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2004 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4855 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.0663 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9357 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9051 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8966 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.3837 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.0673 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9357 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4901 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.3841 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9024 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.893 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.964 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 1.9411 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 1.7672 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -177.3278 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 48.0001 -DE/DX = -0.0001 ! ! D6 D(1,2,3,13) -132.8741 -DE/DX = -0.0001 ! ! D7 D(9,2,3,4) -132.8689 -DE/DX = -0.0001 ! ! D8 D(9,2,3,13) 46.2569 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 115.2643 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -125.6247 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -5.0128 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -63.8652 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 55.2458 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 175.8577 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.7711 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) -178.9677 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -177.3185 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 1.9427 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 55.2275 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 175.8407 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -63.8838 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -125.6481 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) -5.0349 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 115.2406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01843413 RMS(Int)= 0.01030985 Iteration 2 RMS(Cart)= 0.00034400 RMS(Int)= 0.01030917 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.01030917 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01030917 Iteration 1 RMS(Cart)= 0.01126379 RMS(Int)= 0.00629322 Iteration 2 RMS(Cart)= 0.00688032 RMS(Int)= 0.00700122 Iteration 3 RMS(Cart)= 0.00420062 RMS(Int)= 0.00800127 Iteration 4 RMS(Cart)= 0.00256374 RMS(Int)= 0.00875351 Iteration 5 RMS(Cart)= 0.00156438 RMS(Int)= 0.00925190 Iteration 6 RMS(Cart)= 0.00095445 RMS(Int)= 0.00956819 Iteration 7 RMS(Cart)= 0.00058227 RMS(Int)= 0.00976522 Iteration 8 RMS(Cart)= 0.00035520 RMS(Int)= 0.00988683 Iteration 9 RMS(Cart)= 0.00021668 RMS(Int)= 0.00996152 Iteration 10 RMS(Cart)= 0.00013217 RMS(Int)= 0.01000726 Iteration 11 RMS(Cart)= 0.00008063 RMS(Int)= 0.01003523 Iteration 12 RMS(Cart)= 0.00004918 RMS(Int)= 0.01005232 Iteration 13 RMS(Cart)= 0.00003000 RMS(Int)= 0.01006275 Iteration 14 RMS(Cart)= 0.00001830 RMS(Int)= 0.01006912 Iteration 15 RMS(Cart)= 0.00001116 RMS(Int)= 0.01007300 Iteration 16 RMS(Cart)= 0.00000681 RMS(Int)= 0.01007537 Iteration 17 RMS(Cart)= 0.00000415 RMS(Int)= 0.01007682 Iteration 18 RMS(Cart)= 0.00000253 RMS(Int)= 0.01007770 Iteration 19 RMS(Cart)= 0.00000155 RMS(Int)= 0.01007824 Iteration 20 RMS(Cart)= 0.00000094 RMS(Int)= 0.01007857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043198 -0.575229 0.118965 2 6 0 -0.002728 -0.029961 1.336726 3 6 0 1.264455 0.030028 2.116019 4 6 0 2.369511 0.575281 1.602754 5 1 0 2.380703 1.001852 0.607499 6 1 0 3.291593 0.619757 2.171299 7 1 0 -0.966596 -0.619795 -0.447440 8 1 0 0.840002 -1.001747 -0.340021 9 6 0 -1.253083 0.486793 2.006411 10 1 0 -1.502513 -0.098949 2.895882 11 1 0 -1.124419 1.523217 2.333648 12 1 0 -2.104980 0.443836 1.327206 13 6 0 1.230965 -0.486823 3.534003 14 1 0 0.880478 -1.523115 3.566845 15 1 0 2.221546 -0.444257 3.987680 16 1 0 0.550050 0.099112 4.158112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334877 0.000000 3 C 2.462624 1.488841 0.000000 4 C 3.057199 2.462642 1.334874 0.000000 5 H 2.932771 2.697619 2.113311 1.082877 0.000000 6 H 4.094008 3.459942 2.111901 1.084185 1.849646 7 H 1.084189 2.111918 3.459940 4.094034 3.866141 8 H 1.082879 2.113301 2.697564 2.932710 2.699253 9 C 2.480759 1.509603 2.560985 3.646087 3.927676 10 H 3.172966 2.164506 2.877661 4.137552 4.639809 11 H 3.236872 2.159724 2.825543 3.693282 3.941737 12 H 2.597939 2.155003 3.485191 4.484894 4.577194 13 C 3.646065 2.561005 1.509615 2.480741 3.478862 14 H 3.693176 2.825419 2.159766 3.236995 4.169396 15 H 4.484772 3.485196 2.155014 2.597927 3.679971 16 H 4.137801 2.877924 2.164554 3.172858 4.095496 6 7 8 9 10 6 H 0.000000 7 H 5.150385 0.000000 8 H 3.866045 1.849655 0.000000 9 C 4.549610 2.707027 3.478864 0.000000 10 H 4.901532 3.425827 4.095545 1.093832 0.000000 11 H 4.510406 3.514522 4.169281 1.094447 1.757977 12 H 5.465020 2.361483 3.679983 1.090363 1.765878 13 C 2.706967 4.549599 3.927602 3.074404 2.833645 14 H 3.514673 4.510229 3.941709 3.320658 2.856062 15 H 2.361434 5.464921 4.576949 4.106741 3.896136 16 H 3.425574 4.901853 4.639954 2.833973 2.417740 11 12 13 14 15 11 H 0.000000 12 H 1.771860 0.000000 13 C 3.320986 4.106654 0.000000 14 H 3.849744 4.218749 1.094450 0.000000 15 H 4.219272 5.156128 1.090360 1.771863 0.000000 16 H 2.856675 3.896415 1.093837 1.757954 1.765841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7623889 3.0273155 2.1966877 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8144284860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.41D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001112 0.000172 -0.001801 Rot= 1.000000 -0.000014 0.000001 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) = -234.696956773 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796881 0.001052763 -0.000122880 2 6 -0.000902321 -0.004279419 0.000611107 3 6 -0.000139193 0.004275215 0.001075235 4 6 -0.000247387 -0.001052627 -0.000767510 5 1 0.000005368 -0.000334555 -0.000217804 6 1 0.000045676 -0.000059643 0.000002485 7 1 -0.000024578 0.000060430 -0.000037977 8 1 0.000190694 0.000335705 -0.000104198 9 6 0.000221803 0.001075700 -0.000045348 10 1 0.000098294 -0.000032033 -0.000136173 11 1 -0.000070202 0.000031258 0.000090462 12 1 0.000026443 0.000011654 -0.000040774 13 6 -0.000060829 -0.001073399 -0.000215523 14 1 -0.000046242 -0.000030936 0.000101657 15 1 0.000026546 -0.000012096 -0.000045021 16 1 0.000079047 0.000031983 -0.000147738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279419 RMS 0.000971504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330185 RMS 0.000411989 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00628 0.01465 0.01481 0.02855 Eigenvalues --- 0.02894 0.03034 0.03637 0.06578 0.07108 Eigenvalues --- 0.07121 0.07152 0.14140 0.15233 0.15623 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16146 0.16341 0.20660 0.24970 0.24990 Eigenvalues --- 0.30789 0.31407 0.33774 0.34240 0.34437 Eigenvalues --- 0.34442 0.34657 0.34828 0.34912 0.35601 Eigenvalues --- 0.35633 0.35827 0.36506 0.41001 0.57329 Eigenvalues --- 0.584611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36810913D-04 EMin= 3.09293268D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02306004 RMS(Int)= 0.00016519 Iteration 2 RMS(Cart)= 0.00029122 RMS(Int)= 0.00003696 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003696 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00001156 Iteration 4 RMS(Cart)= 0.00000373 RMS(Int)= 0.00001265 Iteration 5 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001338 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001384 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52255 -0.00038 0.00000 -0.00110 -0.00110 2.52146 R2 2.04882 0.00004 0.00000 0.00032 0.00032 2.04914 R3 2.04635 0.00007 0.00000 0.00008 0.00008 2.04643 R4 2.81350 -0.00033 0.00000 0.00120 0.00120 2.81470 R5 2.85274 0.00008 0.00000 -0.00031 -0.00031 2.85242 R6 2.52255 -0.00038 0.00000 -0.00111 -0.00111 2.52144 R7 2.85276 0.00008 0.00000 -0.00026 -0.00026 2.85250 R8 2.04634 0.00007 0.00000 0.00008 0.00008 2.04642 R9 2.04881 0.00004 0.00000 0.00031 0.00031 2.04913 R10 2.06704 -0.00012 0.00000 0.00011 0.00011 2.06715 R11 2.06821 0.00005 0.00000 -0.00026 -0.00026 2.06794 R12 2.06049 0.00000 0.00000 0.00010 0.00010 2.06058 R13 2.06821 0.00005 0.00000 -0.00023 -0.00023 2.06798 R14 2.06048 0.00000 0.00000 0.00010 0.00010 2.06059 R15 2.06705 -0.00012 0.00000 0.00006 0.00006 2.06711 A1 2.11671 0.00005 0.00000 0.00063 0.00062 2.11733 A2 2.12097 -0.00013 0.00000 -0.00116 -0.00116 2.11981 A3 2.04544 0.00008 0.00000 0.00058 0.00058 2.04602 A4 2.11737 -0.00098 0.00000 -0.00338 -0.00347 2.11390 A5 2.11696 0.00092 0.00000 0.00607 0.00598 2.12294 A6 2.04762 0.00010 0.00000 -0.00152 -0.00161 2.04601 A7 2.11740 -0.00098 0.00000 -0.00338 -0.00349 2.11391 A8 2.04764 0.00010 0.00000 -0.00142 -0.00153 2.04611 A9 2.11692 0.00092 0.00000 0.00604 0.00594 2.12286 A10 2.12099 -0.00013 0.00000 -0.00114 -0.00114 2.11985 A11 2.11669 0.00006 0.00000 0.00062 0.00062 2.11731 A12 2.04543 0.00007 0.00000 0.00058 0.00057 2.04601 A13 1.94583 -0.00020 0.00000 0.00001 0.00001 1.94583 A14 1.93846 0.00020 0.00000 -0.00136 -0.00136 1.93710 A15 1.93617 -0.00006 0.00000 0.00049 0.00049 1.93667 A16 1.86584 0.00001 0.00000 0.00008 0.00008 1.86592 A17 1.88313 0.00008 0.00000 -0.00011 -0.00011 1.88302 A18 1.89168 -0.00002 0.00000 0.00092 0.00092 1.89261 A19 1.93850 0.00019 0.00000 -0.00121 -0.00121 1.93729 A20 1.93618 -0.00006 0.00000 0.00051 0.00051 1.93669 A21 1.94588 -0.00020 0.00000 -0.00018 -0.00018 1.94570 A22 1.89169 -0.00002 0.00000 0.00090 0.00090 1.89259 A23 1.86579 0.00001 0.00000 0.00009 0.00009 1.86588 A24 1.88307 0.00008 0.00000 -0.00007 -0.00007 1.88300 D1 3.14013 0.00050 0.00000 0.00980 0.00983 -3.13323 D2 0.05333 -0.00038 0.00000 -0.01626 -0.01628 0.03704 D3 0.01144 0.00011 0.00000 0.00484 0.00487 0.01631 D4 -3.07537 -0.00077 0.00000 -0.02121 -0.02124 -3.09661 D5 0.94247 -0.00133 0.00000 0.00000 0.00001 0.94248 D6 -2.25173 -0.00046 0.00000 0.02666 0.02661 -2.22512 D7 -2.25181 -0.00045 0.00000 0.02530 0.02524 -2.22657 D8 0.83717 0.00042 0.00000 0.05196 0.05184 0.88901 D9 1.99313 0.00034 0.00000 0.01253 0.01257 2.00570 D10 -2.21118 0.00035 0.00000 0.01174 0.01178 -2.19940 D11 -0.10609 0.00042 0.00000 0.01233 0.01237 -0.09372 D12 -1.09579 -0.00047 0.00000 -0.01245 -0.01249 -1.10828 D13 0.98309 -0.00046 0.00000 -0.01325 -0.01329 0.96981 D14 3.08818 -0.00040 0.00000 -0.01265 -0.01270 3.07549 D15 0.01149 0.00011 0.00000 0.00467 0.00470 0.01619 D16 3.14021 0.00050 0.00000 0.01092 0.01095 -3.13203 D17 -3.07540 -0.00077 0.00000 -0.02281 -0.02284 -3.09824 D18 0.05332 -0.00038 0.00000 -0.01656 -0.01659 0.03673 D19 0.98263 -0.00046 0.00000 -0.01412 -0.01417 0.96846 D20 3.08776 -0.00040 0.00000 -0.01346 -0.01350 3.07426 D21 -1.09626 -0.00047 0.00000 -0.01332 -0.01336 -1.10961 D22 -2.21156 0.00035 0.00000 0.01223 0.01227 -2.19928 D23 -0.10643 0.00042 0.00000 0.01290 0.01294 -0.09349 D24 1.99274 0.00034 0.00000 0.01304 0.01308 2.00583 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.064940 0.001800 NO RMS Displacement 0.023054 0.001200 NO Predicted change in Energy=-6.914832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038573 -0.590392 0.130806 2 6 0 -0.007586 -0.037225 1.344641 3 6 0 1.259446 0.038243 2.124045 4 6 0 2.357008 0.590807 1.604091 5 1 0 2.358656 1.014400 0.607457 6 1 0 3.283488 0.639539 2.165408 7 1 0 -0.957593 -0.640134 -0.442568 8 1 0 0.850120 -1.014565 -0.319777 9 6 0 -1.254973 0.503672 2.000275 10 1 0 -1.514290 -0.064626 2.898264 11 1 0 -1.114994 1.543541 2.311062 12 1 0 -2.104793 0.458891 1.318510 13 6 0 1.237227 -0.503681 3.532713 14 1 0 0.895932 -1.543320 3.547580 15 1 0 2.229244 -0.459898 3.983256 16 1 0 0.553469 0.064748 4.169824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334297 0.000000 3 C 2.460292 1.489475 0.000000 4 C 3.050345 2.460293 1.334287 0.000000 5 H 2.923912 2.692295 2.112152 1.082919 0.000000 6 H 4.085147 3.458733 2.111874 1.084351 1.850147 7 H 1.084357 2.111902 3.458752 4.085414 3.851954 8 H 1.082923 2.112140 2.692251 2.923901 2.692980 9 C 2.484254 1.509437 2.560126 3.634688 3.906290 10 H 3.180094 2.164407 2.881598 4.134178 4.627289 11 H 3.235100 2.158506 2.817599 3.669101 3.904933 12 H 2.604017 2.155248 3.484815 4.472877 4.553742 13 C 3.634303 2.560234 1.509477 2.484230 3.481278 14 H 3.668203 2.817375 2.158688 3.235180 4.162429 15 H 4.472293 3.484875 2.155300 2.603984 3.685963 16 H 4.134415 2.882159 2.164328 3.180012 4.104997 6 7 8 9 10 6 H 0.000000 7 H 5.140610 0.000000 8 H 3.851425 1.850163 0.000000 9 C 4.543496 2.713708 3.481249 0.000000 10 H 4.904243 3.435445 4.104705 1.093889 0.000000 11 H 4.492780 3.517911 4.162558 1.094309 1.757966 12 H 5.457421 2.371776 3.685996 1.090414 1.765895 13 C 2.713607 4.542985 3.905449 3.094218 2.857646 14 H 3.517911 4.491389 3.903604 3.348241 2.901261 15 H 2.371659 5.456770 4.552552 4.123161 3.917589 16 H 3.435269 4.904521 4.627033 2.858332 2.430891 11 12 13 14 15 11 H 0.000000 12 H 1.772379 0.000000 13 C 3.349103 4.122904 0.000000 14 H 3.886066 4.240513 1.094327 0.000000 15 H 4.241926 5.170003 1.090415 1.772382 0.000000 16 H 2.902687 3.918124 1.093868 1.757939 1.765867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7523213 3.0151832 2.2091448 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8124857638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.42D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002704 -0.002501 0.004444 Rot= 1.000000 0.000258 0.000006 -0.000462 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697026165 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169178 0.000838799 -0.000348219 2 6 -0.000147467 -0.001723381 0.000454312 3 6 -0.000276508 0.001627854 0.000265002 4 6 0.000258757 -0.000877416 -0.000324168 5 1 -0.000016706 -0.000004431 -0.000000349 6 1 -0.000017953 0.000013383 0.000009521 7 1 0.000002230 0.000007137 0.000016192 8 1 0.000013582 0.000045809 -0.000005767 9 6 0.000017874 -0.000007600 0.000002907 10 1 0.000039055 0.000010563 -0.000022194 11 1 -0.000011624 0.000038676 0.000004827 12 1 -0.000012181 0.000008642 -0.000017583 13 6 -0.000041241 0.000060539 -0.000002687 14 1 0.000008712 -0.000025277 -0.000010125 15 1 0.000019631 -0.000003002 -0.000005450 16 1 -0.000005338 -0.000010294 -0.000016219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723381 RMS 0.000403252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800744 RMS 0.000163413 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 10 out of 61 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= -6.94D-05 DEPred=-6.91D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 9.6547D-01 2.6692D-01 Trust test= 1.00D+00 RLast= 8.90D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00628 0.01440 0.01513 0.02856 Eigenvalues --- 0.02896 0.03019 0.03628 0.06579 0.07115 Eigenvalues --- 0.07120 0.07161 0.14137 0.15232 0.15620 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16145 0.16332 0.20713 0.24992 0.25006 Eigenvalues --- 0.30794 0.31407 0.33753 0.34242 0.34437 Eigenvalues --- 0.34442 0.34689 0.34828 0.34920 0.35601 Eigenvalues --- 0.35633 0.35827 0.36567 0.41069 0.57329 Eigenvalues --- 0.583771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69740513D-07 EMin= 3.08258042D-03 Quartic linear search produced a step of 0.01261. Iteration 1 RMS(Cart)= 0.00140702 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52146 -0.00007 -0.00001 -0.00011 -0.00012 2.52133 R2 2.04914 -0.00001 0.00000 -0.00003 -0.00002 2.04911 R3 2.04643 -0.00000 0.00000 -0.00001 -0.00001 2.04642 R4 2.81470 -0.00006 0.00002 -0.00015 -0.00013 2.81457 R5 2.85242 -0.00002 -0.00000 -0.00008 -0.00008 2.85234 R6 2.52144 -0.00005 -0.00001 -0.00009 -0.00010 2.52134 R7 2.85250 -0.00004 -0.00000 -0.00012 -0.00012 2.85237 R8 2.04642 -0.00000 0.00000 -0.00001 -0.00001 2.04641 R9 2.04913 -0.00001 0.00000 -0.00002 -0.00002 2.04911 R10 2.06715 -0.00003 0.00000 -0.00012 -0.00012 2.06703 R11 2.06794 0.00004 -0.00000 0.00013 0.00013 2.06807 R12 2.06058 0.00002 0.00000 0.00005 0.00005 2.06064 R13 2.06798 0.00002 -0.00000 0.00009 0.00009 2.06807 R14 2.06059 0.00001 0.00000 0.00004 0.00004 2.06063 R15 2.06711 -0.00001 0.00000 -0.00006 -0.00006 2.06705 A1 2.11733 -0.00001 0.00001 -0.00005 -0.00005 2.11729 A2 2.11981 -0.00001 -0.00001 -0.00003 -0.00005 2.11976 A3 2.04602 0.00002 0.00001 0.00009 0.00010 2.04612 A4 2.11390 0.00001 -0.00004 0.00010 0.00006 2.11396 A5 2.12294 0.00002 0.00008 -0.00007 0.00000 2.12294 A6 2.04601 -0.00002 -0.00002 0.00000 -0.00002 2.04599 A7 2.11391 0.00003 -0.00004 0.00014 0.00009 2.11400 A8 2.04611 -0.00005 -0.00002 -0.00011 -0.00013 2.04598 A9 2.12286 0.00002 0.00007 -0.00005 0.00002 2.12289 A10 2.11985 -0.00002 -0.00001 -0.00007 -0.00009 2.11976 A11 2.11731 -0.00000 0.00001 -0.00002 -0.00001 2.11730 A12 2.04601 0.00002 0.00001 0.00009 0.00009 2.04610 A13 1.94583 -0.00004 0.00000 -0.00014 -0.00014 1.94570 A14 1.93710 0.00002 -0.00002 0.00002 0.00001 1.93711 A15 1.93667 0.00000 0.00001 0.00003 0.00004 1.93671 A16 1.86592 0.00001 0.00000 0.00001 0.00001 1.86593 A17 1.88302 0.00002 -0.00000 0.00016 0.00015 1.88317 A18 1.89261 -0.00001 0.00001 -0.00008 -0.00007 1.89253 A19 1.93729 -0.00001 -0.00002 -0.00021 -0.00022 1.93706 A20 1.93669 -0.00001 0.00001 -0.00004 -0.00003 1.93666 A21 1.94570 -0.00000 -0.00000 0.00011 0.00011 1.94580 A22 1.89259 0.00000 0.00001 -0.00007 -0.00006 1.89253 A23 1.86588 0.00001 0.00000 0.00005 0.00006 1.86594 A24 1.88300 0.00002 -0.00000 0.00015 0.00015 1.88315 D1 -3.13323 0.00016 0.00012 0.00053 0.00066 -3.13257 D2 0.03704 -0.00016 -0.00021 -0.00072 -0.00093 0.03612 D3 0.01631 0.00012 0.00006 -0.00059 -0.00053 0.01577 D4 -3.09661 -0.00020 -0.00027 -0.00185 -0.00212 -3.09873 D5 0.94248 -0.00080 0.00000 0.00000 -0.00000 0.94248 D6 -2.22512 -0.00053 0.00034 -0.00078 -0.00045 -2.22557 D7 -2.22657 -0.00049 0.00032 0.00120 0.00152 -2.22505 D8 0.88901 -0.00022 0.00065 0.00042 0.00107 0.89008 D9 2.00570 0.00016 0.00016 0.00243 0.00259 2.00829 D10 -2.19940 0.00016 0.00015 0.00237 0.00252 -2.19688 D11 -0.09372 0.00016 0.00016 0.00230 0.00246 -0.09126 D12 -1.10828 -0.00015 -0.00016 0.00122 0.00106 -1.10722 D13 0.96981 -0.00015 -0.00017 0.00116 0.00099 0.97080 D14 3.07549 -0.00015 -0.00016 0.00109 0.00093 3.07642 D15 0.01619 0.00014 0.00006 -0.00038 -0.00032 0.01587 D16 -3.13203 0.00013 0.00014 -0.00109 -0.00095 -3.13298 D17 -3.09824 -0.00014 -0.00029 0.00045 0.00016 -3.09809 D18 0.03673 -0.00016 -0.00021 -0.00027 -0.00048 0.03625 D19 0.96846 -0.00013 -0.00018 0.00264 0.00246 0.97092 D20 3.07426 -0.00014 -0.00017 0.00239 0.00222 3.07647 D21 -1.10961 -0.00013 -0.00017 0.00263 0.00246 -1.10715 D22 -2.19928 0.00015 0.00015 0.00185 0.00200 -2.19728 D23 -0.09349 0.00014 0.00016 0.00160 0.00176 -0.09172 D24 2.00583 0.00015 0.00016 0.00185 0.00201 2.00784 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004482 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-2.507895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038820 -0.590721 0.130982 2 6 0 -0.007684 -0.037964 1.344928 3 6 0 1.259414 0.037612 2.124081 4 6 0 2.356740 0.590597 1.604216 5 1 0 2.358168 1.014243 0.607609 6 1 0 3.283015 0.640142 2.165782 7 1 0 -0.957851 -0.639948 -0.442396 8 1 0 0.850002 -1.014069 -0.320107 9 6 0 -1.254664 0.504213 2.000177 10 1 0 -1.513426 -0.062461 2.899277 11 1 0 -1.114433 1.544688 2.309052 12 1 0 -2.104855 0.458364 1.318899 13 6 0 1.237267 -0.504234 3.532709 14 1 0 0.898304 -1.544690 3.547128 15 1 0 2.228888 -0.458355 3.983969 16 1 0 0.551722 0.062583 4.169280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334233 0.000000 3 C 2.460215 1.489404 0.000000 4 C 3.050351 2.460248 1.334233 0.000000 5 H 2.923805 2.692217 2.112050 1.082914 0.000000 6 H 4.085343 3.458660 2.111811 1.084341 1.850188 7 H 1.084345 2.111807 3.458635 4.085264 3.851602 8 H 1.082917 2.112049 2.692156 2.923736 2.692447 9 C 2.484160 1.509393 2.560011 3.634074 3.905373 10 H 3.180720 2.164222 2.880899 4.133020 4.626043 11 H 3.234332 2.158522 2.817914 3.668260 3.903234 12 H 2.603887 2.155260 3.484774 4.472664 4.553406 13 C 3.634230 2.560019 1.509411 2.484142 3.481149 14 H 3.668558 2.817928 2.158505 3.234408 4.161744 15 H 4.472754 3.484755 2.155237 2.603818 3.685792 16 H 4.133207 2.880973 2.164322 3.180636 4.105411 6 7 8 9 10 6 H 0.000000 7 H 5.140639 0.000000 8 H 3.851702 1.850204 0.000000 9 C 4.542734 2.713552 3.481166 0.000000 10 H 4.902806 3.436412 4.105579 1.093827 0.000000 11 H 4.491801 3.516762 4.161577 1.094375 1.757979 12 H 5.457050 2.371511 3.685862 1.090443 1.765967 13 C 2.713516 4.542953 3.905649 3.094405 2.857046 14 H 3.516881 4.492234 3.903767 3.350572 2.903989 15 H 2.371430 5.457196 4.553593 4.122754 3.916401 16 H 3.436210 4.903051 4.626310 2.857109 2.427628 11 12 13 14 15 11 H 0.000000 12 H 1.772410 0.000000 13 C 3.350510 4.122782 0.000000 14 H 3.889499 4.242191 1.094373 0.000000 15 H 4.242089 5.169554 1.090436 1.772402 0.000000 16 H 2.903990 3.916467 1.093836 1.757987 1.765957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7526847 3.0150445 2.2095410 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8199494000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.42D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000119 -0.000368 0.000125 Rot= 1.000000 0.000010 -0.000008 0.000046 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) = -234.697026402 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176686 0.000848519 -0.000407816 2 6 -0.000137734 -0.001610328 0.000394148 3 6 -0.000311826 0.001641942 0.000329232 4 6 0.000275451 -0.000831094 -0.000340408 5 1 -0.000002780 -0.000007123 -0.000006110 6 1 -0.000005061 -0.000003713 -0.000001068 7 1 0.000000016 -0.000004155 0.000007192 8 1 0.000001790 -0.000007855 0.000006843 9 6 -0.000005787 -0.000019565 0.000017838 10 1 -0.000001339 0.000005509 0.000005546 11 1 0.000000273 -0.000002254 -0.000005205 12 1 0.000002697 0.000004033 -0.000002890 13 6 -0.000000594 -0.000001840 0.000005322 14 1 0.000005927 -0.000002684 0.000005022 15 1 0.000003359 -0.000005776 -0.000000315 16 1 -0.000001078 -0.000003617 -0.000007331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641942 RMS 0.000394505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791694 RMS 0.000160073 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 10 out of 61 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= -2.37D-07 DEPred=-2.51D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 7.84D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00266 0.00627 0.01482 0.01623 0.02834 Eigenvalues --- 0.02897 0.03332 0.03653 0.06530 0.07116 Eigenvalues --- 0.07134 0.07183 0.13974 0.15227 0.15523 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16127 Eigenvalues --- 0.16232 0.16502 0.20723 0.24988 0.25088 Eigenvalues --- 0.30901 0.31421 0.33621 0.34252 0.34438 Eigenvalues --- 0.34488 0.34658 0.34830 0.34891 0.35601 Eigenvalues --- 0.35617 0.35827 0.36442 0.41065 0.57333 Eigenvalues --- 0.587041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.58027166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19015 -0.19015 Iteration 1 RMS(Cart)= 0.00039159 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52133 0.00001 -0.00002 0.00002 -0.00000 2.52133 R2 2.04911 -0.00000 -0.00000 -0.00000 -0.00001 2.04911 R3 2.04642 0.00000 -0.00000 0.00001 0.00000 2.04642 R4 2.81457 0.00000 -0.00003 0.00003 0.00000 2.81457 R5 2.85234 0.00000 -0.00002 0.00002 0.00000 2.85234 R6 2.52134 0.00001 -0.00002 0.00002 -0.00000 2.52133 R7 2.85237 0.00001 -0.00002 0.00004 0.00001 2.85239 R8 2.04641 0.00000 -0.00000 0.00001 0.00000 2.04642 R9 2.04911 -0.00000 -0.00000 -0.00001 -0.00001 2.04910 R10 2.06703 0.00000 -0.00002 0.00001 -0.00001 2.06703 R11 2.06807 -0.00000 0.00002 -0.00002 0.00000 2.06807 R12 2.06064 -0.00000 0.00001 -0.00001 0.00000 2.06064 R13 2.06807 0.00000 0.00002 -0.00000 0.00001 2.06808 R14 2.06063 0.00000 0.00001 0.00000 0.00001 2.06064 R15 2.06705 -0.00001 -0.00001 -0.00001 -0.00002 2.06703 A1 2.11729 -0.00000 -0.00001 0.00000 -0.00001 2.11728 A2 2.11976 -0.00000 -0.00001 -0.00001 -0.00002 2.11973 A3 2.04612 0.00001 0.00002 0.00001 0.00003 2.04615 A4 2.11396 0.00001 0.00001 0.00003 0.00004 2.11399 A5 2.12294 0.00001 0.00000 0.00000 0.00000 2.12294 A6 2.04599 -0.00001 -0.00000 -0.00004 -0.00004 2.04595 A7 2.11400 0.00000 0.00002 -0.00001 0.00001 2.11402 A8 2.04598 -0.00001 -0.00002 0.00001 -0.00001 2.04597 A9 2.12289 0.00001 0.00000 0.00001 0.00001 2.12290 A10 2.11976 -0.00000 -0.00002 0.00000 -0.00001 2.11975 A11 2.11730 -0.00000 -0.00000 -0.00001 -0.00002 2.11728 A12 2.04610 0.00001 0.00002 0.00001 0.00003 2.04614 A13 1.94570 0.00001 -0.00003 0.00012 0.00010 1.94579 A14 1.93711 -0.00001 0.00000 -0.00008 -0.00008 1.93702 A15 1.93671 -0.00000 0.00001 -0.00003 -0.00002 1.93669 A16 1.86593 -0.00000 0.00000 -0.00001 -0.00000 1.86593 A17 1.88317 0.00000 0.00003 0.00003 0.00006 1.88323 A18 1.89253 -0.00000 -0.00001 -0.00004 -0.00005 1.89248 A19 1.93706 0.00001 -0.00004 0.00003 -0.00001 1.93705 A20 1.93666 0.00000 -0.00001 0.00003 0.00002 1.93668 A21 1.94580 -0.00001 0.00002 -0.00003 -0.00001 1.94580 A22 1.89253 -0.00001 -0.00001 -0.00005 -0.00006 1.89247 A23 1.86594 -0.00000 0.00001 -0.00002 -0.00000 1.86593 A24 1.88315 0.00000 0.00003 0.00003 0.00006 1.88321 D1 -3.13257 0.00014 0.00013 -0.00040 -0.00027 -3.13284 D2 0.03612 -0.00015 -0.00018 0.00004 -0.00014 0.03598 D3 0.01577 0.00015 -0.00010 0.00015 0.00005 0.01582 D4 -3.09873 -0.00014 -0.00040 0.00059 0.00018 -3.09854 D5 0.94248 -0.00079 -0.00000 0.00000 -0.00000 0.94248 D6 -2.22557 -0.00050 -0.00009 0.00050 0.00041 -2.22516 D7 -2.22505 -0.00051 0.00029 -0.00042 -0.00013 -2.22518 D8 0.89008 -0.00022 0.00020 0.00008 0.00028 0.89037 D9 2.00829 0.00014 0.00049 -0.00002 0.00047 2.00876 D10 -2.19688 0.00014 0.00048 -0.00000 0.00047 -2.19640 D11 -0.09126 0.00014 0.00047 -0.00013 0.00034 -0.09092 D12 -1.10722 -0.00014 0.00020 0.00040 0.00060 -1.10662 D13 0.97080 -0.00014 0.00019 0.00042 0.00060 0.97140 D14 3.07642 -0.00014 0.00018 0.00029 0.00047 3.07689 D15 0.01587 0.00014 -0.00006 -0.00002 -0.00008 0.01579 D16 -3.13298 0.00015 -0.00018 0.00039 0.00021 -3.13277 D17 -3.09809 -0.00016 0.00003 -0.00055 -0.00052 -3.09860 D18 0.03625 -0.00015 -0.00009 -0.00013 -0.00022 0.03603 D19 0.97092 -0.00014 0.00047 -0.00006 0.00041 0.97132 D20 3.07647 -0.00015 0.00042 -0.00009 0.00034 3.07681 D21 -1.10715 -0.00014 0.00047 -0.00005 0.00042 -1.10673 D22 -2.19728 0.00015 0.00038 0.00044 0.00082 -2.19646 D23 -0.09172 0.00014 0.00034 0.00042 0.00075 -0.09097 D24 2.00784 0.00015 0.00038 0.00046 0.00084 2.00868 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.982692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4894 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3342 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3117 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4531 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1208 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6353 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1235 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.2261 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.6325 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4535 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3122 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2331 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4802 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.988 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9652 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.91 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8979 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4342 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.9856 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9625 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4864 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4341 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9103 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8967 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.4829 -DE/DX = 0.0001 ! ! D2 D(7,1,2,9) 2.0694 -DE/DX = -0.0002 ! ! D3 D(8,1,2,3) 0.9037 -DE/DX = 0.0002 ! ! D4 D(8,1,2,9) -177.544 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) 54.0001 -DE/DX = -0.0008 ! ! D6 D(1,2,3,13) -127.5158 -DE/DX = -0.0005 ! ! D7 D(9,2,3,4) -127.4861 -DE/DX = -0.0005 ! ! D8 D(9,2,3,13) 50.9979 -DE/DX = -0.0002 ! ! D9 D(1,2,9,10) 115.0663 -DE/DX = 0.0001 ! ! D10 D(1,2,9,11) -125.8719 -DE/DX = 0.0001 ! ! D11 D(1,2,9,12) -5.2288 -DE/DX = 0.0001 ! ! D12 D(3,2,9,10) -63.4392 -DE/DX = -0.0001 ! ! D13 D(3,2,9,11) 55.6225 -DE/DX = -0.0001 ! ! D14 D(3,2,9,12) 176.2657 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 0.9095 -DE/DX = 0.0001 ! ! D16 D(2,3,4,6) -179.5063 -DE/DX = 0.0002 ! ! D17 D(13,3,4,5) -177.5073 -DE/DX = -0.0002 ! ! D18 D(13,3,4,6) 2.077 -DE/DX = -0.0001 ! ! D19 D(2,3,13,14) 55.6294 -DE/DX = -0.0001 ! ! D20 D(2,3,13,15) 176.2689 -DE/DX = -0.0001 ! ! D21 D(2,3,13,16) -63.4351 -DE/DX = -0.0001 ! ! D22 D(4,3,13,14) -125.8948 -DE/DX = 0.0001 ! ! D23 D(4,3,13,15) -5.2553 -DE/DX = 0.0001 ! ! D24 D(4,3,13,16) 115.0407 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01849998 RMS(Int)= 0.01031466 Iteration 2 RMS(Cart)= 0.00034146 RMS(Int)= 0.01031399 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.01031399 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01031399 Iteration 1 RMS(Cart)= 0.01131459 RMS(Int)= 0.00630158 Iteration 2 RMS(Cart)= 0.00691724 RMS(Int)= 0.00701008 Iteration 3 RMS(Cart)= 0.00422642 RMS(Int)= 0.00801196 Iteration 4 RMS(Cart)= 0.00258134 RMS(Int)= 0.00876629 Iteration 5 RMS(Cart)= 0.00157621 RMS(Int)= 0.00926646 Iteration 6 RMS(Cart)= 0.00096231 RMS(Int)= 0.00958411 Iteration 7 RMS(Cart)= 0.00058746 RMS(Int)= 0.00978213 Iteration 8 RMS(Cart)= 0.00035861 RMS(Int)= 0.00990443 Iteration 9 RMS(Cart)= 0.00021890 RMS(Int)= 0.00997960 Iteration 10 RMS(Cart)= 0.00013361 RMS(Int)= 0.01002567 Iteration 11 RMS(Cart)= 0.00008156 RMS(Int)= 0.01005386 Iteration 12 RMS(Cart)= 0.00004978 RMS(Int)= 0.01007109 Iteration 13 RMS(Cart)= 0.00003039 RMS(Int)= 0.01008161 Iteration 14 RMS(Cart)= 0.00001855 RMS(Int)= 0.01008804 Iteration 15 RMS(Cart)= 0.00001132 RMS(Int)= 0.01009197 Iteration 16 RMS(Cart)= 0.00000691 RMS(Int)= 0.01009436 Iteration 17 RMS(Cart)= 0.00000422 RMS(Int)= 0.01009583 Iteration 18 RMS(Cart)= 0.00000257 RMS(Int)= 0.01009672 Iteration 19 RMS(Cart)= 0.00000157 RMS(Int)= 0.01009726 Iteration 20 RMS(Cart)= 0.00000096 RMS(Int)= 0.01009760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053467 -0.629788 0.146143 2 6 0 -0.003475 -0.030869 1.337463 3 6 0 1.264136 0.030900 2.117011 4 6 0 2.349878 0.629822 1.624160 5 1 0 2.346684 1.086741 0.642302 6 1 0 3.270854 0.684527 2.193902 7 1 0 -0.977455 -0.684565 -0.418703 8 1 0 0.824238 -1.086716 -0.293957 9 6 0 -1.242659 0.535757 1.986842 10 1 0 -1.500136 -0.007400 2.900735 11 1 0 -1.093141 1.582288 2.269944 12 1 0 -2.097169 0.479923 1.311728 13 6 0 1.243737 -0.535766 3.515896 14 1 0 0.923580 -1.582286 3.510214 15 1 0 2.231790 -0.479989 3.973843 16 1 0 0.544393 0.007423 4.158065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334334 0.000000 3 C 2.461079 1.489412 0.000000 4 C 3.089858 2.461092 1.334333 0.000000 5 H 2.992218 2.693612 2.112221 1.082973 0.000000 6 H 4.119691 3.459264 2.111885 1.084341 1.850224 7 H 1.084345 2.111889 3.459258 4.119714 3.913202 8 H 1.082976 2.112215 2.693575 2.992199 2.813954 9 C 2.482105 1.509416 2.560439 3.612023 3.872306 10 H 3.173010 2.164340 2.873481 4.105886 4.593004 11 H 3.238014 2.158511 2.826119 3.630235 3.837601 12 H 2.601300 2.155256 3.485467 4.460528 4.534775 13 C 3.612037 2.560475 1.509439 2.482097 3.479449 14 H 3.630268 2.826159 2.158555 3.238046 4.168195 15 H 4.460508 3.485487 2.155270 2.601275 3.683342 16 H 4.105970 2.873573 2.164366 3.172984 4.095579 6 7 8 9 10 6 H 0.000000 7 H 5.171871 0.000000 8 H 3.913142 1.850239 0.000000 9 C 4.520709 2.710381 3.479443 0.000000 10 H 4.872445 3.427888 4.095570 1.093853 0.000000 11 H 4.456031 3.518640 4.168155 1.094408 1.758024 12 H 5.443874 2.367315 3.683368 1.090451 1.766034 13 C 2.710347 4.520719 3.872274 3.109395 2.861195 14 H 3.518637 4.456032 3.837600 3.391071 2.954003 15 H 2.367264 5.443856 4.534693 4.129372 3.911800 16 H 3.427826 4.872542 4.593033 2.861276 2.400249 11 12 13 14 15 11 H 0.000000 12 H 1.772416 0.000000 13 C 3.391099 4.129363 0.000000 14 H 3.952210 4.267432 1.094412 0.000000 15 H 4.267485 5.171864 1.090447 1.772407 0.000000 16 H 2.954101 3.911872 1.093855 1.758030 1.766018 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7576378 2.9671391 2.2351727 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7356822107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.57D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001221 0.000304 -0.001970 Rot= 1.000000 -0.000022 0.000001 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) = -234.696662210 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950087 0.001679616 -0.000513530 2 6 -0.001236845 -0.005601735 0.000944731 3 6 -0.000284947 0.005593265 0.001530378 4 6 0.000031369 -0.001682470 -0.001082192 5 1 0.000062323 -0.000301516 -0.000206838 6 1 0.000033097 -0.000050794 -0.000017021 7 1 -0.000000758 0.000053277 -0.000035664 8 1 0.000153328 0.000303872 -0.000148919 9 6 0.000277732 0.001146933 -0.000057810 10 1 0.000108078 -0.000023916 -0.000112852 11 1 -0.000088677 0.000026927 0.000088109 12 1 0.000030410 0.000005673 -0.000038263 13 6 -0.000074385 -0.001144339 -0.000271485 14 1 -0.000035429 -0.000026493 0.000116076 15 1 0.000021358 -0.000004095 -0.000046690 16 1 0.000053259 0.000025794 -0.000148029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005601735 RMS 0.001280100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910653 RMS 0.000482815 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00627 0.01480 0.01628 0.02834 Eigenvalues --- 0.02897 0.03332 0.03653 0.06529 0.07116 Eigenvalues --- 0.07133 0.07184 0.13974 0.15227 0.15523 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16127 Eigenvalues --- 0.16232 0.16503 0.20676 0.24955 0.25054 Eigenvalues --- 0.30883 0.31421 0.33618 0.34250 0.34438 Eigenvalues --- 0.34488 0.34647 0.34830 0.34891 0.35601 Eigenvalues --- 0.35617 0.35827 0.36412 0.41023 0.57333 Eigenvalues --- 0.587021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53214484D-04 EMin= 2.66362927D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02729260 RMS(Int)= 0.00026202 Iteration 2 RMS(Cart)= 0.00038095 RMS(Int)= 0.00004472 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004472 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00001032 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00001312 Iteration 4 RMS(Cart)= 0.00000425 RMS(Int)= 0.00001436 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.00001518 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001571 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52152 -0.00033 0.00000 -0.00131 -0.00131 2.52021 R2 2.04912 0.00002 0.00000 0.00020 0.00020 2.04932 R3 2.04653 0.00006 0.00000 0.00012 0.00012 2.04665 R4 2.81458 -0.00013 0.00000 0.00174 0.00174 2.81632 R5 2.85238 0.00011 0.00000 -0.00031 -0.00031 2.85207 R6 2.52152 -0.00033 0.00000 -0.00131 -0.00131 2.52021 R7 2.85243 0.00011 0.00000 -0.00027 -0.00027 2.85216 R8 2.04652 0.00006 0.00000 0.00012 0.00012 2.04665 R9 2.04911 0.00002 0.00000 0.00020 0.00020 2.04931 R10 2.06708 -0.00011 0.00000 -0.00009 -0.00009 2.06699 R11 2.06813 0.00004 0.00000 -0.00011 -0.00011 2.06802 R12 2.06065 -0.00000 0.00000 0.00019 0.00019 2.06084 R13 2.06814 0.00004 0.00000 -0.00006 -0.00006 2.06808 R14 2.06065 -0.00000 0.00000 0.00021 0.00021 2.06086 R15 2.06709 -0.00011 0.00000 -0.00016 -0.00016 2.06693 A1 2.11727 0.00003 0.00000 0.00044 0.00044 2.11771 A2 2.11980 -0.00006 0.00000 -0.00095 -0.00096 2.11885 A3 2.04609 0.00003 0.00000 0.00054 0.00053 2.04663 A4 2.11507 -0.00075 0.00000 -0.00238 -0.00250 2.11257 A5 2.11981 0.00095 0.00000 0.00634 0.00623 2.12604 A6 2.04651 -0.00013 0.00000 -0.00237 -0.00249 2.04402 A7 2.11509 -0.00075 0.00000 -0.00251 -0.00265 2.11245 A8 2.04653 -0.00013 0.00000 -0.00224 -0.00238 2.04415 A9 2.11977 0.00095 0.00000 0.00644 0.00631 2.12608 A10 2.11982 -0.00006 0.00000 -0.00093 -0.00094 2.11888 A11 2.11727 0.00003 0.00000 0.00043 0.00042 2.11769 A12 2.04608 0.00003 0.00000 0.00054 0.00054 2.04662 A13 1.94580 -0.00020 0.00000 0.00055 0.00055 1.94635 A14 1.93703 0.00022 0.00000 -0.00190 -0.00190 1.93513 A15 1.93666 -0.00006 0.00000 0.00051 0.00051 1.93718 A16 1.86593 -0.00001 0.00000 -0.00010 -0.00010 1.86583 A17 1.88323 0.00008 0.00000 0.00050 0.00050 1.88373 A18 1.89249 -0.00003 0.00000 0.00048 0.00048 1.89298 A19 1.93706 0.00021 0.00000 -0.00163 -0.00163 1.93543 A20 1.93666 -0.00006 0.00000 0.00070 0.00070 1.93736 A21 1.94581 -0.00020 0.00000 0.00005 0.00005 1.94586 A22 1.89248 -0.00003 0.00000 0.00042 0.00042 1.89289 A23 1.86593 -0.00001 0.00000 -0.00003 -0.00003 1.86590 A24 1.88321 0.00008 0.00000 0.00053 0.00053 1.88374 D1 3.13086 0.00061 0.00000 0.00942 0.00946 3.14032 D2 0.05545 -0.00050 0.00000 -0.01960 -0.01963 0.03582 D3 -0.00366 0.00024 0.00000 0.00535 0.00539 0.00172 D4 -3.07907 -0.00088 0.00000 -0.02367 -0.02370 -3.10278 D5 1.04719 -0.00191 0.00000 0.00000 0.00001 1.04720 D6 -2.15788 -0.00080 0.00000 0.02997 0.02990 -2.12798 D7 -2.15790 -0.00080 0.00000 0.02816 0.02810 -2.12980 D8 0.92021 0.00031 0.00000 0.05813 0.05799 0.97820 D9 1.99001 0.00047 0.00000 0.02341 0.02345 2.01346 D10 -2.21514 0.00048 0.00000 0.02238 0.02242 -2.19272 D11 -0.10966 0.00054 0.00000 0.02206 0.02210 -0.08755 D12 -1.08790 -0.00057 0.00000 -0.00449 -0.00453 -1.09243 D13 0.99014 -0.00057 0.00000 -0.00552 -0.00556 0.98458 D14 3.09562 -0.00050 0.00000 -0.00584 -0.00588 3.08974 D15 -0.00369 0.00024 0.00000 0.00457 0.00461 0.00092 D16 3.13093 0.00061 0.00000 0.01114 0.01118 -3.14107 D17 -3.07913 -0.00087 0.00000 -0.02632 -0.02636 -3.10549 D18 0.05550 -0.00050 0.00000 -0.01976 -0.01980 0.03570 D19 0.99006 -0.00057 0.00000 -0.00529 -0.00533 0.98473 D20 3.09555 -0.00050 0.00000 -0.00539 -0.00543 3.09011 D21 -1.08800 -0.00057 0.00000 -0.00421 -0.00425 -1.09225 D22 -2.21519 0.00048 0.00000 0.02442 0.02446 -2.19073 D23 -0.10971 0.00054 0.00000 0.02432 0.02436 -0.08535 D24 1.98993 0.00047 0.00000 0.02550 0.02554 2.01547 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.088426 0.001800 NO RMS Displacement 0.027302 0.001200 NO Predicted change in Energy=-7.782939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050244 -0.645057 0.159613 2 6 0 -0.009124 -0.038243 1.346492 3 6 0 1.258506 0.039533 2.126338 4 6 0 2.336610 0.645634 1.627412 5 1 0 2.324551 1.099305 0.644045 6 1 0 3.261594 0.704649 2.190395 7 1 0 -0.970245 -0.705457 -0.411342 8 1 0 0.832545 -1.100030 -0.272424 9 6 0 -1.243772 0.555541 1.979660 10 1 0 -1.507272 0.038635 2.906905 11 1 0 -1.083105 1.607192 2.236215 12 1 0 -2.098199 0.491330 1.305022 13 6 0 1.250636 -0.555476 3.513378 14 1 0 0.950004 -1.607373 3.485093 15 1 0 2.237941 -0.490814 3.972034 16 1 0 0.541359 -0.039370 4.166754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333639 0.000000 3 C 2.459572 1.490334 0.000000 4 C 3.085027 2.459486 1.333640 0.000000 5 H 2.986156 2.689514 2.111105 1.083039 0.000000 6 H 4.112669 3.458562 2.111597 1.084448 1.850676 7 H 1.084453 2.111612 3.458635 4.113058 3.902139 8 H 1.083039 2.111087 2.689629 2.986458 2.811240 9 C 2.485661 1.509251 2.559135 3.598796 3.848698 10 H 3.184019 2.164543 2.873815 4.096459 4.574760 11 H 3.232909 2.156965 2.820065 3.604121 3.795402 12 H 2.607193 2.155551 3.485132 4.449188 4.513008 13 C 3.598340 2.559281 1.509297 2.485734 3.482050 14 H 3.603521 2.820587 2.157241 3.232599 4.157769 15 H 4.449060 3.485340 2.155726 2.607394 3.689375 16 H 4.095611 2.873484 2.164214 3.184402 4.109238 6 7 8 9 10 6 H 0.000000 7 H 5.163902 0.000000 8 H 3.901617 1.850686 0.000000 9 C 4.512756 2.716950 3.481938 0.000000 10 H 4.868166 3.442794 4.108459 1.093804 0.000000 11 H 4.437690 3.517191 4.158369 1.094351 1.757872 12 H 5.436613 2.377075 3.689177 1.090552 1.766396 13 C 2.717011 4.512009 3.847549 3.131888 2.885625 14 H 3.516409 4.436554 3.793432 3.428875 3.013611 15 H 2.377232 5.436222 4.512395 4.145689 3.929560 16 H 3.443724 4.866988 4.573411 2.885133 2.406282 11 12 13 14 15 11 H 0.000000 12 H 1.772761 0.000000 13 C 3.428502 4.145761 0.000000 14 H 4.003331 4.295208 1.094379 0.000000 15 H 4.294653 5.184561 1.090559 1.772737 0.000000 16 H 3.012811 3.929175 1.093773 1.757921 1.766383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7474975 2.9512602 2.2500751 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7257764530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.58D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.003173 -0.001443 0.005207 Rot= 1.000000 0.000165 0.000003 -0.000322 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696739681 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362717 0.001320052 -0.000699302 2 6 -0.000366437 -0.002742952 0.000840212 3 6 -0.000483359 0.002612069 0.000583001 4 6 0.000506722 -0.001418650 -0.000665351 5 1 0.000004282 0.000053328 0.000038683 6 1 0.000004942 0.000020981 -0.000002949 7 1 0.000008726 0.000020184 -0.000018780 8 1 -0.000020943 0.000016684 -0.000025962 9 6 0.000004864 0.000118173 -0.000087174 10 1 0.000018071 -0.000020131 0.000000316 11 1 -0.000015229 -0.000010963 0.000014983 12 1 -0.000006082 -0.000014860 0.000025239 13 6 0.000028389 -0.000020075 -0.000020714 14 1 -0.000009840 0.000037143 -0.000014415 15 1 -0.000021143 0.000026931 -0.000004277 16 1 -0.000015682 0.000002088 0.000036487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742952 RMS 0.000659428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311089 RMS 0.000266353 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.75D-05 DEPred=-7.78D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 9.6547D-01 3.1486D-01 Trust test= 9.95D-01 RLast= 1.05D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00627 0.01452 0.01640 0.02852 Eigenvalues --- 0.02904 0.03339 0.03649 0.06524 0.07123 Eigenvalues --- 0.07131 0.07194 0.13976 0.15229 0.15525 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16129 Eigenvalues --- 0.16240 0.16491 0.20743 0.24983 0.25083 Eigenvalues --- 0.30902 0.31421 0.33631 0.34251 0.34438 Eigenvalues --- 0.34488 0.34683 0.34830 0.34890 0.35601 Eigenvalues --- 0.35617 0.35827 0.36442 0.41182 0.57333 Eigenvalues --- 0.587571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.15843509D-07 EMin= 2.66075063D-03 Quartic linear search produced a step of 0.00933. Iteration 1 RMS(Cart)= 0.00099971 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000051 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52021 0.00003 -0.00001 0.00006 0.00005 2.52027 R2 2.04932 0.00000 0.00000 0.00001 0.00001 2.04933 R3 2.04665 -0.00001 0.00000 -0.00001 -0.00001 2.04664 R4 2.81632 0.00005 0.00002 0.00012 0.00014 2.81646 R5 2.85207 0.00001 -0.00000 0.00006 0.00006 2.85213 R6 2.52021 0.00004 -0.00001 0.00007 0.00006 2.52027 R7 2.85216 -0.00002 -0.00000 -0.00001 -0.00001 2.85215 R8 2.04665 -0.00001 0.00000 -0.00002 -0.00001 2.04663 R9 2.04931 0.00000 0.00000 0.00001 0.00001 2.04932 R10 2.06699 0.00000 -0.00000 0.00005 0.00005 2.06704 R11 2.06802 -0.00001 -0.00000 -0.00006 -0.00006 2.06797 R12 2.06084 -0.00001 0.00000 -0.00004 -0.00004 2.06081 R13 2.06808 -0.00003 -0.00000 -0.00011 -0.00011 2.06796 R14 2.06086 -0.00002 0.00000 -0.00006 -0.00006 2.06080 R15 2.06693 0.00003 -0.00000 0.00011 0.00011 2.06704 A1 2.11771 -0.00001 0.00000 -0.00002 -0.00001 2.11770 A2 2.11885 0.00003 -0.00001 0.00019 0.00018 2.11903 A3 2.04663 -0.00002 0.00000 -0.00017 -0.00017 2.04646 A4 2.11257 0.00001 -0.00002 0.00006 0.00004 2.11261 A5 2.12604 0.00001 0.00006 -0.00004 0.00001 2.12605 A6 2.04402 -0.00001 -0.00002 0.00003 0.00001 2.04402 A7 2.11245 0.00005 -0.00002 0.00016 0.00013 2.11258 A8 2.04415 -0.00005 -0.00002 -0.00009 -0.00012 2.04403 A9 2.12608 0.00001 0.00006 -0.00009 -0.00003 2.12605 A10 2.11888 0.00002 -0.00001 0.00015 0.00014 2.11902 A11 2.11769 0.00000 0.00000 0.00003 0.00004 2.11773 A12 2.04662 -0.00003 0.00001 -0.00018 -0.00018 2.04644 A13 1.94635 -0.00006 0.00001 -0.00034 -0.00033 1.94602 A14 1.93513 0.00004 -0.00002 0.00023 0.00021 1.93534 A15 1.93718 0.00003 0.00000 0.00018 0.00019 1.93736 A16 1.86583 0.00000 -0.00000 -0.00009 -0.00010 1.86573 A17 1.88373 -0.00000 0.00000 -0.00016 -0.00015 1.88358 A18 1.89298 -0.00000 0.00000 0.00018 0.00018 1.89316 A19 1.93543 -0.00003 -0.00002 -0.00012 -0.00013 1.93530 A20 1.93736 -0.00001 0.00001 -0.00000 0.00000 1.93736 A21 1.94586 0.00003 0.00000 0.00015 0.00015 1.94601 A22 1.89289 0.00003 0.00000 0.00025 0.00025 1.89315 A23 1.86590 -0.00001 -0.00000 -0.00013 -0.00013 1.86577 A24 1.88374 -0.00002 0.00000 -0.00015 -0.00014 1.88360 D1 3.14032 0.00029 0.00009 0.00157 0.00166 -3.14121 D2 0.03582 -0.00023 -0.00018 -0.00010 -0.00028 0.03553 D3 0.00172 0.00024 0.00005 0.00057 0.00062 0.00234 D4 -3.10278 -0.00028 -0.00022 -0.00110 -0.00132 -3.10410 D5 1.04720 -0.00131 0.00000 0.00000 -0.00000 1.04720 D6 -2.12798 -0.00086 0.00028 -0.00069 -0.00041 -2.12839 D7 -2.12980 -0.00081 0.00026 0.00159 0.00185 -2.12795 D8 0.97820 -0.00036 0.00054 0.00090 0.00144 0.97964 D9 2.01346 0.00025 0.00022 0.00156 0.00178 2.01524 D10 -2.19272 0.00024 0.00021 0.00137 0.00158 -2.19114 D11 -0.08755 0.00027 0.00021 0.00186 0.00207 -0.08548 D12 -1.09243 -0.00025 -0.00004 -0.00005 -0.00009 -1.09252 D13 0.98458 -0.00026 -0.00005 -0.00024 -0.00029 0.98429 D14 3.08974 -0.00023 -0.00005 0.00026 0.00020 3.08995 D15 0.00092 0.00029 0.00004 0.00137 0.00142 0.00233 D16 -3.14107 0.00022 0.00010 -0.00071 -0.00060 3.14151 D17 -3.10549 -0.00018 -0.00025 0.00210 0.00185 -3.10365 D18 0.03570 -0.00025 -0.00018 0.00001 -0.00017 0.03553 D19 0.98473 -0.00023 -0.00005 0.00083 0.00078 0.98551 D20 3.09011 -0.00022 -0.00005 0.00106 0.00101 3.09112 D21 -1.09225 -0.00023 -0.00004 0.00097 0.00093 -1.09132 D22 -2.19073 0.00023 0.00023 0.00013 0.00036 -2.19037 D23 -0.08535 0.00024 0.00023 0.00037 0.00060 -0.08475 D24 2.01547 0.00023 0.00024 0.00028 0.00052 2.01599 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-3.264570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050505 -0.645762 0.159721 2 6 0 -0.009310 -0.039228 1.346771 3 6 0 1.258536 0.038895 2.126373 4 6 0 2.336378 0.645557 1.627481 5 1 0 2.323782 1.100683 0.644802 6 1 0 3.261264 0.705255 2.190568 7 1 0 -0.970302 -0.705054 -0.411685 8 1 0 0.832117 -1.100802 -0.272571 9 6 0 -1.243574 0.556071 1.979334 10 1 0 -1.506998 0.040244 2.907229 11 1 0 -1.082421 1.607877 2.234819 12 1 0 -2.098277 0.491339 1.305130 13 6 0 1.250922 -0.556025 3.513447 14 1 0 0.951223 -1.608122 3.485034 15 1 0 2.237995 -0.490254 3.972368 16 1 0 0.540956 -0.040674 4.166767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333667 0.000000 3 C 2.459688 1.490408 0.000000 4 C 3.085293 2.459671 1.333670 0.000000 5 H 2.987073 2.689883 2.111207 1.083031 0.000000 6 H 4.113076 3.458742 2.111652 1.084456 1.850576 7 H 1.084457 2.111633 3.458745 4.112965 3.902286 8 H 1.083033 2.111210 2.689922 2.987101 2.813036 9 C 2.485721 1.509280 2.559228 3.598314 3.847545 10 H 3.184459 2.164351 2.873659 4.095815 4.573618 11 H 3.232610 2.157117 2.820203 3.603208 3.793101 12 H 2.607361 2.155695 3.485304 4.449029 4.512420 13 C 3.598506 2.559248 1.509292 2.485736 3.482073 14 H 3.603790 2.820677 2.157096 3.232371 4.157939 15 H 4.449460 3.485335 2.155698 2.607344 3.689327 16 H 4.095410 2.873182 2.164361 3.184718 4.109185 6 7 8 9 10 6 H 0.000000 7 H 5.163994 0.000000 8 H 3.902519 1.850590 0.000000 9 C 4.512254 2.716999 3.482069 0.000000 10 H 4.867459 3.443646 4.109085 1.093828 0.000000 11 H 4.436697 3.516561 4.158053 1.094320 1.757804 12 H 5.436399 2.377212 3.689345 1.090531 1.766301 13 C 2.717041 4.512505 3.847872 3.132534 2.886028 14 H 3.516197 4.437590 3.793568 3.430452 3.015596 15 H 2.377211 5.436840 4.513178 4.145878 3.929494 16 H 3.444103 4.866983 4.573442 2.885397 2.405639 11 12 13 14 15 11 H 0.000000 12 H 1.772834 0.000000 13 C 3.429555 4.146175 0.000000 14 H 4.005171 4.296413 1.094320 0.000000 15 H 4.294926 5.184683 1.090526 1.772824 0.000000 16 H 3.014216 3.929065 1.093830 1.757832 1.766311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7473873 2.9504407 2.2502580 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7195474091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.58D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000099 -0.000679 0.000068 Rot= 1.000000 0.000035 -0.000009 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) = -234.696739974 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354763 0.001354484 -0.000688833 2 6 -0.000304662 -0.002584401 0.000716880 3 6 -0.000519850 0.002599461 0.000610457 4 6 0.000447969 -0.001336215 -0.000620334 5 1 0.000010156 -0.000014169 0.000001110 6 1 -0.000000192 0.000000546 -0.000000398 7 1 -0.000003881 -0.000008186 0.000003960 8 1 -0.000010431 0.000001864 -0.000001230 9 6 0.000010486 -0.000000721 -0.000007582 10 1 0.000001537 -0.000002947 0.000000534 11 1 0.000003491 0.000002182 -0.000000911 12 1 -0.000001593 -0.000007139 0.000002180 13 6 0.000013061 -0.000007269 -0.000015592 14 1 -0.000002795 -0.000006522 0.000001956 15 1 -0.000000107 0.000005766 0.000003295 16 1 0.000002048 0.000003266 -0.000005492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599461 RMS 0.000637268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302274 RMS 0.000263427 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 11 out of 61 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= -2.93D-07 DEPred=-3.26D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 5.51D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00626 0.01478 0.01679 0.02881 Eigenvalues --- 0.03082 0.03580 0.03649 0.06404 0.07118 Eigenvalues --- 0.07128 0.07204 0.13774 0.15227 0.15537 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16135 Eigenvalues --- 0.16330 0.16463 0.20741 0.24982 0.25154 Eigenvalues --- 0.30890 0.31440 0.33714 0.34265 0.34438 Eigenvalues --- 0.34492 0.34618 0.34832 0.34889 0.35602 Eigenvalues --- 0.35617 0.35827 0.36297 0.40697 0.57333 Eigenvalues --- 0.589621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.10655074D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14909 -0.14909 Iteration 1 RMS(Cart)= 0.00041685 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52027 -0.00001 0.00001 -0.00004 -0.00003 2.52024 R2 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R3 2.04664 -0.00001 -0.00000 -0.00002 -0.00002 2.04661 R4 2.81646 0.00001 0.00002 0.00002 0.00004 2.81650 R5 2.85213 -0.00002 0.00001 -0.00006 -0.00005 2.85208 R6 2.52027 -0.00001 0.00001 -0.00004 -0.00003 2.52024 R7 2.85215 -0.00001 -0.00000 -0.00003 -0.00004 2.85211 R8 2.04663 -0.00001 -0.00000 -0.00002 -0.00002 2.04661 R9 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04933 R10 2.06704 0.00000 0.00001 -0.00001 -0.00000 2.06703 R11 2.06797 0.00000 -0.00001 0.00002 0.00001 2.06798 R12 2.06081 0.00000 -0.00001 0.00001 -0.00000 2.06081 R13 2.06796 0.00001 -0.00002 0.00004 0.00002 2.06799 R14 2.06080 0.00000 -0.00001 0.00001 0.00000 2.06080 R15 2.06704 -0.00000 0.00002 -0.00003 -0.00001 2.06703 A1 2.11770 -0.00000 -0.00000 -0.00003 -0.00003 2.11767 A2 2.11903 0.00001 0.00003 0.00005 0.00007 2.11910 A3 2.04646 -0.00000 -0.00002 -0.00002 -0.00004 2.04642 A4 2.11261 0.00001 0.00001 0.00005 0.00005 2.11266 A5 2.12605 0.00002 0.00000 -0.00003 -0.00003 2.12603 A6 2.04402 -0.00002 0.00000 -0.00003 -0.00003 2.04399 A7 2.11258 0.00000 0.00002 0.00002 0.00004 2.11262 A8 2.04403 -0.00001 -0.00002 0.00002 -0.00000 2.04403 A9 2.12605 0.00002 -0.00000 -0.00003 -0.00003 2.12602 A10 2.11902 0.00001 0.00002 0.00006 0.00008 2.11909 A11 2.11773 -0.00001 0.00001 -0.00004 -0.00003 2.11769 A12 2.04644 -0.00000 -0.00003 -0.00002 -0.00004 2.04640 A13 1.94602 -0.00000 -0.00005 0.00003 -0.00002 1.94599 A14 1.93534 -0.00000 0.00003 -0.00006 -0.00003 1.93531 A15 1.93736 0.00000 0.00003 -0.00002 0.00001 1.93737 A16 1.86573 0.00000 -0.00001 0.00003 0.00002 1.86575 A17 1.88358 -0.00000 -0.00002 -0.00000 -0.00002 1.88356 A18 1.89316 0.00000 0.00003 0.00002 0.00005 1.89320 A19 1.93530 0.00000 -0.00002 0.00002 0.00000 1.93530 A20 1.93736 0.00000 0.00000 0.00002 0.00002 1.93738 A21 1.94601 -0.00001 0.00002 -0.00006 -0.00004 1.94598 A22 1.89315 0.00000 0.00004 0.00001 0.00004 1.89319 A23 1.86577 0.00000 -0.00002 0.00002 -0.00000 1.86577 A24 1.88360 -0.00000 -0.00002 -0.00001 -0.00003 1.88357 D1 -3.14121 0.00023 0.00025 -0.00051 -0.00026 -3.14147 D2 0.03553 -0.00025 -0.00004 -0.00020 -0.00024 0.03529 D3 0.00234 0.00024 0.00009 -0.00022 -0.00013 0.00221 D4 -3.10410 -0.00024 -0.00020 0.00009 -0.00011 -3.10421 D5 1.04720 -0.00130 -0.00000 0.00000 -0.00000 1.04720 D6 -2.12839 -0.00084 -0.00006 0.00031 0.00025 -2.12814 D7 -2.12795 -0.00084 0.00028 -0.00030 -0.00002 -2.12797 D8 0.97964 -0.00038 0.00021 0.00002 0.00023 0.97988 D9 2.01524 0.00023 0.00027 0.00040 0.00066 2.01591 D10 -2.19114 0.00023 0.00024 0.00042 0.00065 -2.19049 D11 -0.08548 0.00024 0.00031 0.00039 0.00070 -0.08478 D12 -1.09252 -0.00023 -0.00001 0.00070 0.00068 -1.09183 D13 0.98429 -0.00023 -0.00004 0.00071 0.00067 0.98496 D14 3.08995 -0.00023 0.00003 0.00069 0.00072 3.09067 D15 0.00233 0.00023 0.00021 -0.00047 -0.00026 0.00208 D16 3.14151 0.00024 -0.00009 0.00014 0.00005 3.14155 D17 -3.10365 -0.00026 0.00028 -0.00080 -0.00052 -3.10417 D18 0.03553 -0.00024 -0.00003 -0.00019 -0.00022 0.03531 D19 0.98551 -0.00024 0.00012 0.00032 0.00043 0.98594 D20 3.09112 -0.00023 0.00015 0.00035 0.00050 3.09163 D21 -1.09132 -0.00024 0.00014 0.00032 0.00046 -1.09086 D22 -2.19037 0.00023 0.00005 0.00064 0.00069 -2.18968 D23 -0.08475 0.00024 0.00009 0.00067 0.00076 -0.08399 D24 2.01599 0.00023 0.00008 0.00064 0.00072 2.01671 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.371047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4904 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3337 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.083 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3351 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4112 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2536 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0436 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8137 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1137 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0419 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.1145 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.8139 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4108 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3368 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2523 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4985 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.8867 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.0027 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8984 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9212 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4699 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.8843 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.0025 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4984 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4694 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9008 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9223 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9781 -DE/DX = 0.0002 ! ! D2 D(7,1,2,9) 2.0359 -DE/DX = -0.0002 ! ! D3 D(8,1,2,3) 0.134 -DE/DX = 0.0002 ! ! D4 D(8,1,2,9) -177.8519 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) 60.0002 -DE/DX = -0.0013 ! ! D6 D(1,2,3,13) -121.9479 -DE/DX = -0.0008 ! ! D7 D(9,2,3,4) -121.9225 -DE/DX = -0.0008 ! ! D8 D(9,2,3,13) 56.1294 -DE/DX = -0.0004 ! ! D9 D(1,2,9,10) 115.4649 -DE/DX = 0.0002 ! ! D10 D(1,2,9,11) -125.543 -DE/DX = 0.0002 ! ! D11 D(1,2,9,12) -4.8977 -DE/DX = 0.0002 ! ! D12 D(3,2,9,10) -62.5966 -DE/DX = -0.0002 ! ! D13 D(3,2,9,11) 56.3955 -DE/DX = -0.0002 ! ! D14 D(3,2,9,12) 177.0408 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 0.1337 -DE/DX = 0.0002 ! ! D16 D(2,3,4,6) 179.9952 -DE/DX = 0.0002 ! ! D17 D(13,3,4,5) -177.8258 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 2.0357 -DE/DX = -0.0002 ! ! D19 D(2,3,13,14) 56.4653 -DE/DX = -0.0002 ! ! D20 D(2,3,13,15) 177.1082 -DE/DX = -0.0002 ! ! D21 D(2,3,13,16) -62.528 -DE/DX = -0.0002 ! ! D22 D(4,3,13,14) -125.4988 -DE/DX = 0.0002 ! ! D23 D(4,3,13,15) -4.8559 -DE/DX = 0.0002 ! ! D24 D(4,3,13,16) 115.5078 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01855395 RMS(Int)= 0.01031862 Iteration 2 RMS(Cart)= 0.00033905 RMS(Int)= 0.01031795 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.01031795 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01031795 Iteration 1 RMS(Cart)= 0.01135599 RMS(Int)= 0.00630846 Iteration 2 RMS(Cart)= 0.00694735 RMS(Int)= 0.00701738 Iteration 3 RMS(Cart)= 0.00424752 RMS(Int)= 0.00802079 Iteration 4 RMS(Cart)= 0.00259580 RMS(Int)= 0.00877685 Iteration 5 RMS(Cart)= 0.00158597 RMS(Int)= 0.00927851 Iteration 6 RMS(Cart)= 0.00096883 RMS(Int)= 0.00959731 Iteration 7 RMS(Cart)= 0.00059177 RMS(Int)= 0.00979616 Iteration 8 RMS(Cart)= 0.00036144 RMS(Int)= 0.00991906 Iteration 9 RMS(Cart)= 0.00022075 RMS(Int)= 0.00999463 Iteration 10 RMS(Cart)= 0.00013482 RMS(Int)= 0.01004097 Iteration 11 RMS(Cart)= 0.00008234 RMS(Int)= 0.01006934 Iteration 12 RMS(Cart)= 0.00005029 RMS(Int)= 0.01008670 Iteration 13 RMS(Cart)= 0.00003071 RMS(Int)= 0.01009730 Iteration 14 RMS(Cart)= 0.00001876 RMS(Int)= 0.01010379 Iteration 15 RMS(Cart)= 0.00001145 RMS(Int)= 0.01010775 Iteration 16 RMS(Cart)= 0.00000700 RMS(Int)= 0.01011016 Iteration 17 RMS(Cart)= 0.00000427 RMS(Int)= 0.01011164 Iteration 18 RMS(Cart)= 0.00000261 RMS(Int)= 0.01011254 Iteration 19 RMS(Cart)= 0.00000159 RMS(Int)= 0.01011309 Iteration 20 RMS(Cart)= 0.00000097 RMS(Int)= 0.01011343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066548 -0.684013 0.176409 2 6 0 -0.004700 -0.032624 1.338636 3 6 0 1.263675 0.032498 2.118620 4 6 0 2.328743 0.683924 1.649376 5 1 0 2.311537 1.171504 0.682409 6 1 0 3.247535 0.748734 2.221810 7 1 0 -0.991966 -0.748662 -0.385273 8 1 0 0.804108 -1.171691 -0.244526 9 6 0 -1.230647 0.586417 1.964536 10 1 0 -1.491485 0.094970 2.906326 11 1 0 -1.060567 1.642956 2.193481 12 1 0 -2.090206 0.511391 1.297601 13 6 0 1.258277 -0.586365 3.495189 14 1 0 0.978118 -1.643149 3.446736 15 1 0 2.241066 -0.510476 3.961697 16 1 0 0.534847 -0.095414 4.152561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333756 0.000000 3 C 2.460704 1.490434 0.000000 4 C 3.127027 2.460682 1.333759 0.000000 5 H 3.058474 2.691749 2.111410 1.083077 0.000000 6 H 4.149647 3.459414 2.111715 1.084463 1.850563 7 H 1.084465 2.111698 3.459423 4.149603 3.967381 8 H 1.083078 2.111409 2.691790 3.058543 2.936343 9 C 2.483247 1.509274 2.559729 3.574645 3.812249 10 H 3.176430 2.164362 2.866233 4.064595 4.535164 11 H 3.235961 2.157124 2.828654 3.564157 3.725144 12 H 2.604084 2.155683 3.485962 4.436285 4.493279 13 C 3.574773 2.559778 1.509293 2.483255 3.480114 14 H 3.564591 2.829100 2.157134 3.235731 4.164346 15 H 4.436621 3.486009 2.155701 2.604056 3.686158 16 H 4.064224 2.865873 2.164364 3.176691 4.099228 6 7 8 9 10 6 H 0.000000 7 H 5.197350 0.000000 8 H 3.967516 1.850579 0.000000 9 C 4.488502 2.713118 3.480104 0.000000 10 H 4.832626 3.434510 4.099030 1.093858 0.000000 11 H 4.400020 3.517744 4.164509 1.094358 1.757868 12 H 5.422358 2.371904 3.686187 1.090538 1.766316 13 C 2.713140 4.488644 3.812394 3.148501 2.893470 14 H 3.517357 4.400639 3.725315 3.470810 3.067905 15 H 2.371876 5.422673 4.493815 4.152664 3.925852 16 H 3.434976 4.832166 4.534893 2.892977 2.386497 11 12 13 14 15 11 H 0.000000 12 H 1.772907 0.000000 13 C 3.470066 4.152927 0.000000 14 H 4.065141 4.321508 1.094363 0.000000 15 H 4.320260 5.186670 1.090533 1.772899 0.000000 16 H 3.066802 3.925547 1.093857 1.757886 1.766321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7534721 2.9013664 2.2784587 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6452819996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001319 0.000258 -0.002133 Rot= 1.000000 -0.000021 0.000002 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) = -234.696254102 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001072802 0.002073773 -0.000845464 2 6 -0.001535953 -0.006464848 0.001276383 3 6 -0.000448421 0.006466068 0.001949219 4 6 0.000268573 -0.002073864 -0.001340415 5 1 0.000109875 -0.000268233 -0.000200492 6 1 0.000029075 -0.000049633 -0.000041876 7 1 0.000022882 0.000049684 -0.000043464 8 1 0.000128916 0.000267805 -0.000186715 9 6 0.000351056 0.001209237 -0.000110404 10 1 0.000127558 -0.000023633 -0.000084436 11 1 -0.000103418 0.000027152 0.000086384 12 1 0.000029879 -0.000005228 -0.000033837 13 6 -0.000057390 -0.001209446 -0.000363199 14 1 -0.000032247 -0.000026905 0.000133025 15 1 0.000017795 0.000006276 -0.000043418 16 1 0.000019019 0.000021795 -0.000151291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466068 RMS 0.001496332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300634 RMS 0.000545356 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00626 0.01476 0.01684 0.02881 Eigenvalues --- 0.03082 0.03580 0.03649 0.06403 0.07118 Eigenvalues --- 0.07129 0.07204 0.13774 0.15227 0.15537 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16135 Eigenvalues --- 0.16330 0.16464 0.20689 0.24944 0.25109 Eigenvalues --- 0.30869 0.31440 0.33711 0.34262 0.34438 Eigenvalues --- 0.34489 0.34606 0.34832 0.34888 0.35602 Eigenvalues --- 0.35616 0.35827 0.36267 0.40644 0.57333 Eigenvalues --- 0.589601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.75268580D-04 EMin= 2.54741756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03150755 RMS(Int)= 0.00038834 Iteration 2 RMS(Cart)= 0.00050995 RMS(Int)= 0.00005324 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005324 Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00001412 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001546 Iteration 5 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001635 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001691 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001727 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52043 -0.00029 0.00000 -0.00141 -0.00141 2.51902 R2 2.04934 0.00000 0.00000 0.00021 0.00021 2.04955 R3 2.04672 0.00006 0.00000 0.00005 0.00005 2.04677 R4 2.81651 0.00001 0.00000 0.00265 0.00265 2.81916 R5 2.85211 0.00011 0.00000 -0.00049 -0.00049 2.85163 R6 2.52044 -0.00029 0.00000 -0.00140 -0.00140 2.51904 R7 2.85215 0.00011 0.00000 -0.00045 -0.00045 2.85170 R8 2.04672 0.00006 0.00000 0.00005 0.00005 2.04677 R9 2.04934 0.00000 0.00000 0.00020 0.00020 2.04954 R10 2.06709 -0.00009 0.00000 -0.00002 -0.00002 2.06707 R11 2.06804 0.00003 0.00000 -0.00016 -0.00016 2.06788 R12 2.06082 -0.00000 0.00000 0.00014 0.00014 2.06096 R13 2.06805 0.00003 0.00000 -0.00014 -0.00014 2.06791 R14 2.06081 -0.00000 0.00000 0.00013 0.00013 2.06094 R15 2.06709 -0.00009 0.00000 -0.00003 -0.00003 2.06706 A1 2.11766 0.00002 0.00000 0.00027 0.00026 2.11792 A2 2.11916 -0.00001 0.00000 -0.00006 -0.00006 2.11910 A3 2.04636 -0.00001 0.00000 -0.00020 -0.00020 2.04616 A4 2.11393 -0.00056 0.00000 -0.00141 -0.00157 2.11236 A5 2.12236 0.00098 0.00000 0.00646 0.00631 2.12867 A6 2.04464 -0.00035 0.00000 -0.00301 -0.00317 2.04147 A7 2.11390 -0.00056 0.00000 -0.00148 -0.00163 2.11227 A8 2.04468 -0.00034 0.00000 -0.00296 -0.00312 2.04157 A9 2.12234 0.00098 0.00000 0.00647 0.00632 2.12867 A10 2.11916 -0.00001 0.00000 -0.00007 -0.00007 2.11909 A11 2.11769 0.00002 0.00000 0.00031 0.00031 2.11799 A12 2.04634 -0.00001 0.00000 -0.00023 -0.00023 2.04610 A13 1.94601 -0.00021 0.00000 -0.00006 -0.00006 1.94595 A14 1.93532 0.00024 0.00000 -0.00176 -0.00176 1.93356 A15 1.93735 -0.00006 0.00000 0.00096 0.00096 1.93831 A16 1.86574 -0.00002 0.00000 -0.00035 -0.00035 1.86539 A17 1.88356 0.00009 0.00000 0.00024 0.00024 1.88379 A18 1.89321 -0.00004 0.00000 0.00100 0.00100 1.89422 A19 1.93530 0.00024 0.00000 -0.00184 -0.00184 1.93346 A20 1.93736 -0.00006 0.00000 0.00093 0.00093 1.93828 A21 1.94599 -0.00021 0.00000 0.00010 0.00010 1.94609 A22 1.89320 -0.00004 0.00000 0.00103 0.00103 1.89423 A23 1.86577 -0.00002 0.00000 -0.00045 -0.00046 1.86531 A24 1.88357 0.00009 0.00000 0.00027 0.00027 1.88384 D1 3.12223 0.00070 0.00000 0.01111 0.01116 3.13339 D2 0.05476 -0.00057 0.00000 -0.02217 -0.02222 0.03254 D3 -0.01727 0.00033 0.00000 0.00654 0.00659 -0.01068 D4 -3.08474 -0.00094 0.00000 -0.02674 -0.02679 -3.11154 D5 1.15191 -0.00230 0.00000 0.00000 0.00001 1.15192 D6 -2.06079 -0.00103 0.00000 0.03215 0.03208 -2.02870 D7 -2.06062 -0.00103 0.00000 0.03224 0.03217 -2.02845 D8 1.00987 0.00025 0.00000 0.06439 0.06424 1.07411 D9 1.99717 0.00058 0.00000 0.03397 0.03401 2.03118 D10 -2.20921 0.00056 0.00000 0.03233 0.03237 -2.17685 D11 -0.10351 0.00064 0.00000 0.03305 0.03309 -0.07041 D12 -1.07312 -0.00064 0.00000 0.00191 0.00187 -1.07124 D13 1.00369 -0.00065 0.00000 0.00027 0.00023 1.00391 D14 3.10939 -0.00057 0.00000 0.00099 0.00095 3.11035 D15 -0.01741 0.00033 0.00000 0.00632 0.00637 -0.01104 D16 3.12207 0.00070 0.00000 0.01113 0.01118 3.13325 D17 -3.08471 -0.00094 0.00000 -0.02687 -0.02692 -3.11163 D18 0.05477 -0.00058 0.00000 -0.02206 -0.02211 0.03266 D19 1.00467 -0.00065 0.00000 0.00071 0.00067 1.00533 D20 3.11035 -0.00057 0.00000 0.00139 0.00135 3.11170 D21 -1.07214 -0.00064 0.00000 0.00243 0.00239 -1.06975 D22 -2.20840 0.00056 0.00000 0.03268 0.03272 -2.17568 D23 -0.10272 0.00064 0.00000 0.03336 0.03340 -0.06932 D24 1.99797 0.00058 0.00000 0.03440 0.03444 2.03242 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.107688 0.001800 NO RMS Displacement 0.031528 0.001200 NO Predicted change in Energy=-8.951595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065026 -0.699783 0.191491 2 6 0 -0.011460 -0.040959 1.349071 3 6 0 1.257404 0.040805 2.129374 4 6 0 2.314552 0.699704 1.654798 5 1 0 2.289061 1.185870 0.687271 6 1 0 3.237051 0.768999 2.220910 7 1 0 -0.986524 -0.768870 -0.376288 8 1 0 0.809787 -1.186227 -0.222254 9 6 0 -1.230932 0.608700 1.955670 10 1 0 -1.493667 0.151609 2.914075 11 1 0 -1.049633 1.670378 2.149086 12 1 0 -2.092862 0.519279 1.293466 13 6 0 1.266323 -0.608585 3.491525 14 1 0 1.013225 -1.670590 3.416967 15 1 0 2.245845 -0.517930 3.962409 16 1 0 0.528641 -0.152400 4.158018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333008 0.000000 3 C 2.460220 1.491835 0.000000 4 C 3.124455 2.460158 1.333016 0.000000 5 H 3.056667 2.689886 2.110723 1.083105 0.000000 6 H 4.144826 3.459618 2.111315 1.084569 1.850545 7 H 1.084576 2.111272 3.459642 4.144770 3.960003 8 H 1.083102 2.110722 2.690004 3.056857 2.939784 9 C 2.486723 1.509017 2.558220 3.559390 3.785804 10 H 3.190353 2.164084 2.862940 4.048298 4.509699 11 H 3.227892 2.155574 2.824591 3.536137 3.676755 12 H 2.610092 2.156199 3.485966 4.425879 4.473596 13 C 3.559639 2.558327 1.509054 2.486759 3.482801 14 H 3.536777 2.825220 2.155550 3.227535 4.151911 15 H 4.426400 3.486038 2.156205 2.610061 3.692064 16 H 4.047889 2.862570 2.164214 3.190873 4.115353 6 7 8 9 10 6 H 0.000000 7 H 5.191249 0.000000 8 H 3.960249 1.850580 0.000000 9 C 4.478719 2.719460 3.482765 0.000000 10 H 4.820928 3.454123 4.114884 1.093848 0.000000 11 H 4.381016 3.511613 4.152214 1.094275 1.757565 12 H 5.415763 2.381468 3.692090 1.090611 1.766519 13 C 2.719553 4.478950 3.786060 3.174416 2.920426 14 H 3.511062 4.381881 3.676945 3.516645 3.139716 15 H 2.381490 5.416223 4.474403 4.169446 3.940969 16 H 3.454975 4.820342 4.509393 2.919881 2.393647 11 12 13 14 15 11 H 0.000000 12 H 1.773539 0.000000 13 C 3.515603 4.169852 0.000000 14 H 4.126132 4.353453 1.094291 0.000000 15 H 4.351667 5.198407 1.090602 1.773551 0.000000 16 H 3.138355 3.940696 1.093843 1.757521 1.766541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7439190 2.8811802 2.2957386 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6202912998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.003684 -0.001272 0.005990 Rot= 1.000000 0.000124 0.000000 -0.000196 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696344836 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444129 0.001624060 -0.001024703 2 6 -0.000366374 -0.003185882 0.001029519 3 6 -0.000756095 0.003199879 0.000800563 4 6 0.000715114 -0.001636896 -0.000866057 5 1 -0.000026846 0.000032922 -0.000008316 6 1 -0.000007774 -0.000010051 -0.000006748 7 1 0.000013384 0.000012710 0.000001410 8 1 0.000021218 -0.000030633 0.000017497 9 6 -0.000005248 -0.000023650 0.000047486 10 1 0.000016148 0.000028016 0.000029955 11 1 -0.000016740 -0.000007823 -0.000017483 12 1 -0.000000038 0.000023686 -0.000014654 13 6 -0.000039103 0.000007748 0.000009724 14 1 0.000026836 0.000010245 0.000011634 15 1 0.000015010 -0.000024563 -0.000004142 16 1 -0.000033622 -0.000019768 -0.000005686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199879 RMS 0.000798917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001613145 RMS 0.000327362 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 12 out of 61 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= -9.07D-05 DEPred=-8.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 9.6547D-01 3.7663D-01 Trust test= 1.01D+00 RLast= 1.26D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00626 0.01473 0.01680 0.02881 Eigenvalues --- 0.03091 0.03582 0.03662 0.06408 0.07122 Eigenvalues --- 0.07133 0.07213 0.13777 0.15224 0.15537 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16134 Eigenvalues --- 0.16330 0.16465 0.20775 0.24978 0.25149 Eigenvalues --- 0.30878 0.31440 0.33713 0.34266 0.34438 Eigenvalues --- 0.34494 0.34628 0.34832 0.34892 0.35602 Eigenvalues --- 0.35616 0.35827 0.36291 0.40650 0.57333 Eigenvalues --- 0.590071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.25766027D-07 EMin= 2.49245725D-03 Quartic linear search produced a step of 0.03420. Iteration 1 RMS(Cart)= 0.00309673 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51902 0.00006 -0.00005 0.00007 0.00002 2.51904 R2 2.04955 -0.00001 0.00001 -0.00002 -0.00001 2.04954 R3 2.04677 0.00002 0.00000 0.00006 0.00006 2.04683 R4 2.81916 -0.00004 0.00009 -0.00009 -0.00000 2.81915 R5 2.85163 0.00003 -0.00002 0.00004 0.00002 2.85165 R6 2.51904 0.00005 -0.00005 0.00006 0.00001 2.51905 R7 2.85170 0.00002 -0.00002 0.00001 -0.00000 2.85170 R8 2.04677 0.00002 0.00000 0.00005 0.00006 2.04683 R9 2.04954 -0.00001 0.00001 -0.00002 -0.00001 2.04953 R10 2.06707 0.00001 -0.00000 -0.00001 -0.00001 2.06706 R11 2.06788 -0.00001 -0.00001 0.00001 0.00000 2.06788 R12 2.06096 0.00001 0.00000 0.00003 0.00004 2.06100 R13 2.06791 -0.00002 -0.00000 -0.00000 -0.00001 2.06790 R14 2.06094 0.00001 0.00000 0.00004 0.00005 2.06099 R15 2.06706 0.00001 -0.00000 -0.00000 -0.00001 2.06706 A1 2.11792 0.00001 0.00001 0.00006 0.00007 2.11799 A2 2.11910 -0.00002 -0.00000 -0.00009 -0.00010 2.11901 A3 2.04616 0.00001 -0.00001 0.00003 0.00002 2.04618 A4 2.11236 0.00001 -0.00005 0.00009 0.00003 2.11240 A5 2.12867 0.00009 0.00022 0.00007 0.00028 2.12895 A6 2.04147 -0.00008 -0.00011 -0.00014 -0.00026 2.04121 A7 2.11227 0.00001 -0.00006 0.00012 0.00006 2.11232 A8 2.04157 -0.00008 -0.00011 -0.00016 -0.00027 2.04130 A9 2.12867 0.00009 0.00022 0.00006 0.00027 2.12893 A10 2.11909 -0.00002 -0.00000 -0.00009 -0.00009 2.11900 A11 2.11799 0.00000 0.00001 0.00004 0.00005 2.11805 A12 2.04610 0.00001 -0.00001 0.00004 0.00004 2.04614 A13 1.94595 0.00002 -0.00000 0.00026 0.00026 1.94621 A14 1.93356 -0.00000 -0.00006 -0.00028 -0.00034 1.93322 A15 1.93831 0.00000 0.00003 0.00011 0.00014 1.93846 A16 1.86539 -0.00002 -0.00001 -0.00015 -0.00016 1.86523 A17 1.88379 0.00002 0.00001 0.00031 0.00032 1.88411 A18 1.89422 -0.00002 0.00003 -0.00026 -0.00023 1.89399 A19 1.93346 0.00001 -0.00006 -0.00021 -0.00027 1.93319 A20 1.93828 0.00001 0.00003 0.00013 0.00016 1.93845 A21 1.94609 0.00000 0.00000 0.00016 0.00016 1.94625 A22 1.89423 -0.00003 0.00004 -0.00028 -0.00024 1.89399 A23 1.86531 -0.00001 -0.00002 -0.00011 -0.00013 1.86518 A24 1.88384 0.00002 0.00001 0.00030 0.00031 1.88415 D1 3.13339 0.00032 0.00038 0.00038 0.00076 3.13416 D2 0.03254 -0.00029 -0.00076 -0.00008 -0.00085 0.03169 D3 -0.01068 0.00033 0.00023 0.00101 0.00124 -0.00944 D4 -3.11154 -0.00028 -0.00092 0.00055 -0.00037 -3.11190 D5 1.15192 -0.00161 0.00000 0.00000 0.00000 1.15192 D6 -2.02870 -0.00103 0.00110 0.00056 0.00165 -2.02705 D7 -2.02845 -0.00103 0.00110 0.00045 0.00154 -2.02691 D8 1.07411 -0.00044 0.00220 0.00100 0.00319 1.07730 D9 2.03118 0.00032 0.00116 0.00407 0.00524 2.03642 D10 -2.17685 0.00031 0.00111 0.00387 0.00498 -2.17187 D11 -0.07041 0.00028 0.00113 0.00343 0.00456 -0.06585 D12 -1.07124 -0.00027 0.00006 0.00362 0.00369 -1.06756 D13 1.00391 -0.00028 0.00001 0.00342 0.00343 1.00734 D14 3.11035 -0.00031 0.00003 0.00297 0.00301 3.11335 D15 -0.01104 0.00034 0.00022 0.00114 0.00136 -0.00967 D16 3.13325 0.00032 0.00038 0.00034 0.00072 3.13397 D17 -3.11163 -0.00028 -0.00092 0.00056 -0.00036 -3.11199 D18 0.03266 -0.00030 -0.00076 -0.00024 -0.00100 0.03166 D19 1.00533 -0.00028 0.00002 0.00332 0.00334 1.00867 D20 3.11170 -0.00030 0.00005 0.00292 0.00296 3.11466 D21 -1.06975 -0.00027 0.00008 0.00350 0.00358 -1.06617 D22 -2.17568 0.00031 0.00112 0.00388 0.00500 -2.17068 D23 -0.06932 0.00029 0.00114 0.00348 0.00463 -0.06469 D24 2.03242 0.00032 0.00118 0.00406 0.00524 2.03765 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010664 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-5.058122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065158 -0.700289 0.192097 2 6 0 -0.011739 -0.041209 1.349550 3 6 0 1.257098 0.041091 2.129834 4 6 0 2.314098 0.700182 1.655179 5 1 0 2.288016 1.187196 0.688061 6 1 0 3.236792 0.769306 2.220987 7 1 0 -0.986440 -0.769194 -0.376038 8 1 0 0.809589 -1.187524 -0.220941 9 6 0 -1.230726 0.610118 1.955367 10 1 0 -1.491641 0.157252 2.916268 11 1 0 -1.049564 1.672705 2.143858 12 1 0 -2.093656 0.517703 1.294845 13 6 0 1.266508 -0.610024 3.491158 14 1 0 1.017815 -1.672919 3.414537 15 1 0 2.244980 -0.516424 3.963701 16 1 0 0.525816 -0.157972 4.157125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333018 0.000000 3 C 2.460250 1.491833 0.000000 4 C 3.124546 2.460201 1.333022 0.000000 5 H 3.057124 2.689874 2.110701 1.083135 0.000000 6 H 4.144753 3.459667 2.111349 1.084565 1.850587 7 H 1.084568 2.111317 3.459686 4.144691 3.960029 8 H 1.083134 2.110701 2.689963 3.057255 2.941314 9 C 2.486933 1.509030 2.558027 3.558652 3.784260 10 H 3.192387 2.164278 2.861387 4.045833 4.506827 11 H 3.226379 2.155344 2.825430 3.535369 3.673486 12 H 2.610433 2.156329 3.485960 4.426221 4.473863 13 C 3.558831 2.558114 1.509053 2.486946 3.482934 14 H 3.535952 2.826062 2.155353 3.226034 4.150583 15 H 4.426685 3.486028 2.156339 2.610398 3.692423 16 H 4.045343 2.860957 2.164326 3.192822 4.116944 6 7 8 9 10 6 H 0.000000 7 H 5.191071 0.000000 8 H 3.960242 1.850615 0.000000 9 C 4.478238 2.719858 3.482918 0.000000 10 H 4.818309 3.457284 4.116571 1.093844 0.000000 11 H 4.381202 3.509520 4.150859 1.094275 1.757454 12 H 5.416154 2.381991 3.692457 1.090632 1.766736 13 C 2.719909 4.478428 3.784436 3.175465 2.920034 14 H 3.508971 4.382034 3.673645 3.520990 3.145659 15 H 2.381983 5.416577 4.474589 4.169297 3.938692 16 H 3.458014 4.817684 4.506436 2.919442 2.389399 11 12 13 14 15 11 H 0.000000 12 H 1.773409 0.000000 13 C 3.519980 4.169683 0.000000 14 H 4.133023 4.355820 1.094287 0.000000 15 H 4.354094 5.197689 1.090626 1.773413 0.000000 16 H 3.144272 3.938378 1.093840 1.757431 1.766755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7433001 2.8801688 2.2966911 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6188537935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000168 0.000270 0.000261 Rot= 1.000000 -0.000026 -0.000001 0.000042 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.696345411 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446828 0.001577370 -0.000970789 2 6 -0.000370894 -0.003047165 0.000991014 3 6 -0.000714443 0.003047473 0.000776533 4 6 0.000665369 -0.001578885 -0.000838546 5 1 -0.000011784 0.000000577 -0.000003017 6 1 -0.000011790 0.000000174 0.000001890 7 1 0.000003528 -0.000000462 0.000010950 8 1 0.000008304 0.000001312 0.000008070 9 6 -0.000017533 -0.000014903 0.000010661 10 1 0.000005298 0.000011117 -0.000000114 11 1 -0.000008843 0.000001965 -0.000004245 12 1 0.000003935 0.000006538 0.000000788 13 6 -0.000002524 0.000010878 0.000016519 14 1 0.000008137 0.000000385 0.000006812 15 1 -0.000001847 -0.000006464 -0.000003031 16 1 -0.000001739 -0.000009911 -0.000003495 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047473 RMS 0.000764806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585371 RMS 0.000320864 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 12 out of 61 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= -5.74D-07 DEPred=-5.06D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.54D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00207 0.00625 0.01530 0.01681 0.02881 Eigenvalues --- 0.03192 0.03579 0.03657 0.06271 0.07120 Eigenvalues --- 0.07125 0.07215 0.13615 0.15212 0.15548 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16110 Eigenvalues --- 0.16337 0.16454 0.20924 0.24980 0.25148 Eigenvalues --- 0.30627 0.31440 0.33711 0.34271 0.34438 Eigenvalues --- 0.34493 0.34637 0.34833 0.34912 0.35578 Eigenvalues --- 0.35603 0.35827 0.36642 0.40659 0.57333 Eigenvalues --- 0.585781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.25132574D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33708 -0.33708 Iteration 1 RMS(Cart)= 0.00096330 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51904 0.00003 0.00001 0.00004 0.00005 2.51909 R2 2.04954 -0.00001 -0.00000 -0.00002 -0.00003 2.04951 R3 2.04683 0.00000 0.00002 -0.00001 0.00001 2.04684 R4 2.81915 -0.00000 -0.00000 -0.00003 -0.00003 2.81913 R5 2.85165 0.00002 0.00001 0.00005 0.00006 2.85171 R6 2.51905 0.00003 0.00000 0.00004 0.00005 2.51909 R7 2.85170 0.00002 -0.00000 0.00006 0.00006 2.85175 R8 2.04683 0.00000 0.00002 -0.00001 0.00001 2.04684 R9 2.04953 -0.00001 -0.00000 -0.00002 -0.00003 2.04950 R10 2.06706 -0.00001 -0.00000 -0.00004 -0.00004 2.06703 R11 2.06788 0.00000 0.00000 0.00002 0.00002 2.06790 R12 2.06100 -0.00000 0.00001 -0.00002 -0.00001 2.06098 R13 2.06790 -0.00000 -0.00000 0.00001 0.00001 2.06791 R14 2.06099 -0.00000 0.00002 -0.00003 -0.00001 2.06098 R15 2.06706 -0.00001 -0.00000 -0.00003 -0.00003 2.06703 A1 2.11799 -0.00000 0.00002 -0.00003 -0.00001 2.11799 A2 2.11901 -0.00001 -0.00003 -0.00004 -0.00007 2.11894 A3 2.04618 0.00001 0.00001 0.00007 0.00008 2.04626 A4 2.11240 -0.00001 0.00001 0.00003 0.00004 2.11244 A5 2.12895 0.00003 0.00009 -0.00012 -0.00003 2.12892 A6 2.04121 -0.00001 -0.00009 0.00009 0.00000 2.04121 A7 2.11232 -0.00001 0.00002 0.00003 0.00005 2.11237 A8 2.04130 -0.00001 -0.00009 0.00008 -0.00001 2.04129 A9 2.12893 0.00003 0.00009 -0.00012 -0.00003 2.12891 A10 2.11900 -0.00001 -0.00003 -0.00003 -0.00006 2.11894 A11 2.11805 -0.00000 0.00002 -0.00004 -0.00002 2.11803 A12 2.04614 0.00001 0.00001 0.00007 0.00008 2.04622 A13 1.94621 0.00001 0.00009 0.00001 0.00010 1.94631 A14 1.93322 0.00000 -0.00011 0.00006 -0.00005 1.93316 A15 1.93846 0.00000 0.00005 -0.00002 0.00003 1.93849 A16 1.86523 -0.00001 -0.00006 -0.00001 -0.00006 1.86517 A17 1.88411 0.00000 0.00011 -0.00001 0.00010 1.88421 A18 1.89399 -0.00001 -0.00008 -0.00004 -0.00011 1.89387 A19 1.93319 0.00001 -0.00009 0.00005 -0.00004 1.93315 A20 1.93845 0.00000 0.00006 -0.00002 0.00003 1.93848 A21 1.94625 0.00001 0.00005 0.00003 0.00009 1.94634 A22 1.89399 -0.00001 -0.00008 -0.00003 -0.00011 1.89387 A23 1.86518 -0.00001 -0.00004 -0.00002 -0.00006 1.86512 A24 1.88415 0.00000 0.00010 -0.00002 0.00008 1.88423 D1 3.13416 0.00029 0.00026 -0.00032 -0.00006 3.13409 D2 0.03169 -0.00030 -0.00028 -0.00010 -0.00039 0.03131 D3 -0.00944 0.00030 0.00042 -0.00037 0.00005 -0.00939 D4 -3.11190 -0.00030 -0.00012 -0.00015 -0.00028 -3.11218 D5 1.15192 -0.00159 0.00000 0.00000 -0.00000 1.15192 D6 -2.02705 -0.00102 0.00056 -0.00026 0.00030 -2.02675 D7 -2.02691 -0.00102 0.00052 -0.00021 0.00031 -2.02660 D8 1.07730 -0.00046 0.00108 -0.00047 0.00061 1.07791 D9 2.03642 0.00029 0.00177 0.00000 0.00177 2.03819 D10 -2.17187 0.00029 0.00168 0.00004 0.00172 -2.17015 D11 -0.06585 0.00028 0.00154 0.00002 0.00156 -0.06429 D12 -1.06756 -0.00028 0.00124 0.00021 0.00146 -1.06610 D13 1.00734 -0.00028 0.00116 0.00025 0.00141 1.00875 D14 3.11335 -0.00029 0.00101 0.00023 0.00125 3.11460 D15 -0.00967 0.00030 0.00046 -0.00034 0.00012 -0.00956 D16 3.13397 0.00029 0.00024 -0.00031 -0.00007 3.13390 D17 -3.11199 -0.00029 -0.00012 -0.00008 -0.00020 -3.11218 D18 0.03166 -0.00030 -0.00034 -0.00005 -0.00039 0.03127 D19 1.00867 -0.00028 0.00113 0.00021 0.00133 1.01001 D20 3.11466 -0.00029 0.00100 0.00019 0.00119 3.11585 D21 -1.06617 -0.00028 0.00121 0.00017 0.00137 -1.06480 D22 -2.17068 0.00029 0.00169 -0.00005 0.00164 -2.16904 D23 -0.06469 0.00028 0.00156 -0.00007 0.00149 -0.06320 D24 2.03765 0.00029 0.00177 -0.00008 0.00168 2.03934 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003232 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-4.394110D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065262 -0.700289 0.192162 2 6 0 -0.011788 -0.041212 1.349644 3 6 0 1.257041 0.041085 2.129914 4 6 0 2.314093 0.700173 1.655301 5 1 0 2.287956 1.187278 0.688225 6 1 0 3.236727 0.769308 2.221178 7 1 0 -0.986572 -0.769213 -0.375899 8 1 0 0.809494 -1.187553 -0.220835 9 6 0 -1.230703 0.610484 1.955289 10 1 0 -1.490912 0.158963 2.916990 11 1 0 -1.049802 1.673409 2.142169 12 1 0 -2.093963 0.516957 1.295365 13 6 0 1.266565 -0.610400 3.491094 14 1 0 1.019349 -1.673611 3.414001 15 1 0 2.244668 -0.515751 3.964180 16 1 0 0.524895 -0.159628 4.156811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333043 0.000000 3 C 2.460285 1.491819 0.000000 4 C 3.124644 2.460244 1.333047 0.000000 5 H 3.057225 2.689886 2.110690 1.083139 0.000000 6 H 4.144846 3.459677 2.111349 1.084550 1.850624 7 H 1.084553 2.111323 3.459694 4.144787 3.960146 8 H 1.083139 2.110688 2.689957 3.057321 2.941439 9 C 2.486964 1.509062 2.558043 3.558598 3.784060 10 H 3.193036 2.164360 2.860880 4.045100 4.506071 11 H 3.225878 2.155341 2.825979 3.535536 3.672997 12 H 2.610435 2.156375 3.485994 4.426520 4.474278 13 C 3.558762 2.558118 1.509083 2.486976 3.482953 14 H 3.536097 2.826578 2.155356 3.225560 4.150170 15 H 4.426957 3.486055 2.156386 2.610404 3.692433 16 H 4.044630 2.860461 2.164401 3.193437 4.117478 6 7 8 9 10 6 H 0.000000 7 H 5.191156 0.000000 8 H 3.960327 1.850650 0.000000 9 C 4.478153 2.719853 3.482937 0.000000 10 H 4.817390 3.458177 4.117149 1.093823 0.000000 11 H 4.381549 3.508713 4.150406 1.094285 1.757406 12 H 5.416370 2.381947 3.692462 1.090626 1.766776 13 C 2.719893 4.478334 3.784235 3.175783 2.919793 14 H 3.508197 4.382351 3.673190 3.522451 3.147500 15 H 2.381935 5.416774 4.474973 4.169202 3.937817 16 H 3.458848 4.816802 4.505708 2.919229 2.387915 11 12 13 14 15 11 H 0.000000 12 H 1.773340 0.000000 13 C 3.521496 4.169569 0.000000 14 H 4.135394 4.356594 1.094292 0.000000 15 H 4.354959 5.197382 1.090621 1.773342 0.000000 16 H 3.146185 3.937519 1.093823 1.757382 1.766790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7432140 2.8798232 2.2967803 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6161689675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000029 0.000139 0.000045 Rot= 1.000000 -0.000014 -0.000000 0.000023 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) = -234.696345456 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461764 0.001579698 -0.000928725 2 6 -0.000394813 -0.003033515 0.000963976 3 6 -0.000681546 0.003033638 0.000785987 4 6 0.000619686 -0.001578078 -0.000830213 5 1 -0.000004878 -0.000000243 -0.000000244 6 1 -0.000002206 -0.000000798 0.000000801 7 1 -0.000000365 0.000000342 0.000002837 8 1 0.000001829 0.000000014 0.000004414 9 6 -0.000003038 -0.000005926 0.000000823 10 1 -0.000000226 0.000000920 0.000000554 11 1 -0.000000940 -0.000001230 -0.000001593 12 1 0.000000965 -0.000000603 -0.000000473 13 6 0.000001077 0.000004763 0.000002306 14 1 0.000001536 0.000001217 0.000000283 15 1 0.000000591 0.000000536 -0.000001549 16 1 0.000000563 -0.000000734 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033638 RMS 0.000759763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580409 RMS 0.000319770 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 12 out of 61 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= -4.55D-08 DEPred=-4.39D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.30D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00206 0.00625 0.01469 0.01680 0.02881 Eigenvalues --- 0.03238 0.03584 0.03637 0.06155 0.07117 Eigenvalues --- 0.07129 0.07216 0.13241 0.15233 0.15534 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16145 Eigenvalues --- 0.16317 0.16446 0.20682 0.24979 0.25145 Eigenvalues --- 0.30998 0.31441 0.33761 0.34279 0.34438 Eigenvalues --- 0.34494 0.34647 0.34833 0.34924 0.35565 Eigenvalues --- 0.35603 0.35827 0.36683 0.40783 0.57333 Eigenvalues --- 0.586041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.42446607D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06425 -0.07479 0.01054 Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 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 2.51909 -0.00000 0.00000 -0.00000 0.00000 2.51909 R2 2.04951 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R3 2.04684 -0.00000 -0.00000 -0.00000 -0.00000 2.04684 R4 2.81913 0.00000 -0.00000 0.00000 -0.00000 2.81913 R5 2.85171 -0.00000 0.00000 -0.00000 0.00000 2.85171 R6 2.51909 -0.00000 0.00000 -0.00000 0.00000 2.51909 R7 2.85175 0.00000 0.00000 -0.00000 0.00000 2.85176 R8 2.04684 -0.00000 -0.00000 -0.00000 -0.00000 2.04684 R9 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R10 2.06703 -0.00000 -0.00000 0.00000 -0.00000 2.06702 R11 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R12 2.06098 -0.00000 -0.00000 -0.00000 -0.00000 2.06098 R13 2.06791 -0.00000 0.00000 -0.00000 -0.00000 2.06791 R14 2.06098 -0.00000 -0.00000 -0.00000 -0.00000 2.06097 R15 2.06703 -0.00000 -0.00000 0.00000 -0.00000 2.06702 A1 2.11799 -0.00000 -0.00000 -0.00000 -0.00001 2.11798 A2 2.11894 -0.00000 -0.00000 -0.00003 -0.00003 2.11891 A3 2.04626 0.00000 0.00000 0.00003 0.00003 2.04629 A4 2.11244 -0.00002 0.00000 -0.00001 -0.00001 2.11243 A5 2.12892 0.00004 -0.00000 -0.00001 -0.00002 2.12890 A6 2.04121 -0.00000 0.00000 0.00002 0.00002 2.04124 A7 2.11237 -0.00002 0.00000 -0.00000 -0.00000 2.11237 A8 2.04129 -0.00000 0.00000 0.00002 0.00002 2.04131 A9 2.12891 0.00003 -0.00000 -0.00001 -0.00002 2.12889 A10 2.11894 -0.00000 -0.00000 -0.00002 -0.00003 2.11891 A11 2.11803 -0.00000 -0.00000 -0.00000 -0.00001 2.11802 A12 2.04622 0.00000 0.00000 0.00003 0.00003 2.04625 A13 1.94631 0.00000 0.00000 0.00002 0.00002 1.94633 A14 1.93316 -0.00000 0.00000 -0.00001 -0.00001 1.93315 A15 1.93849 -0.00000 0.00000 -0.00001 -0.00001 1.93848 A16 1.86517 -0.00000 -0.00000 -0.00000 -0.00000 1.86516 A17 1.88421 0.00000 0.00000 0.00001 0.00001 1.88422 A18 1.89387 -0.00000 -0.00000 -0.00001 -0.00001 1.89386 A19 1.93315 -0.00000 0.00000 -0.00001 -0.00000 1.93315 A20 1.93848 -0.00000 0.00000 -0.00001 -0.00001 1.93847 A21 1.94634 0.00000 0.00000 0.00002 0.00002 1.94636 A22 1.89387 -0.00000 -0.00000 -0.00001 -0.00001 1.89386 A23 1.86512 -0.00000 -0.00000 -0.00000 -0.00000 1.86512 A24 1.88423 0.00000 0.00000 0.00001 0.00001 1.88424 D1 3.13409 0.00029 -0.00001 0.00001 -0.00001 3.13409 D2 0.03131 -0.00029 -0.00002 0.00003 0.00001 0.03132 D3 -0.00939 0.00030 -0.00001 0.00003 0.00002 -0.00937 D4 -3.11218 -0.00029 -0.00001 0.00005 0.00004 -3.11214 D5 1.15192 -0.00158 -0.00000 0.00000 -0.00000 1.15192 D6 -2.02675 -0.00102 0.00000 -0.00002 -0.00001 -2.02677 D7 -2.02660 -0.00102 0.00000 -0.00002 -0.00002 -2.02662 D8 1.07791 -0.00046 0.00001 -0.00004 -0.00003 1.07788 D9 2.03819 0.00028 0.00006 0.00004 0.00009 2.03828 D10 -2.17015 0.00028 0.00006 0.00004 0.00010 -2.17005 D11 -0.06429 0.00028 0.00005 0.00002 0.00007 -0.06422 D12 -1.06610 -0.00028 0.00005 0.00006 0.00011 -1.06599 D13 1.00875 -0.00028 0.00005 0.00006 0.00012 1.00886 D14 3.11460 -0.00028 0.00005 0.00004 0.00009 3.11469 D15 -0.00956 0.00030 -0.00001 0.00002 0.00001 -0.00954 D16 3.13390 0.00029 -0.00001 0.00003 0.00002 3.13392 D17 -3.11218 -0.00029 -0.00001 0.00004 0.00003 -3.11216 D18 0.03127 -0.00029 -0.00001 0.00004 0.00003 0.03130 D19 1.01001 -0.00028 0.00005 -0.00002 0.00003 1.01004 D20 3.11585 -0.00028 0.00004 -0.00004 0.00001 3.11585 D21 -1.06480 -0.00028 0.00005 -0.00003 0.00003 -1.06477 D22 -2.16904 0.00028 0.00005 -0.00003 0.00002 -2.16902 D23 -0.06320 0.00028 0.00005 -0.00005 -0.00001 -0.06321 D24 2.03934 0.00028 0.00005 -0.00004 0.00001 2.03935 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-5.100709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.333 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.333 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5091 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0906 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3517 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4062 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.242 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0337 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.9782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9529 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0301 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.9571 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.9774 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4061 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3542 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2396 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5151 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.7621 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.0671 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8662 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9571 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5109 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.7614 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.0668 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.517 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5109 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8637 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9587 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5704 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 1.7936 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -0.538 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) -178.3147 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 66.0001 -DE/DX = -0.0016 ! ! D6 D(1,2,3,13) -116.1244 -DE/DX = -0.001 ! ! D7 D(9,2,3,4) -116.1156 -DE/DX = -0.001 ! ! D8 D(9,2,3,13) 61.76 -DE/DX = -0.0005 ! ! D9 D(1,2,9,10) 116.7797 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -124.3402 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) -3.6837 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -61.0832 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 57.7969 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) 178.4534 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -0.5475 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 179.5594 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) -178.3151 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 1.7918 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 57.8691 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) 178.5249 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -61.0086 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -124.277 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) -3.6211 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 116.8454 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01859634 RMS(Int)= 0.01032253 Iteration 2 RMS(Cart)= 0.00033698 RMS(Int)= 0.01032185 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.01032185 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032185 Iteration 1 RMS(Cart)= 0.01138957 RMS(Int)= 0.00631517 Iteration 2 RMS(Cart)= 0.00697255 RMS(Int)= 0.00702454 Iteration 3 RMS(Cart)= 0.00426569 RMS(Int)= 0.00802946 Iteration 4 RMS(Cart)= 0.00260858 RMS(Int)= 0.00878726 Iteration 5 RMS(Cart)= 0.00159478 RMS(Int)= 0.00929044 Iteration 6 RMS(Cart)= 0.00097483 RMS(Int)= 0.00961043 Iteration 7 RMS(Cart)= 0.00059581 RMS(Int)= 0.00981015 Iteration 8 RMS(Cart)= 0.00036414 RMS(Int)= 0.00993367 Iteration 9 RMS(Cart)= 0.00022254 RMS(Int)= 0.01000967 Iteration 10 RMS(Cart)= 0.00013600 RMS(Int)= 0.01005631 Iteration 11 RMS(Cart)= 0.00008311 RMS(Int)= 0.01008487 Iteration 12 RMS(Cart)= 0.00005079 RMS(Int)= 0.01010236 Iteration 13 RMS(Cart)= 0.00003104 RMS(Int)= 0.01011305 Iteration 14 RMS(Cart)= 0.00001897 RMS(Int)= 0.01011959 Iteration 15 RMS(Cart)= 0.00001159 RMS(Int)= 0.01012359 Iteration 16 RMS(Cart)= 0.00000708 RMS(Int)= 0.01012603 Iteration 17 RMS(Cart)= 0.00000433 RMS(Int)= 0.01012753 Iteration 18 RMS(Cart)= 0.00000265 RMS(Int)= 0.01012844 Iteration 19 RMS(Cart)= 0.00000162 RMS(Int)= 0.01012900 Iteration 20 RMS(Cart)= 0.00000099 RMS(Int)= 0.01012934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082361 -0.737638 0.210423 2 6 0 -0.006798 -0.035113 1.340925 3 6 0 1.262565 0.034994 2.121526 4 6 0 2.305511 0.737535 1.678812 5 1 0 2.274139 1.256456 0.728524 6 1 0 3.221445 0.811649 2.254860 7 1 0 -1.009721 -0.811562 -0.347077 8 1 0 0.779778 -1.256712 -0.190312 9 6 0 -1.216938 0.639439 1.939146 10 1 0 -1.473591 0.212802 2.913121 11 1 0 -1.027381 1.705237 2.099376 12 1 0 -2.085383 0.536343 1.287491 13 6 0 1.274756 -0.639363 3.471522 14 1 0 1.047343 -1.705409 3.374689 15 1 0 2.247820 -0.535225 3.952947 16 1 0 0.520601 -0.213434 4.139617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333149 0.000000 3 C 2.461321 1.491822 0.000000 4 C 3.167686 2.461285 1.333153 0.000000 5 H 3.130165 2.691814 2.110854 1.083194 0.000000 6 H 4.182720 3.460323 2.111441 1.084555 1.850660 7 H 1.084558 2.111417 3.460338 4.182665 4.027078 8 H 1.083194 2.110851 2.691873 3.130257 3.064864 9 C 2.484369 1.509082 2.558623 3.533418 3.746190 10 H 3.184876 2.164427 2.853908 4.010047 4.461744 11 H 3.229372 2.155379 2.834441 3.495924 3.602870 12 H 2.606760 2.156371 3.486506 4.412886 4.453812 13 C 3.533580 2.558698 1.509104 2.484374 3.480938 14 H 3.496483 2.835012 2.155398 3.229080 4.156904 15 H 4.413299 3.486556 2.156382 2.606710 3.688864 16 H 4.009604 2.853529 2.164468 3.185249 4.107436 6 7 8 9 10 6 H 0.000000 7 H 5.225673 0.000000 8 H 4.027248 1.850686 0.000000 9 C 4.452929 2.715725 3.480927 0.000000 10 H 4.778629 3.448680 4.107120 1.093854 0.000000 11 H 4.344560 3.509947 4.157118 1.094318 1.757455 12 H 5.401298 2.376071 3.688915 1.090633 1.766816 13 C 2.715751 4.453109 3.746352 3.192499 2.931110 14 H 3.509461 4.345344 3.603075 3.561750 3.201201 15 H 2.376030 5.401680 4.454469 4.176096 3.935693 16 H 3.449299 4.778083 4.461378 2.930616 2.379658 11 12 13 14 15 11 H 0.000000 12 H 1.773370 0.000000 13 C 3.560866 4.176458 0.000000 14 H 4.190872 4.381303 1.094325 0.000000 15 H 4.379765 5.198996 1.090628 1.773374 0.000000 16 H 3.200021 3.935473 1.093854 1.757431 1.766828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7494321 2.8307870 2.3276715 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5537929625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001397 0.000088 -0.002271 Rot= 1.000000 -0.000009 0.000000 0.000012 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) = -234.695801683 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124973 0.002204009 -0.001096807 2 6 -0.001726013 -0.006807646 0.001577079 3 6 -0.000625433 0.006809099 0.002249941 4 6 0.000470372 -0.002202902 -0.001498360 5 1 0.000137781 -0.000217846 -0.000185043 6 1 0.000025725 -0.000052786 -0.000068477 7 1 0.000049696 0.000052677 -0.000054994 8 1 0.000102538 0.000217444 -0.000209059 9 6 0.000420844 0.001248124 -0.000200784 10 1 0.000154535 -0.000025783 -0.000053716 11 1 -0.000121126 0.000030718 0.000094661 12 1 0.000031477 -0.000014175 -0.000034276 13 6 -0.000009235 -0.001248958 -0.000467247 14 1 -0.000030672 -0.000030229 0.000150640 15 1 0.000017106 0.000013716 -0.000044436 16 1 -0.000022569 0.000024537 -0.000159123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006809099 RMS 0.001595259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445944 RMS 0.000571401 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.00625 0.01467 0.01685 0.02881 Eigenvalues --- 0.03238 0.03584 0.03637 0.06154 0.07117 Eigenvalues --- 0.07129 0.07216 0.13241 0.15233 0.15533 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16145 Eigenvalues --- 0.16317 0.16447 0.20627 0.24938 0.25100 Eigenvalues --- 0.30979 0.31440 0.33758 0.34277 0.34438 Eigenvalues --- 0.34492 0.34634 0.34833 0.34922 0.35565 Eigenvalues --- 0.35603 0.35827 0.36647 0.40720 0.57333 Eigenvalues --- 0.586021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99763639D-04 EMin= 2.05840387D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03737939 RMS(Int)= 0.00059664 Iteration 2 RMS(Cart)= 0.00073121 RMS(Int)= 0.00006376 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006376 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00001502 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00001644 Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00001739 Iteration 6 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001799 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001837 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51929 -0.00022 0.00000 -0.00128 -0.00128 2.51801 R2 2.04952 -0.00002 0.00000 0.00003 0.00003 2.04955 R3 2.04694 0.00005 0.00000 0.00012 0.00012 2.04706 R4 2.81914 0.00010 0.00000 0.00284 0.00284 2.82198 R5 2.85175 0.00009 0.00000 -0.00038 -0.00038 2.85137 R6 2.51929 -0.00023 0.00000 -0.00129 -0.00129 2.51800 R7 2.85179 0.00009 0.00000 -0.00033 -0.00033 2.85146 R8 2.04694 0.00005 0.00000 0.00013 0.00013 2.04706 R9 2.04951 -0.00002 0.00000 0.00002 0.00002 2.04953 R10 2.06708 -0.00007 0.00000 -0.00009 -0.00009 2.06699 R11 2.06796 0.00002 0.00000 -0.00014 -0.00014 2.06782 R12 2.06100 -0.00000 0.00000 0.00010 0.00010 2.06109 R13 2.06797 0.00002 0.00000 -0.00016 -0.00016 2.06782 R14 2.06099 -0.00000 0.00000 0.00010 0.00010 2.06109 R15 2.06708 -0.00007 0.00000 -0.00005 -0.00005 2.06703 A1 2.11798 0.00002 0.00000 0.00019 0.00019 2.11817 A2 2.11898 0.00003 0.00000 -0.00060 -0.00060 2.11837 A3 2.04623 -0.00004 0.00000 0.00041 0.00041 2.04664 A4 2.11380 -0.00037 0.00000 -0.00083 -0.00102 2.11278 A5 2.12499 0.00097 0.00000 0.00641 0.00623 2.13121 A6 2.04193 -0.00052 0.00000 -0.00322 -0.00341 2.03852 A7 2.11374 -0.00037 0.00000 -0.00077 -0.00096 2.11279 A8 2.04200 -0.00052 0.00000 -0.00326 -0.00345 2.03855 A9 2.12496 0.00097 0.00000 0.00639 0.00620 2.13117 A10 2.11898 0.00002 0.00000 -0.00060 -0.00061 2.11837 A11 2.11802 0.00002 0.00000 0.00018 0.00018 2.11820 A12 2.04619 -0.00004 0.00000 0.00042 0.00041 2.04661 A13 1.94634 -0.00024 0.00000 0.00052 0.00052 1.94686 A14 1.93316 0.00027 0.00000 -0.00218 -0.00218 1.93098 A15 1.93845 -0.00006 0.00000 0.00103 0.00103 1.93948 A16 1.86516 -0.00004 0.00000 -0.00087 -0.00088 1.86429 A17 1.88422 0.00011 0.00000 0.00103 0.00103 1.88525 A18 1.89387 -0.00004 0.00000 0.00047 0.00047 1.89434 A19 1.93315 0.00027 0.00000 -0.00211 -0.00211 1.93104 A20 1.93844 -0.00006 0.00000 0.00097 0.00097 1.93941 A21 1.94637 -0.00024 0.00000 0.00062 0.00062 1.94699 A22 1.89387 -0.00004 0.00000 0.00054 0.00054 1.89442 A23 1.86512 -0.00004 0.00000 -0.00097 -0.00097 1.86415 A24 1.88424 0.00011 0.00000 0.00094 0.00094 1.88519 D1 3.11459 0.00075 0.00000 0.01251 0.01257 3.12717 D2 0.05079 -0.00060 0.00000 -0.02443 -0.02449 0.02630 D3 -0.02887 0.00040 0.00000 0.00943 0.00949 -0.01938 D4 -3.09266 -0.00094 0.00000 -0.02752 -0.02758 -3.12024 D5 1.25663 -0.00245 0.00000 0.00000 0.00001 1.25664 D6 -1.95934 -0.00110 0.00000 0.03554 0.03546 -1.92388 D7 -1.95919 -0.00110 0.00000 0.03567 0.03559 -1.92360 D8 1.10802 0.00025 0.00000 0.07120 0.07104 1.17906 D9 2.01956 0.00064 0.00000 0.04698 0.04702 2.06658 D10 -2.18876 0.00061 0.00000 0.04478 0.04482 -2.14393 D11 -0.08294 0.00070 0.00000 0.04460 0.04464 -0.03830 D12 -1.04729 -0.00066 0.00000 0.01140 0.01136 -1.03592 D13 1.02758 -0.00069 0.00000 0.00921 0.00917 1.03675 D14 3.13340 -0.00060 0.00000 0.00903 0.00899 -3.14080 D15 -0.02904 0.00040 0.00000 0.00924 0.00930 -0.01974 D16 3.11442 0.00075 0.00000 0.01282 0.01288 3.12730 D17 -3.09268 -0.00094 0.00000 -0.02757 -0.02763 -3.12031 D18 0.05078 -0.00060 0.00000 -0.02399 -0.02405 0.02673 D19 1.02875 -0.00069 0.00000 0.00763 0.00759 1.03634 D20 3.13457 -0.00060 0.00000 0.00754 0.00751 -3.14111 D21 -1.04607 -0.00066 0.00000 0.00983 0.00979 -1.03628 D22 -2.18773 0.00061 0.00000 0.04308 0.04312 -2.14462 D23 -0.08192 0.00070 0.00000 0.04299 0.04303 -0.03889 D24 2.02063 0.00064 0.00000 0.04528 0.04532 2.06595 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.133205 0.001800 NO RMS Displacement 0.037416 0.001200 NO Predicted change in Energy=-1.027471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082193 -0.753304 0.227668 2 6 0 -0.014813 -0.043545 1.353362 3 6 0 1.255059 0.043461 2.134309 4 6 0 2.289976 0.753442 1.686702 5 1 0 2.248936 1.272986 0.737048 6 1 0 3.209899 0.830789 2.255950 7 1 0 -1.005301 -0.830735 -0.336402 8 1 0 0.783809 -1.272926 -0.164102 9 6 0 -1.216897 0.664364 1.928327 10 1 0 -1.470384 0.283291 2.921776 11 1 0 -1.016944 1.734245 2.041197 12 1 0 -2.090104 0.540604 1.286622 13 6 0 1.284313 -0.664416 3.466571 14 1 0 1.092964 -1.734244 3.339210 15 1 0 2.251101 -0.540861 3.956104 16 1 0 0.512366 -0.283152 4.141247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332474 0.000000 3 C 2.461374 1.493327 0.000000 4 C 3.166425 2.461373 1.332470 0.000000 5 H 3.130412 2.690289 2.109943 1.083260 0.000000 6 H 4.178654 3.460909 2.110943 1.084567 1.850960 7 H 1.084573 2.110933 3.460905 4.178686 4.020944 8 H 1.083259 2.109947 2.690287 3.130524 3.072513 9 C 2.487887 1.508882 2.557053 3.516316 3.715046 10 H 3.203096 2.164585 2.847045 3.985820 4.425593 11 H 3.217227 2.153582 2.833623 3.467472 3.546764 12 H 2.612908 2.156969 3.486523 4.403460 4.434600 13 C 3.516494 2.557120 1.508929 2.487893 3.483435 14 H 3.467698 2.833589 2.153670 3.217484 4.141370 15 H 4.403479 3.486539 2.156958 2.612837 3.694911 16 H 3.986307 2.847390 2.164733 3.203001 4.126234 6 7 8 9 10 6 H 0.000000 7 H 5.220044 0.000000 8 H 4.020967 1.850983 0.000000 9 C 4.442022 2.721964 3.483415 0.000000 10 H 4.759005 3.474633 4.126238 1.093806 0.000000 11 H 4.327649 3.497461 4.141151 1.094242 1.756785 12 H 5.395724 2.385702 3.694979 1.090684 1.767481 13 C 2.721970 4.442139 3.715181 3.223028 2.963665 14 H 3.497750 4.327721 3.547053 3.616542 3.288686 15 H 2.385632 5.395719 4.434519 4.194217 3.949495 16 H 3.474463 4.759464 4.425987 2.963976 2.395677 11 12 13 14 15 11 H 0.000000 12 H 1.773650 0.000000 13 C 3.616773 4.194156 0.000000 14 H 4.262272 4.418142 1.094242 0.000000 15 H 4.418494 5.209775 1.090682 1.773697 0.000000 16 H 3.289208 3.949723 1.093825 1.756709 1.767453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7404680 2.8064614 2.3479107 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5167834212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004300 -0.000399 0.007082 Rot= 1.000000 0.000033 0.000010 -0.000094 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695905267 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601438 0.001651469 -0.000999461 2 6 -0.000527741 -0.003237000 0.001163941 3 6 -0.000815958 0.003239802 0.001018949 4 6 0.000632756 -0.001674908 -0.001007636 5 1 0.000071572 0.000043435 0.000018287 6 1 0.000027047 0.000028781 -0.000024938 7 1 0.000014017 -0.000019437 -0.000040517 8 1 -0.000046535 -0.000036156 -0.000063349 9 6 0.000086911 0.000066455 -0.000040363 10 1 0.000045127 -0.000027317 0.000047893 11 1 -0.000008425 0.000006072 0.000014271 12 1 -0.000034543 -0.000009492 -0.000001881 13 6 -0.000003234 -0.000065588 -0.000092741 14 1 0.000003180 -0.000007364 0.000006057 15 1 0.000016516 0.000004909 0.000030172 16 1 -0.000062128 0.000036338 -0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239802 RMS 0.000825133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001674928 RMS 0.000343744 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 13 out of 61 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= -1.04D-04 DEPred=-1.03D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 9.6547D-01 4.5877D-01 Trust test= 1.01D+00 RLast= 1.53D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00625 0.01488 0.01681 0.02881 Eigenvalues --- 0.03240 0.03586 0.03647 0.06148 0.07108 Eigenvalues --- 0.07140 0.07229 0.13236 0.15226 0.15532 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16146 Eigenvalues --- 0.16291 0.16445 0.20606 0.24978 0.25144 Eigenvalues --- 0.30966 0.31441 0.33739 0.34278 0.34438 Eigenvalues --- 0.34496 0.34665 0.34834 0.34931 0.35565 Eigenvalues --- 0.35603 0.35827 0.36662 0.40756 0.57333 Eigenvalues --- 0.586361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21557279D-06 EMin= 2.02836071D-03 Quartic linear search produced a step of 0.03258. Iteration 1 RMS(Cart)= 0.00322586 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51801 0.00005 -0.00004 0.00006 0.00002 2.51803 R2 2.04955 0.00001 0.00000 0.00003 0.00003 2.04958 R3 2.04706 0.00000 0.00000 0.00000 0.00001 2.04707 R4 2.82198 -0.00006 0.00009 -0.00001 0.00008 2.82206 R5 2.85137 -0.00005 -0.00001 -0.00016 -0.00017 2.85120 R6 2.51800 0.00005 -0.00004 0.00006 0.00002 2.51803 R7 2.85146 -0.00006 -0.00001 -0.00020 -0.00021 2.85126 R8 2.04706 0.00000 0.00000 -0.00000 0.00000 2.04707 R9 2.04953 0.00001 0.00000 0.00003 0.00004 2.04957 R10 2.06699 0.00004 -0.00000 0.00008 0.00007 2.06707 R11 2.06782 0.00001 -0.00000 0.00002 0.00002 2.06784 R12 2.06109 0.00003 0.00000 0.00008 0.00008 2.06117 R13 2.06782 0.00001 -0.00001 0.00002 0.00002 2.06784 R14 2.06109 0.00003 0.00000 0.00007 0.00008 2.06117 R15 2.06703 0.00004 -0.00000 0.00007 0.00007 2.06710 A1 2.11817 0.00000 0.00001 -0.00000 0.00000 2.11817 A2 2.11837 0.00009 -0.00002 0.00059 0.00057 2.11894 A3 2.04664 -0.00009 0.00001 -0.00058 -0.00057 2.04607 A4 2.11278 0.00009 -0.00003 0.00029 0.00025 2.11303 A5 2.13121 0.00014 0.00020 0.00017 0.00036 2.13158 A6 2.03852 -0.00021 -0.00011 -0.00045 -0.00056 2.03795 A7 2.11279 0.00008 -0.00003 0.00027 0.00023 2.11301 A8 2.03855 -0.00021 -0.00011 -0.00042 -0.00054 2.03801 A9 2.13117 0.00014 0.00020 0.00016 0.00036 2.13152 A10 2.11837 0.00008 -0.00002 0.00058 0.00056 2.11893 A11 2.11820 0.00000 0.00001 -0.00000 0.00000 2.11820 A12 2.04661 -0.00009 0.00001 -0.00057 -0.00056 2.04604 A13 1.94686 -0.00009 0.00002 -0.00048 -0.00046 1.94641 A14 1.93098 0.00003 -0.00007 0.00005 -0.00002 1.93096 A15 1.93948 0.00004 0.00003 0.00033 0.00036 1.93985 A16 1.86429 0.00000 -0.00003 -0.00013 -0.00015 1.86413 A17 1.88525 0.00002 0.00003 0.00014 0.00017 1.88542 A18 1.89434 -0.00000 0.00002 0.00008 0.00009 1.89443 A19 1.93104 0.00002 -0.00007 0.00001 -0.00006 1.93099 A20 1.93941 0.00004 0.00003 0.00037 0.00040 1.93981 A21 1.94699 -0.00010 0.00002 -0.00056 -0.00054 1.94645 A22 1.89442 -0.00001 0.00002 0.00004 0.00006 1.89448 A23 1.86415 0.00002 -0.00003 -0.00003 -0.00006 1.86409 A24 1.88519 0.00003 0.00003 0.00016 0.00020 1.88538 D1 3.12717 0.00032 0.00041 0.00001 0.00043 3.12759 D2 0.02630 -0.00030 -0.00080 -0.00013 -0.00093 0.02538 D3 -0.01938 0.00032 0.00031 0.00032 0.00063 -0.01875 D4 -3.12024 -0.00030 -0.00090 0.00018 -0.00072 -3.12097 D5 1.25664 -0.00167 0.00000 0.00000 0.00000 1.25664 D6 -1.92388 -0.00108 0.00116 0.00020 0.00135 -1.92253 D7 -1.92360 -0.00108 0.00116 0.00015 0.00130 -1.92230 D8 1.17906 -0.00048 0.00231 0.00035 0.00266 1.18172 D9 2.06658 0.00032 0.00153 0.00398 0.00552 2.07210 D10 -2.14393 0.00029 0.00146 0.00355 0.00501 -2.13892 D11 -0.03830 0.00033 0.00145 0.00391 0.00536 -0.03293 D12 -1.03592 -0.00028 0.00037 0.00383 0.00420 -1.03172 D13 1.03675 -0.00031 0.00030 0.00340 0.00370 1.04045 D14 -3.14080 -0.00028 0.00029 0.00376 0.00405 -3.13675 D15 -0.01974 0.00033 0.00030 0.00060 0.00090 -0.01884 D16 3.12730 0.00031 0.00042 -0.00025 0.00017 3.12747 D17 -3.12031 -0.00030 -0.00090 0.00040 -0.00050 -3.12081 D18 0.02673 -0.00031 -0.00078 -0.00045 -0.00124 0.02549 D19 1.03634 -0.00031 0.00025 0.00363 0.00388 1.04022 D20 -3.14111 -0.00028 0.00024 0.00394 0.00418 -3.13693 D21 -1.03628 -0.00028 0.00032 0.00402 0.00434 -1.03194 D22 -2.14462 0.00029 0.00140 0.00383 0.00524 -2.13938 D23 -0.03889 0.00033 0.00140 0.00414 0.00555 -0.03334 D24 2.06595 0.00032 0.00148 0.00422 0.00570 2.07164 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009716 0.001800 NO RMS Displacement 0.003225 0.001200 NO Predicted change in Energy=-7.631662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082511 -0.753760 0.228074 2 6 0 -0.015003 -0.043821 1.353662 3 6 0 1.254881 0.043683 2.134615 4 6 0 2.289782 0.753768 1.687103 5 1 0 2.249107 1.274059 0.737841 6 1 0 3.209661 0.831208 2.256446 7 1 0 -1.005632 -0.831076 -0.336022 8 1 0 0.783003 -1.274004 -0.163959 9 6 0 -1.216292 0.665568 1.928226 10 1 0 -1.466713 0.288433 2.923996 11 1 0 -1.016841 1.736052 2.036252 12 1 0 -2.091111 0.538470 1.289303 13 6 0 1.284152 -0.665611 3.465999 14 1 0 1.097515 -1.736070 3.336886 15 1 0 2.249135 -0.538614 3.958294 16 1 0 0.508654 -0.288285 4.138871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332486 0.000000 3 C 2.461592 1.493369 0.000000 4 C 3.166888 2.461578 1.332482 0.000000 5 H 3.131829 2.691140 2.110282 1.083261 0.000000 6 H 4.179092 3.461091 2.110971 1.084585 1.850660 7 H 1.084590 2.110959 3.461094 4.179057 4.022201 8 H 1.083263 2.110293 2.691172 3.131879 3.074951 9 C 2.488065 1.508792 2.556567 3.515463 3.714333 10 H 3.204712 2.164210 2.844310 3.982173 4.422449 11 H 3.215843 2.153499 2.834521 3.467066 3.544817 12 H 2.613530 2.157181 3.486406 4.404182 4.436518 13 C 3.515636 2.556637 1.508820 2.488052 3.483720 14 H 3.467291 2.834534 2.153542 3.215989 4.140299 15 H 4.404248 3.486437 2.157177 2.613467 3.695551 16 H 3.982521 2.844532 2.164277 3.204600 4.127602 6 7 8 9 10 6 H 0.000000 7 H 5.220419 0.000000 8 H 4.022305 1.850678 0.000000 9 C 4.441196 2.722341 3.483728 0.000000 10 H 4.754861 3.477587 4.127699 1.093846 0.000000 11 H 4.327880 3.495419 4.140145 1.094252 1.756723 12 H 5.396224 2.386546 3.695614 1.090726 1.767657 13 C 2.722328 4.441380 3.714550 3.223198 2.961626 14 H 3.495630 4.328105 3.545185 3.620206 3.293077 15 H 2.386484 5.396312 4.436587 4.192901 3.944783 16 H 3.477387 4.755244 4.422810 2.961794 2.389686 11 12 13 14 15 11 H 0.000000 12 H 1.773751 0.000000 13 C 3.620323 4.192877 0.000000 14 H 4.268230 4.419668 1.094252 0.000000 15 H 4.419836 5.207817 1.090722 1.773776 0.000000 16 H 3.293339 3.944912 1.093860 1.756707 1.767639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7397712 2.8059106 2.3489701 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5198774392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000107 0.000262 0.000158 Rot= 1.000000 -0.000026 -0.000003 0.000056 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) = -234.695906168 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536654 0.001614298 -0.000996585 2 6 -0.000437633 -0.003108779 0.001065901 3 6 -0.000756370 0.003107770 0.000879203 4 6 0.000648541 -0.001611397 -0.000933934 5 1 0.000018546 0.000009731 0.000002485 6 1 0.000014190 0.000009419 -0.000007466 7 1 -0.000000241 -0.000008891 -0.000015828 8 1 -0.000011790 -0.000009956 -0.000015518 9 6 0.000017004 0.000006737 0.000004098 10 1 0.000003663 -0.000002149 0.000010299 11 1 0.000000930 0.000001940 0.000005457 12 1 -0.000006740 -0.000001852 0.000007103 13 6 -0.000013214 -0.000007740 -0.000011885 14 1 -0.000000021 -0.000002622 -0.000000180 15 1 -0.000002863 0.000000854 0.000008766 16 1 -0.000010657 0.000002636 -0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108779 RMS 0.000787598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644573 RMS 0.000333502 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 13 out of 61 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= -9.02D-07 DEPred=-7.63D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.71D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00199 0.00623 0.01530 0.01683 0.02881 Eigenvalues --- 0.03234 0.03589 0.03646 0.06118 0.07088 Eigenvalues --- 0.07110 0.07229 0.12702 0.15229 0.15617 Eigenvalues --- 0.15904 0.15998 0.15999 0.16000 0.16005 Eigenvalues --- 0.16225 0.16448 0.20376 0.24980 0.25145 Eigenvalues --- 0.29343 0.31443 0.33000 0.34163 0.34375 Eigenvalues --- 0.34438 0.34512 0.34833 0.34967 0.34986 Eigenvalues --- 0.35579 0.35603 0.35827 0.40713 0.57333 Eigenvalues --- 0.588151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.48475764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25285 -0.25285 Iteration 1 RMS(Cart)= 0.00088495 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51803 -0.00001 0.00001 -0.00005 -0.00004 2.51799 R2 2.04958 0.00001 0.00001 0.00003 0.00003 2.04961 R3 2.04707 0.00000 0.00000 0.00000 0.00000 2.04707 R4 2.82206 -0.00003 0.00002 -0.00004 -0.00002 2.82203 R5 2.85120 0.00000 -0.00004 0.00004 -0.00000 2.85120 R6 2.51803 -0.00000 0.00001 -0.00004 -0.00003 2.51799 R7 2.85126 -0.00000 -0.00005 0.00004 -0.00001 2.85125 R8 2.04707 0.00000 0.00000 0.00000 0.00000 2.04707 R9 2.04957 0.00001 0.00001 0.00003 0.00003 2.04960 R10 2.06707 0.00001 0.00002 -0.00001 0.00001 2.06708 R11 2.06784 0.00000 0.00000 0.00001 0.00001 2.06785 R12 2.06117 0.00000 0.00002 -0.00001 0.00001 2.06118 R13 2.06784 0.00000 0.00000 0.00001 0.00001 2.06785 R14 2.06117 0.00000 0.00002 -0.00001 0.00001 2.06117 R15 2.06710 0.00001 0.00002 -0.00001 0.00001 2.06710 A1 2.11817 0.00001 0.00000 0.00005 0.00005 2.11822 A2 2.11894 0.00002 0.00014 0.00002 0.00016 2.11910 A3 2.04607 -0.00003 -0.00014 -0.00007 -0.00021 2.04586 A4 2.11303 0.00004 0.00006 0.00012 0.00018 2.11321 A5 2.13158 0.00007 0.00009 0.00004 0.00013 2.13171 A6 2.03795 -0.00009 -0.00014 -0.00017 -0.00031 2.03764 A7 2.11301 0.00003 0.00006 0.00010 0.00016 2.11317 A8 2.03801 -0.00009 -0.00014 -0.00017 -0.00031 2.03770 A9 2.13152 0.00008 0.00009 0.00006 0.00016 2.13168 A10 2.11893 0.00002 0.00014 0.00002 0.00016 2.11909 A11 2.11820 0.00001 0.00000 0.00005 0.00005 2.11825 A12 2.04604 -0.00003 -0.00014 -0.00007 -0.00021 2.04584 A13 1.94641 -0.00001 -0.00012 0.00004 -0.00007 1.94633 A14 1.93096 0.00000 -0.00000 -0.00003 -0.00003 1.93093 A15 1.93985 0.00001 0.00009 0.00007 0.00016 1.94000 A16 1.86413 -0.00000 -0.00004 -0.00003 -0.00007 1.86406 A17 1.88542 -0.00000 0.00004 -0.00005 -0.00001 1.88542 A18 1.89443 -0.00000 0.00002 -0.00000 0.00002 1.89445 A19 1.93099 -0.00000 -0.00001 -0.00003 -0.00005 1.93094 A20 1.93981 0.00002 0.00010 0.00007 0.00017 1.93998 A21 1.94645 -0.00001 -0.00014 0.00004 -0.00009 1.94636 A22 1.89448 -0.00000 0.00002 -0.00001 0.00000 1.89448 A23 1.86409 0.00000 -0.00001 -0.00003 -0.00004 1.86405 A24 1.88538 -0.00000 0.00005 -0.00004 0.00001 1.88539 D1 3.12759 0.00031 0.00011 -0.00006 0.00005 3.12764 D2 0.02538 -0.00030 -0.00023 0.00011 -0.00013 0.02525 D3 -0.01875 0.00031 0.00016 -0.00006 0.00010 -0.01865 D4 -3.12097 -0.00030 -0.00018 0.00011 -0.00008 -3.12104 D5 1.25664 -0.00164 0.00000 0.00000 -0.00000 1.25664 D6 -1.92253 -0.00106 0.00034 -0.00019 0.00015 -1.92238 D7 -1.92230 -0.00106 0.00033 -0.00016 0.00017 -1.92213 D8 1.18172 -0.00048 0.00067 -0.00035 0.00032 1.18204 D9 2.07210 0.00030 0.00139 -0.00018 0.00122 2.07331 D10 -2.13892 0.00029 0.00127 -0.00021 0.00106 -2.13787 D11 -0.03293 0.00030 0.00136 -0.00019 0.00117 -0.03177 D12 -1.03172 -0.00029 0.00106 -0.00002 0.00104 -1.03068 D13 1.04045 -0.00030 0.00094 -0.00006 0.00088 1.04133 D14 -3.13675 -0.00029 0.00102 -0.00003 0.00099 -3.13576 D15 -0.01884 0.00031 0.00023 -0.00018 0.00005 -0.01879 D16 3.12747 0.00031 0.00004 -0.00003 0.00002 3.12748 D17 -3.12081 -0.00030 -0.00013 0.00003 -0.00010 -3.12091 D18 0.02549 -0.00030 -0.00031 0.00018 -0.00013 0.02536 D19 1.04022 -0.00029 0.00098 0.00028 0.00126 1.04148 D20 -3.13693 -0.00029 0.00106 0.00028 0.00134 -3.13559 D21 -1.03194 -0.00029 0.00110 0.00031 0.00140 -1.03054 D22 -2.13938 0.00029 0.00132 0.00009 0.00141 -2.13797 D23 -0.03334 0.00030 0.00140 0.00009 0.00149 -0.03185 D24 2.07164 0.00030 0.00144 0.00011 0.00155 2.07320 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002592 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-7.729593D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082623 -0.753871 0.228057 2 6 0 -0.014945 -0.043921 1.353602 3 6 0 1.254923 0.043761 2.134537 4 6 0 2.289847 0.753854 1.687146 5 1 0 2.249418 1.274225 0.737914 6 1 0 3.209696 0.831345 2.256564 7 1 0 -1.005810 -0.831198 -0.335964 8 1 0 0.782717 -1.274252 -0.164185 9 6 0 -1.215985 0.665723 1.928371 10 1 0 -1.465513 0.289433 2.924691 11 1 0 -1.016631 1.736338 2.035355 12 1 0 -2.091329 0.537925 1.290301 13 6 0 1.283900 -0.665744 3.465810 14 1 0 1.098595 -1.736394 3.336295 15 1 0 2.248242 -0.537759 3.959111 16 1 0 0.507282 -0.289467 4.137984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332464 0.000000 3 C 2.461689 1.493356 0.000000 4 C 3.167142 2.461659 1.332464 0.000000 5 H 3.132338 2.691453 2.110360 1.083264 0.000000 6 H 4.179368 3.461177 2.111000 1.084603 1.850561 7 H 1.084608 2.110983 3.461191 4.179320 4.022751 8 H 1.083265 2.110369 2.691517 3.132425 3.075668 9 C 2.488136 1.508791 2.556311 3.515226 3.714361 10 H 3.205106 2.164161 2.843496 3.981198 4.421823 11 H 3.215562 2.153482 2.834539 3.466890 3.544571 12 H 2.613809 2.157295 3.486306 4.404409 4.437269 13 C 3.515423 2.556382 1.508816 2.488139 3.483837 14 H 3.467242 2.834697 2.153511 3.215604 4.140024 15 H 4.404589 3.486340 2.157294 2.613775 3.695862 16 H 3.981355 2.843553 2.164210 3.205100 4.128031 6 7 8 9 10 6 H 0.000000 7 H 5.220704 0.000000 8 H 4.022909 1.850576 0.000000 9 C 4.440923 2.722528 3.483834 0.000000 10 H 4.753698 3.478363 4.128051 1.093852 0.000000 11 H 4.327793 3.495069 4.139962 1.094260 1.756686 12 H 5.396353 2.386962 3.695897 1.090730 1.767661 13 C 2.722543 4.441130 3.714611 3.222724 2.960481 14 H 3.495118 4.328208 3.544956 3.620731 3.293637 15 H 2.386945 5.396539 4.437540 4.192033 3.942873 16 H 3.478362 4.753854 4.422027 2.960477 2.387284 11 12 13 14 15 11 H 0.000000 12 H 1.773774 0.000000 13 C 3.620586 4.192115 0.000000 14 H 4.269250 4.419755 1.094259 0.000000 15 H 4.419474 5.206872 1.090725 1.773785 0.000000 16 H 3.293516 3.942924 1.093864 1.756688 1.767650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7393720 2.8060906 2.3492502 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5225620369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000009 0.000051 -0.000028 Rot= 1.000000 -0.000004 -0.000002 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) = -234.695906252 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516985 0.001590489 -0.001026436 2 6 -0.000435271 -0.003058313 0.001071286 3 6 -0.000760045 0.003060705 0.000874059 4 6 0.000682265 -0.001591363 -0.000926662 5 1 0.000000694 0.000001051 -0.000001135 6 1 -0.000000160 0.000003542 -0.000001697 7 1 0.000001160 -0.000002785 -0.000000586 8 1 0.000000021 -0.000001068 -0.000001604 9 6 -0.000001396 0.000001158 0.000007292 10 1 -0.000002680 -0.000000258 0.000000098 11 1 0.000001330 -0.000001292 0.000000753 12 1 0.000000158 -0.000001494 0.000001354 13 6 -0.000004916 -0.000000790 0.000003567 14 1 0.000000389 0.000000458 -0.000001563 15 1 -0.000000132 0.000001374 0.000000229 16 1 0.000001598 -0.000001414 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060705 RMS 0.000778717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639364 RMS 0.000331906 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 13 out of 61 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= -8.36D-08 DEPred=-7.73D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.42D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00211 0.00616 0.01478 0.01682 0.02880 Eigenvalues --- 0.03257 0.03593 0.03652 0.06111 0.07088 Eigenvalues --- 0.07115 0.07230 0.12704 0.15230 0.15483 Eigenvalues --- 0.15974 0.15999 0.15999 0.16000 0.16029 Eigenvalues --- 0.16290 0.16452 0.20637 0.24927 0.25140 Eigenvalues --- 0.25598 0.31443 0.32818 0.34087 0.34357 Eigenvalues --- 0.34438 0.34508 0.34831 0.34977 0.35030 Eigenvalues --- 0.35583 0.35603 0.35827 0.40765 0.57336 Eigenvalues --- 0.589401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.08199433D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.95930 0.04070 0.00000 Iteration 1 RMS(Cart)= 0.00010499 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51799 -0.00000 0.00000 -0.00001 -0.00001 2.51799 R2 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R3 2.04707 0.00000 -0.00000 0.00000 0.00000 2.04708 R4 2.82203 -0.00001 0.00000 -0.00003 -0.00003 2.82200 R5 2.85120 0.00000 0.00000 0.00002 0.00002 2.85122 R6 2.51799 -0.00000 0.00000 -0.00001 -0.00001 2.51798 R7 2.85125 0.00000 0.00000 0.00002 0.00002 2.85126 R8 2.04707 0.00000 -0.00000 0.00000 0.00000 2.04708 R9 2.04960 -0.00000 -0.00000 0.00000 0.00000 2.04960 R10 2.06708 0.00000 -0.00000 0.00000 0.00000 2.06708 R11 2.06785 -0.00000 -0.00000 0.00000 -0.00000 2.06785 R12 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06118 R13 2.06785 0.00000 -0.00000 0.00000 0.00000 2.06785 R14 2.06117 -0.00000 -0.00000 0.00000 -0.00000 2.06117 R15 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A1 2.11822 0.00000 -0.00000 0.00002 0.00002 2.11823 A2 2.11910 0.00000 -0.00001 0.00002 0.00001 2.11911 A3 2.04586 -0.00000 0.00001 -0.00003 -0.00003 2.04583 A4 2.11321 0.00000 -0.00001 0.00007 0.00006 2.11327 A5 2.13171 0.00004 -0.00001 0.00001 0.00000 2.13171 A6 2.03764 -0.00002 0.00001 -0.00008 -0.00006 2.03758 A7 2.11317 -0.00000 -0.00001 0.00006 0.00005 2.11322 A8 2.03770 -0.00002 0.00001 -0.00007 -0.00006 2.03764 A9 2.13168 0.00004 -0.00001 0.00001 0.00001 2.13169 A10 2.11909 0.00000 -0.00001 0.00001 0.00001 2.11909 A11 2.11825 0.00000 -0.00000 0.00002 0.00002 2.11827 A12 2.04584 -0.00000 0.00001 -0.00003 -0.00002 2.04581 A13 1.94633 0.00000 0.00000 0.00001 0.00001 1.94634 A14 1.93093 -0.00000 0.00000 -0.00001 -0.00001 1.93092 A15 1.94000 -0.00000 -0.00001 0.00001 0.00001 1.94001 A16 1.86406 -0.00000 0.00000 -0.00000 0.00000 1.86406 A17 1.88542 -0.00000 0.00000 -0.00002 -0.00002 1.88540 A18 1.89445 0.00000 -0.00000 0.00001 0.00001 1.89446 A19 1.93094 -0.00000 0.00000 -0.00002 -0.00001 1.93093 A20 1.93998 0.00000 -0.00001 0.00002 0.00001 1.93999 A21 1.94636 0.00000 0.00000 0.00001 0.00001 1.94637 A22 1.89448 0.00000 -0.00000 0.00000 0.00000 1.89448 A23 1.86405 -0.00000 0.00000 -0.00000 -0.00000 1.86405 A24 1.88539 -0.00000 -0.00000 -0.00001 -0.00001 1.88538 D1 3.12764 0.00030 -0.00000 -0.00004 -0.00004 3.12760 D2 0.02525 -0.00031 0.00001 0.00001 0.00001 0.02526 D3 -0.01865 0.00031 -0.00000 -0.00003 -0.00003 -0.01869 D4 -3.12104 -0.00031 0.00000 0.00001 0.00002 -3.12102 D5 1.25664 -0.00164 0.00000 0.00000 -0.00000 1.25664 D6 -1.92238 -0.00106 -0.00001 -0.00002 -0.00003 -1.92241 D7 -1.92213 -0.00106 -0.00001 -0.00004 -0.00005 -1.92218 D8 1.18204 -0.00048 -0.00001 -0.00006 -0.00007 1.18197 D9 2.07331 0.00029 -0.00005 -0.00013 -0.00018 2.07313 D10 -2.13787 0.00029 -0.00004 -0.00013 -0.00018 -2.13804 D11 -0.03177 0.00029 -0.00005 -0.00012 -0.00017 -0.03194 D12 -1.03068 -0.00029 -0.00004 -0.00009 -0.00013 -1.03081 D13 1.04133 -0.00029 -0.00004 -0.00009 -0.00013 1.04120 D14 -3.13576 -0.00029 -0.00004 -0.00008 -0.00012 -3.13588 D15 -0.01879 0.00031 -0.00000 -0.00003 -0.00003 -0.01882 D16 3.12748 0.00030 -0.00000 -0.00005 -0.00006 3.12743 D17 -3.12091 -0.00031 0.00000 -0.00001 -0.00000 -3.12092 D18 0.02536 -0.00031 0.00001 -0.00003 -0.00002 0.02533 D19 1.04148 -0.00029 -0.00005 0.00008 0.00003 1.04151 D20 -3.13559 -0.00029 -0.00005 0.00009 0.00003 -3.13556 D21 -1.03054 -0.00029 -0.00006 0.00009 0.00003 -1.03051 D22 -2.13797 0.00029 -0.00006 0.00006 0.00000 -2.13797 D23 -0.03185 0.00029 -0.00006 0.00007 0.00001 -0.03184 D24 2.07320 0.00029 -0.00006 0.00007 0.00001 2.07321 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-6.867308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4934 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5088 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3325 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5088 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.365 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4156 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2189 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0781 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.1379 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.7482 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0757 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.7518 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.1363 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4148 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3669 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2178 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5166 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.6342 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.1541 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8028 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0264 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5442 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.6348 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.1526 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.518 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5456 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8022 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.025 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.2005 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 1.4468 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -1.0687 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) -178.8225 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 72.0001 -DE/DX = -0.0016 ! ! D6 D(1,2,3,13) -110.1441 -DE/DX = -0.0011 ! ! D7 D(9,2,3,4) -110.1299 -DE/DX = -0.0011 ! ! D8 D(9,2,3,13) 67.726 -DE/DX = -0.0005 ! ! D9 D(1,2,9,10) 118.792 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -122.4907 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) -1.8201 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -59.0537 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 59.6637 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) -179.6658 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -1.0764 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 179.1917 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) -178.8152 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 1.4528 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 59.6722 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) -179.6561 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -59.0457 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -122.4965 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) -1.8248 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 118.7856 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01862625 RMS(Int)= 0.01032622 Iteration 2 RMS(Cart)= 0.00033523 RMS(Int)= 0.01032555 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.01032555 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032555 Iteration 1 RMS(Cart)= 0.01141548 RMS(Int)= 0.00632192 Iteration 2 RMS(Cart)= 0.00699314 RMS(Int)= 0.00703176 Iteration 3 RMS(Cart)= 0.00428122 RMS(Int)= 0.00803823 Iteration 4 RMS(Cart)= 0.00261987 RMS(Int)= 0.00879783 Iteration 5 RMS(Cart)= 0.00160280 RMS(Int)= 0.00930261 Iteration 6 RMS(Cart)= 0.00098041 RMS(Int)= 0.00962385 Iteration 7 RMS(Cart)= 0.00059964 RMS(Int)= 0.00982450 Iteration 8 RMS(Cart)= 0.00036673 RMS(Int)= 0.00994868 Iteration 9 RMS(Cart)= 0.00022428 RMS(Int)= 0.01002515 Iteration 10 RMS(Cart)= 0.00013716 RMS(Int)= 0.01007210 Iteration 11 RMS(Cart)= 0.00008388 RMS(Int)= 0.01010088 Iteration 12 RMS(Cart)= 0.00005129 RMS(Int)= 0.01011851 Iteration 13 RMS(Cart)= 0.00003137 RMS(Int)= 0.01012930 Iteration 14 RMS(Cart)= 0.00001918 RMS(Int)= 0.01013591 Iteration 15 RMS(Cart)= 0.00001173 RMS(Int)= 0.01013994 Iteration 16 RMS(Cart)= 0.00000717 RMS(Int)= 0.01014241 Iteration 17 RMS(Cart)= 0.00000439 RMS(Int)= 0.01014393 Iteration 18 RMS(Cart)= 0.00000268 RMS(Int)= 0.01014485 Iteration 19 RMS(Cart)= 0.00000164 RMS(Int)= 0.01014541 Iteration 20 RMS(Cart)= 0.00000100 RMS(Int)= 0.01014576 Iteration 21 RMS(Cart)= 0.00000061 RMS(Int)= 0.01014597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100680 -0.790165 0.247927 2 6 0 -0.009602 -0.038271 1.344329 3 6 0 1.260786 0.038117 2.125579 4 6 0 2.280264 0.790128 1.712205 5 1 0 2.234154 1.341308 0.780724 6 1 0 3.192822 0.872454 2.292588 7 1 0 -1.030358 -0.872315 -0.304650 8 1 0 0.751371 -1.341377 -0.131229 9 6 0 -1.201321 0.693343 1.910971 10 1 0 -1.445907 0.342595 2.917816 11 1 0 -0.993740 1.764785 1.990965 12 1 0 -2.082347 0.556631 1.282629 13 6 0 1.292822 -0.693347 3.444875 14 1 0 1.128049 -1.764847 3.295830 15 1 0 2.250990 -0.556320 3.947704 16 1 0 0.504484 -0.342720 4.117326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332567 0.000000 3 C 2.462766 1.493343 0.000000 4 C 3.210971 2.462735 1.332567 0.000000 5 H 3.206010 2.693572 2.110542 1.083320 0.000000 6 H 4.218068 3.461810 2.111107 1.084612 1.850567 7 H 1.084616 2.111091 3.461826 4.218014 4.090869 8 H 1.083321 2.110553 2.693638 3.206100 3.197985 9 C 2.485542 1.508820 2.556825 3.488597 3.674208 10 H 3.197043 2.164231 2.836642 3.941844 4.371206 11 H 3.219240 2.153527 2.842955 3.427356 3.473229 12 H 2.609880 2.157311 3.486540 4.389924 4.415859 13 C 3.488796 2.556898 1.508843 2.485535 3.481900 14 H 3.427753 2.843180 2.153552 3.219218 4.146978 15 H 4.390147 3.486577 2.157313 2.609834 3.692024 16 H 3.941913 2.836633 2.164275 3.197084 4.118327 6 7 8 9 10 6 H 0.000000 7 H 5.255960 0.000000 8 H 4.091041 1.850581 0.000000 9 C 4.414318 2.718362 3.481906 0.000000 10 H 4.710570 3.468858 4.118309 1.093885 0.000000 11 H 4.291216 3.496496 4.146970 1.094293 1.756739 12 H 5.380257 2.380761 3.692071 1.090738 1.767683 13 C 2.718363 4.414537 3.674456 3.239834 2.975165 14 H 3.496446 4.291712 3.473606 3.658757 3.348053 15 H 2.380725 5.380485 4.416205 4.198619 3.941544 16 H 3.468930 4.710635 4.371325 2.975097 2.390086 11 12 13 14 15 11 H 0.000000 12 H 1.773821 0.000000 13 C 3.658502 4.198752 0.000000 14 H 4.320066 4.443972 1.094293 0.000000 15 H 4.443494 5.207600 1.090734 1.773830 0.000000 16 H 3.347786 3.941578 1.093895 1.756740 1.767676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7452903 2.7579483 2.3830228 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4764515629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.06D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001461 0.000040 -0.002388 Rot= 1.000000 -0.000003 -0.000001 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) = -234.695361638 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098516 0.002105085 -0.001228762 2 6 -0.001794690 -0.006687524 0.001791234 3 6 -0.000788218 0.006691097 0.002414908 4 6 0.000601120 -0.002105321 -0.001539394 5 1 0.000154682 -0.000171598 -0.000174836 6 1 0.000026755 -0.000056521 -0.000096585 7 1 0.000073936 0.000055478 -0.000067401 8 1 0.000083289 0.000171204 -0.000216056 9 6 0.000484966 0.001249482 -0.000309054 10 1 0.000179425 -0.000038058 -0.000019335 11 1 -0.000131741 0.000040208 0.000110216 12 1 0.000035517 -0.000015362 -0.000039324 13 6 0.000056548 -0.001250339 -0.000572790 14 1 -0.000037179 -0.000040778 0.000166221 15 1 0.000020021 0.000014005 -0.000049635 16 1 -0.000062946 0.000038941 -0.000169406 ------------------------------------------------------------------- Cartesian Forces: Max 0.006691097 RMS 0.001586424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391266 RMS 0.000564872 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.00616 0.01475 0.01687 0.02880 Eigenvalues --- 0.03257 0.03593 0.03652 0.06110 0.07088 Eigenvalues --- 0.07115 0.07230 0.12705 0.15230 0.15481 Eigenvalues --- 0.15975 0.15999 0.15999 0.16000 0.16030 Eigenvalues --- 0.16290 0.16452 0.20583 0.24884 0.25096 Eigenvalues --- 0.25557 0.31443 0.32817 0.34084 0.34353 Eigenvalues --- 0.34438 0.34508 0.34831 0.34971 0.35026 Eigenvalues --- 0.35583 0.35603 0.35827 0.40702 0.57336 Eigenvalues --- 0.589381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12452256D-04 EMin= 2.10633945D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03834944 RMS(Int)= 0.00064857 Iteration 2 RMS(Cart)= 0.00079533 RMS(Int)= 0.00006878 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00006878 Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00001391 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00001599 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00001750 Iteration 5 RMS(Cart)= 0.00000321 RMS(Int)= 0.00001851 Iteration 6 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001915 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001956 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51819 -0.00016 0.00000 -0.00132 -0.00132 2.51687 R2 2.04963 -0.00003 0.00000 0.00004 0.00004 2.04966 R3 2.04718 0.00005 0.00000 0.00022 0.00022 2.04740 R4 2.82201 0.00012 0.00000 0.00238 0.00238 2.82439 R5 2.85126 0.00005 0.00000 -0.00028 -0.00028 2.85097 R6 2.51819 -0.00016 0.00000 -0.00133 -0.00133 2.51686 R7 2.85130 0.00005 0.00000 -0.00031 -0.00031 2.85099 R8 2.04718 0.00006 0.00000 0.00022 0.00022 2.04740 R9 2.04962 -0.00003 0.00000 0.00004 0.00004 2.04966 R10 2.06714 -0.00005 0.00000 0.00009 0.00009 2.06723 R11 2.06791 0.00002 0.00000 -0.00016 -0.00016 2.06776 R12 2.06120 -0.00000 0.00000 0.00013 0.00013 2.06133 R13 2.06791 0.00002 0.00000 -0.00015 -0.00015 2.06776 R14 2.06119 -0.00000 0.00000 0.00015 0.00015 2.06134 R15 2.06716 -0.00005 0.00000 0.00008 0.00008 2.06724 A1 2.11823 0.00002 0.00000 0.00050 0.00050 2.11873 A2 2.11918 0.00005 0.00000 0.00013 0.00013 2.11931 A3 2.04577 -0.00007 0.00000 -0.00065 -0.00065 2.04512 A4 2.11466 -0.00020 0.00000 0.00080 0.00060 2.11526 A5 2.12776 0.00094 0.00000 0.00675 0.00656 2.13432 A6 2.03828 -0.00065 0.00000 -0.00512 -0.00532 2.03295 A7 2.11461 -0.00020 0.00000 0.00074 0.00054 2.11516 A8 2.03834 -0.00066 0.00000 -0.00513 -0.00533 2.03302 A9 2.12772 0.00095 0.00000 0.00683 0.00663 2.13435 A10 2.11916 0.00005 0.00000 0.00011 0.00011 2.11927 A11 2.11827 0.00002 0.00000 0.00049 0.00049 2.11875 A12 2.04575 -0.00007 0.00000 -0.00061 -0.00061 2.04514 A13 1.94636 -0.00028 0.00000 -0.00013 -0.00013 1.94623 A14 1.93092 0.00030 0.00000 -0.00201 -0.00201 1.92891 A15 1.93998 -0.00006 0.00000 0.00156 0.00156 1.94154 A16 1.86406 -0.00005 0.00000 -0.00121 -0.00121 1.86285 A17 1.88540 0.00014 0.00000 0.00101 0.00101 1.88641 A18 1.89447 -0.00005 0.00000 0.00076 0.00076 1.89523 A19 1.93093 0.00030 0.00000 -0.00206 -0.00206 1.92887 A20 1.93996 -0.00006 0.00000 0.00161 0.00161 1.94157 A21 1.94638 -0.00029 0.00000 -0.00014 -0.00014 1.94624 A22 1.89449 -0.00005 0.00000 0.00073 0.00073 1.89523 A23 1.86405 -0.00005 0.00000 -0.00121 -0.00121 1.86284 A24 1.88538 0.00014 0.00000 0.00106 0.00106 1.88644 D1 3.10808 0.00076 0.00000 0.01312 0.01320 3.12128 D2 0.04477 -0.00058 0.00000 -0.02475 -0.02483 0.01994 D3 -0.03821 0.00042 0.00000 0.01055 0.01063 -0.02758 D4 -3.10152 -0.00091 0.00000 -0.02732 -0.02740 -3.12892 D5 1.36135 -0.00239 0.00000 0.00000 0.00000 1.36136 D6 -1.85490 -0.00105 0.00000 0.03656 0.03648 -1.81843 D7 -1.85467 -0.00106 0.00000 0.03650 0.03642 -1.81825 D8 1.21226 0.00028 0.00000 0.07306 0.07290 1.28515 D9 2.05443 0.00065 0.00000 0.04842 0.04844 2.10287 D10 -2.15673 0.00060 0.00000 0.04550 0.04552 -2.11121 D11 -0.05063 0.00070 0.00000 0.04614 0.04617 -0.00446 D12 -1.01213 -0.00065 0.00000 0.01190 0.01187 -1.00025 D13 1.05989 -0.00069 0.00000 0.00898 0.00895 1.06885 D14 -3.11719 -0.00059 0.00000 0.00962 0.00960 -3.10759 D15 -0.03835 0.00042 0.00000 0.01050 0.01059 -0.02776 D16 3.10790 0.00076 0.00000 0.01295 0.01304 3.12094 D17 -3.10141 -0.00091 0.00000 -0.02742 -0.02750 -3.12891 D18 0.04484 -0.00058 0.00000 -0.02497 -0.02505 0.01979 D19 1.06020 -0.00069 0.00000 0.00992 0.00989 1.07010 D20 -3.11686 -0.00059 0.00000 0.01052 0.01050 -3.10636 D21 -1.01182 -0.00065 0.00000 0.01288 0.01285 -0.99897 D22 -2.15666 0.00060 0.00000 0.04649 0.04652 -2.11014 D23 -0.05054 0.00070 0.00000 0.04709 0.04712 -0.00342 D24 2.05450 0.00065 0.00000 0.04945 0.04947 2.10397 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.137653 0.001800 NO RMS Displacement 0.038400 0.001200 NO Predicted change in Energy=-1.094868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101959 -0.806294 0.266350 2 6 0 -0.017815 -0.047220 1.357499 3 6 0 1.252789 0.047068 2.138852 4 6 0 2.264439 0.806168 1.721493 5 1 0 2.209597 1.358943 0.791295 6 1 0 3.180761 0.891925 2.295455 7 1 0 -1.027604 -0.891722 -0.292504 8 1 0 0.752783 -1.359260 -0.104443 9 6 0 -1.199429 0.718073 1.899903 10 1 0 -1.438049 0.414886 2.923538 11 1 0 -0.980493 1.789686 1.931660 12 1 0 -2.086960 0.562565 1.285110 13 6 0 1.301896 -0.718000 3.438228 14 1 0 1.175955 -1.789759 3.257198 15 1 0 2.250550 -0.561496 3.953429 16 1 0 0.495326 -0.415563 4.112525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331871 0.000000 3 C 2.463703 1.494602 0.000000 4 C 3.212058 2.463625 1.331863 0.000000 5 H 3.210469 2.694298 2.110073 1.083437 0.000000 6 H 4.216333 3.463039 2.110778 1.084634 1.850341 7 H 1.084635 2.110774 3.463092 4.216226 4.088959 8 H 1.083440 2.110105 2.694463 3.210642 3.211429 9 C 2.489304 1.508671 2.553569 3.469579 3.641591 10 H 3.215131 2.164044 2.826947 3.912344 4.329322 11 H 3.206898 2.151890 2.840281 3.397215 3.415062 12 H 2.617609 2.158342 3.485475 4.380006 4.397553 13 C 3.469786 2.553628 1.508681 2.489329 3.484805 14 H 3.397858 2.840843 2.151868 3.206560 4.130789 15 H 4.380500 3.485514 2.158372 2.617678 3.699845 16 H 3.911839 2.826510 2.164062 3.215497 4.137411 6 7 8 9 10 6 H 0.000000 7 H 5.252548 0.000000 8 H 4.089305 1.850335 0.000000 9 C 4.401449 2.725364 3.484802 0.000000 10 H 4.685665 3.495513 4.137150 1.093933 0.000000 11 H 4.272512 3.484117 4.131080 1.094210 1.755920 12 H 5.373840 2.392917 3.699785 1.090809 1.768429 13 C 2.725422 4.401716 3.641875 3.268849 3.009258 14 H 3.483623 4.273468 3.415411 3.711323 3.435812 15 H 2.393033 5.374317 4.398415 4.213861 3.952184 16 H 3.496116 4.685117 4.328934 3.008824 2.416872 11 12 13 14 15 11 H 0.000000 12 H 1.774294 0.000000 13 C 3.710463 4.214274 0.000000 14 H 4.384033 4.479864 1.094213 0.000000 15 H 4.478309 5.215116 1.090812 1.774295 0.000000 16 H 3.434725 3.952115 1.093938 1.755920 1.768451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7351608 2.7339594 2.4065067 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4574598176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.03D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004637 -0.000697 0.007499 Rot= 1.000000 0.000071 -0.000007 -0.000095 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695469563 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595695 0.001435590 -0.001142079 2 6 -0.000607050 -0.002803434 0.001208028 3 6 -0.000813002 0.002799378 0.001087072 4 6 0.000755755 -0.001428220 -0.001042064 5 1 0.000005482 0.000020133 0.000029472 6 1 -0.000007571 -0.000025800 -0.000008368 7 1 0.000006694 0.000021389 0.000007003 8 1 -0.000030469 -0.000019093 0.000010609 9 6 0.000027011 -0.000004757 -0.000070934 10 1 0.000068031 -0.000035431 0.000042317 11 1 -0.000021775 0.000006785 -0.000006836 12 1 -0.000012750 0.000013197 -0.000030064 13 6 0.000054415 0.000006210 -0.000055242 14 1 0.000013649 -0.000008274 0.000017255 15 1 0.000030285 -0.000014143 -0.000005222 16 1 -0.000064399 0.000036471 -0.000040946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803434 RMS 0.000747461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580317 RMS 0.000321937 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 14 out of 61 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= -1.08D-04 DEPred=-1.09D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 9.6547D-01 4.7939D-01 Trust test= 9.86D-01 RLast= 1.60D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00616 0.01493 0.01684 0.02881 Eigenvalues --- 0.03259 0.03593 0.03660 0.06105 0.07087 Eigenvalues --- 0.07117 0.07243 0.12694 0.15221 0.15490 Eigenvalues --- 0.15962 0.15999 0.15999 0.16000 0.16017 Eigenvalues --- 0.16266 0.16448 0.20597 0.24928 0.25140 Eigenvalues --- 0.25625 0.31443 0.32815 0.34094 0.34364 Eigenvalues --- 0.34438 0.34508 0.34831 0.34983 0.35027 Eigenvalues --- 0.35581 0.35603 0.35827 0.40807 0.57337 Eigenvalues --- 0.589611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.20685982D-07 EMin= 2.12490947D-03 Quartic linear search produced a step of 0.00948. Iteration 1 RMS(Cart)= 0.00123837 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51687 0.00007 -0.00001 0.00009 0.00008 2.51695 R2 2.04966 -0.00001 0.00000 -0.00003 -0.00003 2.04963 R3 2.04740 -0.00002 0.00000 -0.00004 -0.00004 2.04737 R4 2.82439 0.00006 0.00002 0.00012 0.00014 2.82453 R5 2.85097 -0.00008 -0.00000 -0.00023 -0.00023 2.85074 R6 2.51686 0.00007 -0.00001 0.00011 0.00009 2.51695 R7 2.85099 -0.00008 -0.00000 -0.00022 -0.00023 2.85077 R8 2.04740 -0.00002 0.00000 -0.00004 -0.00003 2.04736 R9 2.04966 -0.00001 0.00000 -0.00004 -0.00004 2.04963 R10 2.06723 0.00003 0.00000 0.00009 0.00009 2.06733 R11 2.06776 0.00000 -0.00000 0.00001 0.00001 2.06776 R12 2.06133 0.00003 0.00000 0.00006 0.00006 2.06139 R13 2.06776 0.00000 -0.00000 0.00001 0.00001 2.06777 R14 2.06134 0.00002 0.00000 0.00005 0.00005 2.06138 R15 2.06724 0.00003 0.00000 0.00009 0.00009 2.06733 A1 2.11873 -0.00003 0.00000 -0.00017 -0.00016 2.11857 A2 2.11931 0.00003 0.00000 0.00020 0.00020 2.11952 A3 2.04512 -0.00000 -0.00001 -0.00003 -0.00004 2.04508 A4 2.11526 -0.00002 0.00001 -0.00003 -0.00002 2.11523 A5 2.13432 0.00004 0.00006 -0.00001 0.00005 2.13437 A6 2.03295 -0.00000 -0.00005 0.00004 -0.00001 2.03294 A7 2.11516 -0.00001 0.00001 0.00000 0.00001 2.11516 A8 2.03302 -0.00001 -0.00005 0.00003 -0.00003 2.03299 A9 2.13435 0.00004 0.00006 -0.00003 0.00004 2.13439 A10 2.11927 0.00003 0.00000 0.00022 0.00022 2.11949 A11 2.11875 -0.00003 0.00000 -0.00017 -0.00017 2.11858 A12 2.04514 -0.00000 -0.00001 -0.00004 -0.00005 2.04509 A13 1.94623 -0.00011 -0.00000 -0.00064 -0.00064 1.94559 A14 1.92891 0.00004 -0.00002 0.00018 0.00016 1.92908 A15 1.94154 0.00001 0.00001 0.00014 0.00015 1.94169 A16 1.86285 0.00002 -0.00001 0.00001 0.00000 1.86285 A17 1.88641 0.00006 0.00001 0.00041 0.00042 1.88683 A18 1.89523 -0.00002 0.00001 -0.00010 -0.00009 1.89514 A19 1.92887 0.00004 -0.00002 0.00020 0.00018 1.92905 A20 1.94157 0.00001 0.00002 0.00013 0.00014 1.94171 A21 1.94624 -0.00011 -0.00000 -0.00063 -0.00063 1.94561 A22 1.89523 -0.00002 0.00001 -0.00009 -0.00009 1.89514 A23 1.86284 0.00002 -0.00001 0.00000 -0.00001 1.86283 A24 1.88644 0.00006 0.00001 0.00040 0.00041 1.88685 D1 3.12128 0.00031 0.00013 0.00029 0.00042 3.12170 D2 0.01994 -0.00028 -0.00024 0.00023 -0.00001 0.01993 D3 -0.02758 0.00032 0.00010 0.00080 0.00090 -0.02667 D4 -3.12892 -0.00027 -0.00026 0.00073 0.00047 -3.12845 D5 1.36136 -0.00158 0.00000 0.00000 -0.00000 1.36136 D6 -1.81843 -0.00102 0.00035 0.00017 0.00052 -1.81791 D7 -1.81825 -0.00102 0.00035 0.00006 0.00041 -1.81784 D8 1.28515 -0.00045 0.00069 0.00023 0.00092 1.28608 D9 2.10287 0.00030 0.00046 0.00192 0.00238 2.10526 D10 -2.11121 0.00028 0.00043 0.00165 0.00208 -2.10913 D11 -0.00446 0.00029 0.00044 0.00174 0.00218 -0.00229 D12 -1.00025 -0.00027 0.00011 0.00186 0.00197 -0.99828 D13 1.06885 -0.00029 0.00008 0.00159 0.00167 1.07052 D14 -3.10759 -0.00028 0.00009 0.00168 0.00177 -3.10582 D15 -0.02776 0.00032 0.00010 0.00085 0.00095 -0.02681 D16 3.12094 0.00032 0.00012 0.00055 0.00068 3.12162 D17 -3.12891 -0.00027 -0.00026 0.00067 0.00041 -3.12850 D18 0.01979 -0.00028 -0.00024 0.00037 0.00013 0.01992 D19 1.07010 -0.00029 0.00009 0.00121 0.00131 1.07140 D20 -3.10636 -0.00028 0.00010 0.00132 0.00142 -3.10495 D21 -0.99897 -0.00027 0.00012 0.00148 0.00161 -0.99736 D22 -2.11014 0.00028 0.00044 0.00139 0.00183 -2.10832 D23 -0.00342 0.00029 0.00045 0.00149 0.00194 -0.00148 D24 2.10397 0.00030 0.00047 0.00166 0.00213 2.10610 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003974 0.001800 NO RMS Displacement 0.001238 0.001200 NO Predicted change in Energy=-2.885826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102051 -0.806326 0.266501 2 6 0 -0.017964 -0.047195 1.357666 3 6 0 1.252689 0.047135 2.139075 4 6 0 2.264376 0.806268 1.721708 5 1 0 2.209426 1.359790 0.791982 6 1 0 3.180840 0.891442 2.295494 7 1 0 -1.027635 -0.891383 -0.292477 8 1 0 0.752362 -1.359999 -0.103933 9 6 0 -1.199347 0.718471 1.899706 10 1 0 -1.436305 0.416649 2.924181 11 1 0 -0.980977 1.790258 1.929557 12 1 0 -2.087453 0.561599 1.286035 13 6 0 1.301997 -0.718412 3.438022 14 1 0 1.177692 -1.790300 3.256598 15 1 0 2.250019 -0.560828 3.954111 16 1 0 0.494116 -0.417172 4.111362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331912 0.000000 3 C 2.463787 1.494677 0.000000 4 C 3.212175 2.463738 1.331912 0.000000 5 H 3.211093 2.694601 2.110229 1.083419 0.000000 6 H 4.216231 3.463078 2.110708 1.084615 1.850282 7 H 1.084619 2.110701 3.463111 4.216195 4.089302 8 H 1.083419 2.110244 2.694706 3.211210 3.212935 9 C 2.489261 1.508548 2.553521 3.469405 3.641163 10 H 3.215457 2.163518 2.825530 3.910599 4.327486 11 H 3.206324 2.151903 2.841063 3.397610 3.414388 12 H 2.617726 2.158366 3.485527 4.380422 4.398223 13 C 3.469528 2.553569 1.508562 2.489288 3.484807 14 H 3.398032 2.841470 2.151895 3.206078 4.130602 15 H 4.380749 3.485555 2.158389 2.617781 3.699929 16 H 3.910219 2.825235 2.163546 3.215753 4.137410 6 7 8 9 10 6 H 0.000000 7 H 5.252363 0.000000 8 H 4.089467 1.850281 0.000000 9 C 4.401432 2.725212 3.484792 0.000000 10 H 4.683877 3.496405 4.137175 1.093982 0.000000 11 H 4.273465 3.482931 4.130819 1.094214 1.755962 12 H 5.374264 2.392921 3.699879 1.090841 1.768765 13 C 2.725262 4.401559 3.641316 3.269215 3.008436 14 H 3.482537 4.274044 3.414562 3.712870 3.437165 15 H 2.393016 5.374550 4.398792 4.213705 3.950342 16 H 3.496903 4.683418 4.327162 3.008143 2.414784 11 12 13 14 15 11 H 0.000000 12 H 1.774264 0.000000 13 C 3.712258 4.214006 0.000000 14 H 4.386489 4.480594 1.094217 0.000000 15 H 4.479482 5.214608 1.090838 1.774264 0.000000 16 H 3.436411 3.950312 1.093985 1.755955 1.768774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7354029 2.7335573 2.4068235 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4586582604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.03D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000024 0.000175 0.000066 Rot= 1.000000 -0.000016 0.000003 0.000016 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) = -234.695469899 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570183 0.001439333 -0.001075915 2 6 -0.000519720 -0.002784953 0.001117324 3 6 -0.000761416 0.002784757 0.000962824 4 6 0.000704681 -0.001443789 -0.000994254 5 1 -0.000000415 -0.000000682 0.000006975 6 1 0.000000309 -0.000006097 0.000005304 7 1 -0.000005875 0.000007152 0.000002615 8 1 -0.000006540 0.000001977 0.000002599 9 6 0.000003385 -0.000009005 -0.000017835 10 1 0.000012549 -0.000002366 0.000004642 11 1 -0.000007611 0.000004967 -0.000000752 12 1 -0.000001030 0.000003733 0.000000277 13 6 0.000015054 0.000008990 -0.000011545 14 1 0.000003280 -0.000005113 0.000006258 15 1 0.000000820 -0.000003687 -0.000000260 16 1 -0.000007655 0.000004782 -0.000008256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784953 RMS 0.000731178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570120 RMS 0.000318136 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 14 out of 61 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= -3.36D-07 DEPred=-2.89D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.94D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00202 0.00612 0.01507 0.01684 0.02882 Eigenvalues --- 0.03218 0.03585 0.03662 0.06104 0.07072 Eigenvalues --- 0.07101 0.07244 0.12671 0.14376 0.15253 Eigenvalues --- 0.15748 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16305 0.16467 0.20338 0.24716 0.25096 Eigenvalues --- 0.25227 0.31442 0.32946 0.34174 0.34375 Eigenvalues --- 0.34438 0.34508 0.34831 0.34975 0.35154 Eigenvalues --- 0.35602 0.35693 0.35827 0.40764 0.57339 Eigenvalues --- 0.583761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.35991609D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45154 -0.45154 Iteration 1 RMS(Cart)= 0.00054928 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51695 0.00002 0.00003 -0.00001 0.00003 2.51698 R2 2.04963 0.00000 -0.00001 0.00002 0.00001 2.04964 R3 2.04737 -0.00001 -0.00002 -0.00001 -0.00003 2.04734 R4 2.82453 0.00003 0.00006 0.00006 0.00013 2.82466 R5 2.85074 -0.00001 -0.00011 0.00005 -0.00006 2.85068 R6 2.51695 0.00002 0.00004 -0.00002 0.00003 2.51697 R7 2.85077 -0.00001 -0.00010 0.00004 -0.00006 2.85071 R8 2.04736 -0.00001 -0.00002 -0.00001 -0.00003 2.04734 R9 2.04963 0.00000 -0.00002 0.00002 0.00001 2.04963 R10 2.06733 0.00000 0.00004 -0.00004 0.00000 2.06733 R11 2.06776 0.00000 0.00000 0.00001 0.00002 2.06778 R12 2.06139 0.00000 0.00003 -0.00003 -0.00000 2.06139 R13 2.06777 0.00000 0.00000 0.00001 0.00002 2.06779 R14 2.06138 -0.00000 0.00002 -0.00003 -0.00000 2.06138 R15 2.06733 0.00000 0.00004 -0.00004 0.00000 2.06733 A1 2.11857 -0.00001 -0.00007 -0.00002 -0.00010 2.11847 A2 2.11952 0.00001 0.00009 -0.00003 0.00006 2.11958 A3 2.04508 0.00001 -0.00002 0.00006 0.00004 2.04512 A4 2.11523 -0.00003 -0.00001 -0.00007 -0.00008 2.11515 A5 2.13437 0.00005 0.00002 0.00000 0.00002 2.13439 A6 2.03294 0.00001 -0.00000 0.00007 0.00007 2.03301 A7 2.11516 -0.00003 0.00000 -0.00006 -0.00006 2.11511 A8 2.03299 0.00001 -0.00001 0.00006 0.00005 2.03304 A9 2.13439 0.00004 0.00002 -0.00000 0.00001 2.13440 A10 2.11949 0.00001 0.00010 -0.00004 0.00006 2.11955 A11 2.11858 -0.00001 -0.00008 -0.00002 -0.00010 2.11849 A12 2.04509 0.00000 -0.00002 0.00006 0.00003 2.04513 A13 1.94559 -0.00002 -0.00029 0.00017 -0.00012 1.94547 A14 1.92908 0.00001 0.00007 -0.00003 0.00005 1.92913 A15 1.94169 0.00001 0.00007 -0.00001 0.00006 1.94175 A16 1.86285 0.00000 0.00000 -0.00003 -0.00003 1.86282 A17 1.88683 0.00001 0.00019 -0.00009 0.00010 1.88693 A18 1.89514 -0.00001 -0.00004 -0.00002 -0.00006 1.89508 A19 1.92905 0.00001 0.00008 -0.00002 0.00006 1.92910 A20 1.94171 0.00001 0.00007 -0.00001 0.00005 1.94177 A21 1.94561 -0.00002 -0.00028 0.00016 -0.00012 1.94548 A22 1.89514 -0.00001 -0.00004 -0.00001 -0.00005 1.89509 A23 1.86283 0.00000 -0.00000 -0.00002 -0.00003 1.86280 A24 1.88685 0.00001 0.00019 -0.00010 0.00009 1.88693 D1 3.12170 0.00030 0.00019 -0.00007 0.00012 3.12182 D2 0.01993 -0.00029 -0.00000 -0.00001 -0.00002 0.01991 D3 -0.02667 0.00029 0.00041 -0.00031 0.00010 -0.02657 D4 -3.12845 -0.00029 0.00021 -0.00025 -0.00003 -3.12848 D5 1.36136 -0.00157 -0.00000 0.00000 -0.00000 1.36136 D6 -1.81791 -0.00101 0.00023 -0.00010 0.00013 -1.81778 D7 -1.81784 -0.00101 0.00018 -0.00006 0.00013 -1.81771 D8 1.28608 -0.00046 0.00042 -0.00016 0.00026 1.28634 D9 2.10526 0.00028 0.00108 0.00007 0.00115 2.10640 D10 -2.10913 0.00028 0.00094 0.00013 0.00107 -2.10806 D11 -0.00229 0.00028 0.00098 0.00008 0.00107 -0.00122 D12 -0.99828 -0.00028 0.00089 0.00013 0.00102 -0.99726 D13 1.07052 -0.00028 0.00075 0.00019 0.00094 1.07146 D14 -3.10582 -0.00028 0.00080 0.00014 0.00094 -3.10489 D15 -0.02681 0.00030 0.00043 -0.00026 0.00017 -0.02664 D16 3.12162 0.00030 0.00031 -0.00021 0.00009 3.12171 D17 -3.12850 -0.00029 0.00019 -0.00016 0.00002 -3.12848 D18 0.01992 -0.00029 0.00006 -0.00011 -0.00005 0.01987 D19 1.07140 -0.00028 0.00059 0.00009 0.00068 1.07209 D20 -3.10495 -0.00028 0.00064 0.00006 0.00070 -3.10425 D21 -0.99736 -0.00028 0.00073 0.00003 0.00076 -0.99661 D22 -2.10832 0.00028 0.00083 -0.00001 0.00082 -2.10750 D23 -0.00148 0.00028 0.00087 -0.00004 0.00083 -0.00065 D24 2.10610 0.00028 0.00096 -0.00007 0.00089 2.10699 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001969 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.989278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102067 -0.806279 0.266542 2 6 0 -0.018050 -0.047151 1.357733 3 6 0 1.252665 0.047094 2.139179 4 6 0 2.264357 0.806222 1.721770 5 1 0 2.209376 1.359895 0.792151 6 1 0 3.180846 0.891241 2.295546 7 1 0 -1.027637 -0.891178 -0.292492 8 1 0 0.752299 -1.360038 -0.103835 9 6 0 -1.199380 0.718642 1.899622 10 1 0 -1.435684 0.417581 2.924474 11 1 0 -0.981323 1.790527 1.928515 12 1 0 -2.087734 0.561071 1.286490 13 6 0 1.302075 -0.718602 3.437997 14 1 0 1.178510 -1.790563 3.256435 15 1 0 2.249820 -0.560520 3.954440 16 1 0 0.493714 -0.417943 4.111022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331927 0.000000 3 C 2.463801 1.494743 0.000000 4 C 3.212135 2.463768 1.331926 0.000000 5 H 3.211128 2.694641 2.110266 1.083406 0.000000 6 H 4.216154 3.463093 2.110667 1.084619 1.850294 7 H 1.084623 2.110661 3.463113 4.216117 4.089258 8 H 1.083406 2.110281 2.694716 3.211205 3.213082 9 C 2.489263 1.508517 2.553603 3.469406 3.641060 10 H 3.215738 2.163409 2.825097 3.909968 4.326803 11 H 3.206033 2.151917 2.841591 3.397947 3.414283 12 H 2.617788 2.158379 3.485616 4.380670 4.398596 13 C 3.469500 2.553640 1.508530 2.489280 3.484802 14 H 3.398257 2.841885 2.151917 3.205862 4.130468 15 H 4.380909 3.485638 2.158399 2.617825 3.699959 16 H 3.909704 2.824888 2.163430 3.215942 4.137524 6 7 8 9 10 6 H 0.000000 7 H 5.252265 0.000000 8 H 4.089392 1.850295 0.000000 9 C 4.401469 2.725139 3.484795 0.000000 10 H 4.683189 3.496888 4.137372 1.093983 0.000000 11 H 4.274000 3.482321 4.130611 1.094222 1.755950 12 H 5.374490 2.392910 3.699926 1.090840 1.768828 13 C 2.725174 4.401578 3.641190 3.269487 3.008312 14 H 3.482059 4.274443 3.414443 3.713679 3.438038 15 H 2.392979 5.374708 4.399022 4.213729 3.949741 16 H 3.497227 4.682883 4.326595 3.008102 2.414244 11 12 13 14 15 11 H 0.000000 12 H 1.774233 0.000000 13 C 3.713243 4.213948 0.000000 14 H 4.387762 4.480984 1.094227 0.000000 15 H 4.480187 5.214432 1.090836 1.774238 0.000000 16 H 3.437500 3.949725 1.093986 1.755947 1.768828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7354639 2.7333551 2.4068333 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4570885017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.03D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000013 0.000081 0.000032 Rot= 1.000000 -0.000009 0.000001 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) = -234.695469931 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547922 0.001454866 -0.001057884 2 6 -0.000474520 -0.002795685 0.001104519 3 6 -0.000770425 0.002793911 0.000919403 4 6 0.000696269 -0.001454047 -0.000966102 5 1 -0.000001329 -0.000000821 -0.000001107 6 1 0.000001235 -0.000000478 0.000000388 7 1 -0.000002525 -0.000000270 0.000000470 8 1 0.000000302 0.000000729 0.000000839 9 6 0.000004654 -0.000002999 -0.000002940 10 1 -0.000000612 0.000001086 0.000000783 11 1 -0.000000813 0.000000979 0.000000564 12 1 -0.000001010 -0.000000667 0.000002159 13 6 0.000000659 0.000002017 -0.000004887 14 1 -0.000000074 0.000000118 0.000001088 15 1 -0.000000373 0.000000712 0.000000802 16 1 0.000000642 0.000000549 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795685 RMS 0.000729929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567308 RMS 0.000317462 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 14 out of 61 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= -3.15D-08 DEPred=-2.99D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.23D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00199 0.00603 0.01477 0.01685 0.02878 Eigenvalues --- 0.03243 0.03587 0.03676 0.06108 0.07079 Eigenvalues --- 0.07098 0.07244 0.12765 0.14366 0.15259 Eigenvalues --- 0.15735 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16390 0.16551 0.20038 0.23778 0.25025 Eigenvalues --- 0.25163 0.31445 0.32943 0.34173 0.34422 Eigenvalues --- 0.34439 0.34510 0.34832 0.34942 0.35176 Eigenvalues --- 0.35603 0.35701 0.35827 0.41475 0.57340 Eigenvalues --- 0.584621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.31358035D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07122 -0.07122 0.00000 Iteration 1 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51698 0.00000 0.00000 0.00000 0.00001 2.51698 R2 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R3 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R4 2.82466 -0.00000 0.00001 -0.00001 0.00000 2.82466 R5 2.85068 -0.00000 -0.00000 -0.00001 -0.00002 2.85067 R6 2.51697 0.00000 0.00000 0.00000 0.00001 2.51698 R7 2.85071 -0.00000 -0.00000 -0.00001 -0.00001 2.85070 R8 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R9 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R10 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R11 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R12 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R13 2.06779 0.00000 0.00000 0.00000 0.00000 2.06779 R14 2.06138 -0.00000 -0.00000 -0.00000 -0.00000 2.06138 R15 2.06733 0.00000 0.00000 0.00000 0.00000 2.06734 A1 2.11847 -0.00000 -0.00001 -0.00000 -0.00001 2.11846 A2 2.11958 -0.00000 0.00000 -0.00001 -0.00001 2.11957 A3 2.04512 0.00000 0.00000 0.00001 0.00001 2.04514 A4 2.11515 -0.00002 -0.00001 -0.00003 -0.00003 2.11512 A5 2.13439 0.00005 0.00000 0.00001 0.00001 2.13440 A6 2.03301 -0.00000 0.00000 0.00001 0.00002 2.03303 A7 2.11511 -0.00002 -0.00000 -0.00003 -0.00003 2.11507 A8 2.03304 -0.00000 0.00000 0.00001 0.00002 2.03306 A9 2.13440 0.00005 0.00000 0.00001 0.00001 2.13441 A10 2.11955 -0.00000 0.00000 -0.00001 -0.00000 2.11955 A11 2.11849 -0.00000 -0.00001 -0.00000 -0.00001 2.11848 A12 2.04513 0.00000 0.00000 0.00001 0.00001 2.04514 A13 1.94547 0.00000 -0.00001 0.00001 0.00000 1.94547 A14 1.92913 0.00000 0.00000 0.00000 0.00001 1.92913 A15 1.94175 0.00000 0.00000 0.00000 0.00001 1.94176 A16 1.86282 -0.00000 -0.00000 -0.00001 -0.00001 1.86281 A17 1.88693 -0.00000 0.00001 -0.00001 -0.00001 1.88692 A18 1.89508 -0.00000 -0.00000 0.00000 -0.00000 1.89508 A19 1.92910 0.00000 0.00000 0.00001 0.00001 1.92911 A20 1.94177 0.00000 0.00000 0.00000 0.00001 1.94177 A21 1.94548 0.00000 -0.00001 0.00001 0.00000 1.94548 A22 1.89509 -0.00000 -0.00000 0.00000 -0.00000 1.89509 A23 1.86280 -0.00000 -0.00000 -0.00000 -0.00001 1.86280 A24 1.88693 -0.00000 0.00001 -0.00002 -0.00001 1.88692 D1 3.12182 0.00029 0.00001 -0.00001 -0.00000 3.12181 D2 0.01991 -0.00029 -0.00000 0.00000 0.00000 0.01991 D3 -0.02657 0.00029 0.00001 -0.00001 -0.00001 -0.02658 D4 -3.12848 -0.00029 -0.00000 -0.00000 -0.00000 -3.12848 D5 1.36136 -0.00157 -0.00000 0.00000 -0.00000 1.36136 D6 -1.81778 -0.00101 0.00001 -0.00003 -0.00002 -1.81780 D7 -1.81771 -0.00101 0.00001 -0.00001 -0.00000 -1.81772 D8 1.28634 -0.00046 0.00002 -0.00005 -0.00003 1.28631 D9 2.10640 0.00028 0.00008 0.00003 0.00012 2.10652 D10 -2.10806 0.00028 0.00008 0.00004 0.00011 -2.10795 D11 -0.00122 0.00028 0.00008 0.00004 0.00012 -0.00110 D12 -0.99726 -0.00028 0.00007 0.00005 0.00012 -0.99714 D13 1.07146 -0.00028 0.00007 0.00005 0.00012 1.07157 D14 -3.10489 -0.00028 0.00007 0.00005 0.00012 -3.10476 D15 -0.02664 0.00029 0.00001 -0.00002 -0.00001 -0.02665 D16 3.12171 0.00029 0.00001 0.00001 0.00001 3.12172 D17 -3.12848 -0.00029 0.00000 0.00001 0.00001 -3.12846 D18 0.01987 -0.00029 -0.00000 0.00004 0.00004 0.01990 D19 1.07209 -0.00028 0.00005 -0.00003 0.00001 1.07210 D20 -3.10425 -0.00028 0.00005 -0.00003 0.00002 -3.10423 D21 -0.99661 -0.00028 0.00005 -0.00004 0.00001 -0.99659 D22 -2.10750 0.00028 0.00006 -0.00007 -0.00001 -2.10751 D23 -0.00065 0.00028 0.00006 -0.00006 -0.00000 -0.00065 D24 2.10699 0.00028 0.00006 -0.00007 -0.00001 2.10698 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-4.677447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3319 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4947 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3319 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.094 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3793 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4427 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1769 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1892 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.2915 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4829 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1866 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.4847 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.2921 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4414 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3804 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1771 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4674 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.5308 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.2542 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7316 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1132 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5801 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.5295 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.2551 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4679 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5806 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.7308 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.1133 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.8669 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 1.1406 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -1.5225 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) -179.2487 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 78.0 -DE/DX = -0.0016 ! ! D6 D(1,2,3,13) -104.151 -DE/DX = -0.001 ! ! D7 D(9,2,3,4) -104.1473 -DE/DX = -0.001 ! ! D8 D(9,2,3,13) 73.7016 -DE/DX = -0.0005 ! ! D9 D(1,2,9,10) 120.6881 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -120.783 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) -0.0699 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -57.1388 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 61.3901 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) -177.8968 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -1.5263 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 178.8608 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) -179.2486 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 1.1384 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 61.4262 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) -177.8605 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -57.1013 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -120.7507 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) -0.0373 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 120.7218 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01864477 RMS(Int)= 0.01032959 Iteration 2 RMS(Cart)= 0.00033369 RMS(Int)= 0.01032891 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.01032891 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032891 Iteration 1 RMS(Cart)= 0.01143358 RMS(Int)= 0.00632804 Iteration 2 RMS(Cart)= 0.00700847 RMS(Int)= 0.00703831 Iteration 3 RMS(Cart)= 0.00429324 RMS(Int)= 0.00804619 Iteration 4 RMS(Cart)= 0.00262886 RMS(Int)= 0.00880743 Iteration 5 RMS(Cart)= 0.00160930 RMS(Int)= 0.00931365 Iteration 6 RMS(Cart)= 0.00098500 RMS(Int)= 0.00963603 Iteration 7 RMS(Cart)= 0.00060283 RMS(Int)= 0.00983752 Iteration 8 RMS(Cart)= 0.00036891 RMS(Int)= 0.00996231 Iteration 9 RMS(Cart)= 0.00022575 RMS(Int)= 0.01003919 Iteration 10 RMS(Cart)= 0.00013815 RMS(Int)= 0.01008644 Iteration 11 RMS(Cart)= 0.00008454 RMS(Int)= 0.01011542 Iteration 12 RMS(Cart)= 0.00005173 RMS(Int)= 0.01013318 Iteration 13 RMS(Cart)= 0.00003165 RMS(Int)= 0.01014406 Iteration 14 RMS(Cart)= 0.00001937 RMS(Int)= 0.01015072 Iteration 15 RMS(Cart)= 0.00001185 RMS(Int)= 0.01015479 Iteration 16 RMS(Cart)= 0.00000725 RMS(Int)= 0.01015729 Iteration 17 RMS(Cart)= 0.00000444 RMS(Int)= 0.01015881 Iteration 18 RMS(Cart)= 0.00000272 RMS(Int)= 0.01015975 Iteration 19 RMS(Cart)= 0.00000166 RMS(Int)= 0.01016032 Iteration 20 RMS(Cart)= 0.00000102 RMS(Int)= 0.01016067 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01016088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120903 -0.841235 0.288031 2 6 0 -0.012456 -0.041878 1.348028 3 6 0 1.258798 0.041814 2.129808 4 6 0 2.253669 0.841190 1.748294 5 1 0 2.192316 1.424672 0.837435 6 1 0 3.162415 0.930668 2.333612 7 1 0 -1.053279 -0.930607 -0.258886 8 1 0 0.719603 -1.424786 -0.068197 9 6 0 -1.184044 0.744960 1.880870 10 1 0 -1.413926 0.470283 2.914591 11 1 0 -0.958484 1.815718 1.882162 12 1 0 -2.078487 0.578888 1.278919 13 6 0 1.311885 -0.744932 3.415853 14 1 0 1.209468 -1.815744 3.215156 15 1 0 2.252429 -0.578431 3.942731 16 1 0 0.492781 -0.470581 4.087181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332039 0.000000 3 C 2.464851 1.494748 0.000000 4 C 3.255997 2.464822 1.332037 0.000000 5 H 3.284382 2.696757 2.110445 1.083457 0.000000 6 H 4.254906 3.463673 2.110771 1.084630 1.850319 7 H 1.084634 2.110764 3.463692 4.254873 4.157300 8 H 1.083457 2.110459 2.696826 3.284455 3.332937 9 C 2.486649 1.508527 2.554186 3.441615 3.598691 10 H 3.207928 2.163456 2.818319 3.866403 4.269710 11 H 3.209703 2.151960 2.850334 3.359398 3.342442 12 H 2.613570 2.158382 3.485676 4.365398 4.376074 13 C 3.441718 2.554224 1.508542 2.486663 3.482898 14 H 3.359704 2.850590 2.151961 3.209570 4.137613 15 H 4.365615 3.485695 2.158401 2.613595 3.695795 16 H 3.866204 2.818157 2.163479 3.208093 4.128106 6 7 8 9 10 6 H 0.000000 7 H 5.287482 0.000000 8 H 4.157425 1.850320 0.000000 9 C 4.373920 2.720879 3.482892 0.000000 10 H 4.635988 3.487623 4.127984 1.094017 0.000000 11 H 4.238978 3.483586 4.137722 1.094258 1.755999 12 H 5.357536 2.386309 3.695773 1.090850 1.768858 13 C 2.720908 4.374035 3.598834 3.287190 3.026228 14 H 3.483375 4.239394 3.342637 3.750523 3.492628 15 H 2.386361 5.357734 4.376461 4.220425 3.949560 16 H 3.487900 4.635755 4.269557 3.026069 2.428111 11 12 13 14 15 11 H 0.000000 12 H 1.774276 0.000000 13 C 3.750161 4.220618 0.000000 14 H 4.434456 4.504878 1.094261 0.000000 15 H 4.504204 5.214606 1.090846 1.774282 0.000000 16 H 3.492197 3.949575 1.094021 1.755998 1.768858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7412478 2.6865178 2.4433412 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4280658334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.27D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001515 0.000057 -0.002458 Rot= 1.000000 -0.000006 0.000001 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) = -234.694957644 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001051998 0.001873821 -0.001286124 2 6 -0.001790833 -0.006283395 0.001951331 3 6 -0.000934076 0.006284070 0.002483078 4 6 0.000674258 -0.001874845 -0.001521569 5 1 0.000159246 -0.000129278 -0.000158662 6 1 0.000028145 -0.000059315 -0.000120699 7 1 0.000093758 0.000056914 -0.000077268 8 1 0.000068896 0.000128420 -0.000214437 9 6 0.000535162 0.001219747 -0.000414577 10 1 0.000198971 -0.000052478 0.000002674 11 1 -0.000143709 0.000059156 0.000122079 12 1 0.000041517 -0.000008091 -0.000045982 13 6 0.000127835 -0.001219473 -0.000665172 14 1 -0.000045527 -0.000058810 0.000183773 15 1 0.000024081 0.000009612 -0.000059389 16 1 -0.000089721 0.000053945 -0.000179055 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284070 RMS 0.001512555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223053 RMS 0.000539372 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.00603 0.01474 0.01690 0.02878 Eigenvalues --- 0.03242 0.03587 0.03676 0.06107 0.07079 Eigenvalues --- 0.07098 0.07244 0.12765 0.14366 0.15259 Eigenvalues --- 0.15732 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16390 0.16549 0.19991 0.23745 0.24984 Eigenvalues --- 0.25117 0.31445 0.32941 0.34172 0.34418 Eigenvalues --- 0.34439 0.34509 0.34832 0.34934 0.35174 Eigenvalues --- 0.35603 0.35700 0.35827 0.41412 0.57340 Eigenvalues --- 0.584581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13366522D-04 EMin= 1.98535643D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03711971 RMS(Int)= 0.00058510 Iteration 2 RMS(Cart)= 0.00073501 RMS(Int)= 0.00006753 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006753 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00001626 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00001780 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001883 Iteration 6 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001949 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001990 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51719 -0.00008 0.00000 -0.00103 -0.00103 2.51616 R2 2.04966 -0.00005 0.00000 0.00006 0.00006 2.04972 R3 2.04744 0.00005 0.00000 0.00017 0.00017 2.04760 R4 2.82466 0.00010 0.00000 0.00220 0.00220 2.82686 R5 2.85070 0.00003 0.00000 -0.00070 -0.00070 2.85001 R6 2.51718 -0.00008 0.00000 -0.00103 -0.00103 2.51615 R7 2.85073 0.00002 0.00000 -0.00067 -0.00067 2.85007 R8 2.04744 0.00005 0.00000 0.00017 0.00017 2.04761 R9 2.04965 -0.00005 0.00000 0.00006 0.00006 2.04971 R10 2.06739 -0.00003 0.00000 0.00028 0.00028 2.06767 R11 2.06785 0.00003 0.00000 -0.00012 -0.00012 2.06772 R12 2.06141 -0.00001 0.00000 0.00015 0.00015 2.06156 R13 2.06785 0.00003 0.00000 -0.00016 -0.00016 2.06770 R14 2.06140 -0.00001 0.00000 0.00015 0.00015 2.06155 R15 2.06740 -0.00003 0.00000 0.00030 0.00030 2.06770 A1 2.11846 0.00002 0.00000 0.00029 0.00029 2.11875 A2 2.11963 0.00006 0.00000 0.00022 0.00022 2.11986 A3 2.04507 -0.00008 0.00000 -0.00053 -0.00053 2.04454 A4 2.11653 -0.00011 0.00000 0.00054 0.00034 2.11687 A5 2.13041 0.00091 0.00000 0.00689 0.00670 2.13711 A6 2.03373 -0.00072 0.00000 -0.00500 -0.00520 2.02853 A7 2.11649 -0.00011 0.00000 0.00053 0.00034 2.11682 A8 2.03376 -0.00072 0.00000 -0.00503 -0.00522 2.02854 A9 2.13042 0.00091 0.00000 0.00690 0.00672 2.13713 A10 2.11961 0.00006 0.00000 0.00022 0.00022 2.11983 A11 2.11848 0.00002 0.00000 0.00030 0.00030 2.11878 A12 2.04508 -0.00008 0.00000 -0.00053 -0.00053 2.04454 A13 1.94549 -0.00032 0.00000 -0.00099 -0.00099 1.94450 A14 1.92914 0.00033 0.00000 -0.00132 -0.00132 1.92781 A15 1.94173 -0.00006 0.00000 0.00181 0.00181 1.94354 A16 1.86281 -0.00005 0.00000 -0.00143 -0.00143 1.86138 A17 1.88692 0.00016 0.00000 0.00119 0.00119 1.88811 A18 1.89509 -0.00006 0.00000 0.00070 0.00070 1.89579 A19 1.92912 0.00033 0.00000 -0.00133 -0.00133 1.92779 A20 1.94175 -0.00006 0.00000 0.00177 0.00177 1.94351 A21 1.94550 -0.00032 0.00000 -0.00101 -0.00101 1.94449 A22 1.89510 -0.00006 0.00000 0.00072 0.00072 1.89582 A23 1.86280 -0.00005 0.00000 -0.00137 -0.00137 1.86143 A24 1.88692 0.00016 0.00000 0.00118 0.00118 1.88811 D1 3.10224 0.00074 0.00000 0.01389 0.01397 3.11621 D2 0.03945 -0.00054 0.00000 -0.02389 -0.02397 0.01548 D3 -0.04615 0.00043 0.00000 0.01188 0.01196 -0.03419 D4 -3.10894 -0.00086 0.00000 -0.02590 -0.02598 -3.13492 D5 1.46607 -0.00222 0.00000 0.00000 0.00000 1.46608 D6 -1.75023 -0.00094 0.00000 0.03593 0.03585 -1.71438 D7 -1.75015 -0.00094 0.00000 0.03628 0.03619 -1.71395 D8 1.31673 0.00035 0.00000 0.07221 0.07204 1.38877 D9 2.08784 0.00062 0.00000 0.04733 0.04735 2.13520 D10 -2.12662 0.00057 0.00000 0.04405 0.04408 -2.08254 D11 -0.01977 0.00068 0.00000 0.04524 0.04527 0.02550 D12 -0.97848 -0.00062 0.00000 0.01104 0.01101 -0.96747 D13 1.09025 -0.00068 0.00000 0.00776 0.00773 1.09798 D14 -3.08609 -0.00057 0.00000 0.00895 0.00892 -3.07717 D15 -0.04622 0.00043 0.00000 0.01186 0.01194 -0.03428 D16 3.10215 0.00075 0.00000 0.01412 0.01420 3.11635 D17 -3.10892 -0.00085 0.00000 -0.02555 -0.02563 -3.13455 D18 0.03945 -0.00054 0.00000 -0.02329 -0.02337 0.01608 D19 1.09078 -0.00068 0.00000 0.00667 0.00665 1.09742 D20 -3.08556 -0.00057 0.00000 0.00787 0.00784 -3.07772 D21 -0.97793 -0.00062 0.00000 0.00990 0.00987 -0.96806 D22 -2.12617 0.00057 0.00000 0.04261 0.04264 -2.08353 D23 -0.01932 0.00068 0.00000 0.04381 0.04383 0.02451 D24 2.08831 0.00062 0.00000 0.04584 0.04586 2.13417 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.132441 0.001800 NO RMS Displacement 0.037167 0.001200 NO Predicted change in Energy=-1.096930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122290 -0.856462 0.307278 2 6 0 -0.021253 -0.050422 1.362249 3 6 0 1.250094 0.050227 2.144102 4 6 0 2.236997 0.856551 1.758448 5 1 0 2.165967 1.442701 0.849899 6 1 0 3.150224 0.948354 2.336441 7 1 0 -1.050204 -0.948312 -0.246833 8 1 0 0.720600 -1.442468 -0.039425 9 6 0 -1.181888 0.768573 1.868923 10 1 0 -1.405092 0.540367 2.915486 11 1 0 -0.945063 1.835902 1.824412 12 1 0 -2.082879 0.586879 1.281274 13 6 0 1.321522 -0.768662 3.408600 14 1 0 1.253773 -1.835966 3.177300 15 1 0 2.252723 -0.587360 3.947225 16 1 0 0.488555 -0.539899 4.080209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331493 0.000000 3 C 2.465653 1.495910 0.000000 4 C 3.256769 2.465617 1.331490 0.000000 5 H 3.288876 2.697378 2.110159 1.083549 0.000000 6 H 4.252553 3.464804 2.110479 1.084660 1.850122 7 H 1.084666 2.110472 3.464826 4.252573 4.154939 8 H 1.083545 2.110173 2.697460 3.288965 3.347265 9 C 2.490426 1.508159 2.550741 3.421800 3.563845 10 H 3.224820 2.162542 2.808075 3.834517 4.222951 11 H 3.198043 2.150637 2.847727 3.330013 3.283716 12 H 2.622177 2.159401 3.484419 4.354508 4.355595 13 C 3.422061 2.550777 1.508190 2.490465 3.485709 14 H 3.330166 2.847502 2.150636 3.198362 4.122930 15 H 4.354574 3.484447 2.159407 2.622189 3.704336 16 H 3.835147 2.808344 2.162568 3.224545 4.144793 6 7 8 9 10 6 H 0.000000 7 H 5.283393 0.000000 8 H 4.154978 1.850124 0.000000 9 C 4.360973 2.727904 3.485679 0.000000 10 H 4.610059 3.513171 4.145082 1.094163 0.000000 11 H 4.221527 3.471737 4.122624 1.094193 1.755129 12 H 5.350645 2.399654 3.704321 1.090930 1.769804 13 C 2.727970 4.361141 3.564267 3.316739 3.064497 14 H 3.472176 4.221484 3.284271 3.798410 3.575622 15 H 2.399698 5.350676 4.355685 4.237269 3.964324 16 H 3.512848 4.610626 4.223726 3.064680 2.471731 11 12 13 14 15 11 H 0.000000 12 H 1.774734 0.000000 13 C 3.798791 4.237092 0.000000 14 H 4.488630 4.538539 1.094179 0.000000 15 H 4.539204 5.223368 1.090928 1.774740 0.000000 16 H 3.576074 3.964333 1.094177 1.755162 1.769809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7315229 2.6632197 2.4686691 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4223144148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.18D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004810 -0.000819 0.007931 Rot= 1.000000 0.000071 0.000010 -0.000142 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695065179 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470700 0.001280506 -0.001041010 2 6 -0.000465526 -0.002548081 0.001106075 3 6 -0.000792070 0.002569024 0.000936363 4 6 0.000728521 -0.001297189 -0.000906709 5 1 0.000015162 0.000030929 0.000027012 6 1 -0.000021459 -0.000006641 -0.000031479 7 1 0.000041339 0.000012984 0.000000860 8 1 -0.000029447 -0.000035715 0.000000103 9 6 -0.000041747 0.000004665 -0.000009264 10 1 0.000052988 -0.000037456 0.000014403 11 1 -0.000013394 0.000005748 -0.000007861 12 1 0.000002955 0.000025564 -0.000044720 13 6 0.000034607 -0.000002133 0.000016974 14 1 0.000010072 -0.000014533 0.000013543 15 1 0.000037568 -0.000021473 -0.000022052 16 1 -0.000030268 0.000033803 -0.000052240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569024 RMS 0.000677667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001418943 RMS 0.000289593 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 15 out of 61 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= -1.08D-04 DEPred=-1.10D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 9.6547D-01 4.6120D-01 Trust test= 9.80D-01 RLast= 1.54D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00603 0.01449 0.01687 0.02878 Eigenvalues --- 0.03237 0.03586 0.03684 0.06103 0.07087 Eigenvalues --- 0.07094 0.07256 0.12751 0.14332 0.15235 Eigenvalues --- 0.15725 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16387 0.16532 0.20136 0.23730 0.25022 Eigenvalues --- 0.25160 0.31446 0.32942 0.34173 0.34425 Eigenvalues --- 0.34439 0.34510 0.34832 0.34953 0.35179 Eigenvalues --- 0.35603 0.35696 0.35827 0.41572 0.57340 Eigenvalues --- 0.584671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.61465804D-07 EMin= 2.07712561D-03 Quartic linear search produced a step of 0.00155. Iteration 1 RMS(Cart)= 0.00199622 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51616 0.00003 -0.00000 0.00002 0.00002 2.51618 R2 2.04972 -0.00004 0.00000 -0.00009 -0.00009 2.04963 R3 2.04760 -0.00000 0.00000 0.00001 0.00001 2.04762 R4 2.82686 0.00006 0.00000 0.00003 0.00003 2.82689 R5 2.85001 -0.00002 -0.00000 0.00000 0.00000 2.85001 R6 2.51615 0.00003 -0.00000 0.00003 0.00003 2.51618 R7 2.85007 -0.00003 -0.00000 -0.00004 -0.00004 2.85003 R8 2.04761 -0.00001 0.00000 0.00000 0.00000 2.04761 R9 2.04971 -0.00003 0.00000 -0.00008 -0.00008 2.04963 R10 2.06767 0.00001 0.00000 0.00009 0.00009 2.06775 R11 2.06772 0.00000 -0.00000 -0.00003 -0.00003 2.06769 R12 2.06156 0.00002 0.00000 0.00004 0.00004 2.06160 R13 2.06770 0.00001 -0.00000 -0.00001 -0.00001 2.06769 R14 2.06155 0.00002 0.00000 0.00004 0.00004 2.06159 R15 2.06770 -0.00000 0.00000 0.00006 0.00006 2.06775 A1 2.11875 -0.00001 0.00000 -0.00003 -0.00003 2.11873 A2 2.11986 0.00004 0.00000 0.00021 0.00021 2.12007 A3 2.04454 -0.00003 -0.00000 -0.00019 -0.00019 2.04436 A4 2.11687 0.00007 0.00000 0.00015 0.00015 2.11702 A5 2.13711 -0.00003 0.00001 -0.00010 -0.00009 2.13702 A6 2.02853 -0.00002 -0.00001 -0.00005 -0.00006 2.02847 A7 2.11682 0.00008 0.00000 0.00020 0.00020 2.11702 A8 2.02854 -0.00002 -0.00001 -0.00007 -0.00008 2.02847 A9 2.13713 -0.00004 0.00001 -0.00012 -0.00011 2.13702 A10 2.11983 0.00004 0.00000 0.00022 0.00022 2.12006 A11 2.11878 -0.00001 0.00000 -0.00003 -0.00003 2.11875 A12 2.04454 -0.00003 -0.00000 -0.00019 -0.00019 2.04435 A13 1.94450 -0.00009 -0.00000 -0.00066 -0.00066 1.94384 A14 1.92781 0.00002 -0.00000 0.00030 0.00030 1.92811 A15 1.94354 -0.00000 0.00000 0.00001 0.00001 1.94355 A16 1.86138 0.00003 -0.00000 0.00014 0.00014 1.86152 A17 1.88811 0.00006 0.00000 0.00033 0.00033 1.88844 A18 1.89579 -0.00002 0.00000 -0.00009 -0.00009 1.89570 A19 1.92779 0.00004 -0.00000 0.00035 0.00035 1.92814 A20 1.94351 -0.00000 0.00000 -0.00001 -0.00000 1.94351 A21 1.94449 -0.00009 -0.00000 -0.00069 -0.00070 1.94379 A22 1.89582 -0.00002 0.00000 -0.00006 -0.00006 1.89576 A23 1.86143 0.00002 -0.00000 0.00010 0.00009 1.86152 A24 1.88811 0.00006 0.00000 0.00033 0.00033 1.88844 D1 3.11621 0.00029 0.00002 0.00072 0.00074 3.11696 D2 0.01548 -0.00025 -0.00004 0.00074 0.00070 0.01619 D3 -0.03419 0.00030 0.00002 0.00091 0.00093 -0.03326 D4 -3.13492 -0.00024 -0.00004 0.00093 0.00089 -3.13403 D5 1.46608 -0.00142 0.00000 0.00000 -0.00000 1.46608 D6 -1.71438 -0.00090 0.00006 0.00024 0.00029 -1.71409 D7 -1.71395 -0.00091 0.00006 -0.00002 0.00003 -1.71392 D8 1.38877 -0.00040 0.00011 0.00021 0.00033 1.38910 D9 2.13520 0.00026 0.00007 -0.00356 -0.00349 2.13171 D10 -2.08254 0.00025 0.00007 -0.00361 -0.00354 -2.08608 D11 0.02550 0.00024 0.00007 -0.00352 -0.00345 0.02205 D12 -0.96747 -0.00026 0.00002 -0.00354 -0.00353 -0.97100 D13 1.09798 -0.00027 0.00001 -0.00359 -0.00358 1.09440 D14 -3.07717 -0.00027 0.00001 -0.00351 -0.00349 -3.08066 D15 -0.03428 0.00030 0.00002 0.00107 0.00108 -0.03319 D16 3.11635 0.00028 0.00002 0.00052 0.00054 3.11690 D17 -3.13455 -0.00025 -0.00004 0.00081 0.00077 -3.13378 D18 0.01608 -0.00026 -0.00004 0.00027 0.00023 0.01631 D19 1.09742 -0.00027 0.00001 -0.00357 -0.00356 1.09386 D20 -3.07772 -0.00027 0.00001 -0.00342 -0.00341 -3.08113 D21 -0.96806 -0.00026 0.00002 -0.00348 -0.00347 -0.97153 D22 -2.08353 0.00025 0.00007 -0.00333 -0.00326 -2.08679 D23 0.02451 0.00025 0.00007 -0.00317 -0.00310 0.02141 D24 2.13417 0.00026 0.00007 -0.00323 -0.00316 2.13101 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005972 0.001800 NO RMS Displacement 0.001996 0.001200 NO Predicted change in Energy=-3.613101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122245 -0.856954 0.307449 2 6 0 -0.021242 -0.050652 1.362238 3 6 0 1.250088 0.050553 2.144078 4 6 0 2.236930 0.856971 1.758417 5 1 0 2.165753 1.443780 0.850303 6 1 0 3.150210 0.948629 2.336266 7 1 0 -1.049978 -0.948559 -0.246913 8 1 0 0.720353 -1.443618 -0.038869 9 6 0 -1.182039 0.768231 1.868723 10 1 0 -1.406898 0.537207 2.914361 11 1 0 -0.944380 1.835486 1.827425 12 1 0 -2.082128 0.588815 1.278958 13 6 0 1.321775 -0.768305 3.408558 14 1 0 1.250839 -1.835543 3.177939 15 1 0 2.254411 -0.589219 3.945478 16 1 0 0.490336 -0.536822 4.081177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331504 0.000000 3 C 2.465780 1.495927 0.000000 4 C 3.257077 2.465781 1.331503 0.000000 5 H 3.289832 2.697842 2.110302 1.083550 0.000000 6 H 4.252668 3.464881 2.110436 1.084616 1.849977 7 H 1.084619 2.110427 3.464876 4.252652 4.155489 8 H 1.083551 2.110313 2.697856 3.289825 3.349160 9 C 2.490374 1.508160 2.550711 3.421899 3.563882 10 H 3.223353 2.162107 2.808869 3.836136 4.224458 11 H 3.199291 2.150837 2.846392 3.329112 3.283462 12 H 2.622064 2.159423 3.484513 4.353855 4.354217 13 C 3.421977 2.550715 1.508170 2.490381 3.485726 14 H 3.329070 2.846189 2.150867 3.199539 4.124186 15 H 4.353783 3.484505 2.159401 2.622024 3.704194 16 H 3.836503 2.809039 2.162078 3.223114 4.143470 6 7 8 9 10 6 H 0.000000 7 H 5.283343 0.000000 8 H 4.155517 1.849984 0.000000 9 C 4.361138 2.727769 3.485726 0.000000 10 H 4.612017 3.511202 4.143722 1.094209 0.000000 11 H 4.220320 3.473461 4.123944 1.094176 1.755244 12 H 5.350209 2.399403 3.704235 1.090951 1.770068 13 C 2.727792 4.361212 3.564058 3.316794 3.065004 14 H 3.473851 4.220202 3.283729 3.796391 3.572532 15 H 2.399374 5.350164 4.354119 4.238487 3.967017 16 H 3.510870 4.612424 4.224922 3.065119 2.472751 11 12 13 14 15 11 H 0.000000 12 H 1.774677 0.000000 13 C 3.796731 4.238341 0.000000 14 H 4.485457 4.537875 1.094173 0.000000 15 H 4.538458 5.225291 1.090946 1.774710 0.000000 16 H 3.572906 3.966997 1.094208 1.755244 1.770062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7317826 2.6629530 2.4687112 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4214554361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.18D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000008 -0.000382 -0.000020 Rot= 1.000000 0.000039 -0.000004 -0.000056 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) = -234.695065598 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506146 0.001274328 -0.001020705 2 6 -0.000460039 -0.002467136 0.001050873 3 6 -0.000733070 0.002472159 0.000889991 4 6 0.000680925 -0.001273238 -0.000914990 5 1 0.000005480 0.000003531 0.000009238 6 1 -0.000003238 -0.000004747 -0.000004513 7 1 0.000003607 0.000001254 0.000002738 8 1 -0.000012688 -0.000007080 0.000001791 9 6 -0.000027554 -0.000011477 0.000006929 10 1 0.000009167 -0.000002335 -0.000008463 11 1 -0.000000016 0.000004595 -0.000006273 12 1 0.000005771 0.000003827 -0.000008191 13 6 0.000010158 0.000014309 0.000023614 14 1 0.000006959 -0.000005065 -0.000002202 15 1 0.000004893 -0.000003504 -0.000006619 16 1 0.000003499 0.000000579 -0.000013219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472159 RMS 0.000656547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412870 RMS 0.000286665 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 15 out of 61 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= -4.19D-07 DEPred=-3.61D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.21D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00210 0.00604 0.01399 0.01685 0.02876 Eigenvalues --- 0.03129 0.03593 0.03677 0.06078 0.07090 Eigenvalues --- 0.07112 0.07255 0.12570 0.14106 0.15215 Eigenvalues --- 0.15866 0.15996 0.15999 0.15999 0.16012 Eigenvalues --- 0.16390 0.16547 0.19610 0.23699 0.25022 Eigenvalues --- 0.25153 0.31444 0.33011 0.34115 0.34246 Eigenvalues --- 0.34438 0.34518 0.34652 0.34832 0.35230 Eigenvalues --- 0.35603 0.35827 0.35864 0.39623 0.57341 Eigenvalues --- 0.583481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.59925292D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02125 -0.02125 Iteration 1 RMS(Cart)= 0.00031101 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51618 -0.00000 0.00000 -0.00001 -0.00001 2.51617 R2 2.04963 -0.00000 -0.00000 -0.00002 -0.00002 2.04962 R3 2.04762 -0.00001 0.00000 -0.00001 -0.00001 2.04761 R4 2.82689 0.00005 0.00000 0.00010 0.00010 2.82699 R5 2.85001 0.00000 0.00000 0.00003 0.00003 2.85004 R6 2.51618 -0.00000 0.00000 -0.00001 -0.00001 2.51616 R7 2.85003 0.00000 -0.00000 0.00002 0.00002 2.85005 R8 2.04761 -0.00001 0.00000 -0.00001 -0.00001 2.04760 R9 2.04963 -0.00000 -0.00000 -0.00002 -0.00002 2.04961 R10 2.06775 -0.00001 0.00000 -0.00002 -0.00002 2.06773 R11 2.06769 0.00001 -0.00000 0.00002 0.00002 2.06771 R12 2.06160 -0.00000 0.00000 -0.00001 -0.00001 2.06159 R13 2.06769 0.00001 -0.00000 0.00002 0.00002 2.06770 R14 2.06159 -0.00000 0.00000 -0.00001 -0.00000 2.06159 R15 2.06775 -0.00001 0.00000 -0.00002 -0.00002 2.06773 A1 2.11873 -0.00001 -0.00000 -0.00005 -0.00005 2.11868 A2 2.12007 0.00001 0.00000 0.00009 0.00010 2.12017 A3 2.04436 -0.00001 -0.00000 -0.00005 -0.00005 2.04431 A4 2.11702 0.00003 0.00000 0.00012 0.00012 2.11714 A5 2.13702 -0.00001 -0.00000 -0.00015 -0.00015 2.13687 A6 2.02847 0.00000 -0.00000 0.00004 0.00004 2.02851 A7 2.11702 0.00003 0.00000 0.00013 0.00013 2.11716 A8 2.02847 0.00000 -0.00000 0.00003 0.00003 2.02850 A9 2.13702 -0.00001 -0.00000 -0.00015 -0.00015 2.13687 A10 2.12006 0.00001 0.00000 0.00010 0.00011 2.12016 A11 2.11875 -0.00001 -0.00000 -0.00006 -0.00006 2.11869 A12 2.04435 -0.00000 -0.00000 -0.00004 -0.00005 2.04431 A13 1.94384 -0.00001 -0.00001 -0.00005 -0.00007 1.94377 A14 1.92811 -0.00000 0.00001 -0.00000 0.00000 1.92811 A15 1.94355 -0.00001 0.00000 -0.00003 -0.00003 1.94351 A16 1.86152 0.00001 0.00000 0.00004 0.00004 1.86156 A17 1.88844 0.00001 0.00001 0.00010 0.00011 1.88855 A18 1.89570 -0.00000 -0.00000 -0.00005 -0.00005 1.89565 A19 1.92814 -0.00000 0.00001 -0.00002 -0.00001 1.92813 A20 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A21 1.94379 -0.00001 -0.00001 -0.00004 -0.00006 1.94373 A22 1.89576 -0.00000 -0.00000 -0.00005 -0.00005 1.89571 A23 1.86152 0.00001 0.00000 0.00002 0.00002 1.86154 A24 1.88844 0.00001 0.00001 0.00010 0.00011 1.88854 D1 3.11696 0.00027 0.00002 0.00014 0.00016 3.11711 D2 0.01619 -0.00026 0.00001 -0.00009 -0.00007 0.01612 D3 -0.03326 0.00027 0.00002 0.00030 0.00032 -0.03294 D4 -3.13403 -0.00026 0.00002 0.00007 0.00009 -3.13394 D5 1.46608 -0.00141 -0.00000 0.00000 -0.00000 1.46608 D6 -1.71409 -0.00091 0.00001 0.00029 0.00029 -1.71380 D7 -1.71392 -0.00091 0.00000 0.00021 0.00021 -1.71371 D8 1.38910 -0.00041 0.00001 0.00049 0.00050 1.38960 D9 2.13171 0.00025 -0.00007 0.00003 -0.00005 2.13167 D10 -2.08608 0.00026 -0.00008 0.00004 -0.00004 -2.08612 D11 0.02205 0.00025 -0.00007 -0.00004 -0.00012 0.02193 D12 -0.97100 -0.00025 -0.00007 -0.00019 -0.00026 -0.97126 D13 1.09440 -0.00025 -0.00008 -0.00018 -0.00025 1.09415 D14 -3.08066 -0.00026 -0.00007 -0.00026 -0.00033 -3.08100 D15 -0.03319 0.00027 0.00002 0.00030 0.00033 -0.03287 D16 3.11690 0.00027 0.00001 0.00024 0.00026 3.11715 D17 -3.13378 -0.00026 0.00002 -0.00001 0.00001 -3.13377 D18 0.01631 -0.00026 0.00000 -0.00007 -0.00006 0.01625 D19 1.09386 -0.00025 -0.00008 0.00005 -0.00002 1.09384 D20 -3.08113 -0.00026 -0.00007 -0.00003 -0.00010 -3.08122 D21 -0.97153 -0.00025 -0.00007 0.00007 -0.00001 -0.97154 D22 -2.08679 0.00026 -0.00007 0.00035 0.00028 -2.08651 D23 0.02141 0.00025 -0.00007 0.00027 0.00021 0.02161 D24 2.13101 0.00026 -0.00007 0.00036 0.00030 2.13130 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.477680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4959 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.5082 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3315 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,12) 1.091 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0909 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.394 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4711 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2963 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.4423 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.223 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2965 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.2226 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.4422 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4703 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3952 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1328 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.3738 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.4724 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.357 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.657 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1997 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6153 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.4743 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.3548 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.3709 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6189 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.6573 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.1995 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.5885 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 0.9275 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -1.9057 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) -179.5667 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) 84.0001 -DE/DX = -0.0014 ! ! D6 D(1,2,3,13) -98.2102 -DE/DX = -0.0009 ! ! D7 D(9,2,3,4) -98.2003 -DE/DX = -0.0009 ! ! D8 D(9,2,3,13) 79.5894 -DE/DX = -0.0004 ! ! D9 D(1,2,9,10) 122.1381 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -119.5236 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) 1.2631 -DE/DX = 0.0002 ! ! D12 D(3,2,9,10) -55.6339 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 62.7044 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) -176.5089 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -1.9018 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 178.585 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) -179.5522 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 0.9345 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 62.6735 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) -176.5355 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -55.6644 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -119.5644 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) 1.2265 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 122.0977 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01865927 RMS(Int)= 0.01033238 Iteration 2 RMS(Cart)= 0.00033234 RMS(Int)= 0.01033170 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.01033170 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033170 Iteration 1 RMS(Cart)= 0.01144813 RMS(Int)= 0.00633325 Iteration 2 RMS(Cart)= 0.00702094 RMS(Int)= 0.00704388 Iteration 3 RMS(Cart)= 0.00430310 RMS(Int)= 0.00805294 Iteration 4 RMS(Cart)= 0.00263627 RMS(Int)= 0.00881557 Iteration 5 RMS(Cart)= 0.00161468 RMS(Int)= 0.00932302 Iteration 6 RMS(Cart)= 0.00098881 RMS(Int)= 0.00964637 Iteration 7 RMS(Cart)= 0.00060548 RMS(Int)= 0.00984858 Iteration 8 RMS(Cart)= 0.00037073 RMS(Int)= 0.00997388 Iteration 9 RMS(Cart)= 0.00022699 RMS(Int)= 0.01005112 Iteration 10 RMS(Cart)= 0.00013897 RMS(Int)= 0.01009861 Iteration 11 RMS(Cart)= 0.00008509 RMS(Int)= 0.01012776 Iteration 12 RMS(Cart)= 0.00005209 RMS(Int)= 0.01014563 Iteration 13 RMS(Cart)= 0.00003189 RMS(Int)= 0.01015658 Iteration 14 RMS(Cart)= 0.00001953 RMS(Int)= 0.01016329 Iteration 15 RMS(Cart)= 0.00001195 RMS(Int)= 0.01016740 Iteration 16 RMS(Cart)= 0.00000732 RMS(Int)= 0.01016991 Iteration 17 RMS(Cart)= 0.00000448 RMS(Int)= 0.01017145 Iteration 18 RMS(Cart)= 0.00000274 RMS(Int)= 0.01017240 Iteration 19 RMS(Cart)= 0.00000168 RMS(Int)= 0.01017297 Iteration 20 RMS(Cart)= 0.00000103 RMS(Int)= 0.01017333 Iteration 21 RMS(Cart)= 0.00000063 RMS(Int)= 0.01017354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142023 -0.890623 0.330626 2 6 0 -0.015437 -0.045855 1.352156 3 6 0 1.256466 0.045815 2.134343 4 6 0 2.225203 0.890635 1.786487 5 1 0 2.147091 1.506384 0.898266 6 1 0 3.130285 0.986219 2.376472 7 1 0 -1.076906 -0.986242 -0.210899 8 1 0 0.685948 -1.506266 -0.000489 9 6 0 -1.166169 0.793254 1.848498 10 1 0 -1.383567 0.589067 2.901298 11 1 0 -0.921508 1.857527 1.779395 12 1 0 -2.072480 0.606078 1.270782 13 6 0 1.332671 -0.793292 3.385244 14 1 0 1.283630 -1.857560 3.135776 15 1 0 2.257254 -0.606285 3.933292 16 1 0 0.491328 -0.588856 4.054341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331608 0.000000 3 C 2.466998 1.495981 0.000000 4 C 3.300934 2.467007 1.331606 0.000000 5 H 3.362722 2.700369 2.110535 1.083598 0.000000 6 H 4.291388 3.465540 2.110493 1.084616 1.849955 7 H 1.084619 2.110494 3.465534 4.291402 4.223457 8 H 1.083600 2.110543 2.700362 3.362695 3.466808 9 C 2.487620 1.508192 2.551379 3.393336 3.519828 10 H 3.215473 2.162116 2.802341 3.789058 4.161628 11 H 3.202945 2.150898 2.855147 3.291917 3.211851 12 H 2.617379 2.159412 3.484467 4.337856 4.330600 13 C 3.393359 2.551373 1.508198 2.487619 3.483798 14 H 3.291857 2.855022 2.150917 3.203080 4.131361 15 H 4.337808 3.484461 2.159405 2.617359 3.699580 16 H 3.789228 2.802404 2.162091 3.215335 4.134294 6 7 8 9 10 6 H 0.000000 7 H 5.318415 0.000000 8 H 4.223412 1.849959 0.000000 9 C 4.333072 2.723176 3.483803 0.000000 10 H 4.561582 3.501630 4.134451 1.094232 0.000000 11 H 4.187207 3.474542 4.131224 1.094218 1.755323 12 H 5.332524 2.392076 3.699601 1.090958 1.770162 13 C 2.723178 4.333075 3.519911 3.335104 3.085947 14 H 3.474731 4.187070 3.211977 3.832155 3.626968 15 H 2.392058 5.332477 4.330543 4.245574 3.968558 16 H 3.501457 4.561748 4.161870 3.085980 2.496446 11 12 13 14 15 11 H 0.000000 12 H 1.774696 0.000000 13 C 3.832352 4.245496 0.000000 14 H 4.528165 4.561928 1.094215 0.000000 15 H 4.562255 5.225455 1.090955 1.774730 0.000000 16 H 3.627159 3.968524 1.094231 1.755309 1.770155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7378692 2.6173985 2.5077210 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4077071811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.31D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001516 0.000004 -0.002483 Rot= 1.000000 0.000002 -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) = -234.694604467 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976214 0.001582279 -0.001289364 2 6 -0.001710469 -0.005733938 0.002061415 3 6 -0.001066179 0.005734045 0.002460346 4 6 0.000709633 -0.001579813 -0.001455588 5 1 0.000160956 -0.000097111 -0.000141366 6 1 0.000026160 -0.000060707 -0.000138647 7 1 0.000111101 0.000060374 -0.000085760 8 1 0.000051227 0.000093743 -0.000205484 9 6 0.000552980 0.001176387 -0.000494475 10 1 0.000207080 -0.000066995 -0.000003184 11 1 -0.000156779 0.000079922 0.000134420 12 1 0.000053856 -0.000000840 -0.000061803 13 6 0.000191976 -0.001173977 -0.000716383 14 1 -0.000049469 -0.000080637 0.000200486 15 1 0.000031558 0.000001602 -0.000076439 16 1 -0.000089843 0.000065666 -0.000188173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734045 RMS 0.001403752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002003990 RMS 0.000502078 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.00604 0.01397 0.01690 0.02876 Eigenvalues --- 0.03129 0.03593 0.03677 0.06077 0.07090 Eigenvalues --- 0.07112 0.07255 0.12570 0.14107 0.15214 Eigenvalues --- 0.15865 0.15996 0.15999 0.15999 0.16012 Eigenvalues --- 0.16390 0.16547 0.19553 0.23667 0.24981 Eigenvalues --- 0.25107 0.31444 0.33008 0.34110 0.34234 Eigenvalues --- 0.34438 0.34518 0.34648 0.34832 0.35229 Eigenvalues --- 0.35603 0.35827 0.35862 0.39573 0.57341 Eigenvalues --- 0.583441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12295432D-04 EMin= 2.10204366D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03368922 RMS(Int)= 0.00041798 Iteration 2 RMS(Cart)= 0.00057660 RMS(Int)= 0.00006580 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006580 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00001320 Iteration 4 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001445 Iteration 5 RMS(Cart)= 0.00000266 RMS(Int)= 0.00001529 Iteration 6 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001582 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001616 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51637 0.00000 0.00000 -0.00087 -0.00087 2.51550 R2 2.04963 -0.00006 0.00000 -0.00014 -0.00014 2.04950 R3 2.04771 0.00005 0.00000 0.00016 0.00016 2.04787 R4 2.82699 0.00007 0.00000 0.00214 0.00214 2.82913 R5 2.85007 0.00002 0.00000 -0.00051 -0.00051 2.84956 R6 2.51637 0.00000 0.00000 -0.00088 -0.00088 2.51549 R7 2.85008 0.00002 0.00000 -0.00053 -0.00053 2.84955 R8 2.04770 0.00005 0.00000 0.00015 0.00015 2.04786 R9 2.04963 -0.00006 0.00000 -0.00014 -0.00014 2.04949 R10 2.06780 -0.00003 0.00000 0.00036 0.00036 2.06816 R11 2.06777 0.00003 0.00000 -0.00016 -0.00016 2.06761 R12 2.06161 -0.00001 0.00000 0.00015 0.00015 2.06176 R13 2.06777 0.00004 0.00000 -0.00017 -0.00017 2.06760 R14 2.06161 -0.00001 0.00000 0.00015 0.00015 2.06176 R15 2.06780 -0.00003 0.00000 0.00036 0.00036 2.06815 A1 2.11868 0.00002 0.00000 0.00014 0.00014 2.11882 A2 2.12024 0.00007 0.00000 0.00080 0.00080 2.12103 A3 2.04424 -0.00009 0.00000 -0.00094 -0.00094 2.04330 A4 2.11859 -0.00005 0.00000 0.00129 0.00110 2.11968 A5 2.13281 0.00084 0.00000 0.00591 0.00572 2.13853 A6 2.02922 -0.00070 0.00000 -0.00477 -0.00496 2.02426 A7 2.11860 -0.00006 0.00000 0.00134 0.00115 2.11975 A8 2.02921 -0.00071 0.00000 -0.00481 -0.00501 2.02420 A9 2.13280 0.00084 0.00000 0.00591 0.00572 2.13852 A10 2.12023 0.00007 0.00000 0.00083 0.00083 2.12106 A11 2.11869 0.00002 0.00000 0.00010 0.00010 2.11879 A12 2.04424 -0.00009 0.00000 -0.00094 -0.00094 2.04330 A13 1.94379 -0.00034 0.00000 -0.00231 -0.00231 1.94148 A14 1.92811 0.00037 0.00000 -0.00043 -0.00043 1.92768 A15 1.94349 -0.00007 0.00000 0.00147 0.00147 1.94495 A16 1.86156 -0.00006 0.00000 -0.00106 -0.00106 1.86049 A17 1.88855 0.00018 0.00000 0.00182 0.00182 1.89037 A18 1.89566 -0.00007 0.00000 0.00050 0.00050 1.89617 A19 1.92813 0.00036 0.00000 -0.00042 -0.00043 1.92771 A20 1.94347 -0.00007 0.00000 0.00149 0.00149 1.94496 A21 1.94375 -0.00034 0.00000 -0.00230 -0.00230 1.94144 A22 1.89572 -0.00007 0.00000 0.00054 0.00054 1.89627 A23 1.86154 -0.00006 0.00000 -0.00114 -0.00114 1.86040 A24 1.88854 0.00018 0.00000 0.00182 0.00182 1.89036 D1 3.09750 0.00072 0.00000 0.01565 0.01572 3.11322 D2 0.03570 -0.00049 0.00000 -0.02195 -0.02203 0.01367 D3 -0.05255 0.00042 0.00000 0.01456 0.01463 -0.03792 D4 -3.11435 -0.00079 0.00000 -0.02304 -0.02312 -3.13747 D5 1.57079 -0.00200 0.00000 0.00000 0.00000 1.57080 D6 -1.64617 -0.00079 0.00000 0.03599 0.03592 -1.61024 D7 -1.64608 -0.00079 0.00000 0.03593 0.03586 -1.61022 D8 1.42014 0.00043 0.00000 0.07192 0.07178 1.49192 D9 2.11302 0.00058 0.00000 0.03525 0.03527 2.14828 D10 -2.10476 0.00052 0.00000 0.03219 0.03221 -2.07255 D11 0.00329 0.00064 0.00000 0.03351 0.03353 0.03682 D12 -0.95262 -0.00060 0.00000 -0.00077 -0.00079 -0.95341 D13 1.11279 -0.00066 0.00000 -0.00383 -0.00385 1.10894 D14 -3.06235 -0.00055 0.00000 -0.00251 -0.00252 -3.06488 D15 -0.05248 0.00042 0.00000 0.01454 0.01462 -0.03786 D16 3.09754 0.00072 0.00000 0.01580 0.01588 3.11342 D17 -3.11418 -0.00080 0.00000 -0.02312 -0.02320 -3.13738 D18 0.03583 -0.00049 0.00000 -0.02186 -0.02194 0.01389 D19 1.11248 -0.00066 0.00000 -0.00389 -0.00390 1.10858 D20 -3.06258 -0.00054 0.00000 -0.00249 -0.00251 -3.06509 D21 -0.95290 -0.00060 0.00000 -0.00073 -0.00075 -0.95365 D22 -2.10515 0.00053 0.00000 0.03220 0.03222 -2.07293 D23 0.00297 0.00064 0.00000 0.03360 0.03361 0.03659 D24 2.11265 0.00058 0.00000 0.03535 0.03537 2.14802 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.111309 0.001800 NO RMS Displacement 0.033718 0.001200 NO Predicted change in Energy=-1.083860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144241 -0.905977 0.351047 2 6 0 -0.024702 -0.054527 1.367262 3 6 0 1.247178 0.054562 2.149414 4 6 0 2.208034 0.906019 1.797683 5 1 0 2.119851 1.526132 0.913350 6 1 0 3.118065 1.002809 2.379671 7 1 0 -1.074237 -1.002972 -0.198446 8 1 0 0.684840 -1.525979 0.030743 9 6 0 -1.164522 0.814844 1.835063 10 1 0 -1.381426 0.647931 2.894711 11 1 0 -0.905558 1.872872 1.731919 12 1 0 -2.074008 0.621156 1.264379 13 6 0 1.343916 -0.814861 3.377649 14 1 0 1.318743 -1.872877 3.100014 15 1 0 2.263643 -0.621374 3.931742 16 1 0 0.496214 -0.647759 4.049388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331145 0.000000 3 C 2.468361 1.497111 0.000000 4 C 3.302920 2.468404 1.331142 0.000000 5 H 3.370081 2.702522 2.110671 1.083680 0.000000 6 H 4.289687 3.466975 2.110073 1.084544 1.849432 7 H 1.084548 2.110098 3.466957 4.289764 4.223109 8 H 1.083685 2.110664 2.702425 3.369986 3.486206 9 C 2.490883 1.507923 2.548164 3.373995 3.484622 10 H 3.227302 2.160382 2.795910 3.762220 4.117763 11 H 3.195060 2.150290 2.848653 3.260918 3.153313 12 H 2.624940 2.160275 3.483474 4.324516 4.304725 13 C 3.373905 2.548113 1.507918 2.490868 3.486416 14 H 3.260680 2.848451 2.150298 3.195179 4.120259 15 H 4.324382 3.483446 2.160274 2.624925 3.707176 16 H 3.762258 2.795904 2.160348 3.227186 4.146895 6 7 8 9 10 6 H 0.000000 7 H 5.314625 0.000000 8 H 4.222892 1.849436 0.000000 9 C 4.321167 2.729059 3.486425 0.000000 10 H 4.542755 3.519584 4.147005 1.094423 0.000000 11 H 4.167270 3.467743 4.120140 1.094132 1.754713 12 H 5.324205 2.403579 3.707194 1.091036 1.771545 13 C 2.729009 4.321031 3.484516 3.365676 3.130572 14 H 3.467855 4.166885 3.153188 3.871763 3.699667 15 H 2.403525 5.324051 4.304500 4.267447 3.996636 16 H 3.519436 4.542751 4.117810 3.130573 2.556878 11 12 13 14 15 11 H 0.000000 12 H 1.775010 0.000000 13 C 3.872012 4.267348 0.000000 14 H 4.566162 4.593530 1.094127 0.000000 15 H 4.593944 5.241558 1.091034 1.775069 0.000000 16 H 3.699893 3.996556 1.094420 1.754646 1.771537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7304723 2.5933738 2.5336888 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3985411974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.005151 -0.001885 0.008375 Rot= 1.000000 0.000183 -0.000001 -0.000300 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694711642 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511336 0.000969815 -0.000930806 2 6 -0.000403362 -0.001885874 0.001025918 3 6 -0.000735245 0.001884424 0.000821572 4 6 0.000603380 -0.000972610 -0.000880740 5 1 -0.000009590 -0.000000434 0.000001954 6 1 0.000007535 -0.000007225 0.000003331 7 1 -0.000006023 0.000013481 -0.000007358 8 1 -0.000000339 -0.000000884 0.000010035 9 6 0.000020357 -0.000007762 -0.000031683 10 1 -0.000027130 0.000003611 -0.000028645 11 1 -0.000008519 0.000008709 0.000016817 12 1 -0.000001094 0.000004174 -0.000001047 13 6 0.000014649 0.000005673 -0.000023588 14 1 -0.000005011 -0.000011245 0.000011788 15 1 0.000001547 -0.000005843 -0.000001149 16 1 0.000037508 0.000001990 0.000013600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885874 RMS 0.000534231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203458 RMS 0.000246453 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 16 out of 61 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= -1.07D-04 DEPred=-1.08D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 9.6547D-01 3.9930D-01 Trust test= 9.89D-01 RLast= 1.33D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00605 0.01355 0.01687 0.02876 Eigenvalues --- 0.03128 0.03593 0.03672 0.06074 0.07089 Eigenvalues --- 0.07128 0.07267 0.12582 0.14094 0.15210 Eigenvalues --- 0.15878 0.15996 0.15999 0.15999 0.16013 Eigenvalues --- 0.16392 0.16556 0.19640 0.23908 0.25029 Eigenvalues --- 0.25159 0.31444 0.33016 0.34115 0.34235 Eigenvalues --- 0.34438 0.34518 0.34655 0.34832 0.35228 Eigenvalues --- 0.35603 0.35827 0.35872 0.39597 0.57341 Eigenvalues --- 0.583461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20575848D-06 EMin= 2.17201327D-03 Quartic linear search produced a step of 0.00853. Iteration 1 RMS(Cart)= 0.00327177 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51550 0.00003 -0.00001 0.00010 0.00009 2.51559 R2 2.04950 0.00001 -0.00000 0.00000 0.00000 2.04950 R3 2.04787 -0.00000 0.00000 -0.00003 -0.00003 2.04784 R4 2.82913 -0.00004 0.00002 -0.00013 -0.00011 2.82902 R5 2.84956 0.00000 -0.00000 0.00001 0.00000 2.84956 R6 2.51549 0.00004 -0.00001 0.00010 0.00010 2.51559 R7 2.84955 0.00001 -0.00000 0.00003 0.00003 2.84958 R8 2.04786 -0.00000 0.00000 -0.00003 -0.00003 2.04783 R9 2.04949 0.00001 -0.00000 0.00000 0.00000 2.04949 R10 2.06816 -0.00002 0.00000 -0.00000 -0.00000 2.06816 R11 2.06761 0.00001 -0.00000 -0.00004 -0.00004 2.06757 R12 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R13 2.06760 0.00001 -0.00000 -0.00002 -0.00003 2.06757 R14 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R15 2.06815 -0.00002 0.00000 0.00001 0.00001 2.06817 A1 2.11882 -0.00001 0.00000 -0.00009 -0.00009 2.11873 A2 2.12103 -0.00000 0.00001 -0.00003 -0.00002 2.12101 A3 2.04330 0.00001 -0.00001 0.00012 0.00011 2.04340 A4 2.11968 -0.00012 0.00001 -0.00037 -0.00036 2.11932 A5 2.13853 0.00001 0.00005 -0.00016 -0.00012 2.13842 A6 2.02426 0.00012 -0.00004 0.00054 0.00050 2.02476 A7 2.11975 -0.00013 0.00001 -0.00041 -0.00040 2.11935 A8 2.02420 0.00013 -0.00004 0.00058 0.00053 2.02474 A9 2.13852 0.00002 0.00005 -0.00016 -0.00012 2.13841 A10 2.12106 -0.00001 0.00001 -0.00004 -0.00003 2.12103 A11 2.11879 -0.00000 0.00000 -0.00007 -0.00007 2.11872 A12 2.04330 0.00001 -0.00001 0.00011 0.00010 2.04340 A13 1.94148 0.00003 -0.00002 0.00001 -0.00001 1.94147 A14 1.92768 0.00002 -0.00000 0.00027 0.00027 1.92795 A15 1.94495 -0.00001 0.00001 -0.00022 -0.00021 1.94474 A16 1.86049 -0.00002 -0.00001 0.00007 0.00007 1.86056 A17 1.89037 -0.00002 0.00002 -0.00017 -0.00016 1.89021 A18 1.89617 -0.00001 0.00000 0.00004 0.00005 1.89621 A19 1.92771 0.00002 -0.00000 0.00026 0.00026 1.92797 A20 1.94496 -0.00001 0.00001 -0.00022 -0.00021 1.94475 A21 1.94144 0.00003 -0.00002 0.00003 0.00001 1.94145 A22 1.89627 -0.00001 0.00000 0.00002 0.00002 1.89629 A23 1.86040 -0.00001 -0.00001 0.00011 0.00010 1.86050 A24 1.89036 -0.00002 0.00002 -0.00018 -0.00017 1.89020 D1 3.11322 0.00025 0.00013 0.00078 0.00091 3.11414 D2 0.01367 -0.00023 -0.00019 0.00042 0.00023 0.01391 D3 -0.03792 0.00024 0.00012 0.00082 0.00095 -0.03697 D4 -3.13747 -0.00023 -0.00020 0.00047 0.00027 -3.13720 D5 1.57080 -0.00120 0.00000 0.00000 -0.00000 1.57080 D6 -1.61024 -0.00076 0.00031 0.00027 0.00057 -1.60967 D7 -1.61022 -0.00076 0.00031 0.00032 0.00063 -1.60960 D8 1.49192 -0.00032 0.00061 0.00059 0.00120 1.49312 D9 2.14828 0.00020 0.00030 -0.00538 -0.00508 2.14320 D10 -2.07255 0.00021 0.00027 -0.00511 -0.00484 -2.07739 D11 0.03682 0.00021 0.00029 -0.00502 -0.00473 0.03209 D12 -0.95341 -0.00024 -0.00001 -0.00570 -0.00571 -0.95912 D13 1.10894 -0.00023 -0.00003 -0.00543 -0.00546 1.10347 D14 -3.06488 -0.00023 -0.00002 -0.00534 -0.00536 -3.07024 D15 -0.03786 0.00024 0.00012 0.00069 0.00081 -0.03704 D16 3.11342 0.00024 0.00014 0.00066 0.00080 3.11422 D17 -3.13738 -0.00023 -0.00020 0.00039 0.00019 -3.13719 D18 0.01389 -0.00023 -0.00019 0.00036 0.00017 0.01407 D19 1.10858 -0.00023 -0.00003 -0.00546 -0.00549 1.10308 D20 -3.06509 -0.00023 -0.00002 -0.00541 -0.00543 -3.07052 D21 -0.95365 -0.00024 -0.00001 -0.00578 -0.00579 -0.95944 D22 -2.07293 0.00022 0.00027 -0.00520 -0.00492 -2.07786 D23 0.03659 0.00021 0.00029 -0.00515 -0.00486 0.03173 D24 2.14802 0.00020 0.00030 -0.00552 -0.00521 2.14281 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009007 0.001800 NO RMS Displacement 0.003272 0.001200 NO Predicted change in Energy=-5.963480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143878 -0.906417 0.351612 2 6 0 -0.024944 -0.054686 1.367724 3 6 0 1.246860 0.054684 2.149847 4 6 0 2.207313 0.906473 1.797631 5 1 0 2.118282 1.526848 0.913582 6 1 0 3.117758 1.003196 2.378985 7 1 0 -1.073477 -1.003227 -0.198589 8 1 0 0.685282 -1.526759 0.032228 9 6 0 -1.165092 0.814873 1.834379 10 1 0 -1.386193 0.644550 2.892616 11 1 0 -0.904403 1.872895 1.735829 12 1 0 -2.072749 0.624282 1.259752 13 6 0 1.344787 -0.814906 3.377888 14 1 0 1.314717 -1.872924 3.100803 15 1 0 2.267240 -0.624539 3.928517 16 1 0 0.500281 -0.644344 4.052786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331193 0.000000 3 C 2.468099 1.497051 0.000000 4 C 3.302369 2.468120 1.331192 0.000000 5 H 3.369564 2.702020 2.110686 1.083666 0.000000 6 H 4.288955 3.466748 2.110081 1.084545 1.849478 7 H 1.084549 2.110092 3.466740 4.288989 4.222029 8 H 1.083669 2.110681 2.701970 3.369547 3.486373 9 C 2.490846 1.507925 2.548513 3.373849 3.483579 10 H 3.225763 2.160376 2.798680 3.765751 4.120239 11 H 3.196722 2.150469 2.846969 3.258922 3.151582 12 H 2.624558 2.160130 3.483750 4.322948 4.301070 13 C 3.373847 2.548501 1.507933 2.490845 3.486389 14 H 3.258786 2.846796 2.150488 3.196879 4.121663 15 H 4.322868 3.483748 2.160136 2.624551 3.706816 16 H 3.765941 2.798771 2.160370 3.225635 4.145673 6 7 8 9 10 6 H 0.000000 7 H 5.313762 0.000000 8 H 4.221953 1.849485 0.000000 9 C 4.321442 2.728890 3.486385 0.000000 10 H 4.547308 3.516889 4.145771 1.094423 0.000000 11 H 4.165070 3.470250 4.121530 1.094112 1.754739 12 H 5.323309 2.402934 3.706823 1.091037 1.771444 13 C 2.728869 4.321418 3.483550 3.367208 3.134286 14 H 3.470454 4.164833 3.151535 3.870082 3.698098 15 H 2.402905 5.323232 4.300891 4.270624 4.003904 16 H 3.516700 4.547494 4.120409 3.134344 2.562426 11 12 13 14 15 11 H 0.000000 12 H 1.775025 0.000000 13 C 3.870334 4.270516 0.000000 14 H 4.562763 4.593521 1.094113 0.000000 15 H 4.593950 5.245700 1.091032 1.775070 0.000000 16 H 3.698367 4.003865 1.094426 1.754703 1.771434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7308738 2.5926348 2.5337739 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3939185124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000118 -0.000436 0.000195 Rot= 1.000000 0.000041 0.000001 -0.000069 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) = -234.694712330 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486274 0.001008008 -0.000886656 2 6 -0.000432925 -0.001882055 0.000950518 3 6 -0.000651914 0.001879700 0.000819652 4 6 0.000574738 -0.001013062 -0.000840948 5 1 -0.000002278 0.000002741 -0.000005303 6 1 0.000006251 0.000003750 0.000001201 7 1 -0.000003335 -0.000000600 -0.000006017 8 1 0.000005154 -0.000002262 -0.000002368 9 6 0.000016529 -0.000024325 -0.000031571 10 1 -0.000013972 0.000008328 -0.000007278 11 1 -0.000002335 0.000005761 0.000004658 12 1 -0.000006775 -0.000000541 0.000009705 13 6 0.000013625 0.000022954 -0.000024819 14 1 0.000000437 -0.000003984 0.000002435 15 1 -0.000003806 0.000000829 0.000009306 16 1 0.000014333 -0.000005241 0.000007487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882055 RMS 0.000527769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188954 RMS 0.000241654 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 16 out of 61 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= -6.88D-07 DEPred=-5.96D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.84D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00232 0.00602 0.01292 0.01687 0.02876 Eigenvalues --- 0.03104 0.03590 0.03668 0.06074 0.07086 Eigenvalues --- 0.07112 0.07263 0.12522 0.14085 0.15209 Eigenvalues --- 0.15828 0.15991 0.15999 0.16000 0.16015 Eigenvalues --- 0.16243 0.16444 0.19689 0.21006 0.24975 Eigenvalues --- 0.25130 0.31446 0.32997 0.34069 0.34143 Eigenvalues --- 0.34439 0.34517 0.34651 0.34832 0.35221 Eigenvalues --- 0.35603 0.35766 0.35827 0.39439 0.57341 Eigenvalues --- 0.584421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25519178D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04879 -0.04879 Iteration 1 RMS(Cart)= 0.00062010 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51559 -0.00000 0.00000 0.00001 0.00002 2.51561 R2 2.04950 0.00001 0.00000 0.00002 0.00002 2.04952 R3 2.04784 0.00001 -0.00000 0.00000 -0.00000 2.04784 R4 2.82902 0.00001 -0.00001 0.00006 0.00006 2.82907 R5 2.84956 -0.00001 0.00000 -0.00009 -0.00009 2.84948 R6 2.51559 -0.00000 0.00000 0.00001 0.00002 2.51561 R7 2.84958 -0.00001 0.00000 -0.00009 -0.00009 2.84949 R8 2.04783 0.00001 -0.00000 0.00000 0.00000 2.04783 R9 2.04949 0.00001 0.00000 0.00002 0.00002 2.04951 R10 2.06816 -0.00001 -0.00000 -0.00000 -0.00000 2.06816 R11 2.06757 0.00001 -0.00000 0.00001 0.00001 2.06758 R12 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 R13 2.06757 0.00000 -0.00000 0.00001 0.00001 2.06758 R14 2.06175 0.00000 -0.00000 0.00001 0.00001 2.06176 R15 2.06817 -0.00001 0.00000 -0.00001 -0.00001 2.06816 A1 2.11873 0.00000 -0.00000 -0.00001 -0.00001 2.11872 A2 2.12101 -0.00000 -0.00000 -0.00002 -0.00002 2.12099 A3 2.04340 -0.00000 0.00001 0.00003 0.00003 2.04344 A4 2.11932 -0.00007 -0.00002 -0.00029 -0.00031 2.11901 A5 2.13842 0.00003 -0.00001 -0.00002 -0.00002 2.13840 A6 2.02476 0.00006 0.00002 0.00032 0.00035 2.02511 A7 2.11935 -0.00008 -0.00002 -0.00032 -0.00034 2.11902 A8 2.02474 0.00006 0.00003 0.00033 0.00036 2.02510 A9 2.13841 0.00003 -0.00001 -0.00001 -0.00001 2.13839 A10 2.12103 -0.00000 -0.00000 -0.00003 -0.00003 2.12099 A11 2.11872 0.00000 -0.00000 0.00000 0.00000 2.11872 A12 2.04340 -0.00000 0.00000 0.00003 0.00003 2.04343 A13 1.94147 0.00002 -0.00000 0.00012 0.00012 1.94159 A14 1.92795 0.00000 0.00001 0.00002 0.00003 1.92798 A15 1.94474 0.00001 -0.00001 0.00003 0.00002 1.94477 A16 1.86056 -0.00001 0.00000 -0.00007 -0.00007 1.86049 A17 1.89021 -0.00002 -0.00001 -0.00011 -0.00012 1.89009 A18 1.89621 -0.00000 0.00000 0.00000 0.00001 1.89622 A19 1.92797 0.00000 0.00001 0.00002 0.00003 1.92800 A20 1.94475 0.00001 -0.00001 0.00001 0.00000 1.94475 A21 1.94145 0.00002 0.00000 0.00010 0.00011 1.94155 A22 1.89629 -0.00000 0.00000 -0.00001 -0.00000 1.89628 A23 1.86050 -0.00001 0.00000 -0.00003 -0.00003 1.86047 A24 1.89020 -0.00002 -0.00001 -0.00011 -0.00012 1.89008 D1 3.11414 0.00023 0.00004 0.00029 0.00033 3.11447 D2 0.01391 -0.00022 0.00001 -0.00009 -0.00008 0.01383 D3 -0.03697 0.00022 0.00005 0.00022 0.00026 -0.03671 D4 -3.13720 -0.00023 0.00001 -0.00016 -0.00015 -3.13735 D5 1.57080 -0.00119 -0.00000 0.00000 -0.00000 1.57080 D6 -1.60967 -0.00077 0.00003 0.00031 0.00034 -1.60934 D7 -1.60960 -0.00076 0.00003 0.00035 0.00038 -1.60922 D8 1.49312 -0.00034 0.00006 0.00066 0.00072 1.49383 D9 2.14320 0.00021 -0.00025 0.00031 0.00006 2.14326 D10 -2.07739 0.00021 -0.00024 0.00031 0.00007 -2.07732 D11 0.03209 0.00022 -0.00023 0.00034 0.00011 0.03220 D12 -0.95912 -0.00022 -0.00028 -0.00004 -0.00032 -0.95944 D13 1.10347 -0.00021 -0.00027 -0.00004 -0.00031 1.10317 D14 -3.07024 -0.00021 -0.00026 -0.00000 -0.00026 -3.07050 D15 -0.03704 0.00023 0.00004 0.00024 0.00028 -0.03676 D16 3.11422 0.00023 0.00004 0.00019 0.00023 3.11444 D17 -3.13719 -0.00023 0.00001 -0.00009 -0.00008 -3.13728 D18 0.01407 -0.00023 0.00001 -0.00015 -0.00014 0.01392 D19 1.10308 -0.00021 -0.00027 -0.00019 -0.00046 1.10262 D20 -3.07052 -0.00021 -0.00027 -0.00017 -0.00044 -3.07096 D21 -0.95944 -0.00022 -0.00028 -0.00023 -0.00051 -0.95995 D22 -2.07786 0.00021 -0.00024 0.00011 -0.00013 -2.07798 D23 0.03173 0.00021 -0.00024 0.00013 -0.00010 0.03162 D24 2.14281 0.00021 -0.00025 0.00007 -0.00018 2.14263 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-6.455585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4971 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5079 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3312 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5079 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,12) 1.091 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R14 R(13,15) 1.091 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3943 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5251 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4282 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 122.5223 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0102 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 121.43 -DE/DX = -0.0001 ! ! A8 A(2,3,13) 116.0089 -DE/DX = 0.0001 ! ! A9 A(4,3,13) 122.5217 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5258 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3937 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.0783 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.238 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.4635 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4256 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6022 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.301 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.645 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.4643 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4259 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.2368 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6493 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5988 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3003 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.4271 -DE/DX = 0.0002 ! ! D2 D(7,1,2,9) 0.7968 -DE/DX = -0.0002 ! ! D3 D(8,1,2,3) -2.1182 -DE/DX = 0.0002 ! ! D4 D(8,1,2,9) -179.7484 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) 90.0001 -DE/DX = -0.0012 ! ! D6 D(1,2,3,13) -92.2275 -DE/DX = -0.0008 ! ! D7 D(9,2,3,4) -92.2232 -DE/DX = -0.0008 ! ! D8 D(9,2,3,13) 85.5493 -DE/DX = -0.0003 ! ! D9 D(1,2,9,10) 122.7963 -DE/DX = 0.0002 ! ! D10 D(1,2,9,11) -119.0255 -DE/DX = 0.0002 ! ! D11 D(1,2,9,12) 1.8385 -DE/DX = 0.0002 ! ! D12 D(3,2,9,10) -54.9538 -DE/DX = -0.0002 ! ! D13 D(3,2,9,11) 63.2244 -DE/DX = -0.0002 ! ! D14 D(3,2,9,12) -175.9116 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -2.1224 -DE/DX = 0.0002 ! ! D16 D(2,3,4,6) 178.4315 -DE/DX = 0.0002 ! ! D17 D(13,3,4,5) -179.748 -DE/DX = -0.0002 ! ! D18 D(13,3,4,6) 0.8059 -DE/DX = -0.0002 ! ! D19 D(2,3,13,14) 63.2019 -DE/DX = -0.0002 ! ! D20 D(2,3,13,15) -175.9279 -DE/DX = -0.0002 ! ! D21 D(2,3,13,16) -54.9718 -DE/DX = -0.0002 ! ! D22 D(4,3,13,14) -119.0524 -DE/DX = 0.0002 ! ! D23 D(4,3,13,15) 1.8178 -DE/DX = 0.0002 ! ! D24 D(4,3,13,16) 122.7739 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01867288 RMS(Int)= 0.01033403 Iteration 2 RMS(Cart)= 0.00033114 RMS(Int)= 0.01033335 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.01033335 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033335 Iteration 1 RMS(Cart)= 0.01145929 RMS(Int)= 0.00633628 Iteration 2 RMS(Cart)= 0.00702968 RMS(Int)= 0.00704712 Iteration 3 RMS(Cart)= 0.00430968 RMS(Int)= 0.00805687 Iteration 4 RMS(Cart)= 0.00264108 RMS(Int)= 0.00882031 Iteration 5 RMS(Cart)= 0.00161811 RMS(Int)= 0.00932848 Iteration 6 RMS(Cart)= 0.00099121 RMS(Int)= 0.00965239 Iteration 7 RMS(Cart)= 0.00060713 RMS(Int)= 0.00985502 Iteration 8 RMS(Cart)= 0.00037186 RMS(Int)= 0.00998061 Iteration 9 RMS(Cart)= 0.00022775 RMS(Int)= 0.01005807 Iteration 10 RMS(Cart)= 0.00013948 RMS(Int)= 0.01010570 Iteration 11 RMS(Cart)= 0.00008542 RMS(Int)= 0.01013495 Iteration 12 RMS(Cart)= 0.00005232 RMS(Int)= 0.01015288 Iteration 13 RMS(Cart)= 0.00003204 RMS(Int)= 0.01016388 Iteration 14 RMS(Cart)= 0.00001962 RMS(Int)= 0.01017061 Iteration 15 RMS(Cart)= 0.00001202 RMS(Int)= 0.01017474 Iteration 16 RMS(Cart)= 0.00000736 RMS(Int)= 0.01017727 Iteration 17 RMS(Cart)= 0.00000451 RMS(Int)= 0.01017882 Iteration 18 RMS(Cart)= 0.00000276 RMS(Int)= 0.01017977 Iteration 19 RMS(Cart)= 0.00000169 RMS(Int)= 0.01018035 Iteration 20 RMS(Cart)= 0.00000104 RMS(Int)= 0.01018070 Iteration 21 RMS(Cart)= 0.00000063 RMS(Int)= 0.01018092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164029 -0.938429 0.376438 2 6 0 -0.019005 -0.050163 1.357430 3 6 0 1.253364 0.050120 2.139913 4 6 0 2.194219 0.938473 1.826842 5 1 0 2.097037 1.586443 0.963629 6 1 0 3.096316 1.038951 2.420481 7 1 0 -1.100804 -1.038898 -0.160824 8 1 0 0.650213 -1.586346 0.073680 9 6 0 -1.148807 0.838644 1.812755 10 1 0 -1.361809 0.695677 2.876721 11 1 0 -0.881607 1.892105 1.686292 12 1 0 -2.062871 0.640727 1.250877 13 6 0 1.356735 -0.838700 3.353622 14 1 0 1.348487 -1.892172 3.058161 15 1 0 2.270797 -0.641099 3.915608 16 1 0 0.503550 -0.695332 4.023963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331313 0.000000 3 C 2.469024 1.497083 0.000000 4 C 3.344813 2.469030 1.331313 0.000000 5 H 3.439796 2.703923 2.110857 1.083718 0.000000 6 H 4.326430 3.467200 2.110208 1.084565 1.849519 7 H 1.084569 2.110209 3.467198 4.326429 4.287540 8 H 1.083720 2.110859 2.703910 3.439803 3.598875 9 C 2.488128 1.507896 2.549358 3.344546 3.437401 10 H 3.218135 2.160473 2.792626 3.715715 4.051790 11 H 3.200400 2.150497 2.856008 3.223333 3.080258 12 H 2.619919 2.160109 3.483764 4.306182 4.275714 13 C 3.344593 2.549360 1.507905 2.488129 3.484456 14 H 3.223193 2.855786 2.150518 3.200620 4.128942 15 H 4.306101 3.483772 2.160103 2.619897 3.702204 16 H 3.716073 2.792794 2.160455 3.217922 4.136586 6 7 8 9 10 6 H 0.000000 7 H 5.347561 0.000000 8 H 4.287549 1.849527 0.000000 9 C 4.293079 2.724424 3.484456 0.000000 10 H 4.494538 3.507643 4.136774 1.094456 0.000000 11 H 4.134099 3.471407 4.128754 1.094153 1.754753 12 H 5.305070 2.395750 3.702225 1.091050 1.771405 13 C 2.724421 4.293124 3.437466 3.386074 3.157884 14 H 3.471747 4.133880 3.080299 3.904468 3.751745 15 H 2.395716 5.305020 4.275534 4.278472 4.007753 16 H 3.507325 4.494934 4.052178 3.157975 2.594347 11 12 13 14 15 11 H 0.000000 12 H 1.775083 0.000000 13 C 3.904800 4.278311 0.000000 14 H 4.601750 4.617273 1.094152 0.000000 15 H 4.617859 5.246384 1.091046 1.775121 0.000000 16 H 3.752092 4.007689 1.094457 1.754741 1.771396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7366956 2.5752297 2.5493754 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4011250047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.31D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001537 0.000006 -0.002484 Rot= 1.000000 -0.000002 0.000002 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) = -234.694317070 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884550 0.001253060 -0.001220350 2 6 -0.001580671 -0.005032912 0.002140121 3 6 -0.001193466 0.005027619 0.002382075 4 6 0.000689252 -0.001251294 -0.001343525 5 1 0.000156559 -0.000064654 -0.000128509 6 1 0.000030361 -0.000057609 -0.000161528 7 1 0.000130543 0.000058360 -0.000100993 8 1 0.000042959 0.000064025 -0.000197654 9 6 0.000575654 0.001125002 -0.000581123 10 1 0.000205168 -0.000084811 -0.000019537 11 1 -0.000174269 0.000105988 0.000142800 12 1 0.000061002 0.000009697 -0.000074160 13 6 0.000255543 -0.001124667 -0.000774702 14 1 -0.000047095 -0.000103542 0.000216831 15 1 0.000039306 -0.000010940 -0.000088514 16 1 -0.000075394 0.000086678 -0.000191232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032912 RMS 0.001264323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744983 RMS 0.000458446 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00602 0.01290 0.01692 0.02876 Eigenvalues --- 0.03103 0.03591 0.03667 0.06073 0.07086 Eigenvalues --- 0.07112 0.07262 0.12523 0.14086 0.15208 Eigenvalues --- 0.15826 0.15991 0.15999 0.16000 0.16015 Eigenvalues --- 0.16243 0.16444 0.19635 0.20979 0.24930 Eigenvalues --- 0.25086 0.31445 0.32995 0.34063 0.34132 Eigenvalues --- 0.34439 0.34517 0.34646 0.34832 0.35220 Eigenvalues --- 0.35603 0.35765 0.35827 0.39389 0.57341 Eigenvalues --- 0.584381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.20892330D-04 EMin= 2.32366633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03357280 RMS(Int)= 0.00035705 Iteration 2 RMS(Cart)= 0.00054143 RMS(Int)= 0.00006833 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006832 Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00001266 Iteration 4 RMS(Cart)= 0.00000416 RMS(Int)= 0.00001386 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00001467 Iteration 6 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001518 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51582 0.00009 0.00000 -0.00052 -0.00052 2.51529 R2 2.04954 -0.00007 0.00000 -0.00011 -0.00011 2.04943 R3 2.04793 0.00005 0.00000 0.00012 0.00012 2.04806 R4 2.82908 -0.00000 0.00000 0.00187 0.00187 2.83095 R5 2.84951 0.00002 0.00000 -0.00078 -0.00078 2.84873 R6 2.51582 0.00009 0.00000 -0.00052 -0.00052 2.51530 R7 2.84953 0.00002 0.00000 -0.00077 -0.00077 2.84875 R8 2.04793 0.00005 0.00000 0.00013 0.00013 2.04806 R9 2.04953 -0.00007 0.00000 -0.00011 -0.00011 2.04942 R10 2.06822 -0.00005 0.00000 0.00036 0.00036 2.06858 R11 2.06765 0.00004 0.00000 -0.00018 -0.00018 2.06747 R12 2.06179 -0.00002 0.00000 0.00014 0.00014 2.06192 R13 2.06765 0.00004 0.00000 -0.00019 -0.00019 2.06746 R14 2.06178 -0.00002 0.00000 0.00014 0.00014 2.06192 R15 2.06822 -0.00005 0.00000 0.00037 0.00037 2.06859 A1 2.11872 0.00003 0.00000 0.00002 0.00002 2.11874 A2 2.12106 0.00007 0.00000 0.00071 0.00071 2.12177 A3 2.04337 -0.00010 0.00000 -0.00074 -0.00074 2.04263 A4 2.12047 -0.00009 0.00000 -0.00041 -0.00062 2.11986 A5 2.13431 0.00077 0.00000 0.00525 0.00504 2.13935 A6 2.02582 -0.00061 0.00000 -0.00229 -0.00250 2.02332 A7 2.12048 -0.00010 0.00000 -0.00049 -0.00070 2.11978 A8 2.02581 -0.00061 0.00000 -0.00223 -0.00244 2.02337 A9 2.13430 0.00078 0.00000 0.00527 0.00506 2.13936 A10 2.12106 0.00007 0.00000 0.00069 0.00069 2.12175 A11 2.11872 0.00003 0.00000 0.00006 0.00006 2.11878 A12 2.04337 -0.00010 0.00000 -0.00076 -0.00076 2.04261 A13 1.94161 -0.00036 0.00000 -0.00217 -0.00217 1.93944 A14 1.92798 0.00041 0.00000 0.00053 0.00053 1.92851 A15 1.94474 -0.00007 0.00000 0.00110 0.00110 1.94584 A16 1.86049 -0.00006 0.00000 -0.00115 -0.00115 1.85934 A17 1.89009 0.00018 0.00000 0.00111 0.00111 1.89120 A18 1.89624 -0.00009 0.00000 0.00054 0.00054 1.89678 A19 1.92800 0.00040 0.00000 0.00051 0.00051 1.92851 A20 1.94472 -0.00007 0.00000 0.00105 0.00105 1.94577 A21 1.94157 -0.00036 0.00000 -0.00220 -0.00220 1.93937 A22 1.89630 -0.00009 0.00000 0.00051 0.00051 1.89681 A23 1.86047 -0.00006 0.00000 -0.00101 -0.00101 1.85946 A24 1.89008 0.00018 0.00000 0.00111 0.00111 1.89119 D1 3.09483 0.00070 0.00000 0.01856 0.01861 3.11344 D2 0.03344 -0.00044 0.00000 -0.02089 -0.02094 0.01250 D3 -0.05635 0.00041 0.00000 0.01741 0.01746 -0.03889 D4 -3.11774 -0.00074 0.00000 -0.02204 -0.02209 -3.13983 D5 1.67551 -0.00174 0.00000 0.00000 0.00001 1.67552 D6 -1.54167 -0.00061 0.00000 0.03727 0.03721 -1.50447 D7 -1.54156 -0.00061 0.00000 0.03745 0.03739 -1.50417 D8 1.52444 0.00052 0.00000 0.07472 0.07459 1.59903 D9 2.12463 0.00052 0.00000 0.02329 0.02332 2.14795 D10 -2.09593 0.00048 0.00000 0.02083 0.02086 -2.07508 D11 0.01358 0.00059 0.00000 0.02261 0.02265 0.03623 D12 -0.94083 -0.00058 0.00000 -0.01422 -0.01425 -0.95508 D13 1.12179 -0.00063 0.00000 -0.01668 -0.01671 1.10508 D14 -3.05188 -0.00051 0.00000 -0.01489 -0.01493 -3.06680 D15 -0.05640 0.00041 0.00000 0.01737 0.01742 -0.03898 D16 3.09480 0.00070 0.00000 0.01824 0.01829 3.11309 D17 -3.11766 -0.00074 0.00000 -0.02189 -0.02193 -3.13960 D18 0.03354 -0.00044 0.00000 -0.02102 -0.02106 0.01248 D19 1.12124 -0.00063 0.00000 -0.01753 -0.01757 1.10368 D20 -3.05234 -0.00052 0.00000 -0.01583 -0.01587 -3.06820 D21 -0.94134 -0.00058 0.00000 -0.01521 -0.01525 -0.95659 D22 -2.09660 0.00048 0.00000 0.01978 0.01981 -2.07678 D23 0.01300 0.00059 0.00000 0.02148 0.02151 0.03452 D24 2.12400 0.00052 0.00000 0.02210 0.02214 2.14614 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.095594 0.001800 NO RMS Displacement 0.033556 0.001200 NO Predicted change in Energy=-1.124706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165909 -0.953147 0.399339 2 6 0 -0.029783 -0.058174 1.375121 3 6 0 1.242425 0.057983 2.157568 4 6 0 2.174491 0.953213 1.839007 5 1 0 2.064063 1.606562 0.981375 6 1 0 3.083509 1.054218 2.421797 7 1 0 -1.096042 -1.053846 -0.149187 8 1 0 0.649324 -1.606400 0.110814 9 6 0 -1.148812 0.859896 1.796344 10 1 0 -1.372329 0.746263 2.861884 11 1 0 -0.862902 1.905464 1.647995 12 1 0 -2.061151 0.663538 1.230988 13 6 0 1.371360 -0.860058 3.346316 14 1 0 1.373369 -1.905668 3.024379 15 1 0 2.288204 -0.664557 3.904633 16 1 0 0.521971 -0.745285 4.027217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331037 0.000000 3 C 2.469243 1.498075 0.000000 4 C 3.344297 2.469194 1.331039 0.000000 5 H 3.444365 2.703807 2.111070 1.083786 0.000000 6 H 4.321871 3.467785 2.109950 1.084509 1.849099 7 H 1.084513 2.109926 3.467811 4.321757 4.282780 8 H 1.083786 2.111081 2.703912 3.444474 3.616972 9 C 2.490953 1.507484 2.547855 3.324887 3.397683 10 H 3.226077 2.158706 2.794053 3.697166 4.010638 11 H 3.196341 2.150446 2.846973 3.188890 3.016761 12 H 2.626262 2.160578 3.484087 4.288853 4.238984 13 C 3.325136 2.547906 1.507496 2.490974 3.486688 14 H 3.188653 2.846422 2.150449 3.196890 4.121490 15 H 4.288711 3.484135 2.160544 2.626199 3.708592 16 H 3.698362 2.794668 2.158676 3.225520 4.145646 6 7 8 9 10 6 H 0.000000 7 H 5.340649 0.000000 8 H 4.283081 1.849113 0.000000 9 C 4.282697 2.729521 3.486678 0.000000 10 H 4.488096 3.518988 4.146142 1.094645 0.000000 11 H 4.110662 3.470120 4.121036 1.094058 1.754077 12 H 5.295109 2.405353 3.708650 1.091121 1.772326 13 C 2.729586 4.283009 3.398064 3.422268 3.216018 14 H 3.471110 4.110366 3.017062 3.939265 3.820733 15 H 2.405306 5.295104 4.238639 4.310676 4.059217 16 H 3.518105 4.489490 4.011976 3.216352 2.677889 11 12 13 14 15 11 H 0.000000 12 H 1.775409 0.000000 13 C 3.940092 4.310230 0.000000 14 H 4.628181 4.648978 1.094051 0.000000 15 H 4.650472 5.275330 1.091120 1.775423 0.000000 16 H 3.821654 4.059089 1.094651 1.754152 1.772322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7323266 2.6020711 2.5238787 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3874185118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.30D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.005836 -0.002647 0.009574 Rot= 1.000000 0.000247 0.000008 -0.000416 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694432757 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338461 0.000736962 -0.000749483 2 6 -0.000262608 -0.001514589 0.000862665 3 6 -0.000649367 0.001513590 0.000628428 4 6 0.000511565 -0.000728139 -0.000637213 5 1 0.000011296 0.000020554 0.000013100 6 1 0.000001660 -0.000004360 -0.000038300 7 1 0.000031240 -0.000002751 -0.000014993 8 1 -0.000016902 -0.000022949 -0.000001462 9 6 -0.000038289 0.000041812 0.000010452 10 1 0.000009791 -0.000018986 -0.000029357 11 1 -0.000015009 0.000008203 -0.000007926 12 1 0.000019281 0.000016947 -0.000028954 13 6 0.000016177 -0.000032780 0.000028361 14 1 0.000009799 -0.000007289 0.000011404 15 1 0.000014178 -0.000015794 -0.000026855 16 1 0.000018727 0.000009573 -0.000019867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514589 RMS 0.000424440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908503 RMS 0.000186153 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 17 out of 61 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= -1.16D-04 DEPred=-1.12D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 9.6547D-01 3.7841D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00602 0.01226 0.01687 0.02876 Eigenvalues --- 0.03102 0.03590 0.03668 0.06075 0.07087 Eigenvalues --- 0.07122 0.07267 0.12517 0.14075 0.15192 Eigenvalues --- 0.15836 0.15990 0.15999 0.16000 0.16017 Eigenvalues --- 0.16238 0.16443 0.19784 0.21090 0.24975 Eigenvalues --- 0.25130 0.31446 0.33003 0.34063 0.34146 Eigenvalues --- 0.34439 0.34517 0.34659 0.34832 0.35219 Eigenvalues --- 0.35603 0.35767 0.35827 0.39461 0.57341 Eigenvalues --- 0.584341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05084218D-06 EMin= 2.33987746D-03 Quartic linear search produced a step of 0.05794. Iteration 1 RMS(Cart)= 0.00357867 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51529 0.00005 -0.00003 0.00010 0.00007 2.51537 R2 2.04943 -0.00002 -0.00001 -0.00006 -0.00006 2.04937 R3 2.04806 0.00000 0.00001 0.00000 0.00001 2.04807 R4 2.83095 -0.00002 0.00011 -0.00019 -0.00008 2.83087 R5 2.84873 0.00003 -0.00005 0.00013 0.00008 2.84881 R6 2.51530 0.00005 -0.00003 0.00010 0.00007 2.51537 R7 2.84875 0.00003 -0.00004 0.00011 0.00007 2.84882 R8 2.04806 0.00000 0.00001 0.00000 0.00001 2.04807 R9 2.04942 -0.00002 -0.00001 -0.00006 -0.00006 2.04936 R10 2.06858 -0.00003 0.00002 -0.00004 -0.00002 2.06856 R11 2.06747 0.00001 -0.00001 -0.00001 -0.00002 2.06745 R12 2.06192 -0.00000 0.00001 -0.00002 -0.00001 2.06191 R13 2.06746 0.00000 -0.00001 -0.00002 -0.00003 2.06742 R14 2.06192 -0.00001 0.00001 -0.00002 -0.00001 2.06190 R15 2.06859 -0.00003 0.00002 -0.00003 -0.00001 2.06858 A1 2.11874 0.00002 0.00000 0.00007 0.00007 2.11881 A2 2.12177 0.00001 0.00004 0.00008 0.00012 2.12190 A3 2.04263 -0.00003 -0.00004 -0.00015 -0.00019 2.04243 A4 2.11986 -0.00001 -0.00004 -0.00015 -0.00019 2.11966 A5 2.13935 -0.00004 0.00029 -0.00049 -0.00021 2.13914 A6 2.02332 0.00006 -0.00015 0.00064 0.00048 2.02380 A7 2.11978 -0.00000 -0.00004 -0.00013 -0.00018 2.11960 A8 2.02337 0.00005 -0.00014 0.00062 0.00047 2.02384 A9 2.13936 -0.00004 0.00029 -0.00049 -0.00021 2.13916 A10 2.12175 0.00002 0.00004 0.00010 0.00014 2.12188 A11 2.11878 0.00001 0.00000 0.00005 0.00005 2.11884 A12 2.04261 -0.00003 -0.00004 -0.00015 -0.00019 2.04242 A13 1.93944 -0.00002 -0.00013 -0.00006 -0.00019 1.93925 A14 1.92851 0.00002 0.00003 0.00020 0.00023 1.92874 A15 1.94584 -0.00002 0.00006 -0.00025 -0.00019 1.94565 A16 1.85934 0.00001 -0.00007 0.00023 0.00017 1.85951 A17 1.89120 0.00002 0.00006 0.00004 0.00011 1.89131 A18 1.89678 -0.00002 0.00003 -0.00015 -0.00011 1.89666 A19 1.92851 0.00002 0.00003 0.00018 0.00021 1.92872 A20 1.94577 -0.00002 0.00006 -0.00023 -0.00017 1.94561 A21 1.93937 -0.00001 -0.00013 -0.00000 -0.00013 1.93924 A22 1.89681 -0.00002 0.00003 -0.00013 -0.00010 1.89671 A23 1.85946 0.00000 -0.00006 0.00016 0.00010 1.85955 A24 1.89119 0.00002 0.00006 0.00003 0.00010 1.89128 D1 3.11344 0.00020 0.00108 0.00074 0.00182 3.11526 D2 0.01250 -0.00017 -0.00121 0.00055 -0.00067 0.01183 D3 -0.03889 0.00021 0.00101 0.00117 0.00218 -0.03671 D4 -3.13983 -0.00017 -0.00128 0.00097 -0.00031 -3.14013 D5 1.67552 -0.00091 0.00000 0.00000 -0.00000 1.67552 D6 -1.50447 -0.00056 0.00216 0.00026 0.00241 -1.50206 D7 -1.50417 -0.00056 0.00217 0.00016 0.00232 -1.50185 D8 1.59903 -0.00020 0.00432 0.00041 0.00473 1.60376 D9 2.14795 0.00016 0.00135 -0.00499 -0.00363 2.14432 D10 -2.07508 0.00018 0.00121 -0.00461 -0.00340 -2.07847 D11 0.03623 0.00016 0.00131 -0.00483 -0.00351 0.03272 D12 -0.95508 -0.00019 -0.00083 -0.00515 -0.00598 -0.96106 D13 1.10508 -0.00018 -0.00097 -0.00477 -0.00574 1.09933 D14 -3.06680 -0.00020 -0.00086 -0.00499 -0.00586 -3.07266 D15 -0.03898 0.00020 0.00101 0.00116 0.00218 -0.03681 D16 3.11309 0.00021 0.00106 0.00105 0.00211 3.11520 D17 -3.13960 -0.00018 -0.00127 0.00086 -0.00041 -3.14001 D18 0.01248 -0.00017 -0.00122 0.00075 -0.00048 0.01200 D19 1.10368 -0.00018 -0.00102 -0.00459 -0.00561 1.09807 D20 -3.06820 -0.00020 -0.00092 -0.00478 -0.00570 -3.07390 D21 -0.95659 -0.00019 -0.00088 -0.00490 -0.00578 -0.96237 D22 -2.07678 0.00018 0.00115 -0.00432 -0.00317 -2.07995 D23 0.03452 0.00016 0.00125 -0.00451 -0.00326 0.03126 D24 2.14614 0.00017 0.00128 -0.00463 -0.00334 2.14280 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010814 0.001800 NO RMS Displacement 0.003578 0.001200 NO Predicted change in Energy=-8.751028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165931 -0.954118 0.401002 2 6 0 -0.030529 -0.058613 1.376450 3 6 0 1.241573 0.058502 2.158841 4 6 0 2.173053 0.954219 1.839774 5 1 0 2.061323 1.608549 0.983054 6 1 0 3.082939 1.054785 2.421222 7 1 0 -1.095325 -1.054585 -0.148754 8 1 0 0.649079 -1.608379 0.114114 9 6 0 -1.149473 0.860939 1.794814 10 1 0 -1.377512 0.745545 2.859196 11 1 0 -0.861142 1.906263 1.649567 12 1 0 -2.059776 0.667311 1.225265 13 6 0 1.373010 -0.861060 3.346182 14 1 0 1.371313 -1.906397 3.023418 15 1 0 2.292578 -0.668211 3.900917 16 1 0 0.526606 -0.744752 4.030526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331076 0.000000 3 C 2.469102 1.498031 0.000000 4 C 3.344049 2.469063 1.331078 0.000000 5 H 3.444809 2.703708 2.111188 1.083790 0.000000 6 H 4.321127 3.467692 2.109989 1.084475 1.848968 7 H 1.084481 2.109976 3.467716 4.321092 4.282254 8 H 1.083791 2.111193 2.703784 3.444895 3.619132 9 C 2.490883 1.507527 2.548238 3.324139 3.395156 10 H 3.224826 2.158603 2.796807 3.699903 4.011269 11 H 3.197502 2.150639 2.845170 3.185736 3.012255 12 H 2.625851 2.160477 3.484410 4.286815 4.234153 13 C 3.324317 2.548272 1.507530 2.490898 3.486706 14 H 3.185439 2.844639 2.150617 3.197956 4.122384 15 H 4.286655 3.484447 2.160452 2.625810 3.708240 16 H 3.700931 2.797375 2.158610 3.224389 4.144933 6 7 8 9 10 6 H 0.000000 7 H 5.339673 0.000000 8 H 4.282390 1.848981 0.000000 9 C 4.282904 2.729399 3.486699 0.000000 10 H 4.492558 3.516797 4.145299 1.094636 0.000000 11 H 4.108070 3.472092 4.122025 1.094045 1.754169 12 H 5.294144 2.404792 3.708277 1.091114 1.772381 13 C 2.729445 4.283073 3.395412 3.425630 3.222376 14 H 3.472881 4.107623 3.012389 3.939794 3.823062 15 H 2.404763 5.294054 4.233778 4.315285 4.068593 16 H 3.516110 4.493667 4.012373 3.222715 2.686758 11 12 13 14 15 11 H 0.000000 12 H 1.775319 0.000000 13 C 3.940561 4.314885 0.000000 14 H 4.626846 4.650774 1.094033 0.000000 15 H 4.652144 5.280693 1.091112 1.775341 0.000000 16 H 3.823963 4.068512 1.094648 1.754199 1.772375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7331448 2.6031173 2.5216591 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3793001868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.29D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000426 -0.000441 0.000692 Rot= 1.000000 0.000045 -0.000000 -0.000074 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) = -234.694433662 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345483 0.000702674 -0.000674516 2 6 -0.000295055 -0.001329780 0.000712013 3 6 -0.000501492 0.001333871 0.000583423 4 6 0.000448834 -0.000705024 -0.000615998 5 1 0.000004226 0.000004768 0.000001956 6 1 0.000001647 0.000006319 -0.000002480 7 1 0.000002767 -0.000005415 -0.000004351 8 1 -0.000003389 -0.000005604 -0.000002381 9 6 -0.000020843 -0.000001018 0.000010855 10 1 -0.000000229 0.000000359 -0.000008947 11 1 -0.000000435 -0.000002137 -0.000006293 12 1 0.000001848 -0.000000433 -0.000003922 13 6 0.000002604 0.000005354 0.000020566 14 1 0.000005738 -0.000001289 -0.000002713 15 1 0.000000577 0.000000730 -0.000001769 16 1 0.000007718 -0.000003375 -0.000005443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333871 RMS 0.000378621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852730 RMS 0.000173040 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 17 out of 61 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= -9.05D-07 DEPred=-8.75D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.80D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00604 0.01142 0.01687 0.02879 Eigenvalues --- 0.03089 0.03590 0.03672 0.06062 0.07085 Eigenvalues --- 0.07109 0.07266 0.12492 0.14093 0.15125 Eigenvalues --- 0.15840 0.15989 0.15999 0.15999 0.16015 Eigenvalues --- 0.16236 0.16444 0.19549 0.20968 0.24977 Eigenvalues --- 0.25132 0.31445 0.32984 0.34039 0.34154 Eigenvalues --- 0.34439 0.34516 0.34617 0.34832 0.35208 Eigenvalues --- 0.35603 0.35771 0.35827 0.39488 0.57341 Eigenvalues --- 0.584501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.91666778D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96445 0.03555 Iteration 1 RMS(Cart)= 0.00035611 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51537 -0.00000 -0.00000 0.00000 0.00000 2.51537 R2 2.04937 0.00000 0.00000 -0.00000 -0.00000 2.04937 R3 2.04807 0.00000 -0.00000 0.00001 0.00001 2.04807 R4 2.83087 0.00001 0.00000 -0.00001 -0.00001 2.83086 R5 2.84881 0.00001 -0.00000 0.00004 0.00004 2.84885 R6 2.51537 -0.00000 -0.00000 0.00000 0.00000 2.51537 R7 2.84882 0.00001 -0.00000 0.00004 0.00004 2.84886 R8 2.04807 0.00000 -0.00000 0.00000 0.00000 2.04807 R9 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R10 2.06856 -0.00001 0.00000 -0.00003 -0.00002 2.06854 R11 2.06745 -0.00000 0.00000 0.00000 0.00000 2.06745 R12 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R13 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R14 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R15 2.06858 -0.00001 0.00000 -0.00003 -0.00003 2.06856 A1 2.11881 0.00000 -0.00000 0.00003 0.00003 2.11884 A2 2.12190 0.00000 -0.00000 0.00004 0.00004 2.12193 A3 2.04243 -0.00001 0.00001 -0.00007 -0.00006 2.04237 A4 2.11966 -0.00000 0.00001 0.00001 0.00001 2.11967 A5 2.13914 -0.00001 0.00001 -0.00011 -0.00011 2.13904 A6 2.02380 0.00002 -0.00002 0.00012 0.00010 2.02390 A7 2.11960 0.00000 0.00001 0.00003 0.00003 2.11964 A8 2.02384 0.00001 -0.00002 0.00009 0.00008 2.02391 A9 2.13916 -0.00001 0.00001 -0.00011 -0.00010 2.13905 A10 2.12188 0.00001 -0.00000 0.00005 0.00004 2.12193 A11 2.11884 0.00000 -0.00000 0.00002 0.00002 2.11886 A12 2.04242 -0.00001 0.00001 -0.00007 -0.00006 2.04236 A13 1.93925 0.00001 0.00001 0.00004 0.00005 1.93930 A14 1.92874 -0.00000 -0.00001 -0.00004 -0.00004 1.92870 A15 1.94565 -0.00000 0.00001 -0.00004 -0.00004 1.94561 A16 1.85951 0.00000 -0.00001 0.00004 0.00003 1.85954 A17 1.89131 0.00000 -0.00000 0.00004 0.00004 1.89135 A18 1.89666 -0.00000 0.00000 -0.00004 -0.00004 1.89662 A19 1.92872 -0.00000 -0.00001 -0.00003 -0.00004 1.92869 A20 1.94561 -0.00000 0.00001 -0.00003 -0.00002 1.94559 A21 1.93924 0.00001 0.00000 0.00004 0.00005 1.93929 A22 1.89671 -0.00000 0.00000 -0.00003 -0.00003 1.89668 A23 1.85955 0.00000 -0.00000 0.00001 0.00001 1.85956 A24 1.89128 0.00000 -0.00000 0.00004 0.00003 1.89132 D1 3.11526 0.00016 -0.00006 0.00018 0.00012 3.11538 D2 0.01183 -0.00016 0.00002 -0.00014 -0.00012 0.01171 D3 -0.03671 0.00016 -0.00008 0.00027 0.00019 -0.03652 D4 -3.14013 -0.00016 0.00001 -0.00006 -0.00005 -3.14018 D5 1.67552 -0.00085 0.00000 0.00000 -0.00000 1.67552 D6 -1.50206 -0.00055 -0.00009 0.00034 0.00026 -1.50180 D7 -1.50185 -0.00055 -0.00008 0.00030 0.00022 -1.50163 D8 1.60376 -0.00025 -0.00017 0.00064 0.00048 1.60424 D9 2.14432 0.00015 0.00013 0.00023 0.00036 2.14467 D10 -2.07847 0.00016 0.00012 0.00028 0.00040 -2.07807 D11 0.03272 0.00015 0.00012 0.00017 0.00030 0.03301 D12 -0.96106 -0.00015 0.00021 -0.00008 0.00013 -0.96093 D13 1.09933 -0.00015 0.00020 -0.00003 0.00018 1.09951 D14 -3.07266 -0.00016 0.00021 -0.00014 0.00007 -3.07259 D15 -0.03681 0.00016 -0.00008 0.00027 0.00019 -0.03662 D16 3.11520 0.00016 -0.00007 0.00016 0.00008 3.11528 D17 -3.14001 -0.00016 0.00001 -0.00010 -0.00009 -3.14010 D18 0.01200 -0.00016 0.00002 -0.00022 -0.00020 0.01180 D19 1.09807 -0.00015 0.00020 0.00013 0.00033 1.09839 D20 -3.07390 -0.00015 0.00020 0.00005 0.00025 -3.07366 D21 -0.96237 -0.00015 0.00021 0.00010 0.00031 -0.96206 D22 -2.07995 0.00016 0.00011 0.00048 0.00059 -2.07936 D23 0.03126 0.00015 0.00012 0.00040 0.00051 0.03178 D24 2.14280 0.00016 0.00012 0.00046 0.00058 2.14337 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.610928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3311 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.498 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3311 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5075 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R11 R(9,11) 1.094 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.094 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.399 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5757 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0228 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4476 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.5639 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.9551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4442 -DE/DX = 0.0 ! ! A8 A(2,3,13) 115.9573 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.5647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5751 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.4004 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.022 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.1107 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.5089 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4774 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.542 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3639 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6707 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.5076 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4752 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.1103 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6737 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5446 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3626 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.4911 -DE/DX = 0.0002 ! ! D2 D(7,1,2,9) 0.6779 -DE/DX = -0.0002 ! ! D3 D(8,1,2,3) -2.1032 -DE/DX = 0.0002 ! ! D4 D(8,1,2,9) -179.9164 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) 96.0001 -DE/DX = -0.0009 ! ! D6 D(1,2,3,13) -86.0617 -DE/DX = -0.0005 ! ! D7 D(9,2,3,4) -86.0496 -DE/DX = -0.0006 ! ! D8 D(9,2,3,13) 91.8886 -DE/DX = -0.0002 ! ! D9 D(1,2,9,10) 122.8603 -DE/DX = 0.0002 ! ! D10 D(1,2,9,11) -119.0877 -DE/DX = 0.0002 ! ! D11 D(1,2,9,12) 1.8746 -DE/DX = 0.0002 ! ! D12 D(3,2,9,10) -55.0649 -DE/DX = -0.0002 ! ! D13 D(3,2,9,11) 62.9871 -DE/DX = -0.0001 ! ! D14 D(3,2,9,12) -176.0506 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -2.1088 -DE/DX = 0.0002 ! ! D16 D(2,3,4,6) 178.4877 -DE/DX = 0.0002 ! ! D17 D(13,3,4,5) -179.9091 -DE/DX = -0.0002 ! ! D18 D(13,3,4,6) 0.6874 -DE/DX = -0.0002 ! ! D19 D(2,3,13,14) 62.9146 -DE/DX = -0.0001 ! ! D20 D(2,3,13,15) -176.1218 -DE/DX = -0.0002 ! ! D21 D(2,3,13,16) -55.1397 -DE/DX = -0.0002 ! ! D22 D(4,3,13,14) -119.1726 -DE/DX = 0.0002 ! ! D23 D(4,3,13,15) 1.7911 -DE/DX = 0.0002 ! ! D24 D(4,3,13,16) 122.7732 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01869409 RMS(Int)= 0.01033507 Iteration 2 RMS(Cart)= 0.00033034 RMS(Int)= 0.01033439 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.01033439 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033439 Iteration 1 RMS(Cart)= 0.01147368 RMS(Int)= 0.00633838 Iteration 2 RMS(Cart)= 0.00703972 RMS(Int)= 0.00704939 Iteration 3 RMS(Cart)= 0.00431676 RMS(Int)= 0.00805965 Iteration 4 RMS(Cart)= 0.00264605 RMS(Int)= 0.00882370 Iteration 5 RMS(Cart)= 0.00162158 RMS(Int)= 0.00933241 Iteration 6 RMS(Cart)= 0.00099360 RMS(Int)= 0.00965677 Iteration 7 RMS(Cart)= 0.00060876 RMS(Int)= 0.00985974 Iteration 8 RMS(Cart)= 0.00037296 RMS(Int)= 0.00998558 Iteration 9 RMS(Cart)= 0.00022848 RMS(Int)= 0.01006321 Iteration 10 RMS(Cart)= 0.00013997 RMS(Int)= 0.01011097 Iteration 11 RMS(Cart)= 0.00008575 RMS(Int)= 0.01014029 Iteration 12 RMS(Cart)= 0.00005253 RMS(Int)= 0.01015829 Iteration 13 RMS(Cart)= 0.00003218 RMS(Int)= 0.01016932 Iteration 14 RMS(Cart)= 0.00001971 RMS(Int)= 0.01017608 Iteration 15 RMS(Cart)= 0.00001208 RMS(Int)= 0.01018022 Iteration 16 RMS(Cart)= 0.00000740 RMS(Int)= 0.01018276 Iteration 17 RMS(Cart)= 0.00000453 RMS(Int)= 0.01018432 Iteration 18 RMS(Cart)= 0.00000278 RMS(Int)= 0.01018527 Iteration 19 RMS(Cart)= 0.00000170 RMS(Int)= 0.01018585 Iteration 20 RMS(Cart)= 0.00000104 RMS(Int)= 0.01018621 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01018643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186809 -0.984583 0.427174 2 6 0 -0.024217 -0.054534 1.365596 3 6 0 1.248420 0.054455 2.148291 4 6 0 2.159151 0.984663 1.870173 5 1 0 2.038769 1.665187 1.035242 6 1 0 3.060257 1.088768 2.464546 7 1 0 -1.123762 -1.088595 -0.108940 8 1 0 0.612661 -1.665054 0.157865 9 6 0 -1.132499 0.883086 1.772205 10 1 0 -1.350811 0.795447 2.841286 11 1 0 -0.838269 1.922446 1.598498 12 1 0 -2.049713 0.682183 1.216407 13 6 0 1.385542 -0.883186 3.320804 14 1 0 1.406720 -1.922579 2.979909 15 1 0 2.295892 -0.682950 3.888005 16 1 0 0.530455 -0.794755 3.998526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331189 0.000000 3 C 2.470167 1.498030 0.000000 4 C 3.385809 2.470146 1.331191 0.000000 5 H 3.513434 2.706008 2.111395 1.083843 0.000000 6 H 4.358108 3.468257 2.110113 1.084486 1.848948 7 H 1.084490 2.110104 3.468271 4.358074 4.346731 8 H 1.083844 2.111398 2.706048 3.513493 3.727476 9 C 2.488298 1.507565 2.548891 3.294674 3.348393 10 H 3.217351 2.158699 2.790217 3.646738 3.937955 11 H 3.201127 2.150668 2.854108 3.152423 2.942921 12 H 2.621338 2.160473 3.484269 4.270063 4.208895 13 C 3.294793 2.548906 1.507567 2.488304 3.484925 14 H 3.152082 2.853626 2.150653 3.201519 4.129562 15 H 4.269910 3.484301 2.160455 2.621312 3.703798 16 H 3.647610 2.790682 2.158703 3.216965 4.136107 6 7 8 9 10 6 H 0.000000 7 H 5.373059 0.000000 8 H 4.346842 1.848960 0.000000 9 C 4.254509 2.725125 3.484924 0.000000 10 H 4.436833 3.507848 4.136428 1.094658 0.000000 11 H 4.079652 3.473214 4.129258 1.094081 1.754237 12 H 5.275884 2.397829 3.703818 1.091125 1.772434 13 C 2.725151 4.254638 3.348559 3.443604 3.245824 14 H 3.473902 4.079198 2.942920 3.972146 3.874385 15 H 2.397806 5.275808 4.208532 4.322377 4.071820 16 H 3.507228 4.437798 3.938890 3.246086 2.721600 11 12 13 14 15 11 H 0.000000 12 H 1.775342 0.000000 13 C 3.972813 4.322019 0.000000 14 H 4.661812 4.673505 1.094074 0.000000 15 H 4.674708 5.280653 1.091122 1.775373 0.000000 16 H 3.875141 4.071707 1.094670 1.754255 1.772422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381748 2.6466985 2.4812155 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4063088508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.31D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001601 0.000029 -0.002628 Rot= 1.000000 -0.000001 -0.000003 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) = -234.694131253 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724023 0.000857994 -0.001074021 2 6 -0.001348704 -0.004214412 0.002139737 3 6 -0.001301000 0.004220380 0.002174838 4 6 0.000630931 -0.000860454 -0.001133192 5 1 0.000151487 -0.000051122 -0.000102482 6 1 0.000033477 -0.000060970 -0.000173910 7 1 0.000140637 0.000060260 -0.000108774 8 1 0.000023786 0.000050792 -0.000180602 9 6 0.000568547 0.001075462 -0.000648752 10 1 0.000201011 -0.000108830 -0.000049713 11 1 -0.000192748 0.000122151 0.000130227 12 1 0.000073185 0.000022031 -0.000091669 13 6 0.000322032 -0.001072465 -0.000801932 14 1 -0.000028611 -0.000121862 0.000230496 15 1 0.000048800 -0.000024060 -0.000105793 16 1 -0.000046852 0.000105104 -0.000204459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004220380 RMS 0.001093972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391795 RMS 0.000400895 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00250 0.00604 0.01140 0.01692 0.02879 Eigenvalues --- 0.03089 0.03591 0.03672 0.06062 0.07085 Eigenvalues --- 0.07109 0.07266 0.12493 0.14094 0.15122 Eigenvalues --- 0.15839 0.15989 0.15999 0.15999 0.16015 Eigenvalues --- 0.16237 0.16445 0.19489 0.20944 0.24935 Eigenvalues --- 0.25089 0.31445 0.32982 0.34036 0.34141 Eigenvalues --- 0.34439 0.34516 0.34611 0.34832 0.35207 Eigenvalues --- 0.35603 0.35770 0.35827 0.39435 0.57341 Eigenvalues --- 0.584471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.55001660D-04 EMin= 2.49507197D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03888596 RMS(Int)= 0.00046094 Iteration 2 RMS(Cart)= 0.00071129 RMS(Int)= 0.00008554 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008554 Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000823 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000901 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000953 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000986 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51558 0.00017 0.00000 -0.00019 -0.00019 2.51539 R2 2.04939 -0.00007 0.00000 -0.00023 -0.00023 2.04916 R3 2.04817 0.00003 0.00000 0.00013 0.00013 2.04830 R4 2.83087 -0.00007 0.00000 0.00127 0.00127 2.83214 R5 2.84889 0.00004 0.00000 -0.00024 -0.00024 2.84864 R6 2.51559 0.00017 0.00000 -0.00019 -0.00019 2.51539 R7 2.84889 0.00003 0.00000 -0.00028 -0.00028 2.84860 R8 2.04817 0.00003 0.00000 0.00012 0.00012 2.04829 R9 2.04938 -0.00007 0.00000 -0.00023 -0.00023 2.04915 R10 2.06860 -0.00008 0.00000 0.00007 0.00007 2.06868 R11 2.06751 0.00004 0.00000 -0.00022 -0.00022 2.06730 R12 2.06193 -0.00002 0.00000 0.00007 0.00007 2.06200 R13 2.06750 0.00004 0.00000 -0.00017 -0.00017 2.06733 R14 2.06192 -0.00002 0.00000 0.00006 0.00006 2.06198 R15 2.06863 -0.00008 0.00000 0.00009 0.00009 2.06871 A1 2.11884 0.00003 0.00000 0.00027 0.00027 2.11912 A2 2.12200 0.00007 0.00000 0.00118 0.00118 2.12318 A3 2.04230 -0.00010 0.00000 -0.00146 -0.00146 2.04085 A4 2.12107 -0.00009 0.00000 -0.00066 -0.00093 2.12014 A5 2.13515 0.00062 0.00000 0.00335 0.00308 2.13823 A6 2.02458 -0.00047 0.00000 0.00009 -0.00018 2.02440 A7 2.12104 -0.00009 0.00000 -0.00047 -0.00075 2.12029 A8 2.02460 -0.00047 0.00000 -0.00009 -0.00037 2.02423 A9 2.13515 0.00063 0.00000 0.00338 0.00310 2.13826 A10 2.12199 0.00007 0.00000 0.00123 0.00123 2.12322 A11 2.11886 0.00003 0.00000 0.00022 0.00022 2.11908 A12 2.04229 -0.00010 0.00000 -0.00145 -0.00145 2.04084 A13 1.93931 -0.00037 0.00000 -0.00211 -0.00211 1.93721 A14 1.92870 0.00043 0.00000 0.00081 0.00081 1.92951 A15 1.94558 -0.00008 0.00000 0.00033 0.00033 1.94591 A16 1.85954 -0.00006 0.00000 -0.00049 -0.00049 1.85905 A17 1.89135 0.00019 0.00000 0.00155 0.00155 1.89289 A18 1.89664 -0.00011 0.00000 -0.00008 -0.00008 1.89656 A19 1.92869 0.00043 0.00000 0.00087 0.00087 1.92956 A20 1.94556 -0.00008 0.00000 0.00044 0.00044 1.94600 A21 1.93930 -0.00037 0.00000 -0.00208 -0.00208 1.93723 A22 1.89670 -0.00011 0.00000 -0.00002 -0.00002 1.89668 A23 1.85956 -0.00006 0.00000 -0.00069 -0.00069 1.85887 A24 1.89132 0.00019 0.00000 0.00147 0.00147 1.89279 D1 3.09572 0.00066 0.00000 0.02265 0.02267 3.11839 D2 0.03135 -0.00038 0.00000 -0.02226 -0.02228 0.00906 D3 -0.05618 0.00038 0.00000 0.02271 0.02273 -0.03345 D4 -3.12055 -0.00066 0.00000 -0.02221 -0.02223 3.14041 D5 1.78023 -0.00139 0.00000 0.00000 0.00000 1.78024 D6 -1.43411 -0.00037 0.00000 0.04274 0.04270 -1.39141 D7 -1.43394 -0.00037 0.00000 0.04236 0.04232 -1.39163 D8 1.63490 0.00065 0.00000 0.08510 0.08501 1.71991 D9 2.12605 0.00045 0.00000 0.01820 0.01823 2.14428 D10 -2.09669 0.00042 0.00000 0.01678 0.01681 -2.07988 D11 0.01440 0.00052 0.00000 0.01746 0.01749 0.03189 D12 -0.94232 -0.00055 0.00000 -0.02435 -0.02438 -0.96670 D13 1.11813 -0.00057 0.00000 -0.02577 -0.02580 1.09233 D14 -3.05397 -0.00048 0.00000 -0.02509 -0.02512 -3.07909 D15 -0.05627 0.00038 0.00000 0.02277 0.02280 -0.03348 D16 3.09562 0.00066 0.00000 0.02244 0.02246 3.11808 D17 -3.12047 -0.00067 0.00000 -0.02254 -0.02256 3.14016 D18 0.03143 -0.00038 0.00000 -0.02287 -0.02290 0.00853 D19 1.11701 -0.00057 0.00000 -0.02543 -0.02546 1.09155 D20 -3.05504 -0.00048 0.00000 -0.02456 -0.02459 -3.07963 D21 -0.94345 -0.00055 0.00000 -0.02382 -0.02385 -0.96730 D22 -2.09798 0.00043 0.00000 0.01751 0.01754 -2.08044 D23 0.01316 0.00052 0.00000 0.01838 0.01841 0.03157 D24 2.12475 0.00045 0.00000 0.01912 0.01915 2.14389 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.097259 0.001800 NO RMS Displacement 0.038834 0.001200 NO Predicted change in Energy=-1.302538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190715 -0.999242 0.454770 2 6 0 -0.037459 -0.062225 1.387669 3 6 0 1.234757 0.062397 2.170002 4 6 0 2.136605 0.999286 1.885908 5 1 0 2.000612 1.687830 1.059916 6 1 0 3.046764 1.102172 2.466316 7 1 0 -1.119188 -1.102104 -0.095875 8 1 0 0.607865 -1.687774 0.203646 9 6 0 -1.134073 0.906069 1.751276 10 1 0 -1.372025 0.846527 2.818138 11 1 0 -0.816424 1.935367 1.560466 12 1 0 -2.044723 0.710575 1.182827 13 6 0 1.404932 -0.906095 3.312529 14 1 0 1.431088 -1.935410 2.942897 15 1 0 2.323323 -0.711151 3.868556 16 1 0 0.560445 -0.846222 4.006546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331086 0.000000 3 C 2.470034 1.498703 0.000000 4 C 3.385068 2.470142 1.331089 0.000000 5 H 3.519726 2.706261 2.112074 1.083906 0.000000 6 H 4.352416 3.468679 2.110048 1.084365 1.848078 7 H 1.084367 2.110068 3.468618 4.352411 4.341973 8 H 1.083914 2.112052 2.706039 3.519566 3.750686 9 C 2.490193 1.507437 2.549210 3.274774 3.303842 10 H 3.223021 2.157113 2.798259 3.633575 3.895358 11 H 3.197813 2.151050 2.843746 3.114890 2.871848 12 H 2.625050 2.160622 3.485633 4.249844 4.163516 13 C 3.274378 2.549057 1.507416 2.490194 3.486768 14 H 3.114070 2.843271 2.151080 3.198034 4.122845 15 H 4.249390 3.485570 2.160657 2.625138 3.707791 16 H 3.633561 2.798331 2.157123 3.222930 4.144651 6 7 8 9 10 6 H 0.000000 7 H 5.364588 0.000000 8 H 4.341855 1.848089 0.000000 9 C 4.246073 2.728543 3.486765 0.000000 10 H 4.440138 3.514621 4.144661 1.094697 0.000000 11 H 4.054503 3.472947 4.122707 1.093966 1.753854 12 H 5.265352 2.403643 3.707708 1.091163 1.773485 13 C 2.728521 4.245799 3.303255 3.488265 3.320782 14 H 3.473391 4.053695 2.870978 4.009241 3.951225 15 H 2.403702 5.265019 4.162710 4.364844 4.145520 16 H 3.514303 4.440326 3.895190 3.320867 2.830575 11 12 13 14 15 11 H 0.000000 12 H 1.775231 0.000000 13 C 4.009744 4.364558 0.000000 14 H 4.684585 4.709602 1.093984 0.000000 15 H 4.710557 5.321115 1.091152 1.775313 0.000000 16 H 3.951748 4.145348 1.094715 1.753767 1.773421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7395758 2.6750930 2.4510180 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3731782051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.33D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.007388 -0.002930 0.011923 Rot= 1.000000 0.000290 -0.000013 -0.000457 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694267063 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247019 0.000208914 -0.000402229 2 6 -0.000225811 -0.000588584 0.000470352 3 6 -0.000318891 0.000578986 0.000413997 4 6 0.000229380 -0.000201763 -0.000385434 5 1 -0.000021850 -0.000014689 0.000005680 6 1 0.000006140 -0.000044702 -0.000002614 7 1 -0.000007946 0.000035703 0.000002951 8 1 0.000001965 0.000018042 0.000019593 9 6 0.000095069 0.000007335 -0.000087182 10 1 -0.000029881 0.000001290 -0.000012938 11 1 -0.000019982 0.000021096 0.000027341 12 1 0.000005658 0.000008132 0.000009126 13 6 0.000014276 -0.000015923 -0.000090297 14 1 -0.000002135 -0.000003462 0.000022313 15 1 -0.000000077 -0.000011243 -0.000005114 16 1 0.000027066 0.000000868 0.000014456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588584 RMS 0.000192022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421550 RMS 0.000092939 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 18 out of 61 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= -1.36D-04 DEPred=-1.30D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 9.6547D-01 4.3070D-01 Trust test= 1.04D+00 RLast= 1.44D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00604 0.01078 0.01686 0.02879 Eigenvalues --- 0.03088 0.03590 0.03663 0.06061 0.07089 Eigenvalues --- 0.07117 0.07271 0.12514 0.14071 0.15127 Eigenvalues --- 0.15857 0.15990 0.15999 0.15999 0.16016 Eigenvalues --- 0.16257 0.16447 0.19540 0.21074 0.24982 Eigenvalues --- 0.25137 0.31445 0.32980 0.34035 0.34147 Eigenvalues --- 0.34439 0.34516 0.34616 0.34832 0.35206 Eigenvalues --- 0.35603 0.35772 0.35827 0.39467 0.57341 Eigenvalues --- 0.584451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31129072D-06 EMin= 2.49032167D-03 Quartic linear search produced a step of 0.08311. Iteration 1 RMS(Cart)= 0.00484392 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51539 0.00005 -0.00002 0.00014 0.00013 2.51551 R2 2.04916 0.00000 -0.00002 0.00002 0.00000 2.04916 R3 2.04830 -0.00002 0.00001 -0.00008 -0.00006 2.04824 R4 2.83214 -0.00005 0.00011 -0.00010 0.00000 2.83214 R5 2.84864 -0.00003 -0.00002 -0.00017 -0.00019 2.84845 R6 2.51539 0.00004 -0.00002 0.00012 0.00011 2.51550 R7 2.84860 -0.00002 -0.00002 -0.00014 -0.00016 2.84844 R8 2.04829 -0.00001 0.00001 -0.00006 -0.00005 2.04823 R9 2.04915 -0.00000 -0.00002 0.00001 -0.00000 2.04915 R10 2.06868 -0.00001 0.00001 0.00003 0.00003 2.06871 R11 2.06730 0.00001 -0.00002 -0.00000 -0.00002 2.06728 R12 2.06200 -0.00001 0.00001 -0.00003 -0.00002 2.06198 R13 2.06733 -0.00000 -0.00001 -0.00004 -0.00006 2.06727 R14 2.06198 -0.00001 0.00000 -0.00001 -0.00001 2.06197 R15 2.06871 -0.00001 0.00001 0.00001 0.00002 2.06873 A1 2.11912 -0.00003 0.00002 -0.00027 -0.00025 2.11887 A2 2.12318 -0.00001 0.00010 -0.00013 -0.00003 2.12315 A3 2.04085 0.00004 -0.00012 0.00040 0.00028 2.04112 A4 2.12014 -0.00011 -0.00008 -0.00065 -0.00075 2.11938 A5 2.13823 0.00005 0.00026 -0.00016 0.00007 2.13831 A6 2.02440 0.00007 -0.00001 0.00081 0.00078 2.02518 A7 2.12029 -0.00013 -0.00006 -0.00076 -0.00084 2.11944 A8 2.02423 0.00009 -0.00003 0.00094 0.00088 2.02511 A9 2.13826 0.00004 0.00026 -0.00018 0.00005 2.13831 A10 2.12322 -0.00001 0.00010 -0.00015 -0.00005 2.12317 A11 2.11908 -0.00003 0.00002 -0.00025 -0.00023 2.11885 A12 2.04084 0.00004 -0.00012 0.00040 0.00028 2.04112 A13 1.93721 0.00002 -0.00017 0.00026 0.00008 1.93729 A14 1.92951 0.00005 0.00007 0.00030 0.00037 1.92988 A15 1.94591 -0.00000 0.00003 -0.00015 -0.00012 1.94579 A16 1.85905 -0.00003 -0.00004 -0.00004 -0.00009 1.85896 A17 1.89289 -0.00002 0.00013 -0.00039 -0.00027 1.89263 A18 1.89656 -0.00002 -0.00001 0.00002 0.00001 1.89657 A19 1.92956 0.00003 0.00007 0.00019 0.00026 1.92982 A20 1.94600 -0.00000 0.00004 -0.00018 -0.00014 1.94585 A21 1.93723 0.00002 -0.00017 0.00029 0.00012 1.93734 A22 1.89668 -0.00002 -0.00000 -0.00006 -0.00006 1.89662 A23 1.85887 -0.00001 -0.00006 0.00008 0.00002 1.85889 A24 1.89279 -0.00002 0.00012 -0.00032 -0.00020 1.89259 D1 3.11839 0.00012 0.00188 0.00068 0.00256 3.12095 D2 0.00906 -0.00008 -0.00185 0.00052 -0.00133 0.00773 D3 -0.03345 0.00010 0.00189 0.00086 0.00275 -0.03070 D4 3.14041 -0.00010 -0.00185 0.00070 -0.00115 3.13927 D5 1.78024 -0.00042 0.00000 0.00000 0.00000 1.78024 D6 -1.39141 -0.00023 0.00355 -0.00001 0.00354 -1.38788 D7 -1.39163 -0.00023 0.00352 0.00013 0.00365 -1.38798 D8 1.71991 -0.00005 0.00707 0.00013 0.00719 1.72709 D9 2.14428 0.00007 0.00152 -0.00511 -0.00359 2.14069 D10 -2.07988 0.00008 0.00140 -0.00481 -0.00341 -2.08329 D11 0.03189 0.00009 0.00145 -0.00468 -0.00323 0.02866 D12 -0.96670 -0.00012 -0.00203 -0.00524 -0.00727 -0.97396 D13 1.09233 -0.00011 -0.00214 -0.00494 -0.00709 1.08524 D14 -3.07909 -0.00010 -0.00209 -0.00481 -0.00690 -3.08599 D15 -0.03348 0.00010 0.00189 0.00081 0.00271 -0.03077 D16 3.11808 0.00013 0.00187 0.00112 0.00299 3.12107 D17 3.14016 -0.00010 -0.00187 0.00080 -0.00108 3.13909 D18 0.00853 -0.00007 -0.00190 0.00111 -0.00079 0.00774 D19 1.09155 -0.00010 -0.00212 -0.00474 -0.00686 1.08469 D20 -3.07963 -0.00010 -0.00204 -0.00480 -0.00685 -3.08648 D21 -0.96730 -0.00011 -0.00198 -0.00513 -0.00712 -0.97442 D22 -2.08044 0.00009 0.00146 -0.00476 -0.00329 -2.08374 D23 0.03157 0.00008 0.00153 -0.00482 -0.00329 0.02828 D24 2.14389 0.00007 0.00159 -0.00515 -0.00356 2.14034 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.014047 0.001800 NO RMS Displacement 0.004843 0.001200 NO Predicted change in Energy=-1.412891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190602 -1.000385 0.457303 2 6 0 -0.038760 -0.062669 1.389827 3 6 0 1.233370 0.062782 2.172171 4 6 0 2.134152 1.000454 1.887021 5 1 0 1.995823 1.689881 1.062189 6 1 0 3.045705 1.102701 2.465345 7 1 0 -1.117984 -1.102770 -0.095268 8 1 0 0.607953 -1.689823 0.208746 9 6 0 -1.134743 0.907845 1.748970 10 1 0 -1.378799 0.847232 2.814410 11 1 0 -0.813771 1.936729 1.561587 12 1 0 -2.042801 0.715360 1.175394 13 6 0 1.407281 -0.907844 3.312207 14 1 0 1.429153 -1.936699 2.941109 15 1 0 2.329051 -0.715770 3.863619 16 1 0 0.566761 -0.847024 4.010957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331153 0.000000 3 C 2.469573 1.498705 0.000000 4 C 3.384071 2.469612 1.331146 0.000000 5 H 3.519072 2.705237 2.112071 1.083878 0.000000 6 H 4.350735 3.468250 2.109963 1.084363 1.848210 7 H 1.084368 2.109986 3.468235 4.350795 4.339862 8 H 1.083880 2.112065 2.705145 3.519017 3.751926 9 C 2.490210 1.507335 2.549742 3.273119 3.299043 10 H 3.222026 2.157096 2.802010 3.636531 3.894664 11 H 3.199128 2.151217 2.841703 3.110108 2.864289 12 H 2.624895 2.160438 3.486075 4.246720 4.156078 13 C 3.272961 2.549687 1.507329 2.490201 3.486708 14 H 3.109596 2.841344 2.151167 3.199218 4.123534 15 H 4.246486 3.486075 2.160476 2.624948 3.707587 16 H 3.636698 2.802176 2.157138 3.221955 4.144072 6 7 8 9 10 6 H 0.000000 7 H 5.362570 0.000000 8 H 4.339708 1.848219 0.000000 9 C 4.245858 2.728382 3.486711 0.000000 10 H 4.445599 3.512372 4.144070 1.094714 0.000000 11 H 4.050671 3.475093 4.123513 1.093955 1.753803 12 H 5.263735 2.403220 3.707534 1.091151 1.773319 13 C 2.728351 4.245686 3.298771 3.493182 3.330216 14 H 3.475276 4.050053 2.863761 4.010758 3.956124 15 H 2.403248 5.263516 4.155605 4.371010 4.158361 16 H 3.512194 4.445768 3.894716 3.330354 2.843841 11 12 13 14 15 11 H 0.000000 12 H 1.775219 0.000000 13 C 4.011152 4.370793 0.000000 14 H 4.683720 4.712285 1.093954 0.000000 15 H 4.713007 5.328018 1.091149 1.775249 0.000000 16 H 3.956584 4.158278 1.094726 1.753763 1.773302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7407044 2.6770866 2.4482851 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3699733117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.33D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000647 -0.000497 0.001086 Rot= 1.000000 0.000047 0.000006 -0.000079 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) = -234.694268523 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150341 0.000241269 -0.000284786 2 6 -0.000146217 -0.000451737 0.000295766 3 6 -0.000200032 0.000450692 0.000267506 4 6 0.000190293 -0.000241372 -0.000269323 5 1 -0.000005724 0.000000820 -0.000001107 6 1 -0.000001540 -0.000000298 0.000002172 7 1 0.000000363 0.000004028 0.000000112 8 1 0.000004065 0.000000615 0.000003040 9 6 0.000023724 -0.000021293 -0.000024568 10 1 -0.000009496 0.000005025 0.000003867 11 1 -0.000003757 0.000000867 0.000005631 12 1 -0.000008218 0.000001883 0.000009200 13 6 0.000004363 0.000015442 -0.000023715 14 1 0.000001425 -0.000000545 0.000003504 15 1 -0.000003354 -0.000000659 0.000008506 16 1 0.000003763 -0.000004737 0.000004194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451737 RMS 0.000141388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334463 RMS 0.000068131 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 18 out of 61 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= -1.46D-06 DEPred=-1.41D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 9.6547D-01 6.5780D-02 Trust test= 1.03D+00 RLast= 2.19D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00260 0.00605 0.01026 0.01686 0.02881 Eigenvalues --- 0.03075 0.03590 0.03666 0.06060 0.07089 Eigenvalues --- 0.07119 0.07267 0.12469 0.14050 0.15130 Eigenvalues --- 0.15861 0.15979 0.15999 0.16000 0.16019 Eigenvalues --- 0.16153 0.16440 0.19476 0.20858 0.24981 Eigenvalues --- 0.25133 0.31445 0.32978 0.34040 0.34152 Eigenvalues --- 0.34438 0.34517 0.34619 0.34832 0.35210 Eigenvalues --- 0.35603 0.35772 0.35827 0.39435 0.57343 Eigenvalues --- 0.584291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32963475D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96515 0.03485 Iteration 1 RMS(Cart)= 0.00026444 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51551 0.00001 -0.00000 0.00002 0.00002 2.51553 R2 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R3 2.04824 0.00000 0.00000 -0.00001 -0.00000 2.04823 R4 2.83214 0.00000 -0.00000 0.00003 0.00003 2.83217 R5 2.84845 -0.00001 0.00001 -0.00007 -0.00006 2.84839 R6 2.51550 0.00001 -0.00000 0.00003 0.00003 2.51553 R7 2.84844 -0.00001 0.00001 -0.00006 -0.00005 2.84839 R8 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R9 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R10 2.06871 0.00001 -0.00000 0.00002 0.00002 2.06873 R11 2.06728 -0.00000 0.00000 0.00000 0.00000 2.06728 R12 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R13 2.06727 -0.00000 0.00000 -0.00000 0.00000 2.06727 R14 2.06197 0.00000 0.00000 0.00000 0.00000 2.06198 R15 2.06873 -0.00000 -0.00000 0.00000 0.00000 2.06873 A1 2.11887 -0.00000 0.00001 -0.00004 -0.00003 2.11884 A2 2.12315 -0.00000 0.00000 -0.00003 -0.00003 2.12312 A3 2.04112 0.00001 -0.00001 0.00007 0.00006 2.04118 A4 2.11938 -0.00002 0.00003 -0.00012 -0.00009 2.11929 A5 2.13831 0.00001 -0.00000 0.00002 0.00002 2.13833 A6 2.02518 0.00001 -0.00003 0.00010 0.00007 2.02525 A7 2.11944 -0.00003 0.00003 -0.00015 -0.00012 2.11933 A8 2.02511 0.00002 -0.00003 0.00012 0.00009 2.02520 A9 2.13831 0.00001 -0.00000 0.00003 0.00003 2.13834 A10 2.12317 -0.00000 0.00000 -0.00004 -0.00003 2.12314 A11 2.11885 -0.00000 0.00001 -0.00003 -0.00002 2.11883 A12 2.04112 0.00000 -0.00001 0.00006 0.00005 2.04117 A13 1.93729 0.00001 -0.00000 0.00006 0.00006 1.93735 A14 1.92988 0.00000 -0.00001 0.00003 0.00002 1.92990 A15 1.94579 0.00001 0.00000 0.00008 0.00008 1.94587 A16 1.85896 -0.00001 0.00000 -0.00008 -0.00008 1.85889 A17 1.89263 -0.00001 0.00001 -0.00010 -0.00009 1.89254 A18 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A19 1.92982 0.00000 -0.00001 0.00004 0.00003 1.92984 A20 1.94585 0.00001 0.00001 0.00005 0.00005 1.94590 A21 1.93734 0.00001 -0.00000 0.00004 0.00004 1.93738 A22 1.89662 -0.00000 0.00000 -0.00001 -0.00001 1.89661 A23 1.85889 -0.00001 -0.00000 -0.00004 -0.00004 1.85885 A24 1.89259 -0.00001 0.00001 -0.00007 -0.00007 1.89252 D1 3.12095 0.00007 -0.00009 0.00024 0.00015 3.12110 D2 0.00773 -0.00006 0.00005 -0.00005 -0.00001 0.00772 D3 -0.03070 0.00006 -0.00010 0.00022 0.00012 -0.03057 D4 3.13927 -0.00006 0.00004 -0.00007 -0.00003 3.13923 D5 1.78024 -0.00033 -0.00000 0.00000 -0.00000 1.78024 D6 -1.38788 -0.00022 -0.00012 0.00023 0.00011 -1.38777 D7 -1.38798 -0.00022 -0.00013 0.00027 0.00014 -1.38784 D8 1.72709 -0.00010 -0.00025 0.00050 0.00025 1.72734 D9 2.14069 0.00006 0.00013 0.00027 0.00040 2.14108 D10 -2.08329 0.00006 0.00012 0.00023 0.00035 -2.08294 D11 0.02866 0.00006 0.00011 0.00030 0.00041 0.02907 D12 -0.97396 -0.00006 0.00025 0.00000 0.00025 -0.97371 D13 1.08524 -0.00006 0.00025 -0.00004 0.00021 1.08545 D14 -3.08599 -0.00006 0.00024 0.00003 0.00027 -3.08572 D15 -0.03077 0.00006 -0.00009 0.00020 0.00010 -0.03066 D16 3.12107 0.00006 -0.00010 0.00015 0.00004 3.12111 D17 3.13909 -0.00006 0.00004 -0.00005 -0.00001 3.13908 D18 0.00774 -0.00006 0.00003 -0.00010 -0.00007 0.00767 D19 1.08469 -0.00006 0.00024 0.00010 0.00034 1.08503 D20 -3.08648 -0.00006 0.00024 0.00013 0.00037 -3.08611 D21 -0.97442 -0.00006 0.00025 0.00010 0.00035 -0.97407 D22 -2.08374 0.00006 0.00011 0.00033 0.00044 -2.08329 D23 0.02828 0.00006 0.00011 0.00036 0.00048 0.02876 D24 2.14034 0.00006 0.00012 0.00033 0.00045 2.14079 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.245254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4987 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5073 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3311 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R11 R(9,11) 1.094 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(13,14) 1.094 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6474 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.9478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4316 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.516 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.034 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4352 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.0303 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.5161 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6488 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.4012 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.9475 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.9985 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.574 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4856 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5108 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4396 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6656 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.5704 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4892 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.0016 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6685 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5066 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.4374 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.8175 -DE/DX = 0.0001 ! ! D2 D(7,1,2,9) 0.4429 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) -1.7588 -DE/DX = 0.0001 ! ! D4 D(8,1,2,9) 179.8667 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) 102.0002 -DE/DX = -0.0003 ! ! D6 D(1,2,3,13) -79.5194 -DE/DX = -0.0002 ! ! D7 D(9,2,3,4) -79.5252 -DE/DX = -0.0002 ! ! D8 D(9,2,3,13) 98.9552 -DE/DX = -0.0001 ! ! D9 D(1,2,9,10) 122.6524 -DE/DX = 0.0001 ! ! D10 D(1,2,9,11) -119.3637 -DE/DX = 0.0001 ! ! D11 D(1,2,9,12) 1.6421 -DE/DX = 0.0001 ! ! D12 D(3,2,9,10) -55.8041 -DE/DX = -0.0001 ! ! D13 D(3,2,9,11) 62.1799 -DE/DX = -0.0001 ! ! D14 D(3,2,9,12) -176.8144 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) -1.7629 -DE/DX = 0.0001 ! ! D16 D(2,3,4,6) 178.824 -DE/DX = 0.0001 ! ! D17 D(13,3,4,5) 179.8564 -DE/DX = -0.0001 ! ! D18 D(13,3,4,6) 0.4434 -DE/DX = -0.0001 ! ! D19 D(2,3,13,14) 62.1483 -DE/DX = -0.0001 ! ! D20 D(2,3,13,15) -176.8422 -DE/DX = -0.0001 ! ! D21 D(2,3,13,16) -55.8301 -DE/DX = -0.0001 ! ! D22 D(4,3,13,14) -119.3893 -DE/DX = 0.0001 ! ! D23 D(4,3,13,15) 1.6202 -DE/DX = 0.0001 ! ! D24 D(4,3,13,16) 122.6323 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01871930 RMS(Int)= 0.01033495 Iteration 2 RMS(Cart)= 0.00033012 RMS(Int)= 0.01033427 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.01033427 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033427 Iteration 1 RMS(Cart)= 0.01148825 RMS(Int)= 0.00633883 Iteration 2 RMS(Cart)= 0.00704874 RMS(Int)= 0.00704996 Iteration 3 RMS(Cart)= 0.00432274 RMS(Int)= 0.00806039 Iteration 4 RMS(Cart)= 0.00265016 RMS(Int)= 0.00882470 Iteration 5 RMS(Cart)= 0.00162441 RMS(Int)= 0.00933370 Iteration 6 RMS(Cart)= 0.00099556 RMS(Int)= 0.00965831 Iteration 7 RMS(Cart)= 0.00061011 RMS(Int)= 0.00986149 Iteration 8 RMS(Cart)= 0.00037387 RMS(Int)= 0.00998749 Iteration 9 RMS(Cart)= 0.00022910 RMS(Int)= 0.01006524 Iteration 10 RMS(Cart)= 0.00014039 RMS(Int)= 0.01011307 Iteration 11 RMS(Cart)= 0.00008602 RMS(Int)= 0.01014246 Iteration 12 RMS(Cart)= 0.00005271 RMS(Int)= 0.01016049 Iteration 13 RMS(Cart)= 0.00003230 RMS(Int)= 0.01017155 Iteration 14 RMS(Cart)= 0.00001979 RMS(Int)= 0.01017834 Iteration 15 RMS(Cart)= 0.00001213 RMS(Int)= 0.01018249 Iteration 16 RMS(Cart)= 0.00000743 RMS(Int)= 0.01018504 Iteration 17 RMS(Cart)= 0.00000455 RMS(Int)= 0.01018660 Iteration 18 RMS(Cart)= 0.00000279 RMS(Int)= 0.01018756 Iteration 19 RMS(Cart)= 0.00000171 RMS(Int)= 0.01018814 Iteration 20 RMS(Cart)= 0.00000105 RMS(Int)= 0.01018850 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01018872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211666 -1.029183 0.484872 2 6 0 -0.032203 -0.058924 1.378565 3 6 0 1.240465 0.058995 2.161236 4 6 0 2.119031 1.029231 1.918227 5 1 0 1.970758 1.743011 1.116086 6 1 0 3.021751 1.135139 2.509622 7 1 0 -1.146713 -1.135139 -0.053958 8 1 0 0.571101 -1.742991 0.255406 9 6 0 -1.117078 0.928384 1.725380 10 1 0 -1.350236 0.895657 2.794522 11 1 0 -0.790531 1.949962 1.509591 12 1 0 -2.032656 0.728961 1.166284 13 6 0 1.420377 -0.928393 3.285826 14 1 0 1.465208 -1.949954 2.896958 15 1 0 2.332587 -0.729270 3.850504 16 1 0 0.571590 -0.895486 3.976466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331276 0.000000 3 C 2.470427 1.498720 0.000000 4 C 3.423992 2.470450 1.331274 0.000000 5 H 3.584197 2.706976 2.112244 1.083926 0.000000 6 H 4.386215 3.468676 2.110080 1.084374 1.848252 7 H 1.084379 2.110093 3.468668 4.386239 4.401293 8 H 1.083928 2.112236 2.706915 3.584170 3.853832 9 C 2.488112 1.507319 2.550257 3.243418 3.251090 10 H 3.214939 2.157167 2.795136 3.580719 3.816302 11 H 3.203192 2.151244 2.850498 3.079006 2.796854 12 H 2.621335 2.160472 3.485986 4.229904 4.130151 13 C 3.243311 2.550218 1.507318 2.488119 3.485268 14 H 3.078617 2.850220 2.151203 3.203271 4.130990 15 H 4.229733 3.485983 2.160491 2.621379 3.704070 16 H 3.580864 2.795262 2.157194 3.214881 4.135349 6 7 8 9 10 6 H 0.000000 7 H 5.394645 0.000000 8 H 4.401228 1.848263 0.000000 9 C 4.217544 2.724894 3.485257 0.000000 10 H 4.387800 3.504196 4.135348 1.094759 0.000000 11 H 4.024610 3.476981 4.130971 1.093993 1.753818 12 H 5.245623 2.397655 3.704024 1.091166 1.773314 13 C 2.724895 4.217446 3.250889 3.510169 3.353332 14 H 3.477162 4.024172 2.796436 4.040498 4.004338 15 H 2.397693 5.245481 4.129793 4.377688 4.161571 16 H 3.504048 4.387973 3.816352 3.353429 2.880729 11 12 13 14 15 11 H 0.000000 12 H 1.775269 0.000000 13 C 4.040799 4.377524 0.000000 14 H 4.714074 4.733590 1.093991 0.000000 15 H 4.734134 5.327928 1.091163 1.775293 0.000000 16 H 4.004675 4.161496 1.094763 1.753794 1.773303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7437790 2.7228799 2.4113832 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4195378740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.31D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001684 0.000000 -0.002749 Rot= 1.000000 -0.000001 -0.000001 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) = -234.694108372 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432985 0.000383086 -0.000745297 2 6 -0.000984094 -0.003161823 0.001988419 3 6 -0.001338271 0.003163790 0.001785079 4 6 0.000472870 -0.000385358 -0.000729952 5 1 0.000141293 -0.000045196 -0.000076301 6 1 0.000040214 -0.000058885 -0.000184740 7 1 0.000147249 0.000057478 -0.000117756 8 1 0.000004024 0.000047785 -0.000163368 9 6 0.000579414 0.000981162 -0.000751101 10 1 0.000199394 -0.000126949 -0.000072919 11 1 -0.000218459 0.000134885 0.000109135 12 1 0.000081088 0.000038998 -0.000100377 13 6 0.000406606 -0.000980369 -0.000854487 14 1 0.000005348 -0.000135332 0.000244927 15 1 0.000055096 -0.000038820 -0.000118180 16 1 -0.000024755 0.000125544 -0.000213084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163790 RMS 0.000864471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856465 RMS 0.000328984 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00605 0.01025 0.01690 0.02881 Eigenvalues --- 0.03075 0.03590 0.03666 0.06060 0.07089 Eigenvalues --- 0.07119 0.07267 0.12469 0.14051 0.15128 Eigenvalues --- 0.15860 0.15979 0.15999 0.16000 0.16018 Eigenvalues --- 0.16154 0.16440 0.19427 0.20833 0.24945 Eigenvalues --- 0.25097 0.31445 0.32975 0.34037 0.34140 Eigenvalues --- 0.34438 0.34517 0.34613 0.34832 0.35209 Eigenvalues --- 0.35603 0.35771 0.35827 0.39389 0.57343 Eigenvalues --- 0.584261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.99767389D-04 EMin= 2.60175094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04544574 RMS(Int)= 0.00063354 Iteration 2 RMS(Cart)= 0.00097773 RMS(Int)= 0.00011277 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011277 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000810 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000887 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000938 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000971 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51575 0.00025 0.00000 0.00035 0.00035 2.51609 R2 2.04918 -0.00007 0.00000 -0.00027 -0.00027 2.04891 R3 2.04833 0.00001 0.00000 -0.00003 -0.00003 2.04830 R4 2.83217 -0.00015 0.00000 0.00086 0.00086 2.83303 R5 2.84842 0.00002 0.00000 -0.00093 -0.00093 2.84749 R6 2.51574 0.00026 0.00000 0.00040 0.00040 2.51615 R7 2.84842 0.00003 0.00000 -0.00086 -0.00086 2.84756 R8 2.04832 0.00001 0.00000 -0.00002 -0.00002 2.04831 R9 2.04917 -0.00007 0.00000 -0.00026 -0.00026 2.04891 R10 2.06879 -0.00011 0.00000 0.00018 0.00018 2.06897 R11 2.06735 0.00004 0.00000 -0.00024 -0.00024 2.06711 R12 2.06200 -0.00002 0.00000 0.00004 0.00004 2.06205 R13 2.06734 0.00004 0.00000 -0.00024 -0.00024 2.06710 R14 2.06200 -0.00002 0.00000 0.00004 0.00004 2.06204 R15 2.06880 -0.00011 0.00000 0.00007 0.00007 2.06887 A1 2.11885 0.00003 0.00000 -0.00027 -0.00027 2.11858 A2 2.12318 0.00007 0.00000 0.00086 0.00086 2.12405 A3 2.04111 -0.00010 0.00000 -0.00059 -0.00059 2.04052 A4 2.12045 -0.00005 0.00000 -0.00231 -0.00267 2.11778 A5 2.13509 0.00041 0.00000 0.00264 0.00228 2.13737 A6 2.02582 -0.00031 0.00000 0.00247 0.00211 2.02794 A7 2.12048 -0.00005 0.00000 -0.00244 -0.00279 2.11769 A8 2.02577 -0.00031 0.00000 0.00256 0.00220 2.02798 A9 2.13510 0.00041 0.00000 0.00267 0.00231 2.13742 A10 2.12320 0.00007 0.00000 0.00086 0.00086 2.12406 A11 2.11884 0.00003 0.00000 -0.00023 -0.00023 2.11861 A12 2.04110 -0.00010 0.00000 -0.00062 -0.00062 2.04049 A13 1.93736 -0.00038 0.00000 -0.00161 -0.00161 1.93575 A14 1.92990 0.00046 0.00000 0.00165 0.00165 1.93155 A15 1.94584 -0.00008 0.00000 0.00078 0.00078 1.94663 A16 1.85889 -0.00005 0.00000 -0.00114 -0.00113 1.85775 A17 1.89254 0.00019 0.00000 0.00057 0.00057 1.89312 A18 1.89658 -0.00014 0.00000 -0.00035 -0.00035 1.89623 A19 1.92984 0.00046 0.00000 0.00175 0.00175 1.93159 A20 1.94587 -0.00008 0.00000 0.00055 0.00055 1.94643 A21 1.93740 -0.00038 0.00000 -0.00172 -0.00172 1.93568 A22 1.89663 -0.00015 0.00000 -0.00042 -0.00042 1.89620 A23 1.85885 -0.00005 0.00000 -0.00092 -0.00092 1.85792 A24 1.89253 0.00019 0.00000 0.00070 0.00070 1.89323 D1 3.10144 0.00058 0.00000 0.02777 0.02776 3.12920 D2 0.02736 -0.00029 0.00000 -0.02401 -0.02400 0.00336 D3 -0.05023 0.00031 0.00000 0.02803 0.02802 -0.02222 D4 -3.12432 -0.00056 0.00000 -0.02376 -0.02374 3.13513 D5 1.88495 -0.00086 0.00000 0.00000 0.00000 1.88496 D6 -1.32007 -0.00001 0.00000 0.04854 0.04850 -1.27157 D7 -1.32014 -0.00001 0.00000 0.04873 0.04869 -1.27145 D8 1.75802 0.00083 0.00000 0.09728 0.09719 1.85521 D9 2.12244 0.00036 0.00000 0.01719 0.01724 2.13968 D10 -2.10158 0.00035 0.00000 0.01582 0.01587 -2.08571 D11 0.01043 0.00043 0.00000 0.01703 0.01709 0.02752 D12 -0.95508 -0.00048 0.00000 -0.03179 -0.03184 -0.98692 D13 1.10409 -0.00048 0.00000 -0.03316 -0.03322 1.07087 D14 -3.06708 -0.00040 0.00000 -0.03195 -0.03200 -3.09908 D15 -0.05032 0.00031 0.00000 0.02803 0.02801 -0.02231 D16 3.10145 0.00059 0.00000 0.02715 0.02713 3.12858 D17 -3.12447 -0.00056 0.00000 -0.02356 -0.02355 3.13516 D18 0.02730 -0.00029 0.00000 -0.02444 -0.02443 0.00287 D19 1.10367 -0.00048 0.00000 -0.03198 -0.03203 1.07164 D20 -3.06746 -0.00040 0.00000 -0.03094 -0.03100 -3.09846 D21 -0.95544 -0.00047 0.00000 -0.03086 -0.03091 -0.98635 D22 -2.10193 0.00035 0.00000 0.01681 0.01686 -2.08507 D23 0.01012 0.00043 0.00000 0.01784 0.01790 0.02802 D24 2.12214 0.00036 0.00000 0.01793 0.01798 2.14013 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.105993 0.001800 NO RMS Displacement 0.045353 0.001200 NO Predicted change in Energy=-1.540522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217122 -1.043386 0.517497 2 6 0 -0.048571 -0.066020 1.405825 3 6 0 1.223525 0.065853 2.188073 4 6 0 2.092286 1.043271 1.937536 5 1 0 1.923870 1.766443 1.147894 6 1 0 3.006859 1.146522 2.510654 7 1 0 -1.141098 -1.146195 -0.040412 8 1 0 0.563463 -1.766658 0.311495 9 6 0 -1.118726 0.953275 1.699645 10 1 0 -1.379401 0.950734 2.763011 11 1 0 -0.764267 1.962357 1.470181 12 1 0 -2.024014 0.761588 1.121372 13 6 0 1.444182 -0.953325 3.275833 14 1 0 1.489741 -1.962410 2.856065 15 1 0 2.368467 -0.761063 3.823021 16 1 0 0.612591 -0.950987 3.987898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331459 0.000000 3 C 2.469149 1.499176 0.000000 4 C 3.421113 2.469111 1.331488 0.000000 5 H 3.588368 2.704620 2.112927 1.083918 0.000000 6 H 4.377491 3.467932 2.110021 1.084237 1.847778 7 H 1.084234 2.109976 3.467945 4.377306 4.391988 8 H 1.083914 2.112892 2.704685 3.588454 3.877250 9 C 2.489382 1.506826 2.551905 3.221069 3.197352 10 H 3.220208 2.155655 2.808699 3.569675 3.766375 11 H 3.200229 2.151901 2.839615 3.036945 2.714467 12 H 2.624397 2.160608 3.488324 4.205876 4.073846 13 C 3.221251 2.551969 1.506863 2.489472 3.486454 14 H 3.037579 2.840052 2.151961 3.200136 4.124398 15 H 4.206123 3.488265 2.160496 2.624300 3.707056 16 H 3.569404 2.808451 2.155591 3.220333 4.143610 6 7 8 9 10 6 H 0.000000 7 H 5.382382 0.000000 8 H 4.392391 1.847794 0.000000 9 C 4.208982 2.726917 3.486367 0.000000 10 H 4.397874 3.509000 4.143533 1.094854 0.000000 11 H 3.996193 3.476635 4.124436 1.093865 1.753049 12 H 5.233351 2.401858 3.707151 1.091188 1.773776 13 C 2.727052 4.209317 3.197573 3.562020 3.443987 14 H 3.476552 3.997137 2.714985 4.079538 4.089871 15 H 2.401819 5.233688 4.074319 4.428115 4.254455 16 H 3.509176 4.397819 3.766121 3.443803 3.014121 11 12 13 14 15 11 H 0.000000 12 H 1.774958 0.000000 13 C 4.079072 4.428432 0.000000 14 H 4.733395 4.772400 1.093862 0.000000 15 H 4.771467 5.376920 1.091184 1.774936 0.000000 16 H 4.089280 4.254594 1.094799 1.753116 1.773797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7511948 2.7543325 2.3788383 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4038619730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.26D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.008980 -0.003124 0.014464 Rot= 1.000000 0.000297 -0.000011 -0.000455 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694267641 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194186 -0.000129650 0.000221758 2 6 0.000324557 0.000109489 -0.000092276 3 6 -0.000061489 -0.000102497 -0.000328359 4 6 -0.000132051 0.000122459 0.000295770 5 1 0.000038474 0.000019568 0.000035267 6 1 0.000023332 0.000005376 -0.000047711 7 1 0.000023042 -0.000023383 -0.000030388 8 1 -0.000051774 -0.000022595 -0.000023410 9 6 -0.000124174 0.000112854 0.000116272 10 1 0.000029111 -0.000034310 -0.000072446 11 1 -0.000021324 0.000006545 -0.000044462 12 1 0.000063108 -0.000000210 -0.000057856 13 6 -0.000011355 -0.000068935 0.000128897 14 1 0.000036656 -0.000006551 0.000000567 15 1 0.000021877 -0.000009305 -0.000069777 16 1 0.000036196 0.000021146 -0.000031848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328359 RMS 0.000109267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261414 RMS 0.000076802 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 19 out of 61 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= -1.59D-04 DEPred=-1.54D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 9.6547D-01 4.9700D-01 Trust test= 1.03D+00 RLast= 1.66D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00605 0.00983 0.01684 0.02882 Eigenvalues --- 0.03074 0.03590 0.03662 0.06065 0.07087 Eigenvalues --- 0.07122 0.07264 0.12455 0.14044 0.15100 Eigenvalues --- 0.15877 0.15979 0.15999 0.16000 0.16026 Eigenvalues --- 0.16143 0.16438 0.19587 0.20865 0.24986 Eigenvalues --- 0.25140 0.31445 0.32984 0.34033 0.34157 Eigenvalues --- 0.34438 0.34517 0.34625 0.34832 0.35207 Eigenvalues --- 0.35603 0.35776 0.35827 0.39496 0.57343 Eigenvalues --- 0.584221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.79514676D-06 EMin= 2.58988752D-03 Quartic linear search produced a step of 0.07579. Iteration 1 RMS(Cart)= 0.00465471 RMS(Int)= 0.00001335 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51609 0.00004 0.00003 0.00008 0.00010 2.51620 R2 2.04891 -0.00000 -0.00002 -0.00002 -0.00004 2.04886 R3 2.04830 -0.00002 -0.00000 -0.00000 -0.00001 2.04829 R4 2.83303 -0.00005 0.00007 -0.00052 -0.00045 2.83258 R5 2.84749 0.00008 -0.00007 0.00045 0.00038 2.84787 R6 2.51615 0.00001 0.00003 0.00001 0.00004 2.51619 R7 2.84756 0.00008 -0.00007 0.00041 0.00034 2.84790 R8 2.04831 -0.00002 -0.00000 -0.00001 -0.00001 2.04829 R9 2.04891 -0.00000 -0.00002 -0.00003 -0.00005 2.04886 R10 2.06897 -0.00008 0.00001 -0.00019 -0.00018 2.06880 R11 2.06711 0.00001 -0.00002 -0.00001 -0.00002 2.06708 R12 2.06205 -0.00002 0.00000 -0.00008 -0.00008 2.06196 R13 2.06710 0.00001 -0.00002 -0.00001 -0.00003 2.06707 R14 2.06204 -0.00002 0.00000 -0.00007 -0.00007 2.06197 R15 2.06887 -0.00005 0.00001 -0.00010 -0.00009 2.06878 A1 2.11858 0.00002 -0.00002 0.00015 0.00013 2.11870 A2 2.12405 0.00005 0.00007 0.00037 0.00043 2.12448 A3 2.04052 -0.00007 -0.00004 -0.00051 -0.00056 2.03997 A4 2.11778 0.00014 -0.00020 0.00050 0.00027 2.11805 A5 2.13737 -0.00018 0.00017 -0.00100 -0.00086 2.13651 A6 2.02794 0.00004 0.00016 0.00050 0.00063 2.02856 A7 2.11769 0.00014 -0.00021 0.00054 0.00030 2.11798 A8 2.02798 0.00005 0.00017 0.00051 0.00065 2.02862 A9 2.13742 -0.00019 0.00018 -0.00104 -0.00090 2.13652 A10 2.12406 0.00005 0.00006 0.00034 0.00041 2.12446 A11 2.11861 0.00001 -0.00002 0.00011 0.00009 2.11870 A12 2.04049 -0.00006 -0.00005 -0.00045 -0.00050 2.03999 A13 1.93575 -0.00002 -0.00012 0.00009 -0.00003 1.93572 A14 1.93155 0.00003 0.00013 0.00015 0.00027 1.93182 A15 1.94663 -0.00008 0.00006 -0.00076 -0.00070 1.94593 A16 1.85775 0.00004 -0.00009 0.00057 0.00049 1.85824 A17 1.89312 0.00006 0.00004 0.00032 0.00036 1.89348 A18 1.89623 -0.00002 -0.00003 -0.00031 -0.00034 1.89590 A19 1.93159 0.00002 0.00013 0.00006 0.00019 1.93178 A20 1.94643 -0.00006 0.00004 -0.00059 -0.00054 1.94588 A21 1.93568 0.00000 -0.00013 0.00021 0.00008 1.93576 A22 1.89620 -0.00002 -0.00003 -0.00029 -0.00032 1.89588 A23 1.85792 0.00002 -0.00007 0.00040 0.00033 1.85826 A24 1.89323 0.00004 0.00005 0.00024 0.00029 1.89352 D1 3.12920 -0.00001 0.00210 0.00049 0.00259 3.13180 D2 0.00336 0.00005 -0.00182 0.00044 -0.00138 0.00198 D3 -0.02222 -0.00002 0.00212 0.00076 0.00288 -0.01933 D4 3.13513 0.00004 -0.00180 0.00071 -0.00109 3.13404 D5 1.88496 0.00026 0.00000 0.00000 0.00000 1.88496 D6 -1.27157 0.00021 0.00368 0.00018 0.00386 -1.26771 D7 -1.27145 0.00020 0.00369 0.00004 0.00373 -1.26772 D8 1.85521 0.00015 0.00737 0.00022 0.00758 1.86280 D9 2.13968 -0.00005 0.00131 -0.00427 -0.00296 2.13672 D10 -2.08571 -0.00000 0.00120 -0.00341 -0.00220 -2.08791 D11 0.02752 -0.00006 0.00130 -0.00422 -0.00292 0.02460 D12 -0.98692 0.00000 -0.00241 -0.00432 -0.00674 -0.99366 D13 1.07087 0.00005 -0.00252 -0.00346 -0.00598 1.06489 D14 -3.09908 -0.00001 -0.00243 -0.00427 -0.00670 -3.10578 D15 -0.02231 -0.00001 0.00212 0.00103 0.00315 -0.01917 D16 3.12858 0.00001 0.00206 0.00108 0.00314 3.13172 D17 3.13516 0.00004 -0.00178 0.00082 -0.00096 3.13420 D18 0.00287 0.00006 -0.00185 0.00087 -0.00097 0.00190 D19 1.07164 0.00004 -0.00243 -0.00369 -0.00612 1.06552 D20 -3.09846 -0.00001 -0.00235 -0.00442 -0.00677 -3.10523 D21 -0.98635 0.00001 -0.00234 -0.00436 -0.00671 -0.99306 D22 -2.08507 -0.00001 0.00128 -0.00349 -0.00221 -2.08728 D23 0.02802 -0.00006 0.00136 -0.00422 -0.00286 0.02516 D24 2.14013 -0.00005 0.00136 -0.00416 -0.00280 2.13733 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.014429 0.001800 NO RMS Displacement 0.004655 0.001200 NO Predicted change in Energy=-1.652816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217963 -1.044380 0.520109 2 6 0 -0.049767 -0.066573 1.408101 3 6 0 1.222011 0.066513 2.190199 4 6 0 2.090358 1.044292 1.939517 5 1 0 1.920734 1.769038 1.151588 6 1 0 3.006147 1.146547 2.510820 7 1 0 -1.141004 -1.146535 -0.039419 8 1 0 0.561711 -1.769128 0.315869 9 6 0 -1.119447 0.954855 1.697237 10 1 0 -1.385705 0.951864 2.759122 11 1 0 -0.762170 1.963424 1.469955 12 1 0 -2.021709 0.764995 1.113736 13 6 0 1.446635 -0.954817 3.275375 14 1 0 1.488885 -1.963349 2.853971 15 1 0 2.374204 -0.764541 3.817602 16 1 0 0.618867 -0.952206 3.991804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331513 0.000000 3 C 2.469172 1.498936 0.000000 4 C 3.421347 2.469121 1.331510 0.000000 5 H 3.590002 2.705206 2.113177 1.083910 0.000000 6 H 4.376983 3.467890 2.110074 1.084211 1.847466 7 H 1.084211 2.110079 3.467928 4.376941 4.392414 8 H 1.083911 2.113189 2.705307 3.590031 3.881235 9 C 2.489025 1.507027 2.552369 3.220178 3.194264 10 H 3.218974 2.155737 2.812064 3.572578 3.766228 11 H 3.200821 2.152261 2.837956 3.033514 2.708711 12 H 2.622925 2.160257 3.488319 4.203452 4.068462 13 C 3.220310 2.552432 1.507043 2.489043 3.486348 14 H 3.033932 2.838266 2.152245 3.200610 4.124963 15 H 4.203700 3.488336 2.160241 2.622909 3.705710 16 H 3.572317 2.811928 2.155772 3.219188 4.143290 6 7 8 9 10 6 H 0.000000 7 H 5.381525 0.000000 8 H 4.392521 1.847455 0.000000 9 C 4.209416 2.726221 3.486338 0.000000 10 H 4.403172 3.506421 4.143152 1.094761 0.000000 11 H 3.993858 3.477581 4.125107 1.093853 1.753283 12 H 5.232280 2.399866 3.705729 1.091145 1.773898 13 C 2.726235 4.209571 3.194505 3.566811 3.453129 14 H 3.477254 3.994397 2.709121 4.081341 4.095208 15 H 2.399852 5.232516 4.068963 4.433719 4.266537 16 H 3.506734 4.402916 3.766049 3.453065 3.027094 11 12 13 14 15 11 H 0.000000 12 H 1.774700 0.000000 13 C 4.080991 4.433942 0.000000 14 H 4.733106 4.774573 1.093848 0.000000 15 H 4.773896 5.382789 1.091146 1.774688 0.000000 16 H 4.094861 4.266696 1.094750 1.753284 1.773914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7536775 2.7555554 2.3755834 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3931021670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000751 -0.000355 0.001254 Rot= 1.000000 0.000038 0.000003 -0.000063 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) = -234.694269426 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166727 -0.000221823 0.000310042 2 6 0.000189536 0.000432568 -0.000324889 3 6 0.000199033 -0.000438084 -0.000313423 4 6 -0.000198504 0.000230630 0.000295491 5 1 0.000008141 0.000002325 0.000008521 6 1 0.000005624 0.000001695 0.000000934 7 1 -0.000006472 -0.000003657 -0.000003042 8 1 -0.000015563 -0.000005065 0.000000504 9 6 -0.000053859 0.000015154 0.000046710 10 1 0.000008940 -0.000000833 -0.000021519 11 1 0.000004296 -0.000008712 -0.000016247 12 1 0.000003555 -0.000003254 -0.000011461 13 6 -0.000007603 -0.000008057 0.000055863 14 1 0.000007989 0.000003318 -0.000008283 15 1 0.000006663 0.000001795 -0.000007425 16 1 0.000014950 0.000001999 -0.000011775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438084 RMS 0.000145926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357666 RMS 0.000074256 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 19 out of 61 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= -1.78D-06 DEPred=-1.65D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 9.6547D-01 6.2136D-02 Trust test= 1.08D+00 RLast= 2.07D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00603 0.00953 0.01684 0.02883 Eigenvalues --- 0.03070 0.03591 0.03672 0.06021 0.07069 Eigenvalues --- 0.07107 0.07262 0.12331 0.14055 0.15046 Eigenvalues --- 0.15826 0.15944 0.15996 0.15999 0.16005 Eigenvalues --- 0.16111 0.16438 0.18692 0.20868 0.24986 Eigenvalues --- 0.25143 0.31444 0.32976 0.33999 0.34156 Eigenvalues --- 0.34433 0.34495 0.34584 0.34832 0.35208 Eigenvalues --- 0.35603 0.35743 0.35827 0.39191 0.57352 Eigenvalues --- 0.584431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.30712587D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97619 0.02381 Iteration 1 RMS(Cart)= 0.00047392 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51620 -0.00001 -0.00000 -0.00001 -0.00002 2.51618 R2 2.04886 0.00001 0.00000 0.00001 0.00001 2.04887 R3 2.04829 -0.00001 0.00000 -0.00001 -0.00001 2.04828 R4 2.83258 0.00002 0.00001 -0.00006 -0.00005 2.83253 R5 2.84787 0.00003 -0.00001 0.00015 0.00014 2.84801 R6 2.51619 -0.00001 -0.00000 -0.00000 -0.00001 2.51618 R7 2.84790 0.00003 -0.00001 0.00014 0.00013 2.84803 R8 2.04829 -0.00001 0.00000 -0.00001 -0.00001 2.04828 R9 2.04886 0.00001 0.00000 0.00001 0.00001 2.04887 R10 2.06880 -0.00002 0.00000 -0.00008 -0.00008 2.06872 R11 2.06708 -0.00000 0.00000 -0.00000 -0.00000 2.06708 R12 2.06196 0.00000 0.00000 0.00000 0.00000 2.06197 R13 2.06707 0.00000 0.00000 0.00001 0.00001 2.06708 R14 2.06197 0.00000 0.00000 -0.00000 -0.00000 2.06197 R15 2.06878 -0.00002 0.00000 -0.00006 -0.00006 2.06872 A1 2.11870 -0.00001 -0.00000 -0.00002 -0.00003 2.11868 A2 2.12448 0.00001 -0.00001 0.00013 0.00012 2.12460 A3 2.03997 -0.00001 0.00001 -0.00010 -0.00009 2.03988 A4 2.11805 0.00004 -0.00001 0.00019 0.00018 2.11824 A5 2.13651 -0.00006 0.00002 -0.00027 -0.00025 2.13627 A6 2.02856 0.00001 -0.00001 0.00008 0.00007 2.02863 A7 2.11798 0.00005 -0.00001 0.00021 0.00021 2.11819 A8 2.02862 0.00001 -0.00002 0.00006 0.00005 2.02867 A9 2.13652 -0.00006 0.00002 -0.00028 -0.00025 2.13627 A10 2.12446 0.00001 -0.00001 0.00013 0.00012 2.12458 A11 2.11870 -0.00001 -0.00000 -0.00003 -0.00003 2.11867 A12 2.03999 -0.00001 0.00001 -0.00010 -0.00008 2.03990 A13 1.93572 0.00000 0.00000 0.00005 0.00005 1.93577 A14 1.93182 -0.00002 -0.00001 -0.00011 -0.00012 1.93170 A15 1.94593 -0.00001 0.00002 -0.00012 -0.00010 1.94582 A16 1.85824 0.00001 -0.00001 0.00013 0.00012 1.85835 A17 1.89348 0.00001 -0.00001 0.00015 0.00014 1.89362 A18 1.89590 0.00000 0.00001 -0.00008 -0.00007 1.89582 A19 1.93178 -0.00001 -0.00000 -0.00008 -0.00008 1.93170 A20 1.94588 -0.00001 0.00001 -0.00009 -0.00008 1.94580 A21 1.93576 0.00001 -0.00000 0.00006 0.00006 1.93581 A22 1.89588 0.00000 0.00001 -0.00006 -0.00006 1.89583 A23 1.85826 0.00001 -0.00001 0.00008 0.00008 1.85833 A24 1.89352 0.00001 -0.00001 0.00010 0.00010 1.89362 D1 3.13180 -0.00007 -0.00006 0.00017 0.00011 3.13190 D2 0.00198 0.00007 0.00003 -0.00020 -0.00017 0.00181 D3 -0.01933 -0.00006 -0.00007 0.00037 0.00030 -0.01903 D4 3.13404 0.00007 0.00003 0.00000 0.00003 3.13407 D5 1.88496 0.00036 -0.00000 0.00000 -0.00000 1.88496 D6 -1.26771 0.00023 -0.00009 0.00034 0.00024 -1.26747 D7 -1.26772 0.00023 -0.00009 0.00034 0.00025 -1.26746 D8 1.86280 0.00011 -0.00018 0.00068 0.00050 1.86330 D9 2.13672 -0.00006 0.00007 0.00069 0.00076 2.13748 D10 -2.08791 -0.00005 0.00005 0.00081 0.00086 -2.08705 D11 0.02460 -0.00007 0.00007 0.00054 0.00061 0.02521 D12 -0.99366 0.00007 0.00016 0.00034 0.00050 -0.99316 D13 1.06489 0.00007 0.00014 0.00046 0.00060 1.06549 D14 -3.10578 0.00006 0.00016 0.00019 0.00035 -3.10543 D15 -0.01917 -0.00006 -0.00007 0.00030 0.00022 -0.01894 D16 3.13172 -0.00007 -0.00007 0.00021 0.00014 3.13186 D17 3.13420 0.00007 0.00002 -0.00006 -0.00004 3.13416 D18 0.00190 0.00007 0.00002 -0.00015 -0.00012 0.00178 D19 1.06552 0.00007 0.00015 0.00004 0.00018 1.06570 D20 -3.10523 0.00006 0.00016 -0.00016 0.00000 -3.10523 D21 -0.99306 0.00006 0.00016 -0.00005 0.00011 -0.99295 D22 -2.08728 -0.00006 0.00005 0.00038 0.00044 -2.08684 D23 0.02516 -0.00007 0.00007 0.00018 0.00025 0.02541 D24 2.13733 -0.00006 0.00007 0.00029 0.00036 2.13769 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.534105D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218159 -1.044360 0.520209 2 6 0 -0.049824 -0.066615 1.408232 3 6 0 1.221916 0.066580 2.190322 4 6 0 2.090352 1.044325 1.939831 5 1 0 1.920881 1.769321 1.152105 6 1 0 3.006130 1.146376 2.511196 7 1 0 -1.141241 -1.146355 -0.039292 8 1 0 0.561275 -1.769356 0.315969 9 6 0 -1.119571 0.954944 1.697046 10 1 0 -1.385573 0.952618 2.758955 11 1 0 -0.762365 1.963345 1.468918 12 1 0 -2.021872 0.764642 1.113745 13 6 0 1.446842 -0.954928 3.275363 14 1 0 1.489487 -1.963330 2.853679 15 1 0 2.374404 -0.764451 3.817530 16 1 0 0.619104 -0.952757 3.991781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331505 0.000000 3 C 2.469267 1.498909 0.000000 4 C 3.421572 2.469238 1.331507 0.000000 5 H 3.590486 2.705539 2.113238 1.083906 0.000000 6 H 4.377144 3.467958 2.110056 1.084215 1.847418 7 H 1.084217 2.110060 3.467982 4.377122 4.392857 8 H 1.083905 2.113245 2.705606 3.590516 3.881995 9 C 2.488917 1.507101 2.552464 3.220332 3.194452 10 H 3.219124 2.155809 2.812011 3.572314 3.765848 11 H 3.200390 2.152239 2.838223 3.033866 2.708842 12 H 2.622624 2.160251 3.488333 4.203691 4.068925 13 C 3.220419 2.552506 1.507111 2.488928 3.486326 14 H 3.034079 2.838366 2.152248 3.200335 4.124820 15 H 4.203814 3.488348 2.160243 2.622616 3.705425 16 H 3.572283 2.812017 2.155849 3.219224 4.143440 6 7 8 9 10 6 H 0.000000 7 H 5.381662 0.000000 8 H 4.392929 1.847404 0.000000 9 C 4.209619 2.725949 3.486320 0.000000 10 H 4.402951 3.506504 4.143373 1.094721 0.000000 11 H 3.994412 3.476849 4.124847 1.093851 1.753326 12 H 5.232532 2.399357 3.705433 1.091147 1.773958 13 C 2.725951 4.209721 3.194610 3.567236 3.453691 14 H 3.476747 3.994678 2.709091 4.081826 4.096058 15 H 2.399343 5.232656 4.069177 4.434031 4.266888 16 H 3.506620 4.402936 3.765869 3.453711 3.028043 11 12 13 14 15 11 H 0.000000 12 H 1.774653 0.000000 13 C 4.081685 4.434127 0.000000 14 H 4.733621 4.774813 1.093851 0.000000 15 H 4.774533 5.382919 1.091145 1.774654 0.000000 16 H 4.095966 4.267001 1.094719 1.753311 1.773951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7541325 2.7553743 2.3751738 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3892103953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000031 0.000055 0.000088 Rot= 1.000000 -0.000006 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) = -234.694269478 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163145 -0.000251436 0.000314424 2 6 0.000148893 0.000481546 -0.000334117 3 6 0.000228683 -0.000483591 -0.000281351 4 6 -0.000207153 0.000252828 0.000287722 5 1 0.000001421 -0.000001206 0.000000451 6 1 0.000000484 0.000000128 0.000002201 7 1 -0.000004065 -0.000001252 0.000002182 8 1 -0.000002864 0.000000025 0.000000032 9 6 -0.000010783 0.000001186 0.000011775 10 1 0.000000526 0.000000641 -0.000005050 11 1 0.000001921 -0.000000743 -0.000004137 12 1 0.000001120 -0.000002412 -0.000001172 13 6 -0.000002727 -0.000000652 0.000011887 14 1 0.000001413 0.000000993 -0.000002352 15 1 0.000001324 0.000002142 -0.000001580 16 1 0.000004950 0.000001804 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483591 RMS 0.000152060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362661 RMS 0.000073591 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.28D-08 DEPred=-4.53D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.96D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00276 0.00592 0.00981 0.01684 0.02886 Eigenvalues --- 0.03119 0.03587 0.03661 0.05907 0.06987 Eigenvalues --- 0.07106 0.07263 0.12057 0.14050 0.14855 Eigenvalues --- 0.15223 0.15958 0.15993 0.15999 0.16001 Eigenvalues --- 0.16165 0.16443 0.18037 0.20923 0.24984 Eigenvalues --- 0.25158 0.31438 0.32314 0.33823 0.34104 Eigenvalues --- 0.34372 0.34444 0.34538 0.34832 0.35209 Eigenvalues --- 0.35568 0.35604 0.35827 0.37839 0.57356 Eigenvalues --- 0.584271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.16667598D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08478 -0.09140 0.00662 Iteration 1 RMS(Cart)= 0.00010120 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51618 -0.00000 -0.00000 -0.00001 -0.00001 2.51617 R2 2.04887 0.00000 0.00000 0.00001 0.00001 2.04888 R3 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R4 2.83253 0.00001 -0.00000 0.00002 0.00002 2.83254 R5 2.84801 0.00000 0.00001 0.00002 0.00003 2.84804 R6 2.51618 -0.00000 -0.00000 -0.00001 -0.00001 2.51617 R7 2.84803 0.00000 0.00001 0.00002 0.00003 2.84806 R8 2.04828 -0.00000 -0.00000 -0.00000 -0.00000 2.04828 R9 2.04887 0.00000 0.00000 0.00000 0.00001 2.04888 R10 2.06872 -0.00001 -0.00001 -0.00002 -0.00002 2.06870 R11 2.06708 0.00000 -0.00000 0.00001 0.00000 2.06708 R12 2.06197 -0.00000 0.00000 -0.00000 -0.00000 2.06197 R13 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 R14 2.06197 0.00000 0.00000 -0.00000 -0.00000 2.06196 R15 2.06872 -0.00000 -0.00000 -0.00001 -0.00002 2.06870 A1 2.11868 -0.00000 -0.00000 -0.00002 -0.00003 2.11865 A2 2.12460 0.00000 0.00001 0.00003 0.00004 2.12463 A3 2.03988 0.00000 -0.00000 -0.00001 -0.00001 2.03987 A4 2.11824 0.00001 0.00001 0.00004 0.00006 2.11829 A5 2.13627 -0.00001 -0.00002 -0.00004 -0.00005 2.13621 A6 2.02863 0.00000 0.00000 -0.00000 -0.00000 2.02863 A7 2.11819 0.00001 0.00002 0.00004 0.00005 2.11825 A8 2.02867 0.00000 -0.00000 0.00000 0.00000 2.02868 A9 2.13627 -0.00001 -0.00002 -0.00004 -0.00006 2.13621 A10 2.12458 0.00000 0.00001 0.00003 0.00004 2.12461 A11 2.11867 -0.00000 -0.00000 -0.00002 -0.00003 2.11864 A12 2.03990 0.00000 -0.00000 -0.00000 -0.00001 2.03990 A13 1.93577 0.00000 0.00000 0.00003 0.00003 1.93580 A14 1.93170 -0.00000 -0.00001 -0.00003 -0.00004 1.93166 A15 1.94582 -0.00000 -0.00000 -0.00004 -0.00004 1.94578 A16 1.85835 0.00000 0.00001 0.00003 0.00003 1.85839 A17 1.89362 0.00000 0.00001 0.00002 0.00003 1.89365 A18 1.89582 0.00000 -0.00000 -0.00001 -0.00001 1.89581 A19 1.93170 -0.00000 -0.00001 -0.00002 -0.00003 1.93167 A20 1.94580 -0.00000 -0.00000 -0.00003 -0.00003 1.94577 A21 1.93581 0.00000 0.00000 0.00002 0.00003 1.93584 A22 1.89583 0.00000 -0.00000 -0.00000 -0.00000 1.89582 A23 1.85833 0.00000 0.00000 0.00003 0.00003 1.85837 A24 1.89362 0.00000 0.00001 0.00001 0.00001 1.89363 D1 3.13190 -0.00007 -0.00001 -0.00008 -0.00009 3.13182 D2 0.00181 0.00007 -0.00000 -0.00004 -0.00004 0.00177 D3 -0.01903 -0.00007 0.00001 -0.00005 -0.00005 -0.01908 D4 3.13407 0.00007 0.00001 -0.00001 -0.00000 3.13406 D5 1.88496 0.00036 -0.00000 0.00000 -0.00000 1.88496 D6 -1.26747 0.00023 -0.00000 -0.00004 -0.00005 -1.26752 D7 -1.26746 0.00023 -0.00000 -0.00004 -0.00004 -1.26751 D8 1.86330 0.00011 -0.00001 -0.00008 -0.00009 1.86320 D9 2.13748 -0.00006 0.00008 0.00002 0.00010 2.13759 D10 -2.08705 -0.00006 0.00009 0.00006 0.00014 -2.08691 D11 0.02521 -0.00007 0.00007 0.00001 0.00008 0.02529 D12 -0.99316 0.00007 0.00009 0.00006 0.00015 -0.99301 D13 1.06549 0.00007 0.00009 0.00009 0.00018 1.06567 D14 -3.10543 0.00006 0.00007 0.00005 0.00012 -3.10531 D15 -0.01894 -0.00007 -0.00000 -0.00005 -0.00005 -0.01899 D16 3.13186 -0.00007 -0.00001 -0.00007 -0.00008 3.13178 D17 3.13416 0.00007 0.00000 -0.00000 0.00000 3.13416 D18 0.00178 0.00007 -0.00000 -0.00002 -0.00003 0.00175 D19 1.06570 0.00007 0.00006 -0.00006 -0.00000 1.06570 D20 -3.10523 0.00006 0.00004 -0.00009 -0.00005 -3.10527 D21 -0.99295 0.00006 0.00005 -0.00009 -0.00004 -0.99298 D22 -2.08684 -0.00006 0.00005 -0.00010 -0.00005 -2.08689 D23 0.02541 -0.00007 0.00004 -0.00014 -0.00010 0.02532 D24 2.13769 -0.00007 0.00005 -0.00013 -0.00009 2.13760 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.302696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4989 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5071 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3315 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5071 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0939 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3912 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7304 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.8764 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.366 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.399 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2319 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3635 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.2344 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.3991 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7294 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3908 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.8779 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.9114 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.6783 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4759 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4967 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6226 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.6782 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4861 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.914 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6228 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.4747 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.4963 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4448 -DE/DX = -0.0001 ! ! D2 D(7,1,2,9) 0.1039 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) -1.0904 -DE/DX = -0.0001 ! ! D4 D(8,1,2,9) 179.5688 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 108.0001 -DE/DX = 0.0004 ! ! D6 D(1,2,3,13) -72.6206 -DE/DX = 0.0002 ! ! D7 D(9,2,3,4) -72.6203 -DE/DX = 0.0002 ! ! D8 D(9,2,3,13) 106.759 -DE/DX = 0.0001 ! ! D9 D(1,2,9,10) 122.4687 -DE/DX = -0.0001 ! ! D10 D(1,2,9,11) -119.5794 -DE/DX = -0.0001 ! ! D11 D(1,2,9,12) 1.4445 -DE/DX = -0.0001 ! ! D12 D(3,2,9,10) -56.9039 -DE/DX = 0.0001 ! ! D13 D(3,2,9,11) 61.048 -DE/DX = 0.0001 ! ! D14 D(3,2,9,12) -177.928 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -1.0853 -DE/DX = -0.0001 ! ! D16 D(2,3,4,6) 179.4423 -DE/DX = -0.0001 ! ! D17 D(13,3,4,5) 179.5741 -DE/DX = 0.0001 ! ! D18 D(13,3,4,6) 0.1017 -DE/DX = 0.0001 ! ! D19 D(2,3,13,14) 61.0604 -DE/DX = 0.0001 ! ! D20 D(2,3,13,15) -177.9163 -DE/DX = 0.0001 ! ! D21 D(2,3,13,16) -56.8917 -DE/DX = 0.0001 ! ! D22 D(4,3,13,14) -119.5673 -DE/DX = -0.0001 ! ! D23 D(4,3,13,15) 1.456 -DE/DX = -0.0001 ! ! D24 D(4,3,13,16) 122.4806 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01874773 RMS(Int)= 0.01033345 Iteration 2 RMS(Cart)= 0.00033034 RMS(Int)= 0.01033277 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.01033277 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033277 Iteration 1 RMS(Cart)= 0.01150120 RMS(Int)= 0.00633674 Iteration 2 RMS(Cart)= 0.00705494 RMS(Int)= 0.00704787 Iteration 3 RMS(Cart)= 0.00432612 RMS(Int)= 0.00805794 Iteration 4 RMS(Cart)= 0.00265219 RMS(Int)= 0.00882191 Iteration 5 RMS(Cart)= 0.00162573 RMS(Int)= 0.00933070 Iteration 6 RMS(Cart)= 0.00099644 RMS(Int)= 0.00965519 Iteration 7 RMS(Cart)= 0.00061071 RMS(Int)= 0.00985832 Iteration 8 RMS(Cart)= 0.00037428 RMS(Int)= 0.00998430 Iteration 9 RMS(Cart)= 0.00022938 RMS(Int)= 0.01006205 Iteration 10 RMS(Cart)= 0.00014057 RMS(Int)= 0.01010989 Iteration 11 RMS(Cart)= 0.00008615 RMS(Int)= 0.01013928 Iteration 12 RMS(Cart)= 0.00005279 RMS(Int)= 0.01015732 Iteration 13 RMS(Cart)= 0.00003235 RMS(Int)= 0.01016839 Iteration 14 RMS(Cart)= 0.00001983 RMS(Int)= 0.01017517 Iteration 15 RMS(Cart)= 0.00001215 RMS(Int)= 0.01017933 Iteration 16 RMS(Cart)= 0.00000745 RMS(Int)= 0.01018188 Iteration 17 RMS(Cart)= 0.00000456 RMS(Int)= 0.01018345 Iteration 18 RMS(Cart)= 0.00000280 RMS(Int)= 0.01018440 Iteration 19 RMS(Cart)= 0.00000171 RMS(Int)= 0.01018499 Iteration 20 RMS(Cart)= 0.00000105 RMS(Int)= 0.01018535 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01018557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239366 -1.071429 0.549107 2 6 0 -0.042975 -0.063202 1.396518 3 6 0 1.229273 0.063164 2.178935 4 6 0 2.074112 1.071410 1.971836 5 1 0 1.893621 1.818700 1.207681 6 1 0 2.981012 1.177436 2.556510 7 1 0 -1.170315 -1.177404 0.003524 8 1 0 0.524012 -1.818712 0.365331 9 6 0 -1.101256 0.973737 1.672659 10 1 0 -1.355193 0.999059 2.737247 11 1 0 -0.738659 1.973439 1.416305 12 1 0 -2.011594 0.776867 1.104191 13 6 0 1.460337 -0.973732 3.248016 14 1 0 1.525571 -1.973449 2.808806 15 1 0 2.378362 -0.776787 3.803956 16 1 0 0.624842 -0.999096 3.954966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331614 0.000000 3 C 2.469927 1.498919 0.000000 4 C 3.459494 2.469897 1.331616 0.000000 5 H 3.651876 2.706958 2.113433 1.083952 0.000000 6 H 4.411111 3.468323 2.110155 1.084229 1.847425 7 H 1.084232 2.110160 3.468350 4.411091 4.451330 8 H 1.083951 2.113441 2.707029 3.651913 3.976952 9 C 2.487555 1.507136 2.552807 3.190926 3.146340 10 H 3.212467 2.155892 2.804832 3.514431 3.683229 11 H 3.205081 2.152272 2.846667 3.005654 2.645065 12 H 2.620135 2.160239 3.488218 4.187190 4.043121 13 C 3.191026 2.552853 1.507143 2.487561 3.485453 14 H 3.005808 2.846741 2.152283 3.205086 4.132730 15 H 4.187285 3.488242 2.160235 2.620127 3.702995 16 H 3.514536 2.804912 2.155927 3.212504 4.134894 6 7 8 9 10 6 H 0.000000 7 H 5.412627 0.000000 8 H 4.451406 1.847410 0.000000 9 C 4.181818 2.723636 3.485452 0.000000 10 H 4.343635 3.499202 4.134879 1.094747 0.000000 11 H 3.971101 3.479956 4.132709 1.093891 1.753401 12 H 5.214959 2.395494 3.703003 1.091160 1.774007 13 C 2.723629 4.181931 3.146517 3.582757 3.475630 14 H 3.479948 3.971284 2.645304 4.108157 4.140016 15 H 2.395474 5.215064 4.043311 4.440102 4.269770 16 H 3.499215 4.343764 3.683398 3.475688 3.065291 11 12 13 14 15 11 H 0.000000 12 H 1.774701 0.000000 13 C 4.108110 4.440145 0.000000 14 H 4.758541 4.793901 1.093890 0.000000 15 H 4.793792 5.382777 1.091158 1.774705 0.000000 16 H 4.140036 4.269866 1.094748 1.753386 1.773994 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545185 2.8029022 2.3420533 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4571712588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.13D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001773 0.000003 -0.002865 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694295665 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013609 -0.000123552 -0.000244148 2 6 -0.000463383 -0.001982799 0.001663816 3 6 -0.001281593 0.001976770 0.001167033 4 6 0.000214814 0.000127354 -0.000124585 5 1 0.000145109 -0.000065351 -0.000042877 6 1 0.000048335 -0.000056165 -0.000187022 7 1 0.000143227 0.000054300 -0.000124690 8 1 -0.000027342 0.000064664 -0.000146935 9 6 0.000562297 0.000857244 -0.000847421 10 1 0.000200948 -0.000151936 -0.000094833 11 1 -0.000251903 0.000138226 0.000070986 12 1 0.000090450 0.000048735 -0.000109405 13 6 0.000501321 -0.000858847 -0.000884854 14 1 0.000048381 -0.000138905 0.000256794 15 1 0.000059296 -0.000048276 -0.000130705 16 1 -0.000003566 0.000158538 -0.000221154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982799 RMS 0.000612728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024522 RMS 0.000277188 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00276 0.00592 0.00980 0.01686 0.02886 Eigenvalues --- 0.03119 0.03587 0.03661 0.05908 0.06987 Eigenvalues --- 0.07107 0.07263 0.12058 0.14052 0.14850 Eigenvalues --- 0.15223 0.15958 0.15993 0.15999 0.16001 Eigenvalues --- 0.16167 0.16444 0.18026 0.20900 0.24961 Eigenvalues --- 0.25130 0.31437 0.32308 0.33821 0.34092 Eigenvalues --- 0.34372 0.34443 0.34538 0.34832 0.35208 Eigenvalues --- 0.35568 0.35604 0.35827 0.37824 0.57356 Eigenvalues --- 0.584241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.17406314D-04 EMin= 2.76426626D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04799965 RMS(Int)= 0.00072516 Iteration 2 RMS(Cart)= 0.00111857 RMS(Int)= 0.00012358 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012358 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000329 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000360 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51639 0.00031 0.00000 0.00048 0.00048 2.51686 R2 2.04890 -0.00007 0.00000 -0.00021 -0.00021 2.04869 R3 2.04837 -0.00004 0.00000 -0.00021 -0.00021 2.04816 R4 2.83255 -0.00022 0.00000 0.00011 0.00011 2.83266 R5 2.84807 0.00001 0.00000 -0.00001 -0.00001 2.84806 R6 2.51639 0.00032 0.00000 0.00051 0.00051 2.51690 R7 2.84809 0.00001 0.00000 -0.00006 -0.00006 2.84803 R8 2.04837 -0.00004 0.00000 -0.00021 -0.00021 2.04817 R9 2.04890 -0.00007 0.00000 -0.00022 -0.00022 2.04867 R10 2.06877 -0.00014 0.00000 -0.00037 -0.00037 2.06840 R11 2.06715 0.00003 0.00000 -0.00021 -0.00021 2.06695 R12 2.06199 -0.00003 0.00000 -0.00008 -0.00008 2.06191 R13 2.06715 0.00003 0.00000 -0.00024 -0.00024 2.06691 R14 2.06199 -0.00003 0.00000 -0.00007 -0.00007 2.06192 R15 2.06877 -0.00014 0.00000 -0.00033 -0.00033 2.06844 A1 2.11866 0.00003 0.00000 -0.00075 -0.00075 2.11791 A2 2.12470 0.00007 0.00000 0.00180 0.00180 2.12650 A3 2.03979 -0.00010 0.00000 -0.00105 -0.00105 2.03875 A4 2.11905 0.00006 0.00000 -0.00108 -0.00148 2.11756 A5 2.13409 0.00008 0.00000 -0.00031 -0.00071 2.13338 A6 2.02902 -0.00012 0.00000 0.00362 0.00322 2.03224 A7 2.11900 0.00007 0.00000 -0.00116 -0.00156 2.11744 A8 2.02906 -0.00013 0.00000 0.00378 0.00338 2.03245 A9 2.13408 0.00008 0.00000 -0.00040 -0.00079 2.13329 A10 2.12468 0.00007 0.00000 0.00178 0.00178 2.12645 A11 2.11865 0.00002 0.00000 -0.00077 -0.00077 2.11788 A12 2.03982 -0.00010 0.00000 -0.00100 -0.00100 2.03882 A13 1.93581 -0.00039 0.00000 -0.00123 -0.00123 1.93458 A14 1.93166 0.00049 0.00000 0.00161 0.00161 1.93327 A15 1.94575 -0.00008 0.00000 -0.00056 -0.00056 1.94519 A16 1.85839 -0.00004 0.00000 -0.00007 -0.00007 1.85832 A17 1.89365 0.00019 0.00000 0.00131 0.00131 1.89496 A18 1.89583 -0.00018 0.00000 -0.00103 -0.00103 1.89480 A19 1.93167 0.00049 0.00000 0.00183 0.00183 1.93350 A20 1.94574 -0.00008 0.00000 -0.00055 -0.00055 1.94519 A21 1.93585 -0.00039 0.00000 -0.00143 -0.00143 1.93442 A22 1.89584 -0.00018 0.00000 -0.00094 -0.00094 1.89490 A23 1.85836 -0.00004 0.00000 -0.00001 -0.00001 1.85836 A24 1.89363 0.00019 0.00000 0.00112 0.00112 1.89475 D1 3.11218 0.00047 0.00000 0.02887 0.02882 3.14100 D2 0.02140 -0.00016 0.00000 -0.02571 -0.02566 -0.00426 D3 -0.03872 0.00020 0.00000 0.02980 0.02975 -0.00897 D4 -3.12950 -0.00043 0.00000 -0.02477 -0.02472 3.12896 D5 1.98967 -0.00017 0.00000 0.00000 -0.00000 1.98967 D6 -1.19984 0.00043 0.00000 0.05093 0.05095 -1.14888 D7 -1.19982 0.00043 0.00000 0.05135 0.05136 -1.14846 D8 1.89385 0.00102 0.00000 0.10228 0.10232 1.99617 D9 2.11890 0.00023 0.00000 0.01839 0.01841 2.13731 D10 -2.10559 0.00025 0.00000 0.01854 0.01856 -2.08703 D11 0.00661 0.00031 0.00000 0.01796 0.01798 0.02459 D12 -0.97434 -0.00037 0.00000 -0.03342 -0.03344 -1.00778 D13 1.08436 -0.00035 0.00000 -0.03327 -0.03329 1.05107 D14 -3.08663 -0.00029 0.00000 -0.03385 -0.03387 -3.12050 D15 -0.03863 0.00020 0.00000 0.02988 0.02983 -0.00880 D16 3.11214 0.00047 0.00000 0.02868 0.02863 3.14077 D17 -3.12940 -0.00043 0.00000 -0.02426 -0.02421 3.12958 D18 0.02138 -0.00016 0.00000 -0.02546 -0.02541 -0.00403 D19 1.08439 -0.00035 0.00000 -0.03658 -0.03660 1.04778 D20 -3.08659 -0.00029 0.00000 -0.03689 -0.03691 -3.12350 D21 -0.97431 -0.00037 0.00000 -0.03683 -0.03685 -1.01115 D22 -2.10557 0.00025 0.00000 0.01481 0.01483 -2.09074 D23 0.00664 0.00031 0.00000 0.01450 0.01452 0.02116 D24 2.11892 0.00023 0.00000 0.01457 0.01459 2.13350 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.109564 0.001800 NO RMS Displacement 0.047887 0.001200 NO Predicted change in Energy=-1.636438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247933 -1.083758 0.583639 2 6 0 -0.060832 -0.069667 1.426539 3 6 0 1.210416 0.069376 2.208545 4 6 0 2.046719 1.083895 1.995767 5 1 0 1.847356 1.841791 1.247058 6 1 0 2.965866 1.185267 2.561622 7 1 0 -1.167437 -1.184931 0.018312 8 1 0 0.510395 -1.841348 0.423310 9 6 0 -1.102740 0.997310 1.644310 10 1 0 -1.386402 1.054983 2.699892 11 1 0 -0.711545 1.982326 1.373998 12 1 0 -1.999727 0.805646 1.053366 13 6 0 1.486255 -0.997554 3.236630 14 1 0 1.548007 -1.983052 2.766210 15 1 0 2.419751 -0.807315 3.768550 16 1 0 0.673637 -1.052970 3.967840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331866 0.000000 3 C 2.469173 1.498979 0.000000 4 C 3.458070 2.469109 1.331888 0.000000 5 H 3.659125 2.706855 2.114617 1.083844 0.000000 6 H 4.403338 3.467588 2.109853 1.084112 1.846663 7 H 1.084122 2.109856 3.467649 4.403260 4.445204 8 H 1.083840 2.114621 2.707020 3.659229 4.003940 9 C 2.487280 1.507129 2.555408 3.170190 3.094191 10 H 3.216963 2.154855 2.820692 3.504703 3.631388 11 H 3.200074 2.153338 2.837213 2.966781 2.565898 12 H 2.619021 2.159802 3.490207 4.164044 3.988879 13 C 3.170678 2.555559 1.507112 2.487225 3.485781 14 H 2.966099 2.836216 2.153466 3.201321 4.126361 15 H 4.163726 3.490334 2.159791 2.618891 3.701800 16 H 3.507570 2.822151 2.154741 3.215683 4.142452 6 7 8 9 10 6 H 0.000000 7 H 5.400968 0.000000 8 H 4.445459 1.846626 0.000000 9 C 4.174966 2.722174 3.485832 0.000000 10 H 4.356412 3.500861 4.143597 1.094552 0.000000 11 H 3.945770 3.475233 4.125219 1.093782 1.753109 12 H 5.203465 2.392997 3.701926 1.091117 1.774650 13 C 2.722056 4.175496 3.095006 3.635637 3.571156 14 H 3.477128 3.944817 2.566300 4.143389 4.224312 15 H 2.392760 5.203345 3.988169 4.491883 4.370010 16 H 3.498780 4.359557 3.634815 3.571828 3.208570 11 12 13 14 15 11 H 0.000000 12 H 1.773921 0.000000 13 C 4.144805 4.491129 0.000000 14 H 4.771588 4.826705 1.093762 0.000000 15 H 4.829181 5.431911 1.091121 1.773973 0.000000 16 H 4.226082 4.369838 1.094571 1.753137 1.774536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7707703 2.8319050 2.3092985 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4418207592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.01D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.009679 -0.002540 0.016030 Rot= 1.000000 0.000222 0.000032 -0.000438 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694465335 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597633 -0.000781985 0.000758632 2 6 0.000718947 0.001297826 -0.000554295 3 6 0.000198640 -0.001279785 -0.000908076 4 6 -0.000424875 0.000775420 0.000870674 5 1 0.000004737 0.000002829 0.000045197 6 1 0.000020539 -0.000018587 -0.000083771 7 1 0.000063423 0.000018489 -0.000045292 8 1 -0.000038326 -0.000009265 0.000029478 9 6 0.000089580 -0.000030180 -0.000089195 10 1 -0.000024204 -0.000001311 -0.000000305 11 1 -0.000081445 -0.000001151 0.000003523 12 1 0.000012306 0.000039651 0.000006727 13 6 0.000029045 0.000027511 -0.000101526 14 1 0.000035025 0.000005422 0.000065635 15 1 -0.000012201 -0.000034405 -0.000013998 16 1 0.000006443 -0.000010478 0.000016592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297826 RMS 0.000412272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991935 RMS 0.000210192 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 20 out of 61 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= -1.70D-04 DEPred=-1.64D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 9.6547D-01 5.2621D-01 Trust test= 1.04D+00 RLast= 1.75D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00592 0.00948 0.01682 0.02886 Eigenvalues --- 0.03115 0.03587 0.03655 0.05910 0.06988 Eigenvalues --- 0.07111 0.07260 0.12057 0.14029 0.14859 Eigenvalues --- 0.15187 0.15960 0.15993 0.15999 0.16001 Eigenvalues --- 0.16177 0.16443 0.18036 0.20965 0.24985 Eigenvalues --- 0.25162 0.31437 0.32289 0.33828 0.34098 Eigenvalues --- 0.34371 0.34444 0.34538 0.34832 0.35209 Eigenvalues --- 0.35566 0.35604 0.35827 0.37836 0.57357 Eigenvalues --- 0.583831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.58044976D-06 EMin= 2.76223491D-03 Quartic linear search produced a step of 0.07249. Iteration 1 RMS(Cart)= 0.00387967 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000964 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51686 0.00020 0.00003 0.00041 0.00045 2.51731 R2 2.04869 -0.00003 -0.00002 -0.00011 -0.00012 2.04857 R3 2.04816 -0.00002 -0.00002 -0.00008 -0.00010 2.04806 R4 2.83266 -0.00023 0.00001 -0.00103 -0.00102 2.83164 R5 2.84806 -0.00000 -0.00000 0.00007 0.00007 2.84813 R6 2.51690 0.00019 0.00004 0.00040 0.00044 2.51734 R7 2.84803 -0.00000 -0.00000 0.00008 0.00008 2.84811 R8 2.04817 -0.00003 -0.00001 -0.00010 -0.00011 2.04805 R9 2.04867 -0.00003 -0.00002 -0.00009 -0.00011 2.04857 R10 2.06840 0.00001 -0.00003 0.00004 0.00002 2.06842 R11 2.06695 -0.00003 -0.00001 -0.00010 -0.00011 2.06684 R12 2.06191 -0.00002 -0.00001 -0.00009 -0.00009 2.06182 R13 2.06691 -0.00003 -0.00002 -0.00011 -0.00013 2.06678 R14 2.06192 -0.00002 -0.00001 -0.00010 -0.00010 2.06182 R15 2.06844 0.00001 -0.00002 0.00006 0.00004 2.06848 A1 2.11791 0.00003 -0.00005 0.00009 0.00004 2.11795 A2 2.12650 -0.00001 0.00013 -0.00010 0.00003 2.12653 A3 2.03875 -0.00002 -0.00008 0.00001 -0.00007 2.03868 A4 2.11756 0.00003 -0.00011 0.00006 -0.00007 2.11749 A5 2.13338 -0.00012 -0.00005 -0.00079 -0.00087 2.13250 A6 2.03224 0.00008 0.00023 0.00072 0.00093 2.03317 A7 2.11744 0.00006 -0.00011 0.00019 0.00005 2.11749 A8 2.03245 0.00005 0.00025 0.00055 0.00077 2.03322 A9 2.13329 -0.00010 -0.00006 -0.00075 -0.00084 2.13245 A10 2.12645 0.00000 0.00013 -0.00003 0.00010 2.12655 A11 2.11788 0.00003 -0.00006 0.00008 0.00003 2.11791 A12 2.03882 -0.00003 -0.00007 -0.00006 -0.00013 2.03869 A13 1.93458 0.00000 -0.00009 0.00013 0.00004 1.93463 A14 1.93327 0.00010 0.00012 0.00064 0.00075 1.93403 A15 1.94519 0.00001 -0.00004 -0.00003 -0.00007 1.94512 A16 1.85832 -0.00003 -0.00001 -0.00004 -0.00005 1.85827 A17 1.89496 -0.00002 0.00009 -0.00034 -0.00025 1.89472 A18 1.89480 -0.00007 -0.00007 -0.00039 -0.00046 1.89434 A19 1.93350 0.00008 0.00013 0.00053 0.00066 1.93416 A20 1.94519 0.00001 -0.00004 -0.00007 -0.00011 1.94508 A21 1.93442 0.00001 -0.00010 0.00020 0.00010 1.93452 A22 1.89490 -0.00006 -0.00007 -0.00036 -0.00043 1.89447 A23 1.85836 -0.00003 -0.00000 -0.00006 -0.00006 1.85830 A24 1.89475 -0.00002 0.00008 -0.00026 -0.00018 1.89457 D1 3.14100 -0.00011 0.00209 0.00172 0.00381 -3.13838 D2 -0.00426 0.00023 -0.00186 0.00185 -0.00001 -0.00427 D3 -0.00897 -0.00013 0.00216 0.00140 0.00355 -0.00541 D4 3.12896 0.00020 -0.00179 0.00153 -0.00026 3.12870 D5 1.98967 0.00099 -0.00000 0.00000 0.00000 1.98967 D6 -1.14888 0.00068 0.00369 0.00009 0.00379 -1.14510 D7 -1.14846 0.00067 0.00372 -0.00012 0.00361 -1.14485 D8 1.99617 0.00036 0.00742 -0.00002 0.00740 2.00357 D9 2.13731 -0.00018 0.00133 -0.00137 -0.00003 2.13728 D10 -2.08703 -0.00015 0.00135 -0.00093 0.00042 -2.08661 D11 0.02459 -0.00016 0.00130 -0.00100 0.00030 0.02489 D12 -1.00778 0.00014 -0.00242 -0.00125 -0.00367 -1.01145 D13 1.05107 0.00017 -0.00241 -0.00081 -0.00323 1.04784 D14 -3.12050 0.00016 -0.00246 -0.00089 -0.00334 -3.12384 D15 -0.00880 -0.00014 0.00216 0.00129 0.00345 -0.00535 D16 3.14077 -0.00010 0.00208 0.00208 0.00415 -3.13826 D17 3.12958 0.00019 -0.00175 0.00120 -0.00055 3.12903 D18 -0.00403 0.00023 -0.00184 0.00198 0.00015 -0.00388 D19 1.04778 0.00017 -0.00265 -0.00064 -0.00329 1.04449 D20 -3.12350 0.00016 -0.00268 -0.00078 -0.00346 -3.12696 D21 -1.01115 0.00015 -0.00267 -0.00102 -0.00369 -1.01485 D22 -2.09074 -0.00015 0.00107 -0.00054 0.00053 -2.09021 D23 0.02116 -0.00016 0.00105 -0.00069 0.00036 0.02152 D24 2.13350 -0.00017 0.00106 -0.00093 0.00013 2.13363 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009933 0.001800 NO RMS Displacement 0.003880 0.001200 NO Predicted change in Energy=-1.585843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248696 -1.084423 0.586235 2 6 0 -0.061980 -0.069849 1.429011 3 6 0 1.208762 0.069747 2.210704 4 6 0 2.044927 1.084636 1.997688 5 1 0 1.843922 1.844045 1.251041 6 1 0 2.965837 1.184335 2.560856 7 1 0 -1.166669 -1.184218 0.018302 8 1 0 0.508595 -1.843534 0.428566 9 6 0 -1.103162 0.998855 1.641986 10 1 0 -1.390405 1.058167 2.696517 11 1 0 -0.710550 1.983246 1.371689 12 1 0 -1.998436 0.807535 1.048431 13 6 0 1.488412 -0.999089 3.235836 14 1 0 1.549409 -1.983856 2.763944 15 1 0 2.423494 -0.809357 3.765036 16 1 0 0.678326 -1.056241 3.969746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332101 0.000000 3 C 2.468844 1.498439 0.000000 4 C 3.457994 2.468863 1.332121 0.000000 5 H 3.660183 2.706866 2.114832 1.083784 0.000000 6 H 4.402228 3.467237 2.110030 1.084055 1.846490 7 H 1.084058 2.110036 3.467236 4.402274 4.444510 8 H 1.083789 2.114806 2.706824 3.660142 4.007218 9 C 2.486920 1.507165 2.555714 3.169281 3.090710 10 H 3.216750 2.154926 2.822882 3.505791 3.628757 11 H 3.200131 2.153863 2.837109 2.965136 2.561106 12 H 2.618153 2.159747 3.490177 4.162530 3.984861 13 C 3.169418 2.555743 1.507153 2.486891 3.485572 14 H 2.963878 2.835850 2.153926 3.201301 4.126553 15 H 4.161855 3.490196 2.159709 2.618022 3.700894 16 H 3.508319 2.824244 2.154864 3.215581 4.142659 6 7 8 9 10 6 H 0.000000 7 H 5.399281 0.000000 8 H 4.444400 1.846490 0.000000 9 C 4.175581 2.721431 3.485588 0.000000 10 H 4.360181 3.500169 4.143631 1.094561 0.000000 11 H 3.945656 3.474554 4.125535 1.093723 1.753038 12 H 5.203213 2.391669 3.701028 1.091067 1.774460 13 C 2.721346 4.175675 3.090938 3.639834 3.579212 14 H 3.476341 3.943989 2.560658 4.146261 4.230952 15 H 2.391442 5.202673 3.983515 4.496028 4.378950 16 H 3.498265 4.362831 3.631610 3.579886 3.220478 11 12 13 14 15 11 H 0.000000 12 H 1.773539 0.000000 13 C 4.147867 4.495192 0.000000 14 H 4.773226 4.829291 1.093695 0.000000 15 H 4.832077 5.435784 1.091067 1.773600 0.000000 16 H 4.232890 4.378675 1.094591 1.753058 1.774392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7732545 2.8333500 2.3067472 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4392686394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.01D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000725 -0.000130 0.001233 Rot= 1.000000 0.000017 0.000003 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694466980 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540305 -0.000682147 0.000977290 2 6 0.000475199 0.001362434 -0.000979886 3 6 0.000673138 -0.001346957 -0.000880256 4 6 -0.000628689 0.000663390 0.000909817 5 1 0.000001164 0.000012300 -0.000000087 6 1 0.000000315 0.000009497 -0.000009544 7 1 0.000009077 -0.000006097 -0.000004923 8 1 -0.000002181 -0.000012938 0.000001466 9 6 0.000041452 -0.000029649 -0.000007811 10 1 -0.000008920 -0.000001159 0.000005821 11 1 -0.000012300 0.000007167 -0.000000354 12 1 -0.000011075 0.000008965 -0.000005215 13 6 -0.000018123 0.000036762 -0.000021210 14 1 0.000010832 -0.000008314 0.000004979 15 1 0.000009099 -0.000007785 0.000008156 16 1 0.000001315 -0.000005470 0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362434 RMS 0.000444090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086617 RMS 0.000220183 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 20 out of 61 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= -1.65D-06 DEPred=-1.59D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 9.6547D-01 4.4194D-02 Trust test= 1.04D+00 RLast= 1.47D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00275 0.00595 0.00956 0.01682 0.02890 Eigenvalues --- 0.03037 0.03587 0.03680 0.05907 0.06974 Eigenvalues --- 0.07102 0.07255 0.12055 0.14040 0.14896 Eigenvalues --- 0.15012 0.15960 0.15993 0.15999 0.16001 Eigenvalues --- 0.16167 0.16442 0.17753 0.20878 0.24982 Eigenvalues --- 0.25155 0.31435 0.32210 0.33866 0.34150 Eigenvalues --- 0.34385 0.34444 0.34546 0.34833 0.35236 Eigenvalues --- 0.35547 0.35604 0.35828 0.37850 0.57356 Eigenvalues --- 0.587031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.05925811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04399 -0.04399 Iteration 1 RMS(Cart)= 0.00032456 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51731 -0.00001 0.00002 -0.00003 -0.00001 2.51729 R2 2.04857 -0.00000 -0.00001 -0.00001 -0.00002 2.04856 R3 2.04806 0.00001 -0.00000 0.00003 0.00002 2.04809 R4 2.83164 -0.00001 -0.00004 -0.00001 -0.00005 2.83158 R5 2.84813 -0.00002 0.00000 -0.00006 -0.00006 2.84807 R6 2.51734 -0.00002 0.00002 -0.00005 -0.00003 2.51731 R7 2.84811 -0.00001 0.00000 -0.00004 -0.00004 2.84807 R8 2.04805 0.00001 -0.00000 0.00003 0.00002 2.04808 R9 2.04857 -0.00000 -0.00000 -0.00001 -0.00001 2.04856 R10 2.06842 0.00001 0.00000 0.00002 0.00003 2.06845 R11 2.06684 0.00000 -0.00000 0.00001 0.00001 2.06684 R12 2.06182 0.00001 -0.00000 0.00003 0.00003 2.06185 R13 2.06678 0.00001 -0.00001 0.00002 0.00002 2.06680 R14 2.06182 0.00001 -0.00000 0.00003 0.00003 2.06185 R15 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 A1 2.11795 0.00001 0.00000 0.00008 0.00008 2.11802 A2 2.12653 0.00000 0.00000 0.00002 0.00002 2.12655 A3 2.03868 -0.00001 -0.00000 -0.00009 -0.00010 2.03858 A4 2.11749 0.00001 -0.00000 0.00004 0.00003 2.11752 A5 2.13250 -0.00001 -0.00004 -0.00003 -0.00007 2.13244 A6 2.03317 0.00001 0.00004 -0.00001 0.00003 2.03320 A7 2.11749 0.00001 0.00000 0.00004 0.00004 2.11753 A8 2.03322 0.00000 0.00003 -0.00003 0.00001 2.03322 A9 2.13245 -0.00001 -0.00004 -0.00001 -0.00005 2.13241 A10 2.12655 0.00000 0.00000 0.00002 0.00003 2.12658 A11 2.11791 0.00001 0.00000 0.00008 0.00008 2.11799 A12 2.03869 -0.00001 -0.00001 -0.00010 -0.00011 2.03859 A13 1.93463 0.00000 0.00000 -0.00000 -0.00000 1.93463 A14 1.93403 0.00002 0.00003 0.00012 0.00015 1.93418 A15 1.94512 0.00001 -0.00000 0.00004 0.00004 1.94516 A16 1.85827 -0.00001 -0.00000 -0.00001 -0.00001 1.85825 A17 1.89472 -0.00001 -0.00001 -0.00007 -0.00008 1.89464 A18 1.89434 -0.00001 -0.00002 -0.00009 -0.00011 1.89423 A19 1.93416 0.00001 0.00003 0.00004 0.00007 1.93423 A20 1.94508 0.00001 -0.00000 0.00007 0.00007 1.94515 A21 1.93452 0.00001 0.00000 0.00003 0.00004 1.93456 A22 1.89447 -0.00001 -0.00002 -0.00011 -0.00012 1.89435 A23 1.85830 -0.00001 -0.00000 -0.00003 -0.00003 1.85826 A24 1.89457 -0.00001 -0.00001 -0.00002 -0.00003 1.89454 D1 -3.13838 -0.00020 0.00017 0.00006 0.00023 -3.13815 D2 -0.00427 0.00021 -0.00000 0.00015 0.00015 -0.00412 D3 -0.00541 -0.00020 0.00016 0.00011 0.00027 -0.00514 D4 3.12870 0.00021 -0.00001 0.00020 0.00019 3.12889 D5 1.98967 0.00109 0.00000 0.00000 0.00000 1.98967 D6 -1.14510 0.00070 0.00017 -0.00004 0.00012 -1.14497 D7 -1.14485 0.00070 0.00016 -0.00008 0.00008 -1.14477 D8 2.00357 0.00032 0.00033 -0.00013 0.00020 2.00377 D9 2.13728 -0.00020 -0.00000 -0.00067 -0.00067 2.13661 D10 -2.08661 -0.00020 0.00002 -0.00061 -0.00059 -2.08720 D11 0.02489 -0.00020 0.00001 -0.00061 -0.00060 0.02429 D12 -1.01145 0.00019 -0.00016 -0.00058 -0.00074 -1.01219 D13 1.04784 0.00019 -0.00014 -0.00052 -0.00066 1.04718 D14 -3.12384 0.00019 -0.00015 -0.00052 -0.00067 -3.12451 D15 -0.00535 -0.00020 0.00015 0.00011 0.00026 -0.00509 D16 -3.13826 -0.00020 0.00018 -0.00010 0.00009 -3.13818 D17 3.12903 0.00021 -0.00002 0.00016 0.00013 3.12916 D18 -0.00388 0.00020 0.00001 -0.00005 -0.00004 -0.00393 D19 1.04449 0.00020 -0.00014 0.00049 0.00034 1.04484 D20 -3.12696 0.00019 -0.00015 0.00043 0.00028 -3.12668 D21 -1.01485 0.00020 -0.00016 0.00048 0.00031 -1.01454 D22 -2.09021 -0.00019 0.00002 0.00044 0.00047 -2.08975 D23 0.02152 -0.00019 0.00002 0.00039 0.00040 0.02192 D24 2.13363 -0.00019 0.00001 0.00043 0.00044 2.13407 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-2.718055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3321 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0841 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4984 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5072 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3321 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0841 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0937 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3494 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8411 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.8077 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3233 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.1835 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4919 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3234 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.4948 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.1806 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.8424 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3473 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.8085 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8459 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.8116 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.447 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4709 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5592 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5377 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.8191 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4448 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.8399 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5452 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.4725 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.551 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.816 -DE/DX = -0.0002 ! ! D2 D(7,1,2,9) -0.2444 -DE/DX = 0.0002 ! ! D3 D(8,1,2,3) -0.3101 -DE/DX = -0.0002 ! ! D4 D(8,1,2,9) 179.2615 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) 113.9999 -DE/DX = 0.0011 ! ! D6 D(1,2,3,13) -65.6092 -DE/DX = 0.0007 ! ! D7 D(9,2,3,4) -65.595 -DE/DX = 0.0007 ! ! D8 D(9,2,3,13) 114.796 -DE/DX = 0.0003 ! ! D9 D(1,2,9,10) 122.4572 -DE/DX = -0.0002 ! ! D10 D(1,2,9,11) -119.5541 -DE/DX = -0.0002 ! ! D11 D(1,2,9,12) 1.4261 -DE/DX = -0.0002 ! ! D12 D(3,2,9,10) -57.9517 -DE/DX = 0.0002 ! ! D13 D(3,2,9,11) 60.037 -DE/DX = 0.0002 ! ! D14 D(3,2,9,12) -178.9828 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.3065 -DE/DX = -0.0002 ! ! D16 D(2,3,4,6) -179.8091 -DE/DX = -0.0002 ! ! D17 D(13,3,4,5) 179.2801 -DE/DX = 0.0002 ! ! D18 D(13,3,4,6) -0.2226 -DE/DX = 0.0002 ! ! D19 D(2,3,13,14) 59.845 -DE/DX = 0.0002 ! ! D20 D(2,3,13,15) -179.1616 -DE/DX = 0.0002 ! ! D21 D(2,3,13,16) -58.1466 -DE/DX = 0.0002 ! ! D22 D(4,3,13,14) -119.7604 -DE/DX = -0.0002 ! ! D23 D(4,3,13,15) 1.233 -DE/DX = -0.0002 ! ! D24 D(4,3,13,16) 122.248 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01877285 RMS(Int)= 0.01032941 Iteration 2 RMS(Cart)= 0.00033051 RMS(Int)= 0.01032872 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.01032872 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032872 Iteration 1 RMS(Cart)= 0.01150563 RMS(Int)= 0.00632959 Iteration 2 RMS(Cart)= 0.00705218 RMS(Int)= 0.00704039 Iteration 3 RMS(Cart)= 0.00432175 RMS(Int)= 0.00804894 Iteration 4 RMS(Cart)= 0.00264815 RMS(Int)= 0.00881124 Iteration 5 RMS(Cart)= 0.00162251 RMS(Int)= 0.00931863 Iteration 6 RMS(Cart)= 0.00099405 RMS(Int)= 0.00964209 Iteration 7 RMS(Cart)= 0.00060900 RMS(Int)= 0.00984448 Iteration 8 RMS(Cart)= 0.00037309 RMS(Int)= 0.00996995 Iteration 9 RMS(Cart)= 0.00022856 RMS(Int)= 0.01004736 Iteration 10 RMS(Cart)= 0.00014002 RMS(Int)= 0.01009497 Iteration 11 RMS(Cart)= 0.00008578 RMS(Int)= 0.01012421 Iteration 12 RMS(Cart)= 0.00005255 RMS(Int)= 0.01014215 Iteration 13 RMS(Cart)= 0.00003219 RMS(Int)= 0.01015315 Iteration 14 RMS(Cart)= 0.00001972 RMS(Int)= 0.01015989 Iteration 15 RMS(Cart)= 0.00001208 RMS(Int)= 0.01016402 Iteration 16 RMS(Cart)= 0.00000740 RMS(Int)= 0.01016656 Iteration 17 RMS(Cart)= 0.00000453 RMS(Int)= 0.01016811 Iteration 18 RMS(Cart)= 0.00000278 RMS(Int)= 0.01016906 Iteration 19 RMS(Cart)= 0.00000170 RMS(Int)= 0.01016964 Iteration 20 RMS(Cart)= 0.00000104 RMS(Int)= 0.01017000 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01017021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270031 -1.109736 0.616709 2 6 0 -0.054968 -0.066704 1.417093 3 6 0 1.216279 0.066632 2.199006 4 6 0 2.027455 1.109857 2.030229 5 1 0 1.813892 1.889430 1.308166 6 1 0 2.939759 1.213996 2.606460 7 1 0 -1.195783 -1.213912 0.062345 8 1 0 0.470925 -1.889094 0.481377 9 6 0 -1.084122 1.016104 1.616770 10 1 0 -1.358742 1.102538 2.672843 11 1 0 -0.686089 1.990419 1.319117 12 1 0 -1.987862 0.819180 1.038007 13 6 0 1.502383 -1.016253 3.207467 14 1 0 1.586241 -1.990867 2.718214 15 1 0 2.427688 -0.820410 3.751476 16 1 0 0.684762 -1.101179 3.930309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332209 0.000000 3 C 2.469134 1.498411 0.000000 4 C 3.493290 2.469154 1.332220 0.000000 5 H 3.716967 2.707576 2.115025 1.083844 0.000000 6 H 4.434140 3.467446 2.110177 1.084060 1.846445 7 H 1.084061 2.110186 3.467443 4.434156 4.498994 8 H 1.083850 2.115002 2.707521 3.716913 4.094434 9 C 2.486375 1.507150 2.555844 3.140327 3.042437 10 H 3.210472 2.154962 2.815733 3.446642 3.542196 11 H 3.205844 2.153989 2.845024 2.940134 2.502043 12 H 2.617088 2.159763 3.490095 4.146296 3.958756 13 C 3.140417 2.555861 1.507147 2.486350 3.485309 14 H 2.939126 2.844097 2.154009 3.206632 4.134824 15 H 4.145861 3.490129 2.159750 2.617023 3.699965 16 H 3.448427 2.816663 2.154925 3.209643 4.134527 6 7 8 9 10 6 H 0.000000 7 H 5.428625 0.000000 8 H 4.498922 1.846448 0.000000 9 C 4.148526 2.720602 3.485321 0.000000 10 H 4.300459 3.493880 4.135223 1.094613 0.000000 11 H 3.925157 3.479512 4.134139 1.093763 1.753103 12 H 5.186268 2.390140 3.700029 1.091097 1.774478 13 C 2.720528 4.148610 3.042586 3.653875 3.600157 14 H 3.480754 3.923895 2.501545 4.169639 4.271316 15 H 2.389997 5.185950 3.957848 4.501396 4.381578 16 H 3.492510 4.302360 3.544245 3.600597 3.257836 11 12 13 14 15 11 H 0.000000 12 H 1.773538 0.000000 13 C 4.170773 4.500798 0.000000 14 H 4.792869 4.847027 1.093743 0.000000 15 H 4.848993 5.435830 1.091096 1.773594 0.000000 16 H 4.272649 4.381336 1.094631 1.753107 1.774431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7707949 2.8822796 2.2774420 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5258710388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.84D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001708 -0.000096 -0.002889 Rot= 1.000000 0.000015 -0.000012 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) = -234.694684668 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000452682 -0.000553015 0.000314715 2 6 0.000105060 -0.000861066 0.001259510 3 6 -0.001167906 0.000862610 0.000474085 4 6 -0.000076711 0.000549904 0.000543073 5 1 0.000163469 -0.000092570 -0.000012375 6 1 0.000053782 -0.000044989 -0.000177539 7 1 0.000132695 0.000046010 -0.000128318 8 1 -0.000063569 0.000092505 -0.000147240 9 6 0.000551043 0.000700921 -0.000939298 10 1 0.000191123 -0.000182767 -0.000103864 11 1 -0.000288480 0.000130052 0.000028837 12 1 0.000093929 0.000056067 -0.000113400 13 6 0.000582820 -0.000697063 -0.000908772 14 1 0.000108684 -0.000130021 0.000267278 15 1 0.000060372 -0.000056500 -0.000135312 16 1 0.000006371 0.000179924 -0.000221379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259510 RMS 0.000451131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194523 RMS 0.000300873 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00595 0.00956 0.01682 0.02890 Eigenvalues --- 0.03037 0.03587 0.03680 0.05907 0.06973 Eigenvalues --- 0.07102 0.07254 0.12056 0.14042 0.14898 Eigenvalues --- 0.15010 0.15961 0.15993 0.15999 0.16001 Eigenvalues --- 0.16168 0.16443 0.17748 0.20863 0.24973 Eigenvalues --- 0.25138 0.31435 0.32206 0.33866 0.34141 Eigenvalues --- 0.34385 0.34444 0.34545 0.34833 0.35235 Eigenvalues --- 0.35546 0.35604 0.35828 0.37840 0.57356 Eigenvalues --- 0.587011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.20529812D-04 EMin= 2.75019464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04857723 RMS(Int)= 0.00075781 Iteration 2 RMS(Cart)= 0.00117176 RMS(Int)= 0.00012844 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012844 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00001372 Iteration 4 RMS(Cart)= 0.00000451 RMS(Int)= 0.00001502 Iteration 5 RMS(Cart)= 0.00000276 RMS(Int)= 0.00001588 Iteration 6 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001643 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001677 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51751 0.00036 0.00000 0.00087 0.00087 2.51838 R2 2.04858 -0.00005 0.00000 -0.00041 -0.00041 2.04817 R3 2.04818 -0.00009 0.00000 -0.00022 -0.00022 2.04796 R4 2.83159 -0.00027 0.00000 -0.00178 -0.00178 2.82981 R5 2.84810 -0.00002 0.00000 -0.00026 -0.00026 2.84784 R6 2.51753 0.00036 0.00000 0.00075 0.00075 2.51828 R7 2.84809 -0.00002 0.00000 -0.00018 -0.00018 2.84792 R8 2.04817 -0.00009 0.00000 -0.00022 -0.00022 2.04795 R9 2.04858 -0.00005 0.00000 -0.00038 -0.00038 2.04819 R10 2.06852 -0.00016 0.00000 -0.00026 -0.00026 2.06826 R11 2.06691 0.00000 0.00000 -0.00026 -0.00026 2.06665 R12 2.06187 -0.00003 0.00000 0.00003 0.00003 2.06191 R13 2.06687 0.00000 0.00000 -0.00022 -0.00022 2.06666 R14 2.06187 -0.00003 0.00000 0.00003 0.00003 2.06190 R15 2.06855 -0.00016 0.00000 -0.00036 -0.00036 2.06819 A1 2.11803 0.00001 0.00000 -0.00026 -0.00026 2.11778 A2 2.12661 0.00008 0.00000 0.00211 0.00211 2.12872 A3 2.03851 -0.00010 0.00000 -0.00185 -0.00185 2.03666 A4 2.11781 0.00022 0.00000 -0.00036 -0.00077 2.11705 A5 2.13159 -0.00028 0.00000 -0.00319 -0.00359 2.12800 A6 2.03338 0.00007 0.00000 0.00495 0.00455 2.03792 A7 2.11783 0.00022 0.00000 -0.00027 -0.00067 2.11716 A8 2.03340 0.00007 0.00000 0.00476 0.00436 2.03776 A9 2.13155 -0.00028 0.00000 -0.00309 -0.00349 2.12806 A10 2.12664 0.00008 0.00000 0.00220 0.00220 2.12884 A11 2.11800 0.00001 0.00000 -0.00024 -0.00024 2.11776 A12 2.03851 -0.00010 0.00000 -0.00194 -0.00194 2.03657 A13 1.93464 -0.00039 0.00000 -0.00123 -0.00123 1.93341 A14 1.93418 0.00052 0.00000 0.00362 0.00363 1.93780 A15 1.94513 -0.00008 0.00000 -0.00056 -0.00056 1.94456 A16 1.85825 -0.00002 0.00000 0.00010 0.00010 1.85835 A17 1.89464 0.00018 0.00000 0.00058 0.00058 1.89522 A18 1.89425 -0.00021 0.00000 -0.00256 -0.00256 1.89169 A19 1.93423 0.00052 0.00000 0.00317 0.00317 1.93740 A20 1.94511 -0.00008 0.00000 -0.00036 -0.00036 1.94475 A21 1.93457 -0.00039 0.00000 -0.00105 -0.00105 1.93352 A22 1.89436 -0.00021 0.00000 -0.00257 -0.00257 1.89180 A23 1.85826 -0.00002 0.00000 -0.00004 -0.00004 1.85823 A24 1.89455 0.00019 0.00000 0.00079 0.00079 1.89533 D1 3.12542 0.00033 0.00000 0.03175 0.03167 -3.12610 D2 0.01549 -0.00003 0.00000 -0.02313 -0.02304 -0.00755 D3 -0.02475 0.00006 0.00000 0.03248 0.03239 0.00763 D4 -3.13468 -0.00030 0.00000 -0.02240 -0.02232 3.12618 D5 2.09439 0.00052 0.00000 0.00000 0.00000 2.09439 D6 -1.07736 0.00086 0.00000 0.05178 0.05184 -1.02552 D7 -1.07716 0.00086 0.00000 0.05179 0.05187 -1.02529 D8 2.03427 0.00119 0.00000 0.10357 0.10371 2.13798 D9 2.11789 0.00010 0.00000 0.01472 0.01471 2.13260 D10 -2.10591 0.00015 0.00000 0.01636 0.01635 -2.08956 D11 0.00558 0.00018 0.00000 0.01522 0.01521 0.02079 D12 -0.99348 -0.00025 0.00000 -0.03757 -0.03756 -1.03104 D13 1.06589 -0.00020 0.00000 -0.03593 -0.03592 1.02998 D14 -3.10580 -0.00016 0.00000 -0.03707 -0.03706 3.14033 D15 -0.02470 0.00006 0.00000 0.03238 0.03230 0.00760 D16 3.12540 0.00033 0.00000 0.03067 0.03059 -3.12720 D17 -3.13442 -0.00030 0.00000 -0.02247 -0.02239 3.12638 D18 0.01568 -0.00003 0.00000 -0.02418 -0.02409 -0.00842 D19 1.06355 -0.00020 0.00000 -0.03176 -0.03175 1.03180 D20 -3.10796 -0.00017 0.00000 -0.03309 -0.03308 -3.14105 D21 -0.99583 -0.00025 0.00000 -0.03306 -0.03305 -1.02887 D22 -2.10846 0.00015 0.00000 0.02051 0.02050 -2.08796 D23 0.00321 0.00019 0.00000 0.01918 0.01916 0.02237 D24 2.11535 0.00010 0.00000 0.01921 0.01920 2.13455 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.115132 0.001800 NO RMS Displacement 0.048471 0.001200 NO Predicted change in Energy=-1.658579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282017 -1.119862 0.652942 2 6 0 -0.073595 -0.071792 1.449253 3 6 0 1.196266 0.071784 2.229801 4 6 0 2.001067 1.119636 2.056101 5 1 0 1.769407 1.910761 1.352593 6 1 0 2.926836 1.217519 2.611187 7 1 0 -1.194841 -1.217366 0.076776 8 1 0 0.450338 -1.910999 0.542302 9 6 0 -1.084246 1.037522 1.587446 10 1 0 -1.391586 1.154888 2.631305 11 1 0 -0.658589 1.996757 1.279716 12 1 0 -1.972050 0.845200 0.983007 13 6 0 1.528842 -1.037392 3.194339 14 1 0 1.612651 -1.996309 2.675228 15 1 0 2.468113 -0.844544 3.715017 16 1 0 0.735190 -1.155804 3.938577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332667 0.000000 3 C 2.468162 1.497470 0.000000 4 C 3.492375 2.468196 1.332618 0.000000 5 H 3.725927 2.708601 2.116559 1.083729 0.000000 6 H 4.426602 3.466266 2.110222 1.083858 1.845070 7 H 1.083846 2.110266 3.466239 4.426413 4.494403 8 H 1.083735 2.116542 2.708410 3.725734 4.123393 9 C 2.484185 1.507013 2.558516 3.121784 2.993499 10 H 3.212405 2.153855 2.833954 3.441250 3.492610 11 H 3.201244 2.156352 2.837017 2.906181 2.430612 12 H 2.612781 2.159257 3.491546 4.124623 3.907751 13 C 3.121651 2.558420 1.507054 2.484220 3.484466 14 H 2.906470 2.837289 2.156105 3.200516 4.127849 15 H 4.124963 3.491578 2.159426 2.613070 3.696071 16 H 3.439680 2.833011 2.153944 3.213064 4.142552 6 7 8 9 10 6 H 0.000000 7 H 5.416652 0.000000 8 H 4.494547 1.845116 0.000000 9 C 4.143576 2.716408 3.484401 0.000000 10 H 4.318923 3.491692 4.142014 1.094475 0.000000 11 H 3.903242 3.473502 4.128444 1.093623 1.752946 12 H 5.175778 2.383167 3.695783 1.091115 1.774749 13 C 2.716446 4.143674 2.993269 3.703458 3.694861 14 H 3.472733 3.903936 2.430560 4.202458 4.354011 15 H 2.383479 5.176198 3.908307 4.548405 4.479892 16 H 3.492554 4.317675 3.490866 3.694434 3.401681 11 12 13 14 15 11 H 0.000000 12 H 1.771807 0.000000 13 C 4.201986 4.548669 0.000000 14 H 4.801100 4.877281 1.093628 0.000000 15 H 4.876469 5.480343 1.091112 1.771875 0.000000 16 H 4.353251 4.479795 1.094438 1.752837 1.774790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7953195 2.9081535 2.2475096 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5397214481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.74D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.010828 -0.002413 0.017088 Rot= 1.000000 0.000256 -0.000059 -0.000292 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694848349 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814583 -0.001321525 0.001379491 2 6 0.000989799 0.002003571 -0.001432986 3 6 0.000759564 -0.002049865 -0.001448483 4 6 -0.000844705 0.001394383 0.001396294 5 1 0.000021908 -0.000090653 0.000043823 6 1 0.000030336 -0.000080904 0.000011149 7 1 -0.000043654 0.000061537 0.000000273 8 1 -0.000060670 0.000086409 0.000005714 9 6 -0.000157889 0.000140660 -0.000020073 10 1 -0.000000304 0.000003948 -0.000037838 11 1 0.000002863 -0.000062693 -0.000000504 12 1 0.000064910 -0.000028855 0.000052587 13 6 0.000084169 -0.000147714 0.000083897 14 1 0.000014124 0.000048128 0.000014244 15 1 -0.000071466 0.000029381 -0.000049675 16 1 0.000025599 0.000014192 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049865 RMS 0.000692011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687255 RMS 0.000348626 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-04 DEPred=-1.66D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 9.6547D-01 5.3281D-01 Trust test= 9.87D-01 RLast= 1.78D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00596 0.00974 0.01681 0.02890 Eigenvalues --- 0.03037 0.03587 0.03660 0.05907 0.06961 Eigenvalues --- 0.07104 0.07239 0.12051 0.14000 0.14920 Eigenvalues --- 0.15028 0.15966 0.15993 0.15999 0.16001 Eigenvalues --- 0.16179 0.16444 0.17721 0.20880 0.24977 Eigenvalues --- 0.25155 0.31435 0.32208 0.33877 0.34146 Eigenvalues --- 0.34381 0.34444 0.34546 0.34833 0.35237 Eigenvalues --- 0.35550 0.35604 0.35828 0.37850 0.57356 Eigenvalues --- 0.586361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70840754D-06 EMin= 2.76659621D-03 Quartic linear search produced a step of 0.01480. Iteration 1 RMS(Cart)= 0.00219083 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51838 0.00024 0.00001 0.00048 0.00050 2.51887 R2 2.04817 0.00003 -0.00001 0.00006 0.00006 2.04823 R3 2.04796 -0.00010 -0.00000 -0.00029 -0.00029 2.04767 R4 2.82981 -0.00004 -0.00003 -0.00063 -0.00066 2.82915 R5 2.84784 0.00010 -0.00000 0.00052 0.00052 2.84836 R6 2.51828 0.00029 0.00001 0.00058 0.00059 2.51887 R7 2.84792 0.00008 -0.00000 0.00046 0.00046 2.84837 R8 2.04795 -0.00010 -0.00000 -0.00027 -0.00028 2.04767 R9 2.04819 0.00002 -0.00001 0.00004 0.00004 2.04823 R10 2.06826 -0.00004 -0.00000 -0.00016 -0.00016 2.06809 R11 2.06665 -0.00005 -0.00000 -0.00013 -0.00014 2.06651 R12 2.06191 -0.00008 0.00000 -0.00024 -0.00024 2.06167 R13 2.06666 -0.00005 -0.00000 -0.00013 -0.00014 2.06652 R14 2.06190 -0.00008 0.00000 -0.00025 -0.00025 2.06165 R15 2.06819 -0.00002 -0.00001 -0.00008 -0.00008 2.06811 A1 2.11778 -0.00009 -0.00000 -0.00069 -0.00069 2.11709 A2 2.12872 0.00004 0.00003 0.00029 0.00032 2.12904 A3 2.03666 0.00005 -0.00003 0.00040 0.00037 2.03703 A4 2.11705 0.00011 -0.00001 0.00061 0.00059 2.11764 A5 2.12800 -0.00011 -0.00005 -0.00084 -0.00090 2.12710 A6 2.03792 0.00002 0.00007 0.00023 0.00029 2.03822 A7 2.11716 0.00010 -0.00001 0.00060 0.00058 2.11774 A8 2.03776 0.00004 0.00006 0.00032 0.00038 2.03814 A9 2.12806 -0.00013 -0.00005 -0.00092 -0.00098 2.12708 A10 2.12884 0.00003 0.00003 0.00024 0.00027 2.12911 A11 2.11776 -0.00009 -0.00000 -0.00068 -0.00068 2.11707 A12 2.03657 0.00006 -0.00003 0.00043 0.00040 2.03697 A13 1.93341 0.00003 -0.00002 0.00028 0.00027 1.93367 A14 1.93780 -0.00004 0.00005 -0.00032 -0.00027 1.93753 A15 1.94456 -0.00005 -0.00001 -0.00047 -0.00048 1.94409 A16 1.85835 0.00001 0.00000 0.00026 0.00026 1.85862 A17 1.89522 0.00000 0.00001 0.00009 0.00010 1.89532 A18 1.89169 0.00004 -0.00004 0.00019 0.00016 1.89185 A19 1.93740 0.00001 0.00005 0.00001 0.00005 1.93745 A20 1.94475 -0.00007 -0.00001 -0.00067 -0.00068 1.94408 A21 1.93352 0.00002 -0.00002 0.00023 0.00021 1.93373 A22 1.89180 0.00002 -0.00004 0.00011 0.00007 1.89186 A23 1.85823 0.00002 -0.00000 0.00037 0.00037 1.85860 A24 1.89533 0.00001 0.00001 0.00000 0.00002 1.89535 D1 -3.12610 -0.00030 0.00047 -0.00000 0.00046 -3.12563 D2 -0.00755 0.00032 -0.00034 -0.00005 -0.00039 -0.00794 D3 0.00763 -0.00033 0.00048 -0.00059 -0.00011 0.00752 D4 3.12618 0.00030 -0.00033 -0.00064 -0.00097 3.12521 D5 2.09439 0.00169 0.00000 0.00000 -0.00000 2.09439 D6 -1.02552 0.00110 0.00077 0.00032 0.00109 -1.02443 D7 -1.02529 0.00109 0.00077 0.00006 0.00083 -1.02446 D8 2.13798 0.00051 0.00154 0.00039 0.00192 2.13990 D9 2.13260 -0.00030 0.00022 0.00389 0.00411 2.13672 D10 -2.08956 -0.00028 0.00024 0.00420 0.00444 -2.08512 D11 0.02079 -0.00029 0.00023 0.00390 0.00413 0.02492 D12 -1.03104 0.00030 -0.00056 0.00385 0.00329 -1.02775 D13 1.02998 0.00032 -0.00053 0.00415 0.00362 1.03360 D14 3.14033 0.00031 -0.00055 0.00386 0.00331 -3.13955 D15 0.00760 -0.00033 0.00048 -0.00045 0.00003 0.00762 D16 -3.12720 -0.00027 0.00045 0.00119 0.00164 -3.12556 D17 3.12638 0.00029 -0.00033 -0.00078 -0.00111 3.12527 D18 -0.00842 0.00035 -0.00036 0.00086 0.00051 -0.00791 D19 1.03180 0.00032 -0.00047 0.00202 0.00155 1.03336 D20 -3.14105 0.00030 -0.00049 0.00171 0.00122 -3.13983 D21 -1.02887 0.00028 -0.00049 0.00141 0.00092 -1.02795 D22 -2.08796 -0.00028 0.00030 0.00233 0.00263 -2.08533 D23 0.02237 -0.00029 0.00028 0.00201 0.00229 0.02467 D24 2.13455 -0.00031 0.00028 0.00172 0.00200 2.13655 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.009087 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-8.937005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282632 -1.119853 0.653150 2 6 0 -0.073794 -0.071837 1.449863 3 6 0 1.195593 0.071910 2.230485 4 6 0 2.000927 1.119859 2.057448 5 1 0 1.770076 1.911292 1.354247 6 1 0 2.927062 1.215961 2.612271 7 1 0 -1.195626 -1.216093 0.076986 8 1 0 0.449216 -1.911170 0.541958 9 6 0 -1.084638 1.037833 1.586747 10 1 0 -1.390068 1.158489 2.630701 11 1 0 -0.659727 1.995988 1.274907 12 1 0 -1.973296 0.843019 0.984595 13 6 0 1.529424 -1.037827 3.194321 14 1 0 1.615710 -1.995970 2.674340 15 1 0 2.467886 -0.843218 3.715523 16 1 0 0.735672 -1.158384 3.938044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332930 0.000000 3 C 2.468488 1.497123 0.000000 4 C 3.493280 2.468556 1.332930 0.000000 5 H 3.727330 2.709576 2.116873 1.083583 0.000000 6 H 4.426772 3.466230 2.110118 1.083877 1.845191 7 H 1.083876 2.110123 3.466185 4.426834 4.495256 8 H 1.083580 2.116831 2.709393 3.727151 4.125009 9 C 2.484034 1.507286 2.558683 3.122339 2.994392 10 H 3.213715 2.154219 2.833102 3.439325 3.490352 11 H 3.199570 2.156346 2.838559 2.908445 2.432574 12 H 2.611718 2.159061 3.491233 4.125785 3.910331 13 C 3.122150 2.558628 1.507295 2.484030 3.484407 14 H 2.908005 2.838319 2.156301 3.199585 4.127127 15 H 4.125531 3.491186 2.159057 2.611692 3.694576 16 H 3.439324 2.833171 2.154276 3.213705 4.143538 6 7 8 9 10 6 H 0.000000 7 H 5.416559 0.000000 8 H 4.494982 1.845220 0.000000 9 C 4.144534 2.715120 3.484380 0.000000 10 H 4.317551 3.492550 4.143502 1.094388 0.000000 11 H 3.906666 3.469822 4.127087 1.093551 1.752992 12 H 5.177057 2.380854 3.694597 1.090987 1.774639 13 C 2.715093 4.144328 2.994095 3.704858 3.696606 14 H 3.469870 3.906158 2.432067 4.204604 4.357432 15 H 2.380803 5.176805 3.909868 4.548677 4.479674 16 H 3.492474 4.317524 3.490292 3.696686 3.405262 11 12 13 14 15 11 H 0.000000 12 H 1.771745 0.000000 13 C 4.204826 4.548573 0.000000 14 H 4.803307 4.878121 1.093556 0.000000 15 H 4.878490 5.479550 1.090979 1.771752 0.000000 16 H 4.357694 4.479619 1.094394 1.752987 1.774658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7964512 2.9073276 2.2463232 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5224491506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.74D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000030 0.000288 0.000364 Rot= 1.000000 -0.000038 0.000037 -0.000011 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) = -234.694849246 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828455 -0.001034440 0.001558859 2 6 0.000742668 0.001932544 -0.001650096 3 6 0.001123215 -0.001945113 -0.001398515 4 6 -0.001013729 0.001047306 0.001443286 5 1 -0.000011475 -0.000013193 0.000003162 6 1 -0.000004636 -0.000016048 0.000014921 7 1 -0.000009952 0.000017091 0.000006951 8 1 0.000000266 0.000010318 0.000011887 9 6 -0.000009131 0.000009988 0.000008491 10 1 -0.000002827 0.000004436 -0.000001829 11 1 0.000010912 -0.000002331 0.000000427 12 1 0.000003673 -0.000003881 0.000003719 13 6 -0.000000264 -0.000017834 0.000001004 14 1 -0.000004696 0.000004176 -0.000003232 15 1 -0.000000749 0.000003731 0.000001196 16 1 0.000005180 0.000003252 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945113 RMS 0.000683228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717827 RMS 0.000347518 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 21 out of 61 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= -8.97D-07 DEPred=-8.94D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.13D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00278 0.00591 0.00960 0.01683 0.02901 Eigenvalues --- 0.03040 0.03587 0.03701 0.05907 0.06969 Eigenvalues --- 0.07112 0.07233 0.12109 0.13920 0.14294 Eigenvalues --- 0.15181 0.15953 0.15991 0.15998 0.16002 Eigenvalues --- 0.16163 0.16428 0.17997 0.21147 0.24976 Eigenvalues --- 0.25128 0.31434 0.32209 0.33869 0.34133 Eigenvalues --- 0.34375 0.34454 0.34546 0.34837 0.35138 Eigenvalues --- 0.35527 0.35604 0.35828 0.37690 0.57335 Eigenvalues --- 0.594251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.22456882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01059 -0.01059 Iteration 1 RMS(Cart)= 0.00027234 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51887 -0.00002 0.00001 -0.00003 -0.00003 2.51884 R2 2.04823 0.00000 0.00000 0.00001 0.00001 2.04824 R3 2.04767 -0.00001 -0.00000 -0.00002 -0.00003 2.04764 R4 2.82915 0.00002 -0.00001 0.00007 0.00007 2.82922 R5 2.84836 0.00001 0.00001 0.00002 0.00003 2.84839 R6 2.51887 -0.00001 0.00001 -0.00002 -0.00001 2.51886 R7 2.84837 0.00000 0.00000 0.00002 0.00002 2.84840 R8 2.04767 -0.00001 -0.00000 -0.00003 -0.00003 2.04765 R9 2.04823 0.00000 0.00000 0.00001 0.00001 2.04824 R10 2.06809 -0.00000 -0.00000 -0.00001 -0.00001 2.06809 R11 2.06651 0.00000 -0.00000 0.00001 0.00001 2.06652 R12 2.06167 -0.00000 -0.00000 -0.00001 -0.00001 2.06165 R13 2.06652 -0.00000 -0.00000 -0.00001 -0.00001 2.06651 R14 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R15 2.06811 -0.00000 -0.00000 -0.00002 -0.00002 2.06809 A1 2.11709 -0.00002 -0.00001 -0.00013 -0.00013 2.11695 A2 2.12904 -0.00000 0.00000 -0.00003 -0.00003 2.12901 A3 2.03703 0.00002 0.00000 0.00016 0.00016 2.03719 A4 2.11764 0.00000 0.00001 0.00003 0.00004 2.11768 A5 2.12710 0.00004 -0.00001 0.00004 0.00003 2.12713 A6 2.03822 -0.00003 0.00000 -0.00008 -0.00008 2.03814 A7 2.11774 -0.00001 0.00001 -0.00003 -0.00003 2.11771 A8 2.03814 -0.00001 0.00000 0.00000 0.00001 2.03814 A9 2.12708 0.00003 -0.00001 0.00003 0.00002 2.12710 A10 2.12911 -0.00001 0.00000 -0.00005 -0.00005 2.12906 A11 2.11707 -0.00002 -0.00001 -0.00012 -0.00013 2.11694 A12 2.03697 0.00003 0.00000 0.00017 0.00018 2.03715 A13 1.93367 0.00001 0.00000 0.00008 0.00009 1.93376 A14 1.93753 -0.00002 -0.00000 -0.00012 -0.00013 1.93741 A15 1.94409 -0.00000 -0.00001 -0.00002 -0.00003 1.94406 A16 1.85862 0.00000 0.00000 0.00001 0.00001 1.85863 A17 1.89532 -0.00000 0.00000 0.00001 0.00001 1.89533 A18 1.89185 0.00001 0.00000 0.00005 0.00005 1.89190 A19 1.93745 -0.00001 0.00000 -0.00005 -0.00004 1.93741 A20 1.94408 -0.00000 -0.00001 -0.00002 -0.00003 1.94405 A21 1.93373 0.00000 0.00000 0.00001 0.00001 1.93375 A22 1.89186 0.00001 0.00000 0.00005 0.00005 1.89191 A23 1.85860 0.00000 0.00000 0.00003 0.00003 1.85863 A24 1.89535 -0.00000 0.00000 -0.00002 -0.00002 1.89533 D1 -3.12563 -0.00032 0.00000 0.00013 0.00014 -3.12550 D2 -0.00794 0.00032 -0.00000 -0.00018 -0.00018 -0.00813 D3 0.00752 -0.00032 -0.00000 0.00026 0.00026 0.00779 D4 3.12521 0.00032 -0.00001 -0.00004 -0.00005 3.12516 D5 2.09439 0.00172 -0.00000 0.00000 0.00000 2.09439 D6 -1.02443 0.00111 0.00001 0.00015 0.00016 -1.02426 D7 -1.02446 0.00111 0.00001 0.00029 0.00030 -1.02416 D8 2.13990 0.00050 0.00002 0.00044 0.00046 2.14037 D9 2.13672 -0.00030 0.00004 0.00020 0.00024 2.13696 D10 -2.08512 -0.00031 0.00005 0.00018 0.00023 -2.08489 D11 0.02492 -0.00031 0.00004 0.00015 0.00019 0.02510 D12 -1.02775 0.00031 0.00003 -0.00009 -0.00006 -1.02780 D13 1.03360 0.00031 0.00004 -0.00011 -0.00007 1.03353 D14 -3.13955 0.00030 0.00004 -0.00015 -0.00011 -3.13966 D15 0.00762 -0.00032 0.00000 0.00011 0.00011 0.00773 D16 -3.12556 -0.00032 0.00002 -0.00005 -0.00004 -3.12559 D17 3.12527 0.00032 -0.00001 -0.00005 -0.00006 3.12521 D18 -0.00791 0.00032 0.00001 -0.00021 -0.00021 -0.00811 D19 1.03336 0.00030 0.00002 -0.00034 -0.00032 1.03303 D20 -3.13983 0.00031 0.00001 -0.00033 -0.00032 -3.14015 D21 -1.02795 0.00030 0.00001 -0.00036 -0.00035 -1.02830 D22 -2.08533 -0.00031 0.00003 -0.00019 -0.00016 -2.08549 D23 0.02467 -0.00031 0.00002 -0.00018 -0.00015 0.02452 D24 2.13655 -0.00031 0.00002 -0.00020 -0.00018 2.13636 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-2.469638D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3329 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4971 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5073 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0839 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R12 R(9,12) 1.091 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.091 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3001 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9851 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.7132 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3318 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8737 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.7812 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3374 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.7766 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.8727 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9891 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2994 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.7099 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.7912 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.0125 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.3879 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.491 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5938 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.395 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.008 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.3874 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.7947 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.3959 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.4898 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.5956 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.0857 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -0.4552 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 0.4311 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) 179.0616 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) 119.9998 -DE/DX = 0.0017 ! ! D6 D(1,2,3,13) -58.6952 -DE/DX = 0.0011 ! ! D7 D(9,2,3,4) -58.6974 -DE/DX = 0.0011 ! ! D8 D(9,2,3,13) 122.6075 -DE/DX = 0.0005 ! ! D9 D(1,2,9,10) 122.4248 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -119.4688 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) 1.4275 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -58.8856 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 59.2208 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) -179.8828 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 0.4369 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -179.0812 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) 179.065 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -0.453 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 59.207 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) -179.899 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -58.8973 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -119.4806 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) 1.4134 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 122.4151 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878822 RMS(Int)= 0.01032203 Iteration 2 RMS(Cart)= 0.00033036 RMS(Int)= 0.01032134 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.01032134 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032134 Iteration 1 RMS(Cart)= 0.01149805 RMS(Int)= 0.00631680 Iteration 2 RMS(Cart)= 0.00703795 RMS(Int)= 0.00702684 Iteration 3 RMS(Cart)= 0.00430778 RMS(Int)= 0.00803257 Iteration 4 RMS(Cart)= 0.00263660 RMS(Int)= 0.00879166 Iteration 5 RMS(Cart)= 0.00161369 RMS(Int)= 0.00929630 Iteration 6 RMS(Cart)= 0.00098761 RMS(Int)= 0.00961763 Iteration 7 RMS(Cart)= 0.00060443 RMS(Int)= 0.00981848 Iteration 8 RMS(Cart)= 0.00036991 RMS(Int)= 0.00994286 Iteration 9 RMS(Cart)= 0.00022639 RMS(Int)= 0.01001951 Iteration 10 RMS(Cart)= 0.00013855 RMS(Int)= 0.01006661 Iteration 11 RMS(Cart)= 0.00008479 RMS(Int)= 0.01009551 Iteration 12 RMS(Cart)= 0.00005189 RMS(Int)= 0.01011322 Iteration 13 RMS(Cart)= 0.00003176 RMS(Int)= 0.01012407 Iteration 14 RMS(Cart)= 0.00001944 RMS(Int)= 0.01013071 Iteration 15 RMS(Cart)= 0.00001189 RMS(Int)= 0.01013478 Iteration 16 RMS(Cart)= 0.00000728 RMS(Int)= 0.01013727 Iteration 17 RMS(Cart)= 0.00000446 RMS(Int)= 0.01013879 Iteration 18 RMS(Cart)= 0.00000273 RMS(Int)= 0.01013972 Iteration 19 RMS(Cart)= 0.00000167 RMS(Int)= 0.01014029 Iteration 20 RMS(Cart)= 0.00000102 RMS(Int)= 0.01014064 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01014086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303920 -1.143208 0.684693 2 6 0 -0.066595 -0.069056 1.437585 3 6 0 1.203271 0.069027 2.218517 4 6 0 1.982234 1.143217 2.090738 5 1 0 1.737517 1.952445 1.412884 6 1 0 2.899788 1.244064 2.658845 7 1 0 -1.224847 -1.244058 0.122069 8 1 0 0.411505 -1.952369 0.597278 9 6 0 -1.065017 1.053430 1.560785 10 1 0 -1.356258 1.201536 2.605296 11 1 0 -0.634773 1.999779 1.221288 12 1 0 -1.962928 0.853322 0.974284 13 6 0 1.543796 -1.053455 3.165140 14 1 0 1.652168 -1.999901 2.628078 15 1 0 2.472583 -0.853553 3.701481 16 1 0 0.743260 -1.201220 3.896626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333030 0.000000 3 C 2.468553 1.497159 0.000000 4 C 3.525791 2.468586 1.333040 0.000000 5 H 3.778994 2.709594 2.117009 1.083615 0.000000 6 H 4.456466 3.466294 2.110159 1.083892 1.845290 7 H 1.083892 2.110156 3.466272 4.456468 4.545265 8 H 1.083613 2.116971 2.709493 3.778924 4.203700 9 C 2.484355 1.507315 2.558671 3.094294 2.946914 10 H 3.208419 2.154340 2.825485 3.378417 3.399582 11 H 3.205583 2.156313 2.846169 2.887623 2.380485 12 H 2.611953 2.159052 3.491139 4.110330 3.885066 13 C 3.094305 2.558681 1.507321 2.484338 3.484733 14 H 2.887377 2.845976 2.156318 3.205755 4.135821 15 H 4.110216 3.491144 2.159047 2.611900 3.694810 16 H 3.378825 2.825693 2.154340 3.208219 4.135591 6 7 8 9 10 6 H 0.000000 7 H 5.444134 0.000000 8 H 4.545195 1.845312 0.000000 9 C 4.118466 2.715492 3.484723 0.000000 10 H 4.256596 3.487781 4.135727 1.094422 0.000000 11 H 3.889832 3.475478 4.135645 1.093592 1.753057 12 H 5.161050 2.381184 3.694857 1.090995 1.774683 13 C 2.715446 4.118494 2.946870 3.717369 3.716010 14 H 3.475746 3.889549 2.380263 4.224339 4.393215 15 H 2.381090 5.160976 3.884780 4.553436 4.481634 16 H 3.487424 4.257060 3.399997 3.716109 3.442201 11 12 13 14 15 11 H 0.000000 12 H 1.771827 0.000000 13 C 4.224566 4.553324 0.000000 14 H 4.817322 4.893345 1.093590 0.000000 15 H 4.893722 5.479488 1.090994 1.771832 0.000000 16 H 4.393494 4.481593 1.094424 1.753060 1.774686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7913568 2.9564207 2.2206290 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6194892796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.55D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001845 -0.000052 -0.002995 Rot= 1.000000 0.000000 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) = -234.695229607 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853188 -0.000846328 0.000802398 2 6 0.000596726 -0.000004440 0.000854107 3 6 -0.001029366 0.000006246 -0.000142527 4 6 -0.000336192 0.000847241 0.001124686 5 1 0.000183051 -0.000132932 0.000017043 6 1 0.000054030 -0.000039318 -0.000152134 7 1 0.000111658 0.000038126 -0.000118997 8 1 -0.000096631 0.000135217 -0.000156296 9 6 0.000516322 0.000562465 -0.000995998 10 1 0.000180095 -0.000206223 -0.000103431 11 1 -0.000314706 0.000114293 -0.000026261 12 1 0.000101697 0.000049668 -0.000110967 13 6 0.000658240 -0.000562938 -0.000915040 14 1 0.000166566 -0.000113757 0.000270309 15 1 0.000052715 -0.000050244 -0.000138744 16 1 0.000008984 0.000202922 -0.000208150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124686 RMS 0.000459109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328894 RMS 0.000374993 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00278 0.00591 0.00961 0.01681 0.02901 Eigenvalues --- 0.03040 0.03587 0.03701 0.05907 0.06969 Eigenvalues --- 0.07112 0.07234 0.12110 0.13924 0.14296 Eigenvalues --- 0.15182 0.15954 0.15991 0.15998 0.16002 Eigenvalues --- 0.16164 0.16429 0.18012 0.21136 0.24980 Eigenvalues --- 0.25121 0.31434 0.32207 0.33868 0.34127 Eigenvalues --- 0.34375 0.34454 0.34546 0.34837 0.35138 Eigenvalues --- 0.35527 0.35604 0.35828 0.37685 0.57335 Eigenvalues --- 0.594251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.09473308D-04 EMin= 2.78112835D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04719758 RMS(Int)= 0.00073543 Iteration 2 RMS(Cart)= 0.00115042 RMS(Int)= 0.00012587 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012587 Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001911 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00002182 Iteration 4 RMS(Cart)= 0.00000713 RMS(Int)= 0.00002388 Iteration 5 RMS(Cart)= 0.00000436 RMS(Int)= 0.00002524 Iteration 6 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002611 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00002665 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51906 0.00039 0.00000 0.00136 0.00136 2.52042 R2 2.04826 -0.00004 0.00000 -0.00027 -0.00027 2.04798 R3 2.04773 -0.00015 0.00000 -0.00081 -0.00081 2.04693 R4 2.82922 -0.00027 0.00000 -0.00262 -0.00262 2.82660 R5 2.84841 -0.00003 0.00000 0.00059 0.00059 2.84901 R6 2.51908 0.00039 0.00000 0.00142 0.00142 2.52050 R7 2.84842 -0.00003 0.00000 0.00058 0.00058 2.84900 R8 2.04774 -0.00015 0.00000 -0.00079 -0.00079 2.04694 R9 2.04826 -0.00004 0.00000 -0.00029 -0.00029 2.04797 R10 2.06816 -0.00017 0.00000 -0.00058 -0.00058 2.06758 R11 2.06659 -0.00002 0.00000 -0.00037 -0.00037 2.06621 R12 2.06168 -0.00003 0.00000 -0.00034 -0.00034 2.06134 R13 2.06658 -0.00002 0.00000 -0.00042 -0.00042 2.06616 R14 2.06168 -0.00003 0.00000 -0.00028 -0.00028 2.06140 R15 2.06816 -0.00017 0.00000 -0.00059 -0.00059 2.06757 A1 2.11696 -0.00001 0.00000 -0.00185 -0.00185 2.11511 A2 2.12908 0.00010 0.00000 0.00241 0.00241 2.13149 A3 2.03712 -0.00009 0.00000 -0.00056 -0.00056 2.03656 A4 2.11756 0.00036 0.00000 0.00093 0.00053 2.11810 A5 2.12740 -0.00060 0.00000 -0.00537 -0.00575 2.12165 A6 2.03813 0.00024 0.00000 0.00510 0.00470 2.04283 A7 2.11760 0.00036 0.00000 0.00069 0.00031 2.11791 A8 2.03814 0.00025 0.00000 0.00544 0.00505 2.04319 A9 2.12736 -0.00060 0.00000 -0.00548 -0.00585 2.12150 A10 2.12913 0.00010 0.00000 0.00235 0.00235 2.13148 A11 2.11695 -0.00001 0.00000 -0.00183 -0.00183 2.11512 A12 2.03708 -0.00009 0.00000 -0.00051 -0.00051 2.03657 A13 1.93377 -0.00039 0.00000 -0.00047 -0.00047 1.93330 A14 1.93741 0.00053 0.00000 0.00277 0.00277 1.94017 A15 1.94403 -0.00009 0.00000 -0.00154 -0.00154 1.94249 A16 1.85863 0.00000 0.00000 0.00078 0.00078 1.85941 A17 1.89533 0.00018 0.00000 0.00090 0.00090 1.89623 A18 1.89192 -0.00023 0.00000 -0.00241 -0.00241 1.88951 A19 1.93741 0.00053 0.00000 0.00318 0.00318 1.94059 A20 1.94401 -0.00009 0.00000 -0.00155 -0.00155 1.94246 A21 1.93376 -0.00039 0.00000 -0.00076 -0.00076 1.93300 A22 1.89193 -0.00023 0.00000 -0.00246 -0.00246 1.88947 A23 1.85863 -0.00000 0.00000 0.00084 0.00084 1.85947 A24 1.89534 0.00018 0.00000 0.00077 0.00077 1.89611 D1 3.13811 0.00020 0.00000 0.03043 0.03033 -3.11475 D2 0.01145 0.00007 0.00000 -0.02339 -0.02329 -0.01184 D3 -0.01179 -0.00006 0.00000 0.03094 0.03084 0.01905 D4 -3.13845 -0.00019 0.00000 -0.02288 -0.02278 3.12196 D5 2.19911 0.00110 0.00000 0.00000 -0.00000 2.19911 D6 -0.95679 0.00121 0.00000 0.05041 0.05052 -0.90626 D7 -0.95668 0.00121 0.00000 0.05110 0.05121 -0.90547 D8 2.17060 0.00133 0.00000 0.10151 0.10174 2.27234 D9 2.11822 -0.00002 0.00000 0.02359 0.02355 2.14177 D10 -2.10363 0.00007 0.00000 0.02603 0.02599 -2.07764 D11 0.00637 0.00008 0.00000 0.02381 0.02377 0.03014 D12 -1.00908 -0.00014 0.00000 -0.02787 -0.02783 -1.03691 D13 1.05226 -0.00005 0.00000 -0.02544 -0.02539 1.02686 D14 -3.12093 -0.00005 0.00000 -0.02765 -0.02761 3.13465 D15 -0.01184 -0.00006 0.00000 0.03031 0.03021 0.01836 D16 3.13802 0.00020 0.00000 0.02982 0.02971 -3.11546 D17 -3.13839 -0.00019 0.00000 -0.02279 -0.02268 3.12211 D18 0.01147 0.00007 0.00000 -0.02328 -0.02318 -0.01171 D19 1.05177 -0.00005 0.00000 -0.02637 -0.02633 1.02544 D20 -3.12141 -0.00004 0.00000 -0.02837 -0.02833 3.13344 D21 -1.00957 -0.00014 0.00000 -0.02896 -0.02892 -1.03849 D22 -2.10422 0.00007 0.00000 0.02440 0.02436 -2.07986 D23 0.00579 0.00008 0.00000 0.02240 0.02236 0.02815 D24 2.11762 -0.00002 0.00000 0.02182 0.02178 2.13940 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.107498 0.001800 NO RMS Displacement 0.047069 0.001200 NO Predicted change in Energy=-1.602962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318214 -1.150876 0.719307 2 6 0 -0.085323 -0.073303 1.469964 3 6 0 1.182698 0.072840 2.249771 4 6 0 1.957149 1.150900 2.119349 5 1 0 1.697064 1.970717 1.460891 6 1 0 2.887397 1.243287 2.667609 7 1 0 -1.226982 -1.242769 0.136037 8 1 0 0.386633 -1.970779 0.654164 9 6 0 -1.063979 1.071840 1.531806 10 1 0 -1.380434 1.256525 2.562748 11 1 0 -0.608854 1.999775 1.175004 12 1 0 -1.948581 0.870133 0.926275 13 6 0 1.569426 -1.071979 3.151308 14 1 0 1.681336 -2.000540 2.585007 15 1 0 2.509602 -0.870414 3.666458 16 1 0 0.792847 -1.255357 3.899890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333749 0.000000 3 C 2.468306 1.495772 0.000000 4 C 3.526410 2.468211 1.333790 0.000000 5 H 3.788883 2.712011 2.118688 1.083195 0.000000 6 H 4.450150 3.464798 2.109629 1.083737 1.844510 7 H 1.083747 2.109596 3.464860 4.449929 4.542221 8 H 1.083187 2.118653 2.712206 3.789218 4.231245 9 C 2.481287 1.507629 2.561451 3.078745 2.904543 10 H 3.212813 2.154050 2.840547 3.368563 3.345916 11 H 3.196675 2.158411 2.842157 2.862995 2.323754 12 H 2.604882 2.158101 3.491737 4.093530 3.845495 13 C 3.079616 2.561731 1.507627 2.481221 3.483073 14 H 2.863733 2.842296 2.158687 3.197575 4.127320 15 H 4.094008 3.491935 2.158103 2.604700 3.687380 16 H 3.370680 2.841299 2.153831 3.211853 4.144138 6 7 8 9 10 6 H 0.000000 7 H 5.432996 0.000000 8 H 4.542907 1.844507 0.000000 9 C 4.114950 2.707795 3.483111 0.000000 10 H 4.269139 3.486968 4.144962 1.094118 0.000000 11 H 3.876069 3.460582 4.126448 1.093394 1.753166 12 H 5.153463 2.368446 3.687553 1.090814 1.774863 13 C 2.707668 4.115935 2.905611 3.762123 3.803946 14 H 3.461765 3.876852 2.324930 4.252706 4.470280 15 H 2.368155 5.154084 3.846001 4.593427 4.568854 16 H 3.485524 4.271587 3.348370 3.804139 3.580593 11 12 13 14 15 11 H 0.000000 12 H 1.769980 0.000000 13 C 4.252805 4.593359 0.000000 14 H 4.820332 4.916142 1.093365 0.000000 15 H 4.916309 5.514844 1.090844 1.769957 0.000000 16 H 4.470531 4.568974 1.094111 1.753176 1.774802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8206293 2.9766304 2.1939642 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6280968769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.010618 -0.001397 0.017245 Rot= 1.000000 0.000115 0.000009 -0.000233 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695382058 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001271336 -0.001221537 0.002024535 2 6 0.001329169 0.002414030 -0.001951983 3 6 0.001176814 -0.002377595 -0.002056257 4 6 -0.001248402 0.001189358 0.002036085 5 1 0.000053393 0.000027073 0.000042793 6 1 0.000022869 0.000037765 -0.000050697 7 1 0.000031148 -0.000045448 -0.000028354 8 1 -0.000044522 -0.000021561 -0.000034450 9 6 0.000090550 -0.000066993 0.000009060 10 1 -0.000028747 0.000000736 0.000008485 11 1 -0.000081137 -0.000001289 -0.000034675 12 1 -0.000019114 0.000016176 0.000003806 13 6 -0.000051989 0.000085378 -0.000046582 14 1 0.000059203 0.000006162 0.000030761 15 1 -0.000013501 -0.000013374 0.000010395 16 1 -0.000004399 -0.000028882 0.000037078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414030 RMS 0.000878627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227642 RMS 0.000454043 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 22 out of 61 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=-1.60D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 9.6547D-01 5.1410D-01 Trust test= 9.51D-01 RLast= 1.71D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00591 0.01032 0.01683 0.02901 Eigenvalues --- 0.03041 0.03587 0.03698 0.05910 0.06955 Eigenvalues --- 0.07119 0.07218 0.12095 0.13920 0.14261 Eigenvalues --- 0.15143 0.15954 0.15991 0.15998 0.16002 Eigenvalues --- 0.16177 0.16427 0.17892 0.21127 0.24968 Eigenvalues --- 0.25126 0.31434 0.32201 0.33873 0.34135 Eigenvalues --- 0.34373 0.34454 0.34547 0.34837 0.35139 Eigenvalues --- 0.35528 0.35604 0.35828 0.37679 0.57335 Eigenvalues --- 0.593651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13026417D-06 EMin= 2.77806089D-03 Quartic linear search produced a step of -0.02474. Iteration 1 RMS(Cart)= 0.00330084 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52042 0.00016 -0.00003 0.00027 0.00024 2.52066 R2 2.04798 -0.00001 0.00001 -0.00004 -0.00004 2.04795 R3 2.04693 -0.00001 0.00002 -0.00003 -0.00001 2.04692 R4 2.82660 -0.00011 0.00006 -0.00076 -0.00070 2.82590 R5 2.84901 -0.00001 -0.00001 0.00013 0.00012 2.84912 R6 2.52050 0.00014 -0.00004 0.00022 0.00019 2.52068 R7 2.84900 -0.00002 -0.00001 0.00011 0.00009 2.84909 R8 2.04694 -0.00002 0.00002 -0.00005 -0.00003 2.04691 R9 2.04797 -0.00000 0.00001 -0.00004 -0.00003 2.04794 R10 2.06758 0.00002 0.00001 -0.00001 0.00000 2.06758 R11 2.06621 -0.00002 0.00001 -0.00002 -0.00001 2.06620 R12 2.06134 0.00001 0.00001 -0.00000 0.00000 2.06135 R13 2.06616 -0.00002 0.00001 -0.00003 -0.00002 2.06615 R14 2.06140 -0.00001 0.00001 -0.00004 -0.00004 2.06136 R15 2.06757 0.00003 0.00001 0.00005 0.00006 2.06763 A1 2.11511 0.00004 0.00005 0.00014 0.00019 2.11530 A2 2.13149 0.00004 -0.00006 0.00038 0.00032 2.13181 A3 2.03656 -0.00008 0.00001 -0.00052 -0.00051 2.03605 A4 2.11810 0.00011 -0.00001 0.00079 0.00079 2.11889 A5 2.12165 -0.00013 0.00014 -0.00094 -0.00079 2.12086 A6 2.04283 0.00005 -0.00012 0.00016 0.00005 2.04288 A7 2.11791 0.00017 -0.00001 0.00099 0.00099 2.11890 A8 2.04319 -0.00002 -0.00013 -0.00010 -0.00022 2.04297 A9 2.12150 -0.00012 0.00014 -0.00090 -0.00074 2.12076 A10 2.13148 0.00005 -0.00006 0.00045 0.00039 2.13187 A11 2.11512 0.00003 0.00005 0.00009 0.00014 2.11526 A12 2.03657 -0.00009 0.00001 -0.00055 -0.00054 2.03603 A13 1.93330 0.00001 0.00001 0.00006 0.00007 1.93337 A14 1.94017 0.00009 -0.00007 0.00066 0.00059 1.94076 A15 1.94249 -0.00000 0.00004 -0.00021 -0.00018 1.94231 A16 1.85941 -0.00001 -0.00002 0.00017 0.00016 1.85956 A17 1.89623 -0.00003 -0.00002 -0.00015 -0.00017 1.89606 A18 1.88951 -0.00006 0.00006 -0.00054 -0.00048 1.88902 A19 1.94059 0.00005 -0.00008 0.00038 0.00030 1.94090 A20 1.94246 -0.00001 0.00004 -0.00018 -0.00014 1.94232 A21 1.93300 0.00004 0.00002 0.00025 0.00027 1.93327 A22 1.88947 -0.00004 0.00006 -0.00044 -0.00038 1.88909 A23 1.85947 -0.00002 -0.00002 0.00010 0.00008 1.85954 A24 1.89611 -0.00003 -0.00002 -0.00012 -0.00014 1.89597 D1 -3.11475 -0.00042 -0.00075 -0.00010 -0.00084 -3.11559 D2 -0.01184 0.00044 0.00058 0.00024 0.00081 -0.01102 D3 0.01905 -0.00043 -0.00076 -0.00043 -0.00119 0.01786 D4 3.12196 0.00043 0.00056 -0.00010 0.00046 3.12242 D5 2.19911 0.00223 0.00000 0.00000 0.00000 2.19912 D6 -0.90626 0.00142 -0.00125 0.00025 -0.00100 -0.90727 D7 -0.90547 0.00141 -0.00127 -0.00029 -0.00156 -0.90704 D8 2.27234 0.00060 -0.00252 -0.00005 -0.00257 2.26977 D9 2.14177 -0.00043 -0.00058 0.00434 0.00376 2.14553 D10 -2.07764 -0.00038 -0.00064 0.00502 0.00438 -2.07326 D11 0.03014 -0.00039 -0.00059 0.00464 0.00405 0.03419 D12 -1.03691 0.00040 0.00069 0.00468 0.00537 -1.03154 D13 1.02686 0.00045 0.00063 0.00536 0.00598 1.03285 D14 3.13465 0.00043 0.00068 0.00497 0.00565 3.14030 D15 0.01836 -0.00041 -0.00075 0.00032 -0.00043 0.01793 D16 -3.11546 -0.00039 -0.00074 0.00074 0.00001 -3.11545 D17 3.12211 0.00044 0.00056 0.00008 0.00064 3.12275 D18 -0.01171 0.00045 0.00057 0.00050 0.00107 -0.01064 D19 1.02544 0.00045 0.00065 0.00496 0.00561 1.03105 D20 3.13344 0.00042 0.00070 0.00454 0.00524 3.13868 D21 -1.03849 0.00041 0.00072 0.00444 0.00515 -1.03334 D22 -2.07986 -0.00037 -0.00060 0.00517 0.00456 -2.07529 D23 0.02815 -0.00039 -0.00055 0.00474 0.00419 0.03234 D24 2.13940 -0.00041 -0.00054 0.00464 0.00410 2.14350 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009304 0.001800 NO RMS Displacement 0.003301 0.001200 NO Predicted change in Energy=-1.161637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318498 -1.150427 0.718304 2 6 0 -0.084570 -0.073078 1.469186 3 6 0 1.183098 0.072972 2.248878 4 6 0 1.958596 1.150496 2.119252 5 1 0 1.700113 1.970793 1.460790 6 1 0 2.888650 1.242015 2.667957 7 1 0 -1.227774 -1.242049 0.135820 8 1 0 0.385990 -1.970517 0.651730 9 6 0 -1.064100 1.071324 1.532424 10 1 0 -1.376521 1.258158 2.564209 11 1 0 -0.612088 1.999036 1.171128 12 1 0 -1.951057 0.867082 0.931198 13 6 0 1.568669 -1.071408 3.151550 14 1 0 1.685580 -1.999515 2.585529 15 1 0 2.506175 -0.867773 3.670697 16 1 0 0.789524 -1.257108 3.896936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333877 0.000000 3 C 2.468634 1.495404 0.000000 4 C 3.527330 2.468653 1.333888 0.000000 5 H 3.790527 2.713406 2.118989 1.083178 0.000000 6 H 4.450924 3.465048 2.109786 1.083722 1.844178 7 H 1.083727 2.109804 3.465054 4.450980 4.544273 8 H 1.083182 2.118947 2.713321 3.790439 4.232661 9 C 2.480905 1.507692 2.561232 3.080150 2.907756 10 H 3.213730 2.154159 2.838265 3.366390 3.345303 11 H 3.195365 2.158882 2.844989 2.868341 2.330445 12 H 2.604019 2.158033 3.491392 4.095996 3.850933 13 C 3.080313 2.561291 1.507676 2.480835 3.482950 14 H 2.867719 2.844435 2.158940 3.196016 4.126572 15 H 4.095766 3.491439 2.158032 2.603888 3.686582 16 H 3.367907 2.839003 2.154091 3.213012 4.145278 6 7 8 9 10 6 H 0.000000 7 H 5.433897 0.000000 8 H 4.544100 1.844197 0.000000 9 C 4.116163 2.707210 3.482984 0.000000 10 H 4.266462 3.488586 4.145885 1.094118 0.000000 11 H 3.881848 3.457682 4.125928 1.093388 1.753263 12 H 5.155548 2.367319 3.686714 1.090817 1.774756 13 C 2.707054 4.116289 2.907959 3.760896 3.800788 14 H 3.458567 3.881038 2.330097 4.254388 4.470944 15 H 2.367062 5.155367 3.850375 4.591206 4.562808 16 H 3.487454 4.267987 3.347112 3.801110 3.576936 11 12 13 14 15 11 H 0.000000 12 H 1.769668 0.000000 13 C 4.255044 4.590880 0.000000 14 H 4.823714 4.917247 1.093357 0.000000 15 H 4.918333 5.511941 1.090825 1.769690 0.000000 16 H 4.471803 4.562737 1.094144 1.753246 1.774726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8208944 2.9752249 2.1942013 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6192120166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000344 0.000309 -0.000406 Rot= 1.000000 -0.000019 0.000007 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) = -234.695383260 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001135916 -0.001170386 0.002075314 2 6 0.001047481 0.002354493 -0.002097641 3 6 0.001417570 -0.002341982 -0.001898379 4 6 -0.001341531 0.001161646 0.001945936 5 1 0.000000662 0.000015195 -0.000003178 6 1 0.000004907 0.000015950 -0.000002390 7 1 0.000005427 -0.000010790 -0.000010015 8 1 0.000000525 -0.000012431 -0.000000628 9 6 0.000042933 -0.000036677 0.000012080 10 1 -0.000016138 0.000002182 0.000000368 11 1 -0.000003771 0.000008212 -0.000009095 12 1 -0.000015033 0.000008694 -0.000007858 13 6 -0.000037455 0.000035780 -0.000009693 14 1 0.000016369 -0.000012861 -0.000008023 15 1 0.000006359 -0.000007057 0.000008839 16 1 0.000007611 -0.000009969 0.000004364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354493 RMS 0.000866635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216027 RMS 0.000447631 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 22 out of 61 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= -1.20D-06 DEPred=-1.16D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 9.6547D-01 5.2573D-02 Trust test= 1.03D+00 RLast= 1.75D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00584 0.01057 0.01686 0.02911 Eigenvalues --- 0.03014 0.03588 0.03701 0.05894 0.06863 Eigenvalues --- 0.07100 0.07214 0.12100 0.13895 0.14156 Eigenvalues --- 0.15217 0.15947 0.15992 0.15999 0.16002 Eigenvalues --- 0.16099 0.16433 0.18416 0.20858 0.24962 Eigenvalues --- 0.25124 0.31436 0.32089 0.33899 0.34166 Eigenvalues --- 0.34418 0.34453 0.34549 0.34833 0.35108 Eigenvalues --- 0.35528 0.35604 0.35829 0.37923 0.57335 Eigenvalues --- 0.596421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.40271398D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09351 -0.09351 Iteration 1 RMS(Cart)= 0.00055510 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52066 0.00000 0.00002 -0.00000 0.00002 2.52068 R2 2.04795 0.00000 -0.00000 0.00001 0.00000 2.04795 R3 2.04692 0.00001 -0.00000 0.00002 0.00002 2.04694 R4 2.82590 -0.00003 -0.00007 -0.00005 -0.00011 2.82579 R5 2.84912 -0.00002 0.00001 -0.00011 -0.00010 2.84903 R6 2.52068 -0.00000 0.00002 -0.00000 0.00001 2.52070 R7 2.84909 -0.00001 0.00001 -0.00007 -0.00006 2.84903 R8 2.04691 0.00001 -0.00000 0.00004 0.00003 2.04694 R9 2.04794 0.00000 -0.00000 0.00001 0.00001 2.04795 R10 2.06758 0.00001 0.00000 0.00002 0.00002 2.06760 R11 2.06620 0.00001 -0.00000 0.00003 0.00003 2.06623 R12 2.06135 0.00001 0.00000 0.00005 0.00005 2.06139 R13 2.06615 0.00002 -0.00000 0.00006 0.00005 2.06620 R14 2.06136 0.00001 -0.00000 0.00003 0.00003 2.06139 R15 2.06763 -0.00000 0.00001 -0.00001 -0.00000 2.06763 A1 2.11530 0.00002 0.00002 0.00010 0.00012 2.11542 A2 2.13181 -0.00000 0.00003 -0.00003 -0.00000 2.13180 A3 2.03605 -0.00001 -0.00005 -0.00006 -0.00011 2.03594 A4 2.11889 -0.00004 0.00007 -0.00017 -0.00010 2.11879 A5 2.12086 0.00005 -0.00007 0.00005 -0.00002 2.12083 A6 2.04288 0.00002 0.00000 0.00011 0.00011 2.04300 A7 2.11890 -0.00005 0.00009 -0.00020 -0.00011 2.11879 A8 2.04297 0.00001 -0.00002 0.00009 0.00007 2.04304 A9 2.12076 0.00006 -0.00007 0.00010 0.00003 2.12079 A10 2.13187 -0.00000 0.00004 -0.00004 -0.00001 2.13186 A11 2.11526 0.00002 0.00001 0.00012 0.00013 2.11539 A12 2.03603 -0.00002 -0.00005 -0.00008 -0.00013 2.03590 A13 1.93337 0.00001 0.00001 0.00013 0.00014 1.93351 A14 1.94076 0.00000 0.00006 -0.00000 0.00005 1.94081 A15 1.94231 0.00001 -0.00002 0.00006 0.00004 1.94236 A16 1.85956 -0.00000 0.00001 0.00001 0.00002 1.85959 A17 1.89606 -0.00001 -0.00002 -0.00009 -0.00011 1.89595 A18 1.88902 -0.00001 -0.00005 -0.00011 -0.00016 1.88887 A19 1.94090 -0.00000 0.00003 -0.00003 -0.00000 1.94090 A20 1.94232 0.00001 -0.00001 0.00004 0.00003 1.94236 A21 1.93327 0.00002 0.00003 0.00016 0.00018 1.93345 A22 1.88909 -0.00001 -0.00004 -0.00013 -0.00017 1.88892 A23 1.85954 -0.00000 0.00001 0.00000 0.00001 1.85956 A24 1.89597 -0.00001 -0.00001 -0.00005 -0.00006 1.89591 D1 -3.11559 -0.00041 -0.00008 0.00034 0.00026 -3.11533 D2 -0.01102 0.00042 0.00008 -0.00015 -0.00007 -0.01110 D3 0.01786 -0.00041 -0.00011 0.00049 0.00037 0.01823 D4 3.12242 0.00042 0.00004 -0.00000 0.00004 3.12246 D5 2.19912 0.00222 0.00000 0.00000 0.00000 2.19912 D6 -0.90727 0.00142 -0.00009 0.00038 0.00029 -0.90698 D7 -0.90704 0.00143 -0.00015 0.00047 0.00032 -0.90671 D8 2.26977 0.00064 -0.00024 0.00085 0.00061 2.27038 D9 2.14553 -0.00040 0.00035 -0.00017 0.00018 2.14572 D10 -2.07326 -0.00039 0.00041 -0.00007 0.00034 -2.07292 D11 0.03419 -0.00040 0.00038 -0.00018 0.00020 0.03439 D12 -1.03154 0.00039 0.00050 -0.00064 -0.00014 -1.03168 D13 1.03285 0.00040 0.00056 -0.00055 0.00001 1.03286 D14 3.14030 0.00039 0.00053 -0.00065 -0.00013 3.14017 D15 0.01793 -0.00041 -0.00004 0.00027 0.00023 0.01816 D16 -3.11545 -0.00041 0.00000 0.00012 0.00012 -3.11533 D17 3.12275 0.00042 0.00006 -0.00013 -0.00007 3.12267 D18 -0.01064 0.00041 0.00010 -0.00028 -0.00018 -0.01082 D19 1.03105 0.00041 0.00052 0.00050 0.00102 1.03207 D20 3.13868 0.00039 0.00049 0.00034 0.00083 3.13951 D21 -1.03334 0.00040 0.00048 0.00041 0.00089 -1.03244 D22 -2.07529 -0.00038 0.00043 0.00089 0.00132 -2.07398 D23 0.03234 -0.00039 0.00039 0.00073 0.00112 0.03346 D24 2.14350 -0.00039 0.00038 0.00080 0.00119 2.14469 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-4.489159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318646 -1.150418 0.718644 2 6 0 -0.084704 -0.073023 1.469477 3 6 0 1.182971 0.072927 2.249064 4 6 0 1.958459 1.150450 2.119290 5 1 0 1.699791 1.970811 1.460951 6 1 0 2.888652 1.242084 2.667750 7 1 0 -1.227783 -1.242072 0.135948 8 1 0 0.385699 -1.970671 0.652369 9 6 0 -1.064024 1.071513 1.532316 10 1 0 -1.376636 1.258758 2.563980 11 1 0 -0.611905 1.999074 1.170719 12 1 0 -1.950983 0.867303 0.931037 13 6 0 1.568782 -1.071562 3.151438 14 1 0 1.686757 -1.999343 2.585048 15 1 0 2.505905 -0.867586 3.671175 16 1 0 0.789450 -1.258246 3.896381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333888 0.000000 3 C 2.468524 1.495345 0.000000 4 C 3.527181 2.468534 1.333896 0.000000 5 H 3.790406 2.713256 2.119007 1.083195 0.000000 6 H 4.450824 3.464998 2.109875 1.083726 1.844124 7 H 1.083728 2.109883 3.464999 4.450837 4.544111 8 H 1.083194 2.118964 2.713184 3.790360 4.232721 9 C 2.480852 1.507640 2.561228 3.079963 2.907319 10 H 3.213835 2.154220 2.838478 3.366354 3.344861 11 H 3.195257 2.158885 2.845075 2.868226 2.330016 12 H 2.604004 2.158038 3.491404 4.095834 3.850545 13 C 3.080112 2.561267 1.507642 2.480830 3.482950 14 H 2.868061 2.844869 2.158932 3.195614 4.126244 15 H 4.095792 3.491426 2.158035 2.603942 3.686652 16 H 3.367122 2.838795 2.154189 3.213479 4.145702 6 7 8 9 10 6 H 0.000000 7 H 5.433791 0.000000 8 H 4.544042 1.844145 0.000000 9 C 4.116059 2.707275 3.482942 0.000000 10 H 4.266583 3.488789 4.145996 1.094128 0.000000 11 H 3.881757 3.457612 4.125866 1.093404 1.753299 12 H 5.155453 2.367415 3.686711 1.090842 1.774715 13 C 2.707206 4.116191 2.907478 3.761116 3.801445 14 H 3.458068 3.881506 2.329983 4.255020 4.472140 15 H 2.367290 5.155433 3.850358 4.591210 4.563041 16 H 3.488241 4.267358 3.345770 3.801571 3.578062 11 12 13 14 15 11 H 0.000000 12 H 1.769599 0.000000 13 C 4.255285 4.591092 0.000000 14 H 4.824055 4.917984 1.093386 0.000000 15 H 4.918410 5.511991 1.090840 1.769618 0.000000 16 H 4.472489 4.563025 1.094143 1.753276 1.774697 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8210918 2.9754820 2.1941231 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6213514830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000163 -0.000018 0.000156 Rot= 1.000000 0.000007 -0.000013 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.695383314 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137049 -0.001190399 0.002082468 2 6 0.001039570 0.002324580 -0.002136830 3 6 0.001437864 -0.002318227 -0.001891867 4 6 -0.001342223 0.001184842 0.001952266 5 1 0.000000838 0.000002558 -0.000000502 6 1 0.000000391 0.000003364 0.000002216 7 1 0.000000550 -0.000001545 -0.000002827 8 1 0.000001441 -0.000002171 -0.000002012 9 6 0.000001796 -0.000001096 -0.000000860 10 1 -0.000003021 -0.000002165 -0.000001808 11 1 -0.000000301 0.000001086 0.000001414 12 1 -0.000001278 0.000000718 -0.000001550 13 6 -0.000007174 0.000003096 0.000006304 14 1 0.000004829 -0.000002430 -0.000003386 15 1 0.000001042 -0.000000669 0.000001213 16 1 0.000002723 -0.000001542 -0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324580 RMS 0.000867646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221950 RMS 0.000448705 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.40D-08 DEPred=-4.49D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.88D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00472 0.01070 0.01696 0.02901 Eigenvalues --- 0.03047 0.03585 0.03702 0.05880 0.06784 Eigenvalues --- 0.07071 0.07214 0.12090 0.13838 0.14134 Eigenvalues --- 0.15273 0.15944 0.15998 0.15999 0.16012 Eigenvalues --- 0.16125 0.16463 0.18466 0.19813 0.25001 Eigenvalues --- 0.25125 0.31461 0.32951 0.33809 0.34164 Eigenvalues --- 0.34451 0.34460 0.34596 0.34851 0.35247 Eigenvalues --- 0.35540 0.35603 0.35837 0.38059 0.57335 Eigenvalues --- 0.597471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.59760903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49117 -0.51412 0.02295 Iteration 1 RMS(Cart)= 0.00023887 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52068 -0.00001 0.00001 -0.00001 -0.00001 2.52068 R2 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R3 2.04694 0.00000 0.00001 0.00000 0.00001 2.04695 R4 2.82579 0.00001 -0.00004 0.00005 0.00001 2.82580 R5 2.84903 0.00000 -0.00005 0.00003 -0.00002 2.84901 R6 2.52070 -0.00001 0.00000 -0.00001 -0.00001 2.52069 R7 2.84903 0.00000 -0.00003 0.00002 -0.00002 2.84901 R8 2.04694 0.00000 0.00002 -0.00000 0.00001 2.04695 R9 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R10 2.06760 -0.00000 0.00001 -0.00001 -0.00000 2.06760 R11 2.06623 0.00000 0.00001 -0.00001 0.00000 2.06624 R12 2.06139 0.00000 0.00002 -0.00001 0.00001 2.06141 R13 2.06620 0.00000 0.00003 -0.00001 0.00002 2.06622 R14 2.06139 0.00000 0.00001 -0.00000 0.00001 2.06140 R15 2.06763 -0.00000 -0.00000 -0.00001 -0.00002 2.06761 A1 2.11542 0.00000 0.00005 -0.00001 0.00004 2.11546 A2 2.13180 0.00000 -0.00001 0.00002 0.00001 2.13181 A3 2.03594 -0.00000 -0.00004 -0.00001 -0.00005 2.03589 A4 2.11879 -0.00003 -0.00007 0.00001 -0.00005 2.11873 A5 2.12083 0.00005 0.00001 -0.00002 -0.00001 2.12082 A6 2.04300 0.00000 0.00005 0.00001 0.00007 2.04306 A7 2.11879 -0.00003 -0.00008 0.00003 -0.00004 2.11875 A8 2.04304 0.00000 0.00004 0.00001 0.00005 2.04309 A9 2.12079 0.00005 0.00003 -0.00004 -0.00001 2.12078 A10 2.13186 -0.00000 -0.00001 0.00002 0.00000 2.13187 A11 2.11539 0.00000 0.00006 -0.00001 0.00005 2.11544 A12 2.03590 -0.00000 -0.00005 -0.00000 -0.00005 2.03585 A13 1.93351 0.00000 0.00007 -0.00005 0.00002 1.93353 A14 1.94081 0.00000 0.00001 0.00002 0.00003 1.94085 A15 1.94236 0.00000 0.00003 -0.00003 -0.00000 1.94236 A16 1.85959 0.00000 0.00001 0.00000 0.00001 1.85960 A17 1.89595 -0.00000 -0.00005 0.00001 -0.00004 1.89592 A18 1.88887 -0.00000 -0.00007 0.00004 -0.00003 1.88884 A19 1.94090 -0.00000 -0.00001 -0.00000 -0.00001 1.94089 A20 1.94236 -0.00000 0.00002 -0.00003 -0.00001 1.94234 A21 1.93345 0.00000 0.00008 -0.00003 0.00005 1.93351 A22 1.88892 -0.00000 -0.00007 0.00001 -0.00006 1.88886 A23 1.85956 0.00000 0.00000 0.00002 0.00002 1.85958 A24 1.89591 -0.00000 -0.00003 0.00003 0.00000 1.89591 D1 -3.11533 -0.00041 0.00015 -0.00013 0.00002 -3.11531 D2 -0.01110 0.00041 -0.00005 0.00009 0.00003 -0.01106 D3 0.01823 -0.00041 0.00021 -0.00019 0.00002 0.01825 D4 3.12246 0.00042 0.00001 0.00002 0.00003 3.12250 D5 2.19912 0.00222 0.00000 0.00000 0.00000 2.19912 D6 -0.90698 0.00143 0.00016 -0.00005 0.00012 -0.90686 D7 -0.90671 0.00143 0.00019 -0.00021 -0.00001 -0.90673 D8 2.27038 0.00063 0.00036 -0.00026 0.00010 2.27048 D9 2.14572 -0.00040 0.00000 -0.00031 -0.00031 2.14541 D10 -2.07292 -0.00040 0.00006 -0.00032 -0.00026 -2.07318 D11 0.03439 -0.00040 0.00000 -0.00028 -0.00027 0.03412 D12 -1.03168 0.00039 -0.00019 -0.00010 -0.00029 -1.03198 D13 1.03286 0.00040 -0.00013 -0.00011 -0.00024 1.03262 D14 3.14017 0.00040 -0.00019 -0.00007 -0.00026 3.13991 D15 0.01816 -0.00041 0.00012 -0.00008 0.00004 0.01821 D16 -3.11533 -0.00042 0.00006 -0.00005 0.00001 -3.11533 D17 3.12267 0.00041 -0.00005 -0.00003 -0.00008 3.12260 D18 -0.01082 0.00041 -0.00011 0.00000 -0.00011 -0.01094 D19 1.03207 0.00040 0.00037 0.00013 0.00050 1.03258 D20 3.13951 0.00040 0.00029 0.00012 0.00041 3.13992 D21 -1.03244 0.00040 0.00032 0.00012 0.00044 -1.03200 D22 -2.07398 -0.00039 0.00054 0.00008 0.00062 -2.07336 D23 0.03346 -0.00040 0.00046 0.00007 0.00053 0.03399 D24 2.14469 -0.00040 0.00049 0.00007 0.00056 2.14525 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-7.927771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4953 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5076 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3339 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5076 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0837 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2044 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.1434 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.6507 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3976 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5147 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.055 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3979 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.0578 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.5121 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1467 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.203 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.6487 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.7821 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.2005 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.289 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5465 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6302 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.224 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.2053 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.2888 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.7786 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.2272 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5447 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6276 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.4952 -DE/DX = -0.0004 ! ! D2 D(7,1,2,9) -0.6358 -DE/DX = 0.0004 ! ! D3 D(8,1,2,3) 1.0446 -DE/DX = -0.0004 ! ! D4 D(8,1,2,9) 178.904 -DE/DX = 0.0004 ! ! D5 D(1,2,3,4) 126.0001 -DE/DX = 0.0022 ! ! D6 D(1,2,3,13) -51.966 -DE/DX = 0.0014 ! ! D7 D(9,2,3,4) -51.9509 -DE/DX = 0.0014 ! ! D8 D(9,2,3,13) 130.083 -DE/DX = 0.0006 ! ! D9 D(1,2,9,10) 122.9406 -DE/DX = -0.0004 ! ! D10 D(1,2,9,11) -118.7698 -DE/DX = -0.0004 ! ! D11 D(1,2,9,12) 1.9703 -DE/DX = -0.0004 ! ! D12 D(3,2,9,10) -59.111 -DE/DX = 0.0004 ! ! D13 D(3,2,9,11) 59.1786 -DE/DX = 0.0004 ! ! D14 D(3,2,9,12) 179.9187 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) 1.0406 -DE/DX = -0.0004 ! ! D16 D(2,3,4,6) -178.4955 -DE/DX = -0.0004 ! ! D17 D(13,3,4,5) 178.916 -DE/DX = 0.0004 ! ! D18 D(13,3,4,6) -0.6201 -DE/DX = 0.0004 ! ! D19 D(2,3,13,14) 59.1335 -DE/DX = 0.0004 ! ! D20 D(2,3,13,15) 179.8808 -DE/DX = 0.0004 ! ! D21 D(2,3,13,16) -59.1547 -DE/DX = 0.0004 ! ! D22 D(4,3,13,14) -118.8301 -DE/DX = -0.0004 ! ! D23 D(4,3,13,15) 1.9171 -DE/DX = -0.0004 ! ! D24 D(4,3,13,16) 122.8817 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01879213 RMS(Int)= 0.01031221 Iteration 2 RMS(Cart)= 0.00032992 RMS(Int)= 0.01031152 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01031152 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01031152 Iteration 1 RMS(Cart)= 0.01147946 RMS(Int)= 0.00630011 Iteration 2 RMS(Cart)= 0.00701430 RMS(Int)= 0.00700905 Iteration 3 RMS(Cart)= 0.00428623 RMS(Int)= 0.00801105 Iteration 4 RMS(Cart)= 0.00261925 RMS(Int)= 0.00876586 Iteration 5 RMS(Cart)= 0.00160060 RMS(Int)= 0.00926678 Iteration 6 RMS(Cart)= 0.00097811 RMS(Int)= 0.00958522 Iteration 7 RMS(Cart)= 0.00059771 RMS(Int)= 0.00978394 Iteration 8 RMS(Cart)= 0.00036526 RMS(Int)= 0.00990682 Iteration 9 RMS(Cart)= 0.00022321 RMS(Int)= 0.00998242 Iteration 10 RMS(Cart)= 0.00013640 RMS(Int)= 0.01002881 Iteration 11 RMS(Cart)= 0.00008335 RMS(Int)= 0.01005723 Iteration 12 RMS(Cart)= 0.00005094 RMS(Int)= 0.01007462 Iteration 13 RMS(Cart)= 0.00003113 RMS(Int)= 0.01008526 Iteration 14 RMS(Cart)= 0.00001902 RMS(Int)= 0.01009176 Iteration 15 RMS(Cart)= 0.00001162 RMS(Int)= 0.01009574 Iteration 16 RMS(Cart)= 0.00000710 RMS(Int)= 0.01009817 Iteration 17 RMS(Cart)= 0.00000434 RMS(Int)= 0.01009965 Iteration 18 RMS(Cart)= 0.00000265 RMS(Int)= 0.01010056 Iteration 19 RMS(Cart)= 0.00000162 RMS(Int)= 0.01010112 Iteration 20 RMS(Cart)= 0.00000099 RMS(Int)= 0.01010146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340050 -1.171557 0.751215 2 6 0 -0.077192 -0.070348 1.456766 3 6 0 1.190942 0.070299 2.236594 4 6 0 1.939165 1.171540 2.152903 5 1 0 1.665807 2.007500 1.520548 6 1 0 2.860963 1.268117 2.714556 7 1 0 -1.257192 -1.268163 0.181995 8 1 0 0.347684 -2.007461 0.709850 9 6 0 -1.044028 1.085426 1.505816 10 1 0 -1.341539 1.299259 2.536817 11 1 0 -0.587268 1.999853 1.117469 12 1 0 -1.940648 0.876813 0.920549 13 6 0 1.583423 -1.085425 3.121616 14 1 0 1.723849 -1.999913 2.538872 15 1 0 2.510292 -0.876769 3.657669 16 1 0 0.797578 -1.299171 3.852352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334001 0.000000 3 C 2.468298 1.495352 0.000000 4 C 3.556635 2.468317 1.334006 0.000000 5 H 3.836892 2.712852 2.119190 1.083248 0.000000 6 H 4.478080 3.465007 2.110020 1.083740 1.844110 7 H 1.083741 2.110024 3.464999 4.478094 4.589729 8 H 1.083247 2.119153 2.712770 3.836830 4.302859 9 C 2.481730 1.507645 2.561174 3.053781 2.862454 10 H 3.208783 2.154276 2.830889 3.305559 3.252466 11 H 3.202047 2.158943 2.852657 2.853260 2.288860 12 H 2.605074 2.158034 3.491318 4.081484 3.826875 13 C 3.053844 2.561200 1.507648 2.481702 3.483732 14 H 2.853344 2.852704 2.158967 3.202100 4.135180 15 H 4.081522 3.491327 2.158026 2.605010 3.687743 16 H 3.305682 2.830912 2.154265 3.208701 4.138261 6 7 8 9 10 6 H 0.000000 7 H 5.459467 0.000000 8 H 4.589644 1.844132 0.000000 9 C 4.091868 2.708749 3.483730 0.000000 10 H 4.206374 3.484818 4.138318 1.094167 0.000000 11 H 3.869938 3.464656 4.135077 1.093444 1.753370 12 H 5.140725 2.369281 3.687804 1.090864 1.774744 13 C 2.708683 4.091926 2.862484 3.771856 3.818914 14 H 3.464666 3.870005 2.288932 4.271729 4.503459 15 H 2.369170 5.140762 3.826876 4.594984 4.563771 16 H 3.484696 4.206490 3.252598 3.818907 3.613626 11 12 13 14 15 11 H 0.000000 12 H 1.769642 0.000000 13 C 4.271703 4.595013 0.000000 14 H 4.833196 4.931842 1.093435 0.000000 15 H 4.931780 5.511601 1.090861 1.769647 0.000000 16 H 4.503437 4.563799 1.094173 1.753352 1.774744 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8142310 3.0231840 2.1719516 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7233800978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.29D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001871 -0.000054 -0.003129 Rot= 1.000000 0.000010 -0.000009 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) = -234.695891130 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001173057 -0.000978212 0.001220023 2 6 0.000999846 0.000613260 0.000497907 3 6 -0.000892434 -0.000605619 -0.000664608 4 6 -0.000559493 0.000974424 0.001594935 5 1 0.000203227 -0.000164538 0.000029439 6 1 0.000053162 -0.000023213 -0.000119732 7 1 0.000085852 0.000023473 -0.000105734 8 1 -0.000118179 0.000162726 -0.000171212 9 6 0.000476646 0.000432767 -0.001043746 10 1 0.000160408 -0.000214447 -0.000093550 11 1 -0.000322783 0.000098726 -0.000078950 12 1 0.000103726 0.000033185 -0.000100194 13 6 0.000711779 -0.000431987 -0.000892522 14 1 0.000218982 -0.000097501 0.000251234 15 1 0.000040873 -0.000034939 -0.000135877 16 1 0.000011447 0.000211894 -0.000187412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594935 RMS 0.000549062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558177 RMS 0.000452642 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00472 0.01072 0.01693 0.02901 Eigenvalues --- 0.03046 0.03585 0.03702 0.05880 0.06784 Eigenvalues --- 0.07071 0.07214 0.12091 0.13838 0.14136 Eigenvalues --- 0.15274 0.15944 0.15998 0.15999 0.16012 Eigenvalues --- 0.16126 0.16464 0.18501 0.19816 0.25010 Eigenvalues --- 0.25131 0.31461 0.32949 0.33809 0.34162 Eigenvalues --- 0.34451 0.34460 0.34595 0.34851 0.35247 Eigenvalues --- 0.35539 0.35603 0.35837 0.38056 0.57335 Eigenvalues --- 0.597481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.86191898D-04 EMin= 2.64631108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04350914 RMS(Int)= 0.00065279 Iteration 2 RMS(Cart)= 0.00103319 RMS(Int)= 0.00010978 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010978 Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00001414 RMS(Int)= 0.00002652 Iteration 4 RMS(Cart)= 0.00000862 RMS(Int)= 0.00002901 Iteration 5 RMS(Cart)= 0.00000525 RMS(Int)= 0.00003066 Iteration 6 RMS(Cart)= 0.00000320 RMS(Int)= 0.00003170 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00003235 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003275 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52090 0.00039 0.00000 0.00144 0.00144 2.52233 R2 2.04797 -0.00002 0.00000 -0.00022 -0.00022 2.04775 R3 2.04704 -0.00019 0.00000 -0.00077 -0.00077 2.04627 R4 2.82581 -0.00026 0.00000 -0.00308 -0.00308 2.82273 R5 2.84904 -0.00004 0.00000 0.00081 0.00081 2.84985 R6 2.52091 0.00039 0.00000 0.00136 0.00136 2.52226 R7 2.84904 -0.00004 0.00000 0.00070 0.00070 2.84974 R8 2.04704 -0.00019 0.00000 -0.00082 -0.00082 2.04622 R9 2.04797 -0.00002 0.00000 -0.00023 -0.00023 2.04774 R10 2.06768 -0.00017 0.00000 -0.00070 -0.00070 2.06698 R11 2.06631 -0.00002 0.00000 -0.00036 -0.00036 2.06595 R12 2.06143 -0.00004 0.00000 -0.00029 -0.00029 2.06114 R13 2.06629 -0.00002 0.00000 -0.00022 -0.00022 2.06607 R14 2.06143 -0.00004 0.00000 -0.00025 -0.00025 2.06118 R15 2.06769 -0.00018 0.00000 -0.00085 -0.00085 2.06684 A1 2.11547 -0.00002 0.00000 -0.00148 -0.00148 2.11399 A2 2.13188 0.00011 0.00000 0.00297 0.00297 2.13485 A3 2.03582 -0.00009 0.00000 -0.00149 -0.00149 2.03432 A4 2.11831 0.00045 0.00000 0.00131 0.00100 2.11931 A5 2.12196 -0.00086 0.00000 -0.00734 -0.00764 2.11432 A6 2.04292 0.00042 0.00000 0.00610 0.00579 2.04870 A7 2.11833 0.00044 0.00000 0.00157 0.00123 2.11956 A8 2.04295 0.00042 0.00000 0.00599 0.00565 2.04860 A9 2.12191 -0.00086 0.00000 -0.00748 -0.00781 2.11410 A10 2.13193 0.00010 0.00000 0.00286 0.00286 2.13479 A11 2.11545 -0.00002 0.00000 -0.00139 -0.00139 2.11406 A12 2.03578 -0.00009 0.00000 -0.00147 -0.00147 2.03431 A13 1.93354 -0.00036 0.00000 -0.00022 -0.00022 1.93332 A14 1.94085 0.00052 0.00000 0.00365 0.00365 1.94450 A15 1.94232 -0.00011 0.00000 -0.00221 -0.00221 1.94011 A16 1.85960 0.00002 0.00000 0.00137 0.00137 1.86096 A17 1.89592 0.00017 0.00000 0.00052 0.00052 1.89644 A18 1.88885 -0.00024 0.00000 -0.00307 -0.00306 1.88579 A19 1.94089 0.00052 0.00000 0.00320 0.00320 1.94409 A20 1.94231 -0.00011 0.00000 -0.00227 -0.00227 1.94004 A21 1.93352 -0.00036 0.00000 0.00015 0.00015 1.93366 A22 1.88888 -0.00024 0.00000 -0.00349 -0.00349 1.88539 A23 1.85958 0.00002 0.00000 0.00154 0.00154 1.86112 A24 1.89592 0.00017 0.00000 0.00092 0.00092 1.89684 D1 -3.13485 0.00008 0.00000 0.02633 0.02622 -3.10864 D2 0.00849 0.00015 0.00000 -0.02108 -0.02097 -0.01248 D3 -0.00129 -0.00016 0.00000 0.02626 0.02615 0.02485 D4 -3.14114 -0.00010 0.00000 -0.02115 -0.02104 3.12101 D5 2.30383 0.00156 0.00000 0.00000 0.00000 2.30383 D6 -0.83957 0.00150 0.00000 0.04751 0.04765 -0.79192 D7 -0.83943 0.00150 0.00000 0.04534 0.04547 -0.79396 D8 2.30035 0.00143 0.00000 0.09285 0.09312 2.39347 D9 2.12667 -0.00011 0.00000 0.02537 0.02531 2.15198 D10 -2.09192 0.00002 0.00000 0.02927 0.02922 -2.06270 D11 0.01538 -0.00000 0.00000 0.02636 0.02630 0.04168 D12 -1.01325 -0.00005 0.00000 -0.02008 -0.02003 -1.03328 D13 1.05135 0.00008 0.00000 -0.01618 -0.01612 1.03523 D14 -3.12454 0.00006 0.00000 -0.01909 -0.01904 3.13961 D15 -0.00134 -0.00016 0.00000 0.02742 0.02731 0.02597 D16 -3.13487 0.00008 0.00000 0.02681 0.02669 -3.10818 D17 -3.14104 -0.00010 0.00000 -0.02226 -0.02214 3.12001 D18 0.00861 0.00014 0.00000 -0.02287 -0.02275 -0.01414 D19 1.05131 0.00008 0.00000 -0.00912 -0.00906 1.04225 D20 -3.12453 0.00006 0.00000 -0.01292 -0.01286 -3.13739 D21 -1.01327 -0.00005 0.00000 -0.01319 -0.01313 -1.02640 D22 -2.09209 0.00002 0.00000 0.03850 0.03844 -2.05365 D23 0.01525 -0.00000 0.00000 0.03470 0.03464 0.04989 D24 2.12651 -0.00011 0.00000 0.03443 0.03437 2.16088 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.106289 0.001800 NO RMS Displacement 0.043349 0.001200 NO Predicted change in Energy=-1.482189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356524 -1.176167 0.783974 2 6 0 -0.094853 -0.072413 1.487424 3 6 0 1.171550 0.072972 2.266072 4 6 0 1.918770 1.175621 2.180533 5 1 0 1.634710 2.021160 1.566641 6 1 0 2.852175 1.263303 2.723941 7 1 0 -1.262844 -1.264240 0.196550 8 1 0 0.319216 -2.021981 0.761305 9 6 0 -1.042529 1.100672 1.479141 10 1 0 -1.358452 1.351307 2.495886 11 1 0 -0.566233 1.995638 1.070022 12 1 0 -1.929135 0.886358 0.881105 13 6 0 1.606512 -1.100149 3.107924 14 1 0 1.763299 -1.993081 2.496834 15 1 0 2.537081 -0.883581 3.634069 16 1 0 0.839041 -1.355417 3.844168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334762 0.000000 3 C 2.468193 1.493723 0.000000 4 C 3.557844 2.468333 1.334725 0.000000 5 H 3.847139 2.716746 2.121121 1.082816 0.000000 6 H 4.473280 3.463825 2.109746 1.083617 1.842801 7 H 1.083623 2.109742 3.463717 4.473453 4.589860 8 H 1.082838 2.121206 2.716546 3.846744 4.327363 9 C 2.477470 1.508074 2.564678 3.044152 2.832413 10 H 3.212885 2.154218 2.843917 3.297044 3.204874 11 H 3.191575 2.161771 2.854307 2.842692 2.256419 12 H 2.595486 2.156723 3.491988 4.071678 3.802463 13 C 3.043031 2.564548 1.508018 2.477234 3.481223 14 H 2.845152 2.856677 2.161480 3.188243 4.122611 15 H 4.072051 3.491870 2.156637 2.595263 3.677779 16 H 3.290334 2.841215 2.154355 3.215533 4.149879 6 7 8 9 10 6 H 0.000000 7 H 5.450648 0.000000 8 H 4.589216 1.842833 0.000000 9 C 4.092029 2.699331 3.481465 0.000000 10 H 4.217717 3.483844 4.147579 1.093799 0.000000 11 H 3.867463 3.446016 4.125601 1.093252 1.753813 12 H 5.138001 2.353217 3.678025 1.090710 1.774648 13 C 2.699078 4.090993 2.830817 3.809720 3.895541 14 H 3.441114 3.870408 2.257935 4.298800 4.574960 15 H 2.353025 5.138177 3.803636 4.625428 4.633073 16 H 3.487881 4.210861 3.196650 3.894359 3.738074 11 12 13 14 15 11 H 0.000000 12 H 1.767398 0.000000 13 C 4.296249 4.626633 0.000000 14 H 4.834500 4.953364 1.093317 0.000000 15 H 4.949221 5.537019 1.090729 1.767210 0.000000 16 H 4.571679 4.633368 1.093723 1.753904 1.774856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8467375 3.0353166 2.1496705 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7178540355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.21D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.010753 -0.000781 0.016638 Rot= 1.000000 0.000129 -0.000087 0.000009 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696036495 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001412088 -0.001379758 0.002274486 2 6 0.001541426 0.002376418 -0.002281296 3 6 0.001387329 -0.002420925 -0.002502380 4 6 -0.001442488 0.001457738 0.002335433 5 1 -0.000025658 -0.000010008 0.000035049 6 1 0.000013436 -0.000024692 -0.000004705 7 1 0.000001840 0.000020752 -0.000013683 8 1 -0.000034937 0.000026226 0.000058411 9 6 0.000088125 -0.000041214 0.000017145 10 1 -0.000034415 0.000051980 0.000044233 11 1 0.000007944 -0.000025316 -0.000036424 12 1 -0.000005276 -0.000004638 0.000040322 13 6 -0.000008970 0.000002336 -0.000070582 14 1 -0.000000171 0.000020395 -0.000005528 15 1 -0.000055433 -0.000000366 0.000025477 16 1 -0.000020664 -0.000048929 0.000084043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502380 RMS 0.000979512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617518 RMS 0.000531970 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 23 out of 61 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= -1.45D-04 DEPred=-1.48D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 9.6547D-01 4.7913D-01 Trust test= 9.81D-01 RLast= 1.60D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00474 0.01099 0.01694 0.02901 Eigenvalues --- 0.03048 0.03586 0.03709 0.05882 0.06770 Eigenvalues --- 0.07083 0.07192 0.12098 0.13846 0.14205 Eigenvalues --- 0.15298 0.15948 0.15998 0.15999 0.16013 Eigenvalues --- 0.16146 0.16468 0.18362 0.19889 0.24996 Eigenvalues --- 0.25119 0.31463 0.32940 0.33832 0.34164 Eigenvalues --- 0.34452 0.34463 0.34612 0.34852 0.35253 Eigenvalues --- 0.35543 0.35603 0.35837 0.38113 0.57335 Eigenvalues --- 0.596761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.91563520D-06 EMin= 2.60256917D-03 Quartic linear search produced a step of 0.00476. Iteration 1 RMS(Cart)= 0.00446288 RMS(Int)= 0.00001604 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52233 0.00016 0.00001 0.00028 0.00029 2.52262 R2 2.04775 0.00000 -0.00000 0.00001 0.00001 2.04776 R3 2.04627 -0.00004 -0.00000 -0.00015 -0.00015 2.04612 R4 2.82273 -0.00028 -0.00001 -0.00110 -0.00112 2.82161 R5 2.84985 -0.00005 0.00000 0.00002 0.00002 2.84987 R6 2.52226 0.00021 0.00001 0.00036 0.00036 2.52263 R7 2.84974 0.00001 0.00000 0.00022 0.00022 2.84996 R8 2.04622 -0.00002 -0.00000 -0.00009 -0.00009 2.04613 R9 2.04774 0.00001 -0.00000 0.00001 0.00001 2.04774 R10 2.06698 0.00006 -0.00000 0.00008 0.00008 2.06706 R11 2.06595 -0.00000 -0.00000 0.00005 0.00005 2.06600 R12 2.06114 -0.00002 -0.00000 -0.00009 -0.00010 2.06105 R13 2.06607 -0.00001 -0.00000 0.00002 0.00002 2.06609 R14 2.06118 -0.00003 -0.00000 -0.00012 -0.00012 2.06106 R15 2.06684 0.00008 -0.00000 0.00012 0.00012 2.06696 A1 2.11399 -0.00000 -0.00001 -0.00014 -0.00015 2.11384 A2 2.13485 -0.00003 0.00001 -0.00027 -0.00026 2.13459 A3 2.03432 0.00003 -0.00001 0.00042 0.00041 2.03473 A4 2.11931 0.00013 0.00000 0.00082 0.00082 2.12013 A5 2.11432 0.00007 -0.00004 -0.00014 -0.00018 2.11414 A6 2.04870 -0.00016 0.00003 -0.00073 -0.00070 2.04800 A7 2.11956 0.00008 0.00001 0.00064 0.00064 2.12020 A8 2.04860 -0.00015 0.00003 -0.00058 -0.00056 2.04804 A9 2.11410 0.00011 -0.00004 -0.00005 -0.00009 2.11401 A10 2.13479 -0.00001 0.00001 -0.00019 -0.00018 2.13462 A11 2.11406 -0.00001 -0.00001 -0.00022 -0.00023 2.11384 A12 2.03431 0.00002 -0.00001 0.00041 0.00040 2.03471 A13 1.93332 0.00007 -0.00000 0.00057 0.00057 1.93389 A14 1.94450 -0.00005 0.00002 -0.00052 -0.00050 1.94400 A15 1.94011 -0.00000 -0.00001 -0.00002 -0.00003 1.94008 A16 1.86096 0.00000 0.00001 0.00005 0.00006 1.86102 A17 1.89644 -0.00003 0.00000 -0.00007 -0.00006 1.89637 A18 1.88579 0.00001 -0.00001 -0.00002 -0.00003 1.88576 A19 1.94409 -0.00003 0.00002 -0.00031 -0.00029 1.94380 A20 1.94004 0.00000 -0.00001 0.00002 0.00001 1.94005 A21 1.93366 0.00007 0.00000 0.00048 0.00048 1.93414 A22 1.88539 0.00002 -0.00002 0.00008 0.00006 1.88545 A23 1.86112 -0.00001 0.00001 0.00002 0.00003 1.86114 A24 1.89684 -0.00005 0.00000 -0.00030 -0.00029 1.89654 D1 -3.10864 -0.00046 0.00012 0.00057 0.00069 -3.10795 D2 -0.01248 0.00049 -0.00010 -0.00094 -0.00104 -0.01352 D3 0.02485 -0.00043 0.00012 0.00159 0.00172 0.02657 D4 3.12101 0.00052 -0.00010 0.00009 -0.00001 3.12100 D5 2.30383 0.00262 0.00000 0.00000 0.00000 2.30383 D6 -0.79192 0.00167 0.00023 -0.00015 0.00008 -0.79184 D7 -0.79396 0.00169 0.00022 0.00143 0.00165 -0.79231 D8 2.39347 0.00074 0.00044 0.00128 0.00173 2.39520 D9 2.15198 -0.00044 0.00012 0.00903 0.00915 2.16113 D10 -2.06270 -0.00042 0.00014 0.00913 0.00927 -2.05343 D11 0.04168 -0.00044 0.00013 0.00874 0.00886 0.05055 D12 -1.03328 0.00048 -0.00010 0.00762 0.00753 -1.02575 D13 1.03523 0.00050 -0.00008 0.00772 0.00765 1.04288 D14 3.13961 0.00048 -0.00009 0.00733 0.00725 -3.13633 D15 0.02597 -0.00046 0.00013 0.00012 0.00025 0.02622 D16 -3.10818 -0.00047 0.00013 -0.00005 0.00007 -3.10810 D17 3.12001 0.00052 -0.00011 0.00026 0.00016 3.12017 D18 -0.01414 0.00051 -0.00011 0.00009 -0.00002 -0.01416 D19 1.04225 0.00049 -0.00004 0.00593 0.00588 1.04814 D20 -3.13739 0.00049 -0.00006 0.00583 0.00577 -3.13162 D21 -1.02640 0.00047 -0.00006 0.00579 0.00573 -1.02068 D22 -2.05365 -0.00046 0.00018 0.00576 0.00594 -2.04771 D23 0.04989 -0.00046 0.00016 0.00566 0.00583 0.05572 D24 2.16088 -0.00047 0.00016 0.00562 0.00578 2.16666 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015303 0.001800 NO RMS Displacement 0.004463 0.001200 NO Predicted change in Energy=-1.523740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356886 -1.176350 0.783912 2 6 0 -0.094874 -0.072922 1.488038 3 6 0 1.171058 0.073054 2.266208 4 6 0 1.918166 1.176069 2.181410 5 1 0 1.633729 2.021890 1.568167 6 1 0 2.851506 1.263354 2.724999 7 1 0 -1.263239 -1.263675 0.196422 8 1 0 0.318265 -2.022546 0.761767 9 6 0 -1.041691 1.100867 1.479080 10 1 0 -1.351551 1.357826 2.496156 11 1 0 -0.566783 1.992890 1.061925 12 1 0 -1.931922 0.884055 0.887457 13 6 0 1.606383 -1.100572 3.107379 14 1 0 1.769105 -1.991340 2.494668 15 1 0 2.533744 -0.881978 3.638196 16 1 0 0.836776 -1.360620 3.839806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334915 0.000000 3 C 2.468365 1.493132 0.000000 4 C 3.558474 2.468415 1.334916 0.000000 5 H 3.847901 2.717117 2.121152 1.082767 0.000000 6 H 4.473674 3.463649 2.109788 1.083620 1.842992 7 H 1.083626 2.109796 3.463619 4.473685 4.590103 8 H 1.082759 2.121129 2.717009 3.847883 4.328763 9 C 2.477485 1.508085 2.563635 3.042971 2.830917 10 H 3.216083 2.154664 2.840259 3.289855 3.195941 11 H 3.188327 2.161445 2.855899 2.845244 2.258180 12 H 2.595521 2.156675 3.491012 4.072193 3.804195 13 C 3.042806 2.563710 1.508136 2.477442 3.481334 14 H 2.847935 2.857980 2.161383 3.186350 4.121012 15 H 4.073001 3.491044 2.156699 2.595519 3.677974 16 H 3.285920 2.838477 2.154849 3.217836 4.151729 6 7 8 9 10 6 H 0.000000 7 H 5.450752 0.000000 8 H 4.590069 1.843001 0.000000 9 C 4.090928 2.699139 3.481340 0.000000 10 H 4.210341 3.488387 4.150097 1.093839 0.000000 11 H 3.870754 3.440837 4.122758 1.093280 1.753906 12 H 5.138249 2.353171 3.677971 1.090659 1.774599 13 C 2.699017 4.090843 2.830402 3.809197 3.894443 14 H 3.437685 3.873827 2.260278 4.300434 4.577708 15 H 2.353157 5.138927 3.805665 4.623547 4.627796 16 H 3.491012 4.206388 3.190818 3.893659 3.739535 11 12 13 14 15 11 H 0.000000 12 H 1.767359 0.000000 13 C 4.298376 4.624543 0.000000 14 H 4.835619 4.954657 1.093325 0.000000 15 H 4.951293 5.534222 1.090665 1.767205 0.000000 16 H 4.575219 4.628242 1.093786 1.753978 1.774668 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8460364 3.0369582 2.1497214 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7281132257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.21D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000022 0.000261 0.000147 Rot= 1.000000 -0.000050 0.000025 -0.000007 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) = -234.696038161 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398155 -0.001255882 0.002487745 2 6 0.001311120 0.002458554 -0.002562290 3 6 0.001695260 -0.002469178 -0.002298381 4 6 -0.001599808 0.001262276 0.002369592 5 1 -0.000003475 0.000015034 0.000011676 6 1 -0.000002448 -0.000000907 -0.000007769 7 1 0.000010495 -0.000001190 0.000002529 8 1 0.000002951 -0.000012122 0.000003827 9 6 0.000034337 -0.000017704 0.000031968 10 1 -0.000009018 0.000007424 0.000004919 11 1 -0.000005966 0.000002369 -0.000027604 12 1 -0.000018802 0.000008301 -0.000007966 13 6 -0.000019317 0.000015026 -0.000041811 14 1 0.000001660 -0.000003107 -0.000003398 15 1 0.000006792 -0.000006065 0.000010162 16 1 -0.000005626 -0.000002828 0.000026801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562290 RMS 0.001000821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002637873 RMS 0.000531919 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 23 out of 61 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= -1.67D-06 DEPred=-1.52D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 9.6547D-01 7.5571D-02 Trust test= 1.09D+00 RLast= 2.52D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00247 0.00446 0.01095 0.01717 0.02903 Eigenvalues --- 0.03012 0.03587 0.03696 0.05885 0.06747 Eigenvalues --- 0.07065 0.07191 0.12130 0.13904 0.14249 Eigenvalues --- 0.15283 0.15938 0.15994 0.15998 0.16012 Eigenvalues --- 0.16092 0.16452 0.18585 0.19965 0.24986 Eigenvalues --- 0.25182 0.31496 0.33033 0.33850 0.34184 Eigenvalues --- 0.34452 0.34457 0.34535 0.34841 0.35184 Eigenvalues --- 0.35527 0.35603 0.35844 0.38028 0.57338 Eigenvalues --- 0.598161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.96421689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19563 -0.19563 Iteration 1 RMS(Cart)= 0.00113649 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52262 0.00001 0.00006 -0.00002 0.00003 2.52266 R2 2.04776 -0.00001 0.00000 -0.00003 -0.00003 2.04773 R3 2.04612 0.00001 -0.00003 0.00004 0.00001 2.04613 R4 2.82161 -0.00002 -0.00022 0.00013 -0.00009 2.82152 R5 2.84987 -0.00000 0.00000 0.00001 0.00002 2.84988 R6 2.52263 0.00001 0.00007 -0.00003 0.00004 2.52266 R7 2.84996 -0.00001 0.00004 -0.00007 -0.00002 2.84994 R8 2.04613 0.00001 -0.00002 0.00001 -0.00000 2.04613 R9 2.04774 -0.00001 0.00000 -0.00002 -0.00002 2.04772 R10 2.06706 0.00001 0.00001 -0.00000 0.00001 2.06707 R11 2.06600 0.00001 0.00001 0.00003 0.00004 2.06604 R12 2.06105 0.00002 -0.00002 0.00006 0.00004 2.06109 R13 2.06609 0.00000 0.00000 0.00001 0.00001 2.06610 R14 2.06106 0.00001 -0.00002 0.00004 0.00002 2.06108 R15 2.06696 0.00002 0.00002 0.00004 0.00006 2.06702 A1 2.11384 0.00000 -0.00003 -0.00001 -0.00004 2.11380 A2 2.13459 -0.00000 -0.00005 0.00004 -0.00001 2.13458 A3 2.03473 -0.00000 0.00008 -0.00002 0.00006 2.03479 A4 2.12013 -0.00004 0.00016 -0.00021 -0.00005 2.12008 A5 2.11414 0.00008 -0.00004 -0.00000 -0.00004 2.11410 A6 2.04800 -0.00000 -0.00014 0.00021 0.00007 2.04807 A7 2.12020 -0.00002 0.00013 -0.00008 0.00004 2.12024 A8 2.04804 -0.00003 -0.00011 0.00007 -0.00004 2.04800 A9 2.11401 0.00009 -0.00002 -0.00000 -0.00002 2.11399 A10 2.13462 0.00001 -0.00003 0.00008 0.00005 2.13466 A11 2.11384 -0.00000 -0.00004 -0.00004 -0.00008 2.11375 A12 2.03471 -0.00001 0.00008 -0.00004 0.00004 2.03475 A13 1.93389 0.00001 0.00011 0.00004 0.00015 1.93404 A14 1.94400 -0.00000 -0.00010 0.00005 -0.00005 1.94394 A15 1.94008 0.00001 -0.00001 0.00002 0.00001 1.94010 A16 1.86102 0.00000 0.00001 0.00008 0.00010 1.86112 A17 1.89637 -0.00001 -0.00001 -0.00001 -0.00002 1.89635 A18 1.88576 -0.00002 -0.00001 -0.00019 -0.00019 1.88556 A19 1.94380 -0.00000 -0.00006 0.00005 -0.00001 1.94378 A20 1.94005 0.00001 0.00000 0.00001 0.00002 1.94006 A21 1.93414 0.00001 0.00009 -0.00002 0.00007 1.93422 A22 1.88545 -0.00000 0.00001 -0.00004 -0.00003 1.88542 A23 1.86114 0.00000 0.00001 0.00005 0.00005 1.86119 A24 1.89654 -0.00001 -0.00006 -0.00005 -0.00010 1.89644 D1 -3.10795 -0.00049 0.00013 0.00003 0.00016 -3.10778 D2 -0.01352 0.00049 -0.00020 -0.00009 -0.00029 -0.01381 D3 0.02657 -0.00048 0.00034 0.00010 0.00043 0.02700 D4 3.12100 0.00050 -0.00000 -0.00002 -0.00002 3.12098 D5 2.30383 0.00264 0.00000 0.00000 0.00000 2.30383 D6 -0.79184 0.00169 0.00002 0.00055 0.00056 -0.79128 D7 -0.79231 0.00169 0.00032 0.00012 0.00044 -0.79187 D8 2.39520 0.00075 0.00034 0.00066 0.00100 2.39620 D9 2.16113 -0.00047 0.00179 0.00083 0.00262 2.16374 D10 -2.05343 -0.00045 0.00181 0.00099 0.00280 -2.05063 D11 0.05055 -0.00047 0.00173 0.00080 0.00253 0.05308 D12 -1.02575 0.00047 0.00147 0.00070 0.00218 -1.02357 D13 1.04288 0.00049 0.00150 0.00087 0.00236 1.04524 D14 -3.13633 0.00047 0.00142 0.00067 0.00209 -3.13424 D15 0.02622 -0.00047 0.00005 0.00076 0.00081 0.02703 D16 -3.10810 -0.00048 0.00001 0.00044 0.00045 -3.10765 D17 3.12017 0.00050 0.00003 0.00020 0.00023 3.12040 D18 -0.01416 0.00049 -0.00000 -0.00012 -0.00013 -0.01429 D19 1.04814 0.00047 0.00115 -0.00144 -0.00029 1.04785 D20 -3.13162 0.00047 0.00113 -0.00145 -0.00033 -3.13194 D21 -1.02068 0.00046 0.00112 -0.00152 -0.00040 -1.02107 D22 -2.04771 -0.00047 0.00116 -0.00090 0.00026 -2.04745 D23 0.05572 -0.00047 0.00114 -0.00091 0.00023 0.05595 D24 2.16666 -0.00048 0.00113 -0.00097 0.00016 2.16682 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005176 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-1.018738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356766 -1.176318 0.784060 2 6 0 -0.094966 -0.072883 1.488288 3 6 0 1.170823 0.073114 2.266601 4 6 0 1.917915 1.176179 2.182010 5 1 0 1.633209 2.022364 1.569398 6 1 0 2.851360 1.263196 2.725439 7 1 0 -1.262953 -1.263603 0.196339 8 1 0 0.318304 -2.022595 0.762290 9 6 0 -1.041658 1.101012 1.478758 10 1 0 -1.350054 1.359863 2.495806 11 1 0 -0.567274 1.992203 1.059185 12 1 0 -1.932786 0.883345 0.888762 13 6 0 1.606455 -1.100841 3.107131 14 1 0 1.769231 -1.991283 2.493950 15 1 0 2.533883 -0.882380 3.637906 16 1 0 0.837064 -1.361370 3.839664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334932 0.000000 3 C 2.468306 1.493086 0.000000 4 C 3.558465 2.468419 1.334936 0.000000 5 H 3.848158 2.717210 2.121196 1.082765 0.000000 6 H 4.473505 3.463594 2.109747 1.083608 1.843002 7 H 1.083610 2.109773 3.463533 4.473628 4.590276 8 H 1.082765 2.121142 2.716935 3.847923 4.329214 9 C 2.477481 1.508093 2.563658 3.042907 2.830551 10 H 3.216972 2.154785 2.839557 3.288135 3.193274 11 H 3.187402 2.161431 2.856875 2.846540 2.259060 12 H 2.595575 2.156707 3.491032 4.072608 3.804859 13 C 3.042465 2.563627 1.508124 2.477433 3.481343 14 H 2.847412 2.857769 2.161369 3.186256 4.121003 15 H 4.072676 3.490987 2.156706 2.595518 3.677972 16 H 3.285756 2.838635 2.154917 3.217951 4.151820 6 7 8 9 10 6 H 0.000000 7 H 5.450563 0.000000 8 H 4.589853 1.843026 0.000000 9 C 4.090979 2.699069 3.481342 0.000000 10 H 4.208796 3.489657 4.150846 1.093846 0.000000 11 H 3.872326 3.439295 4.122014 1.093299 1.753989 12 H 5.138650 2.353192 3.678028 1.090680 1.774608 13 C 2.698916 4.090563 2.829708 3.809496 3.894834 14 H 3.437474 3.873329 2.259384 4.300465 4.578223 15 H 2.353059 5.138646 3.805003 4.623879 4.627853 16 H 3.491022 4.206358 3.190072 3.894457 3.740930 11 12 13 14 15 11 H 0.000000 12 H 1.767267 0.000000 13 C 4.299546 4.624325 0.000000 14 H 4.835904 4.954295 1.093332 0.000000 15 H 4.952797 5.534141 1.090674 1.767199 0.000000 16 H 4.577082 4.628027 1.093819 1.754044 1.774636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8462278 3.0372588 2.1495423 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7289183835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.21D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000153 0.000214 0.000107 Rot= 1.000000 -0.000030 0.000031 -0.000011 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) = -234.696038279 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401988 -0.001254319 0.002523677 2 6 0.001293870 0.002464474 -0.002577793 3 6 0.001730730 -0.002477123 -0.002326467 4 6 -0.001632211 0.001257810 0.002395911 5 1 0.000001583 0.000007794 -0.000000780 6 1 0.000001703 0.000007602 -0.000001500 7 1 0.000003267 -0.000006340 -0.000003803 8 1 -0.000000521 -0.000004476 -0.000007922 9 6 0.000016369 -0.000007309 0.000022620 10 1 -0.000001493 0.000000276 -0.000006350 11 1 0.000000142 0.000005195 -0.000012526 12 1 -0.000004993 0.000004011 -0.000004932 13 6 -0.000012534 0.000005170 -0.000014411 14 1 -0.000000786 -0.000000933 0.000004826 15 1 0.000004301 -0.000004322 0.000004105 16 1 0.000002560 0.000002489 0.000005345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577793 RMS 0.001008641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002648268 RMS 0.000533953 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 23 out of 61 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= -1.18D-07 DEPred=-1.02D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.26D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00239 0.00354 0.01096 0.01795 0.02905 Eigenvalues --- 0.03055 0.03594 0.03716 0.05839 0.06647 Eigenvalues --- 0.07030 0.07182 0.12165 0.13791 0.14314 Eigenvalues --- 0.15202 0.15902 0.15998 0.15999 0.16029 Eigenvalues --- 0.16174 0.16430 0.18733 0.19997 0.24954 Eigenvalues --- 0.26143 0.31506 0.33000 0.34016 0.34179 Eigenvalues --- 0.34412 0.34468 0.34668 0.34852 0.35049 Eigenvalues --- 0.35548 0.35604 0.35858 0.37917 0.57362 Eigenvalues --- 0.601841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.90213584D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67515 -0.75610 0.08095 Iteration 1 RMS(Cart)= 0.00056020 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52266 -0.00000 -0.00000 0.00000 -0.00000 2.52266 R2 2.04773 -0.00000 -0.00002 0.00002 -0.00000 2.04772 R3 2.04613 0.00000 0.00002 -0.00001 0.00001 2.04613 R4 2.82152 -0.00000 0.00003 -0.00003 0.00000 2.82153 R5 2.84988 -0.00001 0.00001 -0.00002 -0.00001 2.84987 R6 2.52266 -0.00001 -0.00000 -0.00001 -0.00001 2.52265 R7 2.84994 -0.00001 -0.00003 0.00002 -0.00001 2.84993 R8 2.04613 0.00001 0.00001 0.00001 0.00002 2.04615 R9 2.04772 0.00000 -0.00002 0.00001 -0.00000 2.04772 R10 2.06707 -0.00001 0.00000 -0.00002 -0.00002 2.06705 R11 2.06604 0.00001 0.00002 0.00001 0.00003 2.06607 R12 2.06109 0.00001 0.00003 -0.00001 0.00002 2.06111 R13 2.06610 -0.00000 0.00001 -0.00003 -0.00002 2.06608 R14 2.06108 0.00001 0.00002 -0.00000 0.00002 2.06109 R15 2.06702 0.00000 0.00003 -0.00002 0.00002 2.06704 A1 2.11380 0.00001 -0.00002 0.00004 0.00002 2.11382 A2 2.13458 0.00000 0.00001 0.00002 0.00003 2.13461 A3 2.03479 -0.00001 0.00001 -0.00006 -0.00005 2.03474 A4 2.12008 -0.00002 -0.00010 0.00015 0.00005 2.12013 A5 2.11410 0.00008 -0.00001 -0.00000 -0.00001 2.11409 A6 2.04807 -0.00002 0.00010 -0.00016 -0.00005 2.04802 A7 2.12024 -0.00005 -0.00002 -0.00005 -0.00007 2.12017 A8 2.04800 -0.00000 0.00002 0.00004 0.00005 2.04805 A9 2.11399 0.00009 -0.00001 0.00004 0.00003 2.11402 A10 2.13466 -0.00000 0.00005 -0.00004 0.00001 2.13467 A11 2.11375 0.00001 -0.00004 0.00007 0.00003 2.11379 A12 2.03475 -0.00001 -0.00001 -0.00003 -0.00004 2.03471 A13 1.93404 0.00001 0.00006 0.00004 0.00010 1.93414 A14 1.94394 -0.00000 0.00001 -0.00005 -0.00004 1.94390 A15 1.94010 0.00000 0.00001 -0.00003 -0.00002 1.94008 A16 1.86112 0.00000 0.00006 0.00001 0.00007 1.86119 A17 1.89635 -0.00000 -0.00001 0.00000 -0.00001 1.89634 A18 1.88556 -0.00001 -0.00013 0.00002 -0.00011 1.88545 A19 1.94378 0.00001 0.00002 0.00006 0.00008 1.94386 A20 1.94006 0.00000 0.00001 0.00001 0.00002 1.94008 A21 1.93422 0.00000 0.00001 -0.00003 -0.00002 1.93419 A22 1.88542 -0.00000 -0.00002 0.00002 0.00000 1.88542 A23 1.86119 -0.00000 0.00003 -0.00002 0.00002 1.86121 A24 1.89644 -0.00001 -0.00005 -0.00005 -0.00009 1.89635 D1 -3.10778 -0.00049 0.00005 0.00012 0.00017 -3.10761 D2 -0.01381 0.00049 -0.00011 -0.00012 -0.00023 -0.01404 D3 0.02700 -0.00049 0.00015 0.00001 0.00016 0.02717 D4 3.12098 0.00049 -0.00002 -0.00023 -0.00024 3.12073 D5 2.30383 0.00265 0.00000 0.00000 0.00000 2.30384 D6 -0.79128 0.00169 0.00037 -0.00062 -0.00025 -0.79153 D7 -0.79187 0.00170 0.00017 0.00022 0.00039 -0.79148 D8 2.39620 0.00074 0.00054 -0.00040 0.00014 2.39634 D9 2.16374 -0.00047 0.00103 0.00021 0.00123 2.16498 D10 -2.05063 -0.00046 0.00114 0.00022 0.00137 -2.04926 D11 0.05308 -0.00047 0.00099 0.00019 0.00119 0.05426 D12 -1.02357 0.00047 0.00086 -0.00001 0.00085 -1.02272 D13 1.04524 0.00048 0.00098 0.00001 0.00098 1.04622 D14 -3.13424 0.00047 0.00082 -0.00002 0.00080 -3.13344 D15 0.02703 -0.00049 0.00053 -0.00052 0.00000 0.02703 D16 -3.10765 -0.00050 0.00030 -0.00038 -0.00008 -3.10773 D17 3.12040 0.00050 0.00014 0.00012 0.00026 3.12066 D18 -0.01429 0.00049 -0.00008 0.00027 0.00018 -0.01410 D19 1.04785 0.00047 -0.00067 -0.00005 -0.00073 1.04712 D20 -3.13194 0.00047 -0.00069 0.00002 -0.00066 -3.13261 D21 -1.02107 0.00047 -0.00073 -0.00005 -0.00078 -1.02186 D22 -2.04745 -0.00048 -0.00030 -0.00067 -0.00097 -2.04842 D23 0.05595 -0.00048 -0.00032 -0.00059 -0.00091 0.05504 D24 2.16682 -0.00048 -0.00036 -0.00067 -0.00103 2.16579 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.260404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356704 -1.176273 0.783828 2 6 0 -0.094985 -0.072999 1.488336 3 6 0 1.170801 0.072989 2.266658 4 6 0 1.917666 1.176215 2.182255 5 1 0 1.632763 2.022480 1.569830 6 1 0 2.851092 1.263368 2.725695 7 1 0 -1.262822 -1.263453 0.195990 8 1 0 0.318361 -2.022554 0.761902 9 6 0 -1.041552 1.100988 1.478733 10 1 0 -1.349306 1.360560 2.495781 11 1 0 -0.567345 1.991832 1.058179 12 1 0 -1.933075 0.883066 0.889408 13 6 0 1.606508 -1.100939 3.107172 14 1 0 1.768633 -1.991600 2.494155 15 1 0 2.534296 -0.882686 3.637423 16 1 0 0.837457 -1.360995 3.840243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334932 0.000000 3 C 2.468342 1.493088 0.000000 4 C 3.558448 2.468364 1.334930 0.000000 5 H 3.848091 2.717129 2.121201 1.082774 0.000000 6 H 4.473550 3.463568 2.109762 1.083608 1.842987 7 H 1.083607 2.109783 3.463563 4.473559 4.590121 8 H 1.082767 2.121162 2.717029 3.848026 4.329285 9 C 2.477464 1.508087 2.563613 3.042625 2.830089 10 H 3.217385 2.154845 2.839238 3.287155 3.191906 11 H 3.186931 2.161409 2.857190 2.846763 2.259027 12 H 2.595567 2.156698 3.491001 4.072541 3.804792 13 C 3.042664 2.563664 1.508116 2.477443 3.481359 14 H 2.847285 2.857582 2.161408 3.186619 4.121368 15 H 4.072724 3.491030 2.156718 2.595539 3.678002 16 H 3.286612 2.838988 2.154901 3.217640 4.151529 6 7 8 9 10 6 H 0.000000 7 H 5.450552 0.000000 8 H 4.590043 1.842996 0.000000 9 C 4.090716 2.699069 3.481340 0.000000 10 H 4.207808 3.490267 4.151254 1.093836 0.000000 11 H 3.872593 3.438596 4.121596 1.093316 1.754044 12 H 5.138563 2.353213 3.678022 1.090691 1.774604 13 C 2.698975 4.090777 2.830016 3.809530 3.894819 14 H 3.438044 3.873175 2.259413 4.300270 4.578048 15 H 2.353117 5.138731 3.805035 4.624024 4.627944 16 H 3.490591 4.207288 3.191129 3.894710 3.741173 11 12 13 14 15 11 H 0.000000 12 H 1.767219 0.000000 13 C 4.299913 4.624219 0.000000 14 H 4.835965 4.953943 1.093321 0.000000 15 H 4.953336 5.534155 1.090683 1.767198 0.000000 16 H 4.577642 4.628076 1.093829 1.754054 1.774592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8462493 3.0373055 2.1495199 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7290339348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.21D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000128 0.000087 -0.000012 Rot= 1.000000 -0.000023 0.000020 -0.000012 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) = -234.696038319 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401480 -0.001265006 0.002530484 2 6 0.001305994 0.002471802 -0.002590541 3 6 0.001718151 -0.002476567 -0.002318522 4 6 -0.001622840 0.001268829 0.002393603 5 1 0.000003640 0.000000375 0.000000154 6 1 0.000002232 0.000003595 -0.000000661 7 1 -0.000000607 -0.000003818 -0.000001940 8 1 0.000002251 -0.000001885 -0.000004454 9 6 -0.000002074 -0.000003080 0.000005941 10 1 0.000001609 0.000000301 -0.000004449 11 1 -0.000000575 0.000001574 -0.000001081 12 1 -0.000000363 0.000002873 -0.000002040 13 6 -0.000005013 0.000005449 -0.000004319 14 1 -0.000001974 -0.000003103 0.000000373 15 1 0.000001196 -0.000002002 -0.000000577 16 1 -0.000000146 0.000000661 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590541 RMS 0.001009622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002649656 RMS 0.000534214 Search for a local minimum. Step number 5 out of a maximum of 73 on scan point 23 out of 61 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= -3.93D-08 DEPred=-3.26D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.48D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00224 0.00280 0.01102 0.01911 0.02906 Eigenvalues --- 0.03100 0.03617 0.03776 0.05820 0.06647 Eigenvalues --- 0.07009 0.07176 0.11856 0.13266 0.14277 Eigenvalues --- 0.15243 0.15912 0.15997 0.16001 0.16051 Eigenvalues --- 0.16262 0.16403 0.18426 0.19988 0.24916 Eigenvalues --- 0.26894 0.31649 0.32907 0.33855 0.34217 Eigenvalues --- 0.34404 0.34497 0.34595 0.34846 0.35070 Eigenvalues --- 0.35603 0.35643 0.35904 0.37857 0.57399 Eigenvalues --- 0.597601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.04954300D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.49569 -0.63343 0.13774 0.00000 Iteration 1 RMS(Cart)= 0.00024229 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52266 -0.00001 -0.00001 -0.00001 -0.00002 2.52264 R2 2.04772 0.00000 0.00000 0.00000 0.00001 2.04773 R3 2.04613 0.00000 0.00000 0.00001 0.00001 2.04614 R4 2.82153 -0.00000 0.00001 -0.00000 0.00001 2.82154 R5 2.84987 0.00000 -0.00001 0.00001 -0.00000 2.84987 R6 2.52265 -0.00000 -0.00001 0.00000 -0.00001 2.52265 R7 2.84993 -0.00001 -0.00000 -0.00003 -0.00004 2.84989 R8 2.04615 0.00000 0.00001 -0.00001 0.00000 2.04615 R9 2.04772 0.00000 0.00000 0.00000 0.00000 2.04773 R10 2.06705 -0.00000 -0.00001 -0.00000 -0.00001 2.06704 R11 2.06607 0.00000 0.00001 -0.00001 0.00000 2.06607 R12 2.06111 0.00000 0.00001 0.00000 0.00001 2.06111 R13 2.06608 0.00000 -0.00001 0.00001 -0.00000 2.06608 R14 2.06109 0.00000 0.00001 -0.00000 0.00001 2.06110 R15 2.06704 -0.00000 -0.00000 0.00000 0.00000 2.06704 A1 2.11382 0.00000 0.00002 0.00002 0.00004 2.11386 A2 2.13461 -0.00000 0.00002 -0.00002 -0.00000 2.13461 A3 2.03474 -0.00000 -0.00003 -0.00000 -0.00004 2.03470 A4 2.12013 -0.00004 0.00003 -0.00007 -0.00004 2.12010 A5 2.11409 0.00008 -0.00000 0.00001 0.00001 2.11410 A6 2.04802 -0.00000 -0.00004 0.00007 0.00003 2.04805 A7 2.12017 -0.00003 -0.00004 0.00003 -0.00001 2.12016 A8 2.04805 -0.00002 0.00003 -0.00005 -0.00002 2.04804 A9 2.11402 0.00008 0.00002 0.00001 0.00003 2.11405 A10 2.13467 -0.00000 -0.00000 -0.00000 -0.00000 2.13467 A11 2.11379 0.00001 0.00003 0.00002 0.00005 2.11383 A12 2.03471 -0.00001 -0.00003 -0.00002 -0.00004 2.03467 A13 1.93414 0.00000 0.00003 -0.00001 0.00002 1.93416 A14 1.94390 0.00000 -0.00001 0.00001 -0.00000 1.94390 A15 1.94008 0.00000 -0.00001 0.00002 0.00001 1.94009 A16 1.86119 -0.00000 0.00002 -0.00002 0.00000 1.86119 A17 1.89634 -0.00000 -0.00000 0.00000 0.00000 1.89635 A18 1.88545 -0.00000 -0.00003 -0.00001 -0.00004 1.88542 A19 1.94386 0.00000 0.00004 -0.00001 0.00003 1.94389 A20 1.94008 0.00000 0.00001 0.00000 0.00001 1.94009 A21 1.93419 -0.00000 -0.00002 -0.00000 -0.00002 1.93417 A22 1.88542 -0.00000 0.00000 0.00000 0.00001 1.88543 A23 1.86121 -0.00000 0.00000 -0.00001 -0.00001 1.86120 A24 1.89635 0.00000 -0.00003 0.00002 -0.00001 1.89634 D1 -3.10761 -0.00050 0.00006 -0.00017 -0.00010 -3.10771 D2 -0.01404 0.00049 -0.00007 0.00008 0.00000 -0.01404 D3 0.02717 -0.00050 0.00002 -0.00018 -0.00016 0.02701 D4 3.12073 0.00049 -0.00012 0.00007 -0.00005 3.12068 D5 2.30384 0.00265 0.00000 0.00000 0.00000 2.30384 D6 -0.79153 0.00170 -0.00020 0.00018 -0.00002 -0.79155 D7 -0.79148 0.00169 0.00013 -0.00023 -0.00010 -0.79158 D8 2.39634 0.00074 -0.00007 -0.00006 -0.00013 2.39622 D9 2.16498 -0.00047 0.00025 -0.00013 0.00013 2.16510 D10 -2.04926 -0.00047 0.00029 -0.00015 0.00014 -2.04912 D11 0.05426 -0.00047 0.00024 -0.00014 0.00010 0.05437 D12 -1.02272 0.00047 0.00012 0.00010 0.00022 -1.02250 D13 1.04622 0.00047 0.00016 0.00008 0.00024 1.04646 D14 -3.13344 0.00047 0.00011 0.00009 0.00020 -3.13324 D15 0.02703 -0.00049 -0.00011 0.00010 -0.00001 0.02702 D16 -3.10773 -0.00049 -0.00010 0.00013 0.00003 -3.10769 D17 3.12066 0.00049 0.00010 -0.00009 0.00001 3.12067 D18 -0.01410 0.00049 0.00011 -0.00005 0.00006 -0.01405 D19 1.04712 0.00047 -0.00032 -0.00022 -0.00054 1.04658 D20 -3.13261 0.00047 -0.00028 -0.00022 -0.00051 -3.13311 D21 -1.02186 0.00047 -0.00033 -0.00019 -0.00053 -1.02238 D22 -2.04842 -0.00047 -0.00052 -0.00005 -0.00057 -2.04899 D23 0.05504 -0.00047 -0.00048 -0.00005 -0.00053 0.05451 D24 2.16579 -0.00047 -0.00053 -0.00002 -0.00055 2.16524 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-9.231256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3349 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5081 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.113 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.304 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4747 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.1282 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.3428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4767 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3447 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.1245 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.3076 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.111 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.5803 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8183 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3774 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.1584 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6384 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6526 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.0285 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.3751 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.1584 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.8212 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.0269 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.6395 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6526 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.0529 -DE/DX = -0.0005 ! ! D2 D(7,1,2,9) -0.8044 -DE/DX = 0.0005 ! ! D3 D(8,1,2,3) 1.5565 -DE/DX = -0.0005 ! ! D4 D(8,1,2,9) 178.8049 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) 132.0001 -DE/DX = 0.0026 ! ! D6 D(1,2,3,13) -45.3513 -DE/DX = 0.0017 ! ! D7 D(9,2,3,4) -45.3484 -DE/DX = 0.0017 ! ! D8 D(9,2,3,13) 137.3003 -DE/DX = 0.0007 ! ! D9 D(1,2,9,10) 124.0441 -DE/DX = -0.0005 ! ! D10 D(1,2,9,11) -117.4141 -DE/DX = -0.0005 ! ! D11 D(1,2,9,12) 3.109 -DE/DX = -0.0005 ! ! D12 D(3,2,9,10) -58.5977 -DE/DX = 0.0005 ! ! D13 D(3,2,9,11) 59.9441 -DE/DX = 0.0005 ! ! D14 D(3,2,9,12) -179.5328 -DE/DX = 0.0005 ! ! D15 D(2,3,4,5) 1.5489 -DE/DX = -0.0005 ! ! D16 D(2,3,4,6) -178.0597 -DE/DX = -0.0005 ! ! D17 D(13,3,4,5) 178.8005 -DE/DX = 0.0005 ! ! D18 D(13,3,4,6) -0.8081 -DE/DX = 0.0005 ! ! D19 D(2,3,13,14) 59.9955 -DE/DX = 0.0005 ! ! D20 D(2,3,13,15) -179.4852 -DE/DX = 0.0005 ! ! D21 D(2,3,13,16) -58.5482 -DE/DX = 0.0005 ! ! D22 D(4,3,13,14) -117.3658 -DE/DX = -0.0005 ! ! D23 D(4,3,13,15) 3.1536 -DE/DX = -0.0005 ! ! D24 D(4,3,13,16) 124.0906 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01879039 RMS(Int)= 0.01030205 Iteration 2 RMS(Cart)= 0.00032937 RMS(Int)= 0.01030136 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.01030136 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01030136 Iteration 1 RMS(Cart)= 0.01145547 RMS(Int)= 0.00628197 Iteration 2 RMS(Cart)= 0.00698626 RMS(Int)= 0.00698968 Iteration 3 RMS(Cart)= 0.00426129 RMS(Int)= 0.00798757 Iteration 4 RMS(Cart)= 0.00259937 RMS(Int)= 0.00873767 Iteration 5 RMS(Cart)= 0.00158566 RMS(Int)= 0.00923449 Iteration 6 RMS(Cart)= 0.00096731 RMS(Int)= 0.00954973 Iteration 7 RMS(Cart)= 0.00059010 RMS(Int)= 0.00974610 Iteration 8 RMS(Cart)= 0.00035998 RMS(Int)= 0.00986731 Iteration 9 RMS(Cart)= 0.00021961 RMS(Int)= 0.00994175 Iteration 10 RMS(Cart)= 0.00013397 RMS(Int)= 0.00998735 Iteration 11 RMS(Cart)= 0.00008173 RMS(Int)= 0.01001524 Iteration 12 RMS(Cart)= 0.00004986 RMS(Int)= 0.01003227 Iteration 13 RMS(Cart)= 0.00003042 RMS(Int)= 0.01004267 Iteration 14 RMS(Cart)= 0.00001856 RMS(Int)= 0.01004902 Iteration 15 RMS(Cart)= 0.00001132 RMS(Int)= 0.01005290 Iteration 16 RMS(Cart)= 0.00000691 RMS(Int)= 0.01005526 Iteration 17 RMS(Cart)= 0.00000421 RMS(Int)= 0.01005670 Iteration 18 RMS(Cart)= 0.00000257 RMS(Int)= 0.01005758 Iteration 19 RMS(Cart)= 0.00000157 RMS(Int)= 0.01005812 Iteration 20 RMS(Cart)= 0.00000096 RMS(Int)= 0.01005845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377998 -1.195158 0.816994 2 6 0 -0.087097 -0.070611 1.475101 3 6 0 1.179048 0.070638 2.253723 4 6 0 1.897679 1.195146 2.216417 5 1 0 1.597249 2.054851 1.630623 6 1 0 2.822739 1.287244 2.773209 7 1 0 -1.292261 -1.287347 0.242661 8 1 0 0.280405 -2.054804 0.820881 9 6 0 -1.021243 1.113108 1.451687 10 1 0 -1.312439 1.398725 2.466662 11 1 0 -0.543375 1.989137 1.004872 12 1 0 -1.922935 0.891755 0.879318 13 6 0 1.621416 -1.113097 3.076813 14 1 0 1.804649 -1.989085 2.448720 15 1 0 2.538980 -0.891714 3.623346 16 1 0 0.846969 -1.398787 3.794561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335041 0.000000 3 C 2.467959 1.493094 0.000000 4 C 3.584779 2.468001 1.335043 0.000000 5 H 3.889235 2.716395 2.121379 1.082822 0.000000 6 H 4.498201 3.463525 2.109909 1.083622 1.842973 7 H 1.083622 2.109923 3.463505 4.498244 4.630983 8 H 1.082820 2.121340 2.716265 3.889122 4.390789 9 C 2.478849 1.508100 2.563452 3.018550 2.788440 10 H 3.212913 2.154902 2.831372 3.226287 3.097701 11 H 3.194117 2.161450 2.864788 2.838486 2.231178 12 H 2.597291 2.156711 3.490776 4.059183 3.782717 13 C 3.018472 2.563450 1.508110 2.478828 3.482520 14 H 2.838450 2.864819 2.161449 3.194049 4.131067 15 H 4.059119 3.490767 2.156712 2.597250 3.679681 16 H 3.226129 2.831329 2.154917 3.212946 4.144052 6 7 8 9 10 6 H 0.000000 7 H 5.474068 0.000000 8 H 4.630802 1.842989 0.000000 9 C 4.068531 2.701367 3.482509 0.000000 10 H 4.148024 3.487344 4.143984 1.093868 0.000000 11 H 3.866574 3.446323 4.131092 1.093357 1.754103 12 H 5.124905 2.356177 3.679719 1.090712 1.774650 13 C 2.701294 4.068451 2.788252 3.818464 3.910120 14 H 3.446176 3.866522 2.231031 4.313159 4.603675 15 H 2.356080 5.124838 3.782559 4.627159 4.627900 16 H 3.487347 4.147857 3.097438 3.910101 3.775239 11 12 13 14 15 11 H 0.000000 12 H 1.767257 0.000000 13 C 4.313133 4.627185 0.000000 14 H 4.839852 4.965596 1.093358 0.000000 15 H 4.965544 5.533456 1.090703 1.767261 0.000000 16 H 4.603634 4.627914 1.093869 1.754107 1.774638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8378976 3.0826021 2.1306587 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8311106366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.06D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002134 0.000029 -0.003355 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) = -234.696654683 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001434790 -0.000995672 0.001594280 2 6 0.001316187 0.001031580 0.000139118 3 6 -0.000716820 -0.001030031 -0.001110762 4 6 -0.000776288 0.000994503 0.001995880 5 1 0.000206332 -0.000174574 0.000022635 6 1 0.000046708 -0.000008837 -0.000084772 7 1 0.000056991 0.000008651 -0.000082115 8 1 -0.000113832 0.000174690 -0.000170655 9 6 0.000446861 0.000306942 -0.001072423 10 1 0.000127683 -0.000213888 -0.000079772 11 1 -0.000292487 0.000084610 -0.000123486 12 1 0.000094933 0.000016288 -0.000080837 13 6 0.000752662 -0.000306389 -0.000880871 14 1 0.000243190 -0.000088103 0.000203568 15 1 0.000030171 -0.000017593 -0.000119690 16 1 0.000012500 0.000217821 -0.000150100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995880 RMS 0.000649094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955882 RMS 0.000519435 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00224 0.00280 0.01104 0.01908 0.02906 Eigenvalues --- 0.03099 0.03616 0.03776 0.05820 0.06647 Eigenvalues --- 0.07009 0.07176 0.11857 0.13268 0.14279 Eigenvalues --- 0.15244 0.15912 0.15997 0.16001 0.16051 Eigenvalues --- 0.16264 0.16404 0.18462 0.19996 0.24932 Eigenvalues --- 0.26913 0.31649 0.32907 0.33854 0.34217 Eigenvalues --- 0.34404 0.34497 0.34594 0.34846 0.35071 Eigenvalues --- 0.35603 0.35643 0.35905 0.37861 0.57399 Eigenvalues --- 0.597601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.83334127D-04 EMin= 2.24172995D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04323659 RMS(Int)= 0.00068051 Iteration 2 RMS(Cart)= 0.00106397 RMS(Int)= 0.00010644 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010644 Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00001437 RMS(Int)= 0.00002703 Iteration 4 RMS(Cart)= 0.00000874 RMS(Int)= 0.00002956 Iteration 5 RMS(Cart)= 0.00000532 RMS(Int)= 0.00003123 Iteration 6 RMS(Cart)= 0.00000323 RMS(Int)= 0.00003228 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003294 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00003334 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52286 0.00035 0.00000 0.00153 0.00153 2.52439 R2 2.04775 -0.00001 0.00000 -0.00007 -0.00007 2.04767 R3 2.04623 -0.00021 0.00000 -0.00085 -0.00085 2.04538 R4 2.82154 -0.00027 0.00000 -0.00454 -0.00454 2.81700 R5 2.84990 -0.00006 0.00000 0.00078 0.00078 2.85068 R6 2.52287 0.00035 0.00000 0.00167 0.00167 2.52453 R7 2.84991 -0.00006 0.00000 0.00044 0.00044 2.85035 R8 2.04624 -0.00021 0.00000 -0.00093 -0.00093 2.04531 R9 2.04775 -0.00000 0.00000 -0.00010 -0.00010 2.04765 R10 2.06711 -0.00016 0.00000 -0.00085 -0.00085 2.06626 R11 2.06614 -0.00001 0.00000 -0.00016 -0.00016 2.06598 R12 2.06115 -0.00004 0.00000 -0.00034 -0.00034 2.06081 R13 2.06615 -0.00001 0.00000 -0.00014 -0.00014 2.06600 R14 2.06113 -0.00004 0.00000 -0.00033 -0.00033 2.06080 R15 2.06711 -0.00017 0.00000 -0.00075 -0.00075 2.06636 A1 2.11387 -0.00002 0.00000 -0.00103 -0.00103 2.11285 A2 2.13467 0.00010 0.00000 0.00256 0.00256 2.13723 A3 2.03462 -0.00008 0.00000 -0.00153 -0.00153 2.03309 A4 2.11943 0.00046 0.00000 0.00173 0.00142 2.12086 A5 2.11593 -0.00100 0.00000 -0.00794 -0.00823 2.10770 A6 2.04779 0.00054 0.00000 0.00586 0.00556 2.05335 A7 2.11949 0.00047 0.00000 0.00205 0.00173 2.12122 A8 2.04778 0.00054 0.00000 0.00537 0.00504 2.05282 A9 2.11588 -0.00100 0.00000 -0.00777 -0.00807 2.10781 A10 2.13473 0.00010 0.00000 0.00251 0.00251 2.13724 A11 2.11384 -0.00002 0.00000 -0.00092 -0.00092 2.11292 A12 2.03459 -0.00008 0.00000 -0.00158 -0.00158 2.03301 A13 1.93417 -0.00032 0.00000 0.00103 0.00103 1.93520 A14 1.94390 0.00047 0.00000 0.00273 0.00273 1.94663 A15 1.94006 -0.00011 0.00000 -0.00226 -0.00226 1.93780 A16 1.86119 0.00004 0.00000 0.00171 0.00170 1.86289 A17 1.89635 0.00014 0.00000 0.00037 0.00037 1.89672 A18 1.88543 -0.00022 0.00000 -0.00357 -0.00357 1.88187 A19 1.94389 0.00047 0.00000 0.00296 0.00295 1.94684 A20 1.94006 -0.00011 0.00000 -0.00229 -0.00229 1.93776 A21 1.93418 -0.00032 0.00000 0.00067 0.00066 1.93484 A22 1.88545 -0.00022 0.00000 -0.00334 -0.00334 1.88211 A23 1.86120 0.00005 0.00000 0.00164 0.00163 1.86283 A24 1.89634 0.00014 0.00000 0.00040 0.00040 1.89674 D1 -3.12722 -0.00003 0.00000 0.02431 0.02420 -3.10301 D2 0.00548 0.00020 0.00000 -0.02262 -0.02251 -0.01702 D3 0.00750 -0.00024 0.00000 0.02507 0.02496 0.03246 D4 3.14020 -0.00001 0.00000 -0.02186 -0.02175 3.11845 D5 2.40855 0.00196 0.00000 0.00000 0.00000 2.40855 D6 -0.72446 0.00175 0.00000 0.04626 0.04640 -0.67806 D7 -0.72448 0.00175 0.00000 0.04524 0.04537 -0.67911 D8 2.42569 0.00154 0.00000 0.09150 0.09177 2.51747 D9 2.14636 -0.00018 0.00000 0.03866 0.03859 2.18495 D10 -2.06785 -0.00004 0.00000 0.04323 0.04317 -2.02469 D11 0.03563 -0.00007 0.00000 0.03901 0.03894 0.07458 D12 -1.00377 0.00003 0.00000 -0.00644 -0.00638 -1.01015 D13 1.06520 0.00018 0.00000 -0.00186 -0.00180 1.06340 D14 -3.11450 0.00014 0.00000 -0.00608 -0.00602 -3.12052 D15 0.00751 -0.00024 0.00000 0.02597 0.02586 0.03337 D16 -3.12720 -0.00003 0.00000 0.02551 0.02540 -3.10180 D17 3.14019 -0.00002 0.00000 -0.02203 -0.02192 3.11826 D18 0.00547 0.00019 0.00000 -0.02249 -0.02238 -0.01690 D19 1.06531 0.00018 0.00000 -0.00629 -0.00622 1.05909 D20 -3.11438 0.00014 0.00000 -0.01009 -0.01002 -3.12440 D21 -1.00366 0.00003 0.00000 -0.01069 -0.01062 -1.01428 D22 -2.06772 -0.00004 0.00000 0.03982 0.03975 -2.02797 D23 0.03578 -0.00007 0.00000 0.03602 0.03595 0.07172 D24 2.14650 -0.00018 0.00000 0.03542 0.03535 2.18185 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.107745 0.001800 NO RMS Displacement 0.043108 0.001200 NO Predicted change in Energy=-1.471177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394503 -1.197923 0.848153 2 6 0 -0.104258 -0.072032 1.505897 3 6 0 1.159301 0.072512 2.283514 4 6 0 1.877711 1.198216 2.246433 5 1 0 1.567696 2.066677 1.679770 6 1 0 2.813826 1.282043 2.785680 7 1 0 -1.298199 -1.282431 0.256256 8 1 0 0.251693 -2.065973 0.869242 9 6 0 -1.017944 1.125636 1.426014 10 1 0 -1.316065 1.455659 2.424897 11 1 0 -0.524215 1.975835 0.947856 12 1 0 -1.916018 0.895083 0.851934 13 6 0 1.642288 -1.125809 3.061873 14 1 0 1.842701 -1.976796 2.405426 15 1 0 2.561530 -0.896900 3.602099 16 1 0 0.886240 -1.453798 3.780545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335852 0.000000 3 C 2.467504 1.490692 0.000000 4 C 3.586032 2.467818 1.335926 0.000000 5 H 3.898644 2.720246 2.123203 1.082331 0.000000 6 H 4.494176 3.462164 2.110116 1.083571 1.841610 7 H 1.083582 2.110015 3.461929 4.494532 4.632092 8 H 1.082370 2.123166 2.719750 3.898144 4.412213 9 C 2.474172 1.508514 2.566082 3.010511 2.763239 10 H 3.221319 2.155661 2.839106 3.209101 3.040499 11 H 3.177972 2.163685 2.870688 2.839057 2.218117 12 H 2.587604 2.155332 3.490506 4.053258 3.767520 13 C 3.009032 2.565527 1.508341 2.474159 3.479619 14 H 2.834930 2.868436 2.163692 3.179184 4.117267 15 H 4.051292 3.490114 2.155150 2.587460 3.669584 16 H 3.210093 2.839786 2.155292 3.220201 4.155885 6 7 8 9 10 6 H 0.000000 7 H 5.466559 0.000000 8 H 4.631034 1.841699 0.000000 9 C 4.068860 2.691777 3.479705 0.000000 10 H 4.149254 3.492915 4.156900 1.093416 0.000000 11 H 3.873173 3.419599 4.116361 1.093271 1.754782 12 H 5.124504 2.340534 3.669758 1.090531 1.774373 13 C 2.691939 4.067245 2.761394 3.849920 3.977634 14 H 3.421653 3.868634 2.213396 4.332162 4.664754 15 H 2.340509 5.122579 3.764385 4.651735 4.685731 16 H 3.491442 4.149910 3.041890 3.977840 3.892668 11 12 13 14 15 11 H 0.000000 12 H 1.764749 0.000000 13 C 4.333936 4.650740 0.000000 14 H 4.832194 4.978855 1.093283 0.000000 15 H 4.981911 5.551851 1.090527 1.764913 0.000000 16 H 4.666464 4.684725 1.093469 1.754793 1.774423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8701850 3.0927273 2.1125694 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8506383240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.89D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.009706 0.000535 0.016558 Rot= 1.000000 -0.000060 0.000056 -0.000006 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696797446 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001667783 -0.001373146 0.002683187 2 6 0.001583461 0.002453426 -0.002858647 3 6 0.001913937 -0.002377097 -0.002874523 4 6 -0.001713684 0.001299434 0.002682707 5 1 -0.000082439 0.000036849 0.000023582 6 1 -0.000036504 -0.000056555 0.000016072 7 1 0.000024901 0.000054271 0.000018803 8 1 -0.000016993 -0.000006956 0.000073791 9 6 0.000027745 0.000025561 -0.000028111 10 1 -0.000056085 0.000040787 0.000080553 11 1 0.000067176 -0.000024723 -0.000027924 12 1 -0.000027430 -0.000031057 0.000055267 13 6 0.000030449 -0.000056842 0.000065221 14 1 0.000014934 0.000055467 -0.000052862 15 1 -0.000040186 0.000013238 0.000061139 16 1 -0.000021498 -0.000052657 0.000081746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874523 RMS 0.001099632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007129 RMS 0.000607675 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 24 out of 61 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= -1.43D-04 DEPred=-1.47D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.6547D-01 4.9060D-01 Trust test= 9.70D-01 RLast= 1.64D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00271 0.01151 0.01910 0.02906 Eigenvalues --- 0.03101 0.03616 0.03799 0.05822 0.06630 Eigenvalues --- 0.07020 0.07153 0.11858 0.13253 0.14362 Eigenvalues --- 0.15289 0.15920 0.15997 0.16001 0.16053 Eigenvalues --- 0.16305 0.16402 0.18428 0.20030 0.24910 Eigenvalues --- 0.26896 0.31656 0.32905 0.33863 0.34216 Eigenvalues --- 0.34404 0.34501 0.34612 0.34846 0.35074 Eigenvalues --- 0.35603 0.35653 0.35905 0.37903 0.57401 Eigenvalues --- 0.597341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22834599D-06 EMin= 2.24255805D-03 Quartic linear search produced a step of -0.00305. Iteration 1 RMS(Cart)= 0.00484440 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52439 0.00011 -0.00000 0.00020 0.00019 2.52459 R2 2.04767 -0.00004 0.00000 -0.00008 -0.00008 2.04759 R3 2.04538 -0.00000 0.00000 -0.00001 -0.00001 2.04537 R4 2.81700 -0.00005 0.00001 -0.00039 -0.00037 2.81663 R5 2.85068 -0.00000 -0.00000 0.00004 0.00004 2.85071 R6 2.52453 0.00002 -0.00001 0.00003 0.00003 2.52456 R7 2.85035 0.00011 -0.00000 0.00034 0.00034 2.85069 R8 2.04531 0.00004 0.00000 0.00008 0.00008 2.04539 R9 2.04765 -0.00003 0.00000 -0.00007 -0.00007 2.04758 R10 2.06626 0.00010 0.00000 0.00017 0.00017 2.06643 R11 2.06598 0.00002 0.00000 0.00014 0.00014 2.06612 R12 2.06081 0.00000 0.00000 -0.00002 -0.00002 2.06079 R13 2.06600 -0.00001 0.00000 0.00011 0.00011 2.06612 R14 2.06080 -0.00000 0.00000 -0.00001 -0.00000 2.06079 R15 2.06636 0.00008 0.00000 0.00008 0.00008 2.06644 A1 2.11285 -0.00005 0.00000 -0.00024 -0.00024 2.11261 A2 2.13723 -0.00001 -0.00001 -0.00011 -0.00012 2.13712 A3 2.03309 0.00005 0.00000 0.00035 0.00036 2.03345 A4 2.12086 0.00010 -0.00000 0.00051 0.00050 2.12136 A5 2.10770 0.00012 0.00003 -0.00006 -0.00003 2.10767 A6 2.05335 -0.00016 -0.00002 -0.00050 -0.00052 2.05283 A7 2.12122 -0.00007 -0.00001 0.00005 0.00005 2.12127 A8 2.05282 0.00002 -0.00002 0.00011 0.00009 2.05291 A9 2.10781 0.00010 0.00002 -0.00016 -0.00014 2.10768 A10 2.13724 -0.00002 -0.00001 -0.00016 -0.00017 2.13707 A11 2.11292 -0.00005 0.00000 -0.00028 -0.00028 2.11264 A12 2.03301 0.00007 0.00000 0.00045 0.00046 2.03347 A13 1.93520 0.00005 -0.00000 0.00040 0.00039 1.93560 A14 1.94663 -0.00010 -0.00001 -0.00060 -0.00061 1.94602 A15 1.93780 -0.00001 0.00001 -0.00006 -0.00006 1.93775 A16 1.86289 0.00003 -0.00001 0.00019 0.00018 1.86308 A17 1.89672 -0.00004 -0.00000 -0.00019 -0.00020 1.89653 A18 1.88187 0.00006 0.00001 0.00028 0.00029 1.88216 A19 1.94684 -0.00010 -0.00001 -0.00070 -0.00071 1.94613 A20 1.93776 0.00001 0.00001 0.00001 0.00001 1.93778 A21 1.93484 0.00009 -0.00000 0.00064 0.00064 1.93548 A22 1.88211 0.00004 0.00001 -0.00003 -0.00002 1.88209 A23 1.86283 0.00003 -0.00000 0.00027 0.00027 1.86310 A24 1.89674 -0.00006 -0.00000 -0.00019 -0.00019 1.89654 D1 -3.10301 -0.00054 -0.00007 0.00053 0.00046 -3.10256 D2 -0.01702 0.00056 0.00007 -0.00075 -0.00068 -0.01770 D3 0.03246 -0.00049 -0.00008 0.00165 0.00158 0.03404 D4 3.11845 0.00061 0.00007 0.00037 0.00044 3.11889 D5 2.40855 0.00301 -0.00000 0.00000 0.00000 2.40855 D6 -0.67806 0.00189 -0.00014 0.00008 -0.00006 -0.67812 D7 -0.67911 0.00193 -0.00014 0.00123 0.00109 -0.67801 D8 2.51747 0.00082 -0.00028 0.00131 0.00103 2.51850 D9 2.18495 -0.00052 -0.00012 0.00678 0.00666 2.19161 D10 -2.02469 -0.00051 -0.00013 0.00689 0.00676 -2.01793 D11 0.07458 -0.00051 -0.00012 0.00680 0.00668 0.08126 D12 -1.01015 0.00054 0.00002 0.00558 0.00560 -1.00455 D13 1.06340 0.00056 0.00001 0.00569 0.00569 1.06909 D14 -3.12052 0.00056 0.00002 0.00560 0.00562 -3.11491 D15 0.03337 -0.00051 -0.00008 0.00077 0.00069 0.03406 D16 -3.10180 -0.00058 -0.00008 -0.00061 -0.00068 -3.10248 D17 3.11826 0.00064 0.00007 0.00069 0.00076 3.11902 D18 -0.01690 0.00056 0.00007 -0.00069 -0.00062 -0.01752 D19 1.05909 0.00059 0.00002 0.00969 0.00971 1.06880 D20 -3.12440 0.00058 0.00003 0.00919 0.00922 -3.11519 D21 -1.01428 0.00057 0.00003 0.00938 0.00941 -1.00487 D22 -2.02797 -0.00051 -0.00012 0.00977 0.00965 -2.01832 D23 0.07172 -0.00052 -0.00011 0.00926 0.00915 0.08088 D24 2.18185 -0.00053 -0.00011 0.00946 0.00935 2.19120 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.017635 0.001800 NO RMS Displacement 0.004845 0.001200 NO Predicted change in Energy=-1.728484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395474 -1.198050 0.848324 2 6 0 -0.104548 -0.072354 1.506309 3 6 0 1.159079 0.072266 2.283424 4 6 0 1.877395 1.198045 2.246227 5 1 0 1.566660 2.066698 1.680167 6 1 0 2.813292 1.281825 2.785786 7 1 0 -1.299311 -1.281728 0.256603 8 1 0 0.249853 -2.066723 0.870062 9 6 0 -1.017219 1.126087 1.426037 10 1 0 -1.310389 1.460795 2.424925 11 1 0 -0.524256 1.973444 0.941910 12 1 0 -1.918302 0.894249 0.857232 13 6 0 1.642584 -1.126099 3.061742 14 1 0 1.852033 -1.973623 2.403539 15 1 0 2.556899 -0.894286 3.609040 16 1 0 0.883489 -1.460549 3.774260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335954 0.000000 3 C 2.467762 1.490495 0.000000 4 C 3.586271 2.467689 1.335942 0.000000 5 H 3.898783 2.720056 2.123157 1.082375 0.000000 6 H 4.494410 3.461886 2.109934 1.083534 1.841877 7 H 1.083540 2.109931 3.461934 4.494368 4.631660 8 H 1.082364 2.123186 2.720213 3.898902 4.413096 9 C 2.474253 1.508533 2.565526 3.009432 2.761478 10 H 3.223693 2.156027 2.836602 3.203583 3.033017 11 H 3.175486 2.163328 2.871890 2.840847 2.219380 12 H 2.587818 2.155302 3.489979 4.053260 3.767866 13 C 3.009663 2.565584 1.508521 2.474237 3.479721 14 H 2.841037 2.871942 2.163394 3.175668 4.114474 15 H 4.053435 3.490036 2.155315 2.587825 3.669952 16 H 3.204021 2.836706 2.155937 3.223486 4.158535 6 7 8 9 10 6 H 0.000000 7 H 5.466450 0.000000 8 H 4.631846 1.841863 0.000000 9 C 4.067676 2.691602 3.479744 0.000000 10 H 4.143308 3.496165 4.158766 1.093505 0.000000 11 H 3.875234 3.415625 4.114286 1.093346 1.755034 12 H 5.124209 2.340679 3.669934 1.090522 1.774315 13 C 2.691618 4.067895 2.761872 3.849990 3.977136 14 H 3.415856 3.875438 2.219730 4.335472 4.668683 15 H 2.340714 5.124384 3.768166 4.649918 4.680220 16 H 3.495975 4.143731 3.033696 3.977126 3.894619 11 12 13 14 15 11 H 0.000000 12 H 1.764992 0.000000 13 C 4.335440 4.649901 0.000000 14 H 4.833471 4.983090 1.093342 0.000000 15 H 4.983068 5.549661 1.090525 1.764947 0.000000 16 H 4.668646 4.680188 1.093511 1.755050 1.774332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8699731 3.0932834 2.1124375 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8503530336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000516 -0.000190 0.000133 Rot= 1.000000 0.000021 -0.000049 0.000054 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.696799467 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629799 -0.001288781 0.002868259 2 6 0.001523650 0.002447503 -0.002981992 3 6 0.001968698 -0.002452223 -0.002718827 4 6 -0.001816817 0.001302613 0.002733977 5 1 -0.000020486 0.000006849 0.000011402 6 1 -0.000009542 -0.000021774 0.000005491 7 1 0.000005948 0.000021742 0.000008911 8 1 0.000010461 -0.000007838 0.000035806 9 6 0.000009122 0.000051484 -0.000002141 10 1 -0.000018434 0.000002140 0.000018209 11 1 0.000008815 -0.000019244 -0.000011424 12 1 -0.000011586 -0.000007044 0.000012064 13 6 -0.000001391 -0.000058778 0.000001878 14 1 -0.000001048 0.000015975 -0.000025222 15 1 -0.000014361 0.000011037 0.000016718 16 1 -0.000003231 -0.000003663 0.000026890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981992 RMS 0.001113505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018363 RMS 0.000607866 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-06 DEPred=-1.73D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 9.6547D-01 8.3386D-02 Trust test= 1.17D+00 RLast= 2.78D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00221 0.00236 0.01156 0.01930 0.02903 Eigenvalues --- 0.03052 0.03625 0.03703 0.05823 0.06612 Eigenvalues --- 0.07023 0.07151 0.11591 0.13177 0.14045 Eigenvalues --- 0.15229 0.15914 0.15996 0.16000 0.16083 Eigenvalues --- 0.16173 0.16405 0.18682 0.19989 0.24906 Eigenvalues --- 0.27666 0.31697 0.32984 0.33809 0.34267 Eigenvalues --- 0.34405 0.34524 0.34555 0.34846 0.35062 Eigenvalues --- 0.35581 0.35605 0.35957 0.37870 0.57534 Eigenvalues --- 0.598051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.74880248D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33089 -0.33089 Iteration 1 RMS(Cart)= 0.00179576 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52459 -0.00001 0.00006 -0.00006 0.00001 2.52459 R2 2.04759 -0.00001 -0.00003 -0.00001 -0.00003 2.04756 R3 2.04537 0.00001 -0.00000 0.00003 0.00003 2.04540 R4 2.81663 -0.00000 -0.00012 0.00008 -0.00005 2.81658 R5 2.85071 0.00003 0.00001 0.00008 0.00009 2.85080 R6 2.52456 0.00002 0.00001 0.00004 0.00005 2.52462 R7 2.85069 0.00003 0.00011 -0.00000 0.00011 2.85080 R8 2.04539 0.00001 0.00003 -0.00002 0.00000 2.04540 R9 2.04758 -0.00001 -0.00002 0.00000 -0.00002 2.04756 R10 2.06643 0.00002 0.00006 -0.00002 0.00004 2.06647 R11 2.06612 -0.00001 0.00005 -0.00004 0.00001 2.06614 R12 2.06079 0.00001 -0.00001 0.00002 0.00001 2.06080 R13 2.06612 0.00000 0.00004 -0.00000 0.00004 2.06615 R14 2.06079 -0.00000 -0.00000 -0.00000 -0.00000 2.06079 R15 2.06644 0.00002 0.00003 0.00001 0.00003 2.06647 A1 2.11261 -0.00001 -0.00008 -0.00001 -0.00009 2.11252 A2 2.13712 -0.00002 -0.00004 -0.00015 -0.00018 2.13693 A3 2.03345 0.00003 0.00012 0.00016 0.00027 2.03373 A4 2.12136 -0.00008 0.00017 -0.00036 -0.00020 2.12116 A5 2.10767 0.00014 -0.00001 0.00015 0.00014 2.10781 A6 2.05283 -0.00001 -0.00017 0.00019 0.00002 2.05285 A7 2.12127 -0.00003 0.00002 -0.00000 0.00001 2.12128 A8 2.05291 -0.00005 0.00003 -0.00018 -0.00015 2.05276 A9 2.10768 0.00014 -0.00004 0.00014 0.00010 2.10777 A10 2.13707 0.00000 -0.00006 0.00001 -0.00004 2.13703 A11 2.11264 -0.00002 -0.00009 -0.00008 -0.00017 2.11247 A12 2.03347 0.00002 0.00015 0.00007 0.00022 2.03369 A13 1.93560 0.00001 0.00013 0.00004 0.00017 1.93576 A14 1.94602 -0.00002 -0.00020 -0.00001 -0.00021 1.94581 A15 1.93775 -0.00000 -0.00002 -0.00005 -0.00006 1.93768 A16 1.86308 0.00002 0.00006 0.00015 0.00022 1.86329 A17 1.89653 -0.00001 -0.00006 -0.00007 -0.00013 1.89640 A18 1.88216 0.00001 0.00010 -0.00007 0.00003 1.88219 A19 1.94613 -0.00004 -0.00023 -0.00008 -0.00031 1.94582 A20 1.93778 -0.00001 0.00000 -0.00009 -0.00008 1.93769 A21 1.93548 0.00002 0.00021 0.00002 0.00023 1.93571 A22 1.88209 0.00002 -0.00001 0.00012 0.00011 1.88220 A23 1.86310 0.00002 0.00009 0.00013 0.00022 1.86332 A24 1.89654 -0.00002 -0.00006 -0.00009 -0.00015 1.89639 D1 -3.10256 -0.00056 0.00015 0.00018 0.00033 -3.10223 D2 -0.01770 0.00056 -0.00023 -0.00012 -0.00034 -0.01805 D3 0.03404 -0.00054 0.00052 0.00046 0.00098 0.03502 D4 3.11889 0.00058 0.00015 0.00016 0.00031 3.11920 D5 2.40855 0.00302 0.00000 0.00000 0.00000 2.40856 D6 -0.67812 0.00193 -0.00002 0.00085 0.00083 -0.67728 D7 -0.67801 0.00193 0.00036 0.00029 0.00065 -0.67736 D8 2.51850 0.00084 0.00034 0.00114 0.00148 2.51998 D9 2.19161 -0.00054 0.00220 0.00072 0.00293 2.19454 D10 -2.01793 -0.00053 0.00224 0.00093 0.00317 -2.01476 D11 0.08126 -0.00053 0.00221 0.00081 0.00303 0.08428 D12 -1.00455 0.00054 0.00185 0.00042 0.00227 -1.00228 D13 1.06909 0.00055 0.00188 0.00063 0.00252 1.07161 D14 -3.11491 0.00055 0.00186 0.00051 0.00237 -3.11254 D15 0.03406 -0.00054 0.00023 0.00074 0.00097 0.03503 D16 -3.10248 -0.00056 -0.00023 0.00048 0.00025 -3.10223 D17 3.11902 0.00058 0.00025 -0.00015 0.00010 3.11913 D18 -0.01752 0.00056 -0.00020 -0.00041 -0.00061 -0.01813 D19 1.06880 0.00055 0.00321 -0.00089 0.00233 1.07112 D20 -3.11519 0.00054 0.00305 -0.00085 0.00220 -3.11299 D21 -1.00487 0.00053 0.00311 -0.00101 0.00210 -1.00277 D22 -2.01832 -0.00053 0.00319 -0.00004 0.00315 -2.01517 D23 0.08088 -0.00053 0.00303 -0.00001 0.00302 0.08390 D24 2.19120 -0.00054 0.00309 -0.00017 0.00293 2.19412 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005927 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-1.897442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395549 -1.198093 0.848902 2 6 0 -0.104813 -0.072266 1.506753 3 6 0 1.158797 0.072350 2.283847 4 6 0 1.877175 1.198121 2.246609 5 1 0 1.566003 2.067046 1.681203 6 1 0 2.813158 1.281627 2.786038 7 1 0 -1.299193 -1.281775 0.256918 8 1 0 0.249585 -2.066902 0.871642 9 6 0 -1.017086 1.126483 1.425684 10 1 0 -1.308469 1.463449 2.424359 11 1 0 -0.524457 1.972446 0.938774 12 1 0 -1.919292 0.893850 0.858976 13 6 0 1.642685 -1.126498 3.061297 14 1 0 1.854493 -1.972562 2.401940 15 1 0 2.555729 -0.894100 3.610460 16 1 0 0.883022 -1.463176 3.772187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335957 0.000000 3 C 2.467607 1.490470 0.000000 4 C 3.586182 2.467701 1.335970 0.000000 5 H 3.898916 2.720058 2.123160 1.082378 0.000000 6 H 4.494142 3.461814 2.109848 1.083523 1.841994 7 H 1.083522 2.109868 3.461764 4.494226 4.631688 8 H 1.082379 2.123096 2.719814 3.898712 4.413373 9 C 2.474397 1.508580 2.565562 3.009285 2.760851 10 H 3.224794 2.156202 2.835895 3.201612 3.029719 11 H 3.174431 2.163226 2.872792 2.842155 2.220399 12 H 2.588073 2.155302 3.489950 4.053550 3.768252 13 C 3.009022 2.565494 1.508579 2.474380 3.479836 14 H 2.841552 2.872519 2.163239 3.174567 4.113529 15 H 4.053228 3.489911 2.155307 2.588033 3.670146 16 H 3.201657 2.835955 2.156164 3.224629 4.159464 6 7 8 9 10 6 H 0.000000 7 H 5.466161 0.000000 8 H 4.631357 1.842016 0.000000 9 C 4.067605 2.691710 3.479816 0.000000 10 H 4.141459 3.497734 4.159548 1.093527 0.000000 11 H 3.876764 3.413956 4.113390 1.093352 1.755197 12 H 5.124454 2.341013 3.670182 1.090528 1.774253 13 C 2.691625 4.067345 2.760376 3.850394 3.977791 14 H 3.414135 3.876086 2.219559 4.336256 4.670225 15 H 2.340882 5.124155 3.767611 4.649840 4.679412 16 H 3.497408 4.141507 3.029668 3.977790 3.896717 11 12 13 14 15 11 H 0.000000 12 H 1.765021 0.000000 13 C 4.336480 4.649699 0.000000 14 H 4.833564 4.983825 1.093361 0.000000 15 H 4.984229 5.549166 1.090523 1.765031 0.000000 16 H 4.670409 4.679245 1.093528 1.755223 1.774247 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8698544 3.0938929 2.1122613 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8514945196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.86D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000131 0.000119 0.000213 Rot= 1.000000 -0.000007 -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) = -234.696799651 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001653780 -0.001284622 0.002924809 2 6 0.001542775 0.002483713 -0.002989080 3 6 0.001977416 -0.002475029 -0.002733595 4 6 -0.001870851 0.001273587 0.002792246 5 1 -0.000000404 0.000000699 0.000000025 6 1 0.000000016 -0.000002792 0.000000188 7 1 0.000000157 0.000001937 0.000000616 8 1 -0.000003415 0.000002072 -0.000000715 9 6 0.000003251 0.000019149 0.000000994 10 1 0.000001326 -0.000006263 -0.000001290 11 1 -0.000000818 -0.000003345 -0.000001088 12 1 -0.000001315 -0.000001157 -0.000002794 13 6 0.000002205 -0.000021097 0.000006097 14 1 0.000001581 0.000006207 0.000003681 15 1 0.000001469 0.000001048 0.000000840 16 1 0.000000387 0.000005892 -0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989080 RMS 0.001125941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030359 RMS 0.000610069 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 24 out of 61 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= -1.84D-07 DEPred=-1.90D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 9.69D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00225 0.00237 0.01154 0.01930 0.02904 Eigenvalues --- 0.03024 0.03630 0.03673 0.05825 0.06565 Eigenvalues --- 0.07023 0.07149 0.11482 0.13081 0.14178 Eigenvalues --- 0.15236 0.15930 0.15997 0.16000 0.16084 Eigenvalues --- 0.16249 0.16415 0.18630 0.20041 0.24902 Eigenvalues --- 0.27933 0.31648 0.32858 0.33852 0.34262 Eigenvalues --- 0.34406 0.34544 0.34704 0.34850 0.35065 Eigenvalues --- 0.35580 0.35607 0.35965 0.37969 0.57611 Eigenvalues --- 0.598431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.77336217D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81052 0.24713 -0.05766 Iteration 1 RMS(Cart)= 0.00013470 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52459 0.00000 0.00001 -0.00001 0.00000 2.52459 R2 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R3 2.04540 -0.00000 -0.00001 -0.00000 -0.00001 2.04539 R4 2.81658 0.00001 -0.00001 0.00005 0.00004 2.81662 R5 2.85080 0.00000 -0.00001 0.00003 0.00001 2.85082 R6 2.52462 -0.00001 -0.00001 -0.00001 -0.00002 2.52460 R7 2.85080 0.00001 -0.00000 0.00004 0.00004 2.85084 R8 2.04540 0.00000 0.00000 -0.00000 0.00000 2.04540 R9 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R10 2.06647 -0.00000 0.00000 -0.00001 -0.00000 2.06646 R11 2.06614 -0.00000 0.00001 -0.00002 -0.00001 2.06612 R12 2.06080 0.00000 -0.00000 0.00001 0.00001 2.06081 R13 2.06615 -0.00001 -0.00000 -0.00001 -0.00001 2.06614 R14 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R15 2.06647 -0.00000 -0.00000 -0.00001 -0.00001 2.06646 A1 2.11252 -0.00000 0.00000 -0.00002 -0.00002 2.11250 A2 2.13693 0.00000 0.00003 -0.00001 0.00001 2.13695 A3 2.03373 -0.00000 -0.00003 0.00003 0.00000 2.03373 A4 2.12116 -0.00003 0.00007 -0.00005 0.00002 2.12118 A5 2.10781 0.00010 -0.00003 0.00002 -0.00001 2.10780 A6 2.05285 -0.00002 -0.00003 0.00003 -0.00000 2.05285 A7 2.12128 -0.00005 0.00000 -0.00003 -0.00003 2.12126 A8 2.05276 -0.00000 0.00003 0.00002 0.00005 2.05282 A9 2.10777 0.00010 -0.00003 0.00000 -0.00002 2.10775 A10 2.13703 0.00000 -0.00000 0.00001 0.00001 2.13704 A11 2.11247 -0.00000 0.00002 -0.00003 -0.00002 2.11245 A12 2.03369 0.00000 -0.00001 0.00002 0.00001 2.03369 A13 1.93576 -0.00001 -0.00001 -0.00003 -0.00004 1.93572 A14 1.94581 0.00000 0.00000 0.00002 0.00002 1.94583 A15 1.93768 -0.00000 0.00001 -0.00003 -0.00003 1.93766 A16 1.86329 0.00001 -0.00003 0.00007 0.00004 1.86333 A17 1.89640 0.00000 0.00001 -0.00001 0.00000 1.89640 A18 1.88219 0.00000 0.00001 -0.00000 0.00001 1.88220 A19 1.94582 0.00000 0.00002 -0.00001 0.00001 1.94583 A20 1.93769 -0.00000 0.00002 -0.00004 -0.00003 1.93767 A21 1.93571 -0.00000 -0.00001 -0.00001 -0.00002 1.93569 A22 1.88220 -0.00000 -0.00002 0.00001 -0.00001 1.88219 A23 1.86332 0.00000 -0.00003 0.00007 0.00004 1.86336 A24 1.89639 0.00000 0.00002 -0.00001 0.00001 1.89640 D1 -3.10223 -0.00056 -0.00004 0.00007 0.00003 -3.10220 D2 -0.01805 0.00056 0.00003 0.00000 0.00003 -0.01802 D3 0.03502 -0.00056 -0.00009 0.00012 0.00002 0.03504 D4 3.11920 0.00056 -0.00003 0.00006 0.00002 3.11922 D5 2.40856 0.00303 -0.00000 0.00000 0.00000 2.40856 D6 -0.67728 0.00193 -0.00016 0.00012 -0.00005 -0.67733 D7 -0.67736 0.00194 -0.00006 0.00006 0.00000 -0.67736 D8 2.51998 0.00084 -0.00022 0.00018 -0.00004 2.51994 D9 2.19454 -0.00054 -0.00017 -0.00013 -0.00030 2.19424 D10 -2.01476 -0.00054 -0.00021 -0.00005 -0.00027 -2.01502 D11 0.08428 -0.00054 -0.00019 -0.00007 -0.00025 0.08403 D12 -1.00228 0.00054 -0.00011 -0.00019 -0.00030 -1.00258 D13 1.07161 0.00054 -0.00015 -0.00012 -0.00027 1.07134 D14 -3.11254 0.00054 -0.00013 -0.00013 -0.00025 -3.11279 D15 0.03503 -0.00056 -0.00014 0.00015 0.00000 0.03503 D16 -3.10223 -0.00056 -0.00009 0.00007 -0.00002 -3.10225 D17 3.11913 0.00057 0.00002 0.00003 0.00005 3.11918 D18 -0.01813 0.00056 0.00008 -0.00005 0.00003 -0.01810 D19 1.07112 0.00054 0.00012 0.00003 0.00015 1.07127 D20 -3.11299 0.00054 0.00012 0.00001 0.00012 -3.11287 D21 -1.00277 0.00054 0.00014 -0.00005 0.00010 -1.00267 D22 -2.01517 -0.00054 -0.00004 0.00014 0.00010 -2.01507 D23 0.08390 -0.00054 -0.00004 0.00012 0.00008 0.08398 D24 2.19412 -0.00054 -0.00002 0.00007 0.00005 2.19418 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-8.569025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0835 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.336 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0835 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.0385 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.4372 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5239 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5338 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.7686 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.6196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5407 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.6146 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.7665 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.4426 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.0353 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.5216 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.911 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4868 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.021 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7589 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6555 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8416 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4874 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.0217 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.9079 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8422 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.7604 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6553 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.7445 -DE/DX = -0.0006 ! ! D2 D(7,1,2,9) -1.034 -DE/DX = 0.0006 ! ! D3 D(8,1,2,3) 2.0064 -DE/DX = -0.0006 ! ! D4 D(8,1,2,9) 178.7169 -DE/DX = 0.0006 ! ! D5 D(1,2,3,4) 138.0 -DE/DX = 0.003 ! ! D6 D(1,2,3,13) -38.8056 -DE/DX = 0.0019 ! ! D7 D(9,2,3,4) -38.8101 -DE/DX = 0.0019 ! ! D8 D(9,2,3,13) 144.3843 -DE/DX = 0.0008 ! ! D9 D(1,2,9,10) 125.7378 -DE/DX = -0.0005 ! ! D10 D(1,2,9,11) -115.4372 -DE/DX = -0.0005 ! ! D11 D(1,2,9,12) 4.829 -DE/DX = -0.0005 ! ! D12 D(3,2,9,10) -57.4264 -DE/DX = 0.0005 ! ! D13 D(3,2,9,11) 61.3986 -DE/DX = 0.0005 ! ! D14 D(3,2,9,12) -178.3352 -DE/DX = 0.0005 ! ! D15 D(2,3,4,5) 2.007 -DE/DX = -0.0006 ! ! D16 D(2,3,4,6) -177.7446 -DE/DX = -0.0006 ! ! D17 D(13,3,4,5) 178.7128 -DE/DX = 0.0006 ! ! D18 D(13,3,4,6) -1.0389 -DE/DX = 0.0006 ! ! D19 D(2,3,13,14) 61.3709 -DE/DX = 0.0005 ! ! D20 D(2,3,13,15) -178.3613 -DE/DX = 0.0005 ! ! D21 D(2,3,13,16) -57.4543 -DE/DX = 0.0005 ! ! D22 D(4,3,13,14) -115.4607 -DE/DX = -0.0005 ! ! D23 D(4,3,13,15) 4.8071 -DE/DX = -0.0005 ! ! D24 D(4,3,13,16) 125.7141 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878777 RMS(Int)= 0.01029254 Iteration 2 RMS(Cart)= 0.00032876 RMS(Int)= 0.01029184 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.01029184 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01029184 Iteration 1 RMS(Cart)= 0.01143253 RMS(Int)= 0.00626496 Iteration 2 RMS(Cart)= 0.00695972 RMS(Int)= 0.00697149 Iteration 3 RMS(Cart)= 0.00423773 RMS(Int)= 0.00796552 Iteration 4 RMS(Cart)= 0.00258063 RMS(Int)= 0.00871118 Iteration 5 RMS(Cart)= 0.00157161 RMS(Int)= 0.00920414 Iteration 6 RMS(Cart)= 0.00095715 RMS(Int)= 0.00951638 Iteration 7 RMS(Cart)= 0.00058294 RMS(Int)= 0.00971054 Iteration 8 RMS(Cart)= 0.00035504 RMS(Int)= 0.00983018 Iteration 9 RMS(Cart)= 0.00021624 RMS(Int)= 0.00990354 Iteration 10 RMS(Cart)= 0.00013170 RMS(Int)= 0.00994840 Iteration 11 RMS(Cart)= 0.00008021 RMS(Int)= 0.00997578 Iteration 12 RMS(Cart)= 0.00004885 RMS(Int)= 0.00999249 Iteration 13 RMS(Cart)= 0.00002975 RMS(Int)= 0.01000267 Iteration 14 RMS(Cart)= 0.00001812 RMS(Int)= 0.01000888 Iteration 15 RMS(Cart)= 0.00001104 RMS(Int)= 0.01001266 Iteration 16 RMS(Cart)= 0.00000672 RMS(Int)= 0.01001496 Iteration 17 RMS(Cart)= 0.00000409 RMS(Int)= 0.01001636 Iteration 18 RMS(Cart)= 0.00000249 RMS(Int)= 0.01001722 Iteration 19 RMS(Cart)= 0.00000152 RMS(Int)= 0.01001774 Iteration 20 RMS(Cart)= 0.00000093 RMS(Int)= 0.01001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417090 -1.214706 0.882823 2 6 0 -0.096716 -0.070178 1.493161 3 6 0 1.167272 0.070220 2.270451 4 6 0 1.856587 1.214702 2.281015 5 1 0 1.529104 2.094871 1.742774 6 1 0 2.784225 1.303036 2.833945 7 1 0 -1.329033 -1.303162 0.304396 8 1 0 0.211112 -2.094789 0.932340 9 6 0 -0.996490 1.136984 1.398082 10 1 0 -1.270502 1.498843 2.392998 11 1 0 -0.501047 1.966480 0.886262 12 1 0 -1.908868 0.902458 0.848664 13 6 0 1.658081 -1.136981 3.030505 14 1 0 1.891213 -1.966493 2.357404 15 1 0 2.560103 -0.902521 3.596778 16 1 0 0.893836 -1.498763 3.723991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336075 0.000000 3 C 2.467134 1.490489 0.000000 4 C 3.609235 2.467190 1.336079 0.000000 5 H 3.934526 2.719014 2.123341 1.082426 0.000000 6 H 4.516007 3.461682 2.109952 1.083534 1.842006 7 H 1.083532 2.109981 3.461660 4.516065 4.667388 8 H 1.082422 2.123283 2.718832 3.934367 4.466225 9 C 2.476215 1.508599 2.565322 2.987584 2.723047 10 H 3.220604 2.156225 2.828202 3.141967 2.935274 11 H 3.182296 2.163281 2.880117 2.840589 2.207173 12 H 2.590165 2.155294 3.489518 4.040764 3.747124 13 C 2.987459 2.565308 1.508611 2.476197 3.481343 14 H 2.840393 2.880067 2.163296 3.182300 4.123538 15 H 4.040631 3.489511 2.155306 2.590135 3.672145 16 H 3.141887 2.828189 2.156213 3.220553 4.152469 6 7 8 9 10 6 H 0.000000 7 H 5.487238 0.000000 8 H 4.667143 1.842019 0.000000 9 C 4.047601 2.694633 3.481318 0.000000 10 H 4.083330 3.495271 4.152457 1.093564 0.000000 11 H 3.876421 3.422672 4.123494 1.093383 1.755277 12 H 5.111450 2.344610 3.672167 1.090549 1.774304 13 C 2.694535 4.047485 2.722758 3.857779 3.991312 14 H 3.422627 3.876188 2.206809 4.346342 4.691082 15 H 2.344488 5.111328 3.746798 4.652224 4.678586 16 H 3.495115 4.083263 2.935077 3.991284 3.929573 11 12 13 14 15 11 H 0.000000 12 H 1.765082 0.000000 13 C 4.346387 4.652189 0.000000 14 H 4.832746 4.994776 1.093391 0.000000 15 H 4.994868 5.548133 1.090542 1.765078 0.000000 16 H 4.691089 4.678517 1.093563 1.755303 1.774298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8604903 3.1356107 2.0964039 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9465311694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 8.60D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002110 -0.000059 -0.003494 Rot= 1.000000 0.000006 -0.000005 -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) = -234.697511120 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001651881 -0.000930764 0.001945125 2 6 0.001557367 0.001288005 -0.000231034 3 6 -0.000493071 -0.001290599 -0.001493936 4 6 -0.000991909 0.000932227 0.002348307 5 1 0.000178987 -0.000173837 -0.000011430 6 1 0.000037138 0.000005200 -0.000049518 7 1 0.000027216 -0.000005852 -0.000054658 8 1 -0.000072451 0.000172901 -0.000163897 9 6 0.000417674 0.000194860 -0.001092639 10 1 0.000082376 -0.000215937 -0.000065702 11 1 -0.000213949 0.000081466 -0.000141642 12 1 0.000078607 -0.000000941 -0.000055429 13 6 0.000786196 -0.000195644 -0.000867305 14 1 0.000220456 -0.000081541 0.000130304 15 1 0.000016304 0.000003528 -0.000094164 16 1 0.000020940 0.000216930 -0.000102381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348307 RMS 0.000739511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293628 RMS 0.000568461 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00225 0.00237 0.01156 0.01927 0.02904 Eigenvalues --- 0.03024 0.03629 0.03673 0.05825 0.06564 Eigenvalues --- 0.07024 0.07149 0.11482 0.13083 0.14180 Eigenvalues --- 0.15238 0.15930 0.15997 0.16000 0.16084 Eigenvalues --- 0.16251 0.16416 0.18672 0.20052 0.24923 Eigenvalues --- 0.27954 0.31647 0.32860 0.33851 0.34265 Eigenvalues --- 0.34406 0.34544 0.34703 0.34850 0.35065 Eigenvalues --- 0.35580 0.35607 0.35965 0.37977 0.57610 Eigenvalues --- 0.598431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.74051668D-04 EMin= 2.25232611D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04400654 RMS(Int)= 0.00074468 Iteration 2 RMS(Cart)= 0.00112835 RMS(Int)= 0.00010278 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00010278 Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00002210 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00002532 Iteration 4 RMS(Cart)= 0.00000815 RMS(Int)= 0.00002768 Iteration 5 RMS(Cart)= 0.00000495 RMS(Int)= 0.00002923 Iteration 6 RMS(Cart)= 0.00000301 RMS(Int)= 0.00003021 Iteration 7 RMS(Cart)= 0.00000183 RMS(Int)= 0.00003082 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00003119 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 0.00027 0.00000 0.00164 0.00164 2.52646 R2 2.04758 0.00001 0.00000 -0.00019 -0.00019 2.04739 R3 2.04548 -0.00019 0.00000 -0.00085 -0.00085 2.04463 R4 2.81662 -0.00032 0.00000 -0.00460 -0.00460 2.81201 R5 2.85084 -0.00009 0.00000 0.00093 0.00093 2.85177 R6 2.52482 0.00027 0.00000 0.00148 0.00148 2.52631 R7 2.85086 -0.00009 0.00000 0.00117 0.00117 2.85204 R8 2.04549 -0.00019 0.00000 -0.00075 -0.00075 2.04473 R9 2.04758 0.00001 0.00000 -0.00018 -0.00018 2.04741 R10 2.06654 -0.00015 0.00000 -0.00059 -0.00059 2.06594 R11 2.06620 0.00003 0.00000 -0.00002 -0.00002 2.06618 R12 2.06084 -0.00004 0.00000 -0.00027 -0.00027 2.06057 R13 2.06621 0.00003 0.00000 -0.00004 -0.00004 2.06617 R14 2.06083 -0.00003 0.00000 -0.00029 -0.00029 2.06054 R15 2.06653 -0.00015 0.00000 -0.00065 -0.00065 2.06589 A1 2.11252 -0.00000 0.00000 -0.00139 -0.00139 2.11113 A2 2.13701 0.00006 0.00000 0.00198 0.00198 2.13899 A3 2.03365 -0.00005 0.00000 -0.00058 -0.00058 2.03307 A4 2.12031 0.00042 0.00000 0.00177 0.00146 2.12176 A5 2.11024 -0.00101 0.00000 -0.00766 -0.00795 2.10229 A6 2.05250 0.00060 0.00000 0.00518 0.00487 2.05737 A7 2.12038 0.00041 0.00000 0.00130 0.00100 2.12138 A8 2.05247 0.00060 0.00000 0.00575 0.00545 2.05791 A9 2.11020 -0.00101 0.00000 -0.00776 -0.00804 2.10216 A10 2.13710 0.00006 0.00000 0.00197 0.00197 2.13907 A11 2.11246 -0.00000 0.00000 -0.00144 -0.00145 2.11101 A12 2.03362 -0.00005 0.00000 -0.00052 -0.00052 2.03310 A13 1.93573 -0.00027 0.00000 0.00142 0.00141 1.93714 A14 1.94583 0.00037 0.00000 0.00143 0.00143 1.94726 A15 1.93762 -0.00010 0.00000 -0.00256 -0.00256 1.93506 A16 1.86333 0.00007 0.00000 0.00265 0.00264 1.86598 A17 1.89640 0.00011 0.00000 -0.00026 -0.00026 1.89615 A18 1.88222 -0.00017 0.00000 -0.00262 -0.00262 1.87960 A19 1.94583 0.00037 0.00000 0.00134 0.00133 1.94716 A20 1.93763 -0.00010 0.00000 -0.00260 -0.00260 1.93503 A21 1.93570 -0.00027 0.00000 0.00165 0.00165 1.93735 A22 1.88221 -0.00017 0.00000 -0.00282 -0.00282 1.87939 A23 1.86337 0.00007 0.00000 0.00270 0.00270 1.86606 A24 1.89640 0.00011 0.00000 -0.00022 -0.00022 1.89619 D1 -3.12167 -0.00013 0.00000 0.02367 0.02356 -3.09810 D2 0.00147 0.00023 0.00000 -0.02324 -0.02313 -0.02166 D3 0.01557 -0.00031 0.00000 0.02675 0.02665 0.04222 D4 3.13871 0.00005 0.00000 -0.02015 -0.02005 3.11866 D5 2.51327 0.00229 0.00000 0.00000 0.00000 2.51327 D6 -0.61042 0.00196 0.00000 0.04491 0.04503 -0.56539 D7 -0.61045 0.00196 0.00000 0.04554 0.04567 -0.56478 D8 2.54904 0.00163 0.00000 0.09045 0.09070 2.63975 D9 2.17550 -0.00025 0.00000 0.04216 0.04210 2.21760 D10 -2.03376 -0.00010 0.00000 0.04737 0.04730 -1.98645 D11 0.06530 -0.00014 0.00000 0.04326 0.04320 0.10850 D12 -0.98386 0.00009 0.00000 -0.00300 -0.00294 -0.98679 D13 1.09007 0.00024 0.00000 0.00220 0.00227 1.09234 D14 -3.09406 0.00021 0.00000 -0.00190 -0.00184 -3.09590 D15 0.01556 -0.00031 0.00000 0.02646 0.02635 0.04191 D16 -3.12172 -0.00013 0.00000 0.02303 0.02292 -3.09880 D17 3.13867 0.00005 0.00000 -0.01979 -0.01967 3.11899 D18 0.00139 0.00023 0.00000 -0.02321 -0.02310 -0.02171 D19 1.09000 0.00024 0.00000 0.00578 0.00584 1.09584 D20 -3.09414 0.00021 0.00000 0.00134 0.00140 -3.09274 D21 -0.98395 0.00009 0.00000 0.00042 0.00048 -0.98347 D22 -2.03380 -0.00010 0.00000 0.05032 0.05026 -1.98354 D23 0.06524 -0.00014 0.00000 0.04587 0.04582 0.11106 D24 2.17544 -0.00025 0.00000 0.04496 0.04490 2.22033 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.109506 0.001800 NO RMS Displacement 0.043899 0.001200 NO Predicted change in Energy=-1.428064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435461 -1.216420 0.913475 2 6 0 -0.114299 -0.071210 1.524021 3 6 0 1.147649 0.070804 2.299663 4 6 0 1.837074 1.216138 2.310132 5 1 0 1.499150 2.103986 1.792139 6 1 0 2.775109 1.297018 2.846221 7 1 0 -1.337125 -1.296844 0.318194 8 1 0 0.178899 -2.104478 0.981130 9 6 0 -0.991011 1.147827 1.373441 10 1 0 -1.266340 1.555217 2.349875 11 1 0 -0.479582 1.945936 0.828532 12 1 0 -1.903049 0.905331 0.827212 13 6 0 1.678155 -1.147693 3.014933 14 1 0 1.936672 -1.945011 2.312855 15 1 0 2.575585 -0.903890 3.584257 16 1 0 0.930361 -1.556711 3.699507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336944 0.000000 3 C 2.466719 1.488053 0.000000 4 C 3.610042 2.466392 1.336864 0.000000 5 H 3.942064 2.721503 2.124844 1.082027 0.000000 6 H 4.512276 3.459615 2.109727 1.083441 1.841292 7 H 1.083431 2.109858 3.459882 4.512031 4.667184 8 H 1.081972 2.124824 2.721923 3.942370 4.484637 9 C 2.471815 1.509089 2.567437 2.979953 2.700084 10 H 3.230414 2.157429 2.834316 3.122135 2.874048 11 H 3.163805 2.164721 2.885867 2.845108 2.206559 12 H 2.581295 2.153788 3.488740 4.035365 3.734008 13 C 2.981313 2.567981 1.509233 2.471780 3.478603 14 H 2.848882 2.887884 2.164773 3.162719 4.105721 15 H 4.036973 3.489040 2.153882 2.581339 3.663019 16 H 3.121417 2.833860 2.157680 3.231282 4.166806 6 7 8 9 10 6 H 0.000000 7 H 5.479918 0.000000 8 H 4.667874 1.841218 0.000000 9 C 4.046604 2.685099 3.478518 0.000000 10 H 4.079992 3.502426 4.165999 1.093250 0.000000 11 H 3.883964 3.392852 4.106427 1.093374 1.756740 12 H 5.110282 2.330010 3.662943 1.090405 1.773768 13 C 2.684843 4.048031 2.701771 3.884373 4.051922 14 H 3.390901 3.887999 2.211038 4.361132 4.744708 15 H 2.329914 5.111836 3.736547 4.670959 4.725599 16 H 3.503564 4.079497 2.873033 4.051762 4.041175 11 12 13 14 15 11 H 0.000000 12 H 1.763270 0.000000 13 C 4.359670 4.671836 0.000000 14 H 4.814662 5.007499 1.093372 0.000000 15 H 5.004955 5.561721 1.090390 1.763124 0.000000 16 H 4.743309 4.726515 1.093221 1.756770 1.773759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8911422 3.1427285 2.0816738 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9650471758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.010503 0.000212 0.016445 Rot= 1.000000 -0.000015 -0.000045 0.000113 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697645778 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001864010 -0.001107432 0.003224212 2 6 0.001920799 0.002280764 -0.003279543 3 6 0.001999519 -0.002363384 -0.003107240 4 6 -0.001965485 0.001204043 0.003137365 5 1 -0.000015579 -0.000002039 -0.000027264 6 1 0.000019959 0.000039346 -0.000002524 7 1 -0.000017754 -0.000032631 -0.000008153 8 1 0.000067628 -0.000035011 0.000029736 9 6 -0.000022368 -0.000092732 0.000013317 10 1 -0.000029525 0.000059866 -0.000000806 11 1 0.000063607 -0.000000737 0.000013590 12 1 -0.000021091 0.000008253 0.000059809 13 6 -0.000033863 0.000112324 -0.000055918 14 1 -0.000065901 -0.000027982 -0.000071998 15 1 -0.000039279 0.000004667 0.000044610 16 1 0.000003343 -0.000047315 0.000030808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279543 RMS 0.001200736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003291625 RMS 0.000664690 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 25 out of 61 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= -1.35D-04 DEPred=-1.43D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 9.6547D-01 5.1555D-01 Trust test= 9.43D-01 RLast= 1.72D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.01197 0.01929 0.02904 Eigenvalues --- 0.03022 0.03631 0.03666 0.05833 0.06559 Eigenvalues --- 0.07042 0.07128 0.11484 0.13081 0.14290 Eigenvalues --- 0.15287 0.15935 0.15997 0.16001 0.16084 Eigenvalues --- 0.16257 0.16424 0.18678 0.20119 0.24895 Eigenvalues --- 0.27946 0.31647 0.32849 0.33863 0.34268 Eigenvalues --- 0.34406 0.34544 0.34723 0.34852 0.35070 Eigenvalues --- 0.35581 0.35607 0.35965 0.38088 0.57614 Eigenvalues --- 0.598421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25750972D-06 EMin= 2.26135928D-03 Quartic linear search produced a step of -0.02876. Iteration 1 RMS(Cart)= 0.00201846 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 -0.00004 -0.00005 -0.00006 -0.00010 2.52636 R2 2.04739 0.00002 0.00001 0.00005 0.00005 2.04744 R3 2.04463 0.00007 0.00002 0.00017 0.00020 2.04483 R4 2.81201 -0.00021 0.00013 -0.00067 -0.00053 2.81148 R5 2.85177 -0.00002 -0.00003 -0.00005 -0.00007 2.85169 R6 2.52631 0.00008 -0.00004 0.00011 0.00007 2.52638 R7 2.85204 -0.00011 -0.00003 -0.00032 -0.00035 2.85168 R8 2.04473 0.00002 0.00002 0.00004 0.00006 2.04480 R9 2.04741 0.00002 0.00001 0.00005 0.00005 2.04746 R10 2.06594 0.00003 0.00002 0.00001 0.00003 2.06597 R11 2.06618 0.00002 0.00000 0.00011 0.00011 2.06628 R12 2.06057 -0.00001 0.00001 -0.00002 -0.00001 2.06056 R13 2.06617 0.00005 0.00000 0.00010 0.00010 2.06627 R14 2.06054 -0.00001 0.00001 -0.00000 0.00001 2.06054 R15 2.06589 0.00003 0.00002 0.00008 0.00010 2.06599 A1 2.11113 0.00007 0.00004 0.00051 0.00055 2.11167 A2 2.13899 -0.00008 -0.00006 -0.00057 -0.00063 2.13836 A3 2.03307 0.00001 0.00002 0.00006 0.00008 2.03315 A4 2.12176 -0.00015 -0.00004 -0.00014 -0.00017 2.12159 A5 2.10229 0.00025 0.00023 0.00027 0.00051 2.10280 A6 2.05737 -0.00003 -0.00014 -0.00015 -0.00028 2.05709 A7 2.12138 0.00005 -0.00003 0.00042 0.00040 2.12178 A8 2.05791 -0.00024 -0.00016 -0.00082 -0.00097 2.05694 A9 2.10216 0.00026 0.00023 0.00036 0.00060 2.10275 A10 2.13907 -0.00006 -0.00006 -0.00049 -0.00055 2.13852 A11 2.11101 0.00007 0.00004 0.00053 0.00057 2.11158 A12 2.03310 -0.00001 0.00001 -0.00004 -0.00002 2.03308 A13 1.93714 0.00008 -0.00004 0.00054 0.00050 1.93765 A14 1.94726 -0.00009 -0.00004 -0.00064 -0.00068 1.94658 A15 1.93506 0.00003 0.00007 0.00030 0.00037 1.93543 A16 1.86598 -0.00002 -0.00008 -0.00015 -0.00023 1.86575 A17 1.89615 -0.00006 0.00001 -0.00036 -0.00035 1.89579 A18 1.87960 0.00005 0.00008 0.00029 0.00036 1.87996 A19 1.94716 -0.00009 -0.00004 -0.00052 -0.00056 1.94660 A20 1.93503 0.00003 0.00007 0.00031 0.00038 1.93541 A21 1.93735 0.00006 -0.00005 0.00022 0.00018 1.93753 A22 1.87939 0.00007 0.00008 0.00063 0.00071 1.88011 A23 1.86606 -0.00002 -0.00008 -0.00025 -0.00033 1.86573 A24 1.89619 -0.00004 0.00001 -0.00041 -0.00040 1.89579 D1 -3.09810 -0.00063 -0.00068 -0.00043 -0.00110 -3.09920 D2 -0.02166 0.00061 0.00067 -0.00066 0.00000 -0.02166 D3 0.04222 -0.00062 -0.00077 -0.00055 -0.00131 0.04091 D4 3.11866 0.00062 0.00058 -0.00078 -0.00020 3.11845 D5 2.51327 0.00329 -0.00000 0.00000 0.00000 2.51328 D6 -0.56539 0.00210 -0.00130 0.00086 -0.00044 -0.56583 D7 -0.56478 0.00207 -0.00131 0.00021 -0.00110 -0.56588 D8 2.63975 0.00088 -0.00261 0.00107 -0.00155 2.63820 D9 2.21760 -0.00057 -0.00121 0.00450 0.00329 2.22089 D10 -1.98645 -0.00060 -0.00136 0.00425 0.00289 -1.98356 D11 0.10850 -0.00058 -0.00124 0.00439 0.00315 0.11164 D12 -0.98679 0.00062 0.00008 0.00428 0.00436 -0.98243 D13 1.09234 0.00059 -0.00007 0.00403 0.00396 1.09630 D14 -3.09590 0.00061 0.00005 0.00416 0.00422 -3.09168 D15 0.04191 -0.00061 -0.00076 -0.00002 -0.00078 0.04113 D16 -3.09880 -0.00060 -0.00066 0.00029 -0.00036 -3.09916 D17 3.11899 0.00059 0.00057 -0.00094 -0.00038 3.11862 D18 -0.02171 0.00060 0.00066 -0.00063 0.00003 -0.02168 D19 1.09584 0.00056 -0.00017 -0.00088 -0.00105 1.09480 D20 -3.09274 0.00060 -0.00004 -0.00021 -0.00025 -3.09300 D21 -0.98347 0.00060 -0.00001 -0.00037 -0.00038 -0.98385 D22 -1.98354 -0.00062 -0.00145 -0.00003 -0.00148 -1.98502 D23 0.11106 -0.00057 -0.00132 0.00063 -0.00068 0.11038 D24 2.22033 -0.00057 -0.00129 0.00048 -0.00081 2.21952 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007546 0.001800 NO RMS Displacement 0.002019 0.001200 NO Predicted change in Energy=-7.802550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434144 -1.216459 0.912985 2 6 0 -0.113619 -0.071097 1.523463 3 6 0 1.147838 0.071215 2.299307 4 6 0 1.837380 1.216518 2.310239 5 1 0 1.499604 2.104010 1.791471 6 1 0 2.775113 1.297917 2.846834 7 1 0 -1.335993 -1.298157 0.318110 8 1 0 0.181626 -2.103687 0.980396 9 6 0 -0.990988 1.147562 1.374041 10 1 0 -1.263330 1.556793 2.350558 11 1 0 -0.480760 1.944673 0.826436 12 1 0 -1.904901 0.904536 0.831206 13 6 0 1.676908 -1.147615 3.014677 14 1 0 1.934042 -1.945145 2.312249 15 1 0 2.574383 -0.905027 3.584454 16 1 0 0.928627 -1.556036 3.699162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336890 0.000000 3 C 2.466304 1.487770 0.000000 4 C 3.609919 2.466448 1.336902 0.000000 5 H 3.941654 2.721288 2.124593 1.082061 0.000000 6 H 4.512337 3.459809 2.110120 1.083467 1.841330 7 H 1.083459 2.110154 3.459730 4.512479 4.667563 8 H 1.082076 2.124503 2.720898 3.941289 4.483260 9 C 2.472093 1.509050 2.566947 2.980082 2.700387 10 H 3.231887 2.157765 2.832544 3.119586 2.871556 11 H 3.162661 2.164248 2.886438 2.847043 2.208738 12 H 2.582332 2.154013 3.488404 4.036031 3.735172 13 C 2.979662 2.566827 1.509045 2.472065 3.478611 14 H 2.845562 2.885681 2.164253 3.163141 4.105558 15 H 4.035464 3.488335 2.153992 2.582198 3.663910 16 H 3.120134 2.832840 2.157682 3.231407 4.166681 6 7 8 9 10 6 H 0.000000 7 H 5.480441 0.000000 8 H 4.666977 1.841377 0.000000 9 C 4.046633 2.686180 3.478592 0.000000 10 H 4.077049 3.505262 4.167056 1.093264 0.000000 11 H 3.886001 3.392015 4.105079 1.093430 1.756649 12 H 5.110776 2.332119 3.664050 1.090399 1.773551 13 C 2.686048 4.046197 2.699674 3.882936 4.049677 14 H 3.392733 3.884368 2.206792 4.358999 4.742175 15 H 2.331810 5.110244 3.734058 4.670216 4.723463 16 H 3.504428 4.077563 2.872215 4.049759 4.038950 11 12 13 14 15 11 H 0.000000 12 H 1.763544 0.000000 13 C 4.359607 4.669929 0.000000 14 H 4.813480 5.005163 1.093424 0.000000 15 H 5.006131 5.560475 1.090393 1.763629 0.000000 16 H 4.742772 4.723185 1.093275 1.756641 1.773551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8894023 3.1445171 2.0825528 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9836771579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000711 0.000441 -0.000316 Rot= 1.000000 -0.000052 0.000062 -0.000036 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) = -234.697646490 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001828797 -0.001197610 0.003175410 2 6 0.001732400 0.002347128 -0.003232059 3 6 0.002116556 -0.002339591 -0.003020192 4 6 -0.002015543 0.001184549 0.003072727 5 1 -0.000001621 0.000006425 -0.000003981 6 1 -0.000006042 -0.000000588 -0.000002658 7 1 0.000001218 0.000000325 0.000002674 8 1 -0.000016952 0.000002422 -0.000004970 9 6 -0.000022254 -0.000029026 -0.000023583 10 1 0.000002777 0.000011494 0.000007477 11 1 0.000011676 0.000004835 0.000002825 12 1 0.000005700 0.000000048 0.000006792 13 6 0.000026329 0.000034597 0.000021926 14 1 0.000004207 -0.000004445 0.000000969 15 1 -0.000004866 -0.000005862 -0.000004078 16 1 -0.000004789 -0.000014699 0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232059 RMS 0.001188541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003266082 RMS 0.000656862 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 25 out of 61 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= -7.13D-07 DEPred=-7.80D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.00D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00232 0.00233 0.01178 0.01948 0.02905 Eigenvalues --- 0.03021 0.03631 0.03672 0.05814 0.06515 Eigenvalues --- 0.07052 0.07137 0.11487 0.13108 0.13957 Eigenvalues --- 0.15395 0.15907 0.15996 0.15999 0.16141 Eigenvalues --- 0.16239 0.16380 0.18679 0.20525 0.24883 Eigenvalues --- 0.28992 0.32107 0.32993 0.33884 0.34358 Eigenvalues --- 0.34410 0.34512 0.34750 0.34886 0.35222 Eigenvalues --- 0.35581 0.35606 0.36109 0.39011 0.57747 Eigenvalues --- 0.598621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.62614342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02023 -0.02023 Iteration 1 RMS(Cart)= 0.00067212 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00002 -0.00000 0.00003 0.00003 2.52639 R2 2.04744 -0.00000 0.00000 -0.00001 -0.00001 2.04743 R3 2.04483 -0.00001 0.00000 -0.00003 -0.00002 2.04481 R4 2.81148 0.00002 -0.00001 0.00002 0.00001 2.81149 R5 2.85169 -0.00001 -0.00000 -0.00002 -0.00002 2.85167 R6 2.52638 0.00000 0.00000 0.00001 0.00001 2.52639 R7 2.85168 0.00001 -0.00001 0.00003 0.00002 2.85171 R8 2.04480 0.00001 0.00000 0.00002 0.00002 2.04482 R9 2.04746 -0.00001 0.00000 -0.00002 -0.00002 2.04744 R10 2.06597 0.00001 0.00000 0.00003 0.00003 2.06600 R11 2.06628 0.00001 0.00000 0.00002 0.00002 2.06631 R12 2.06056 -0.00001 -0.00000 -0.00002 -0.00002 2.06054 R13 2.06627 0.00000 0.00000 0.00003 0.00003 2.06630 R14 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R15 2.06599 0.00001 0.00000 0.00001 0.00001 2.06600 A1 2.11167 -0.00001 0.00001 -0.00006 -0.00005 2.11163 A2 2.13836 0.00002 -0.00001 0.00009 0.00008 2.13844 A3 2.03315 -0.00001 0.00000 -0.00003 -0.00003 2.03312 A4 2.12159 -0.00001 -0.00000 0.00005 0.00005 2.12164 A5 2.10280 0.00010 0.00001 -0.00011 -0.00010 2.10270 A6 2.05709 -0.00002 -0.00001 0.00004 0.00004 2.05712 A7 2.12178 -0.00008 0.00001 -0.00013 -0.00012 2.12167 A8 2.05694 0.00004 -0.00002 0.00021 0.00019 2.05713 A9 2.10275 0.00011 0.00001 -0.00009 -0.00008 2.10267 A10 2.13852 0.00000 -0.00001 0.00002 0.00001 2.13853 A11 2.11158 -0.00000 0.00001 -0.00002 -0.00001 2.11158 A12 2.03308 -0.00000 -0.00000 0.00000 0.00000 2.03308 A13 1.93765 0.00001 0.00001 0.00003 0.00004 1.93769 A14 1.94658 -0.00001 -0.00001 -0.00007 -0.00009 1.94650 A15 1.93543 0.00000 0.00001 0.00001 0.00002 1.93545 A16 1.86575 -0.00000 -0.00000 -0.00005 -0.00005 1.86570 A17 1.89579 0.00000 -0.00001 0.00002 0.00002 1.89581 A18 1.87996 0.00001 0.00001 0.00006 0.00006 1.88002 A19 1.94660 0.00000 -0.00001 -0.00005 -0.00007 1.94654 A20 1.93541 0.00000 0.00001 0.00000 0.00001 1.93542 A21 1.93753 0.00001 0.00000 0.00012 0.00012 1.93765 A22 1.88011 -0.00001 0.00001 -0.00008 -0.00006 1.88005 A23 1.86573 -0.00001 -0.00001 -0.00004 -0.00004 1.86569 A24 1.89579 -0.00000 -0.00001 0.00004 0.00003 1.89582 D1 -3.09920 -0.00060 -0.00002 0.00011 0.00009 -3.09912 D2 -0.02166 0.00060 0.00000 -0.00017 -0.00017 -0.02183 D3 0.04091 -0.00060 -0.00003 0.00028 0.00025 0.04116 D4 3.11845 0.00061 -0.00000 -0.00001 -0.00001 3.11844 D5 2.51328 0.00327 0.00000 0.00000 0.00000 2.51328 D6 -0.56583 0.00208 -0.00001 0.00015 0.00013 -0.56569 D7 -0.56588 0.00208 -0.00002 0.00028 0.00026 -0.56562 D8 2.63820 0.00090 -0.00003 0.00043 0.00039 2.63859 D9 2.22089 -0.00058 0.00007 0.00060 0.00067 2.22156 D10 -1.98356 -0.00059 0.00006 0.00051 0.00057 -1.98299 D11 0.11164 -0.00058 0.00006 0.00054 0.00061 0.11225 D12 -0.98243 0.00059 0.00009 0.00033 0.00042 -0.98202 D13 1.09630 0.00058 0.00008 0.00024 0.00032 1.09662 D14 -3.09168 0.00058 0.00009 0.00027 0.00035 -3.09133 D15 0.04113 -0.00061 -0.00002 0.00006 0.00004 0.04118 D16 -3.09916 -0.00061 -0.00001 -0.00002 -0.00003 -3.09919 D17 3.11862 0.00061 -0.00001 -0.00008 -0.00008 3.11853 D18 -0.02168 0.00061 0.00000 -0.00016 -0.00016 -0.02184 D19 1.09480 0.00059 -0.00002 0.00138 0.00135 1.09615 D20 -3.09300 0.00058 -0.00001 0.00124 0.00124 -3.09176 D21 -0.98385 0.00059 -0.00001 0.00138 0.00137 -0.98248 D22 -1.98502 -0.00058 -0.00003 0.00152 0.00149 -1.98353 D23 0.11038 -0.00058 -0.00001 0.00139 0.00137 0.11175 D24 2.21952 -0.00058 -0.00002 0.00152 0.00150 2.22103 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-3.874777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434420 -1.216438 0.913107 2 6 0 -0.113748 -0.071119 1.523624 3 6 0 1.147757 0.071111 2.299419 4 6 0 1.837257 1.216449 2.310251 5 1 0 1.499386 2.103930 1.791504 6 1 0 2.775006 1.297908 2.846789 7 1 0 -1.336278 -1.297953 0.318227 8 1 0 0.181095 -2.103824 0.980579 9 6 0 -0.990917 1.147637 1.373949 10 1 0 -1.262868 1.557410 2.350364 11 1 0 -0.480602 1.944384 0.825872 12 1 0 -1.905037 0.904583 0.831494 13 6 0 1.677117 -1.147662 3.014699 14 1 0 1.935580 -1.944595 2.312055 15 1 0 2.573889 -0.904669 3.585391 16 1 0 0.928569 -1.557151 3.698265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336906 0.000000 3 C 2.466359 1.487777 0.000000 4 C 3.609912 2.466380 1.336910 0.000000 5 H 3.941577 2.721176 2.124611 1.082071 0.000000 6 H 4.512369 3.459754 2.110115 1.083458 1.841332 7 H 1.083455 2.110139 3.459752 4.512394 4.667370 8 H 1.082065 2.124552 2.721051 3.941461 4.483379 9 C 2.472027 1.509038 2.566969 2.979928 2.700085 10 H 3.232069 2.157796 2.832453 3.119077 2.870724 11 H 3.162363 2.164184 2.886528 2.847058 2.208676 12 H 2.582268 2.154010 3.488414 4.035932 3.734990 13 C 2.979935 2.566992 1.509058 2.472026 3.478598 14 H 2.846782 2.886395 2.164231 3.162573 4.105093 15 H 4.035867 3.488420 2.154001 2.582198 3.663912 16 H 3.119443 2.832627 2.157788 3.231896 4.167143 6 7 8 9 10 6 H 0.000000 7 H 5.480399 0.000000 8 H 4.667215 1.841347 0.000000 9 C 4.046482 2.686026 3.478557 0.000000 10 H 4.076543 3.505435 4.167251 1.093279 0.000000 11 H 3.886003 3.391554 4.104847 1.093442 1.756635 12 H 5.110668 2.331973 3.663972 1.090389 1.773565 13 C 2.685957 4.046492 2.699995 3.883152 4.049971 14 H 3.391813 3.885685 2.208257 4.359625 4.742950 15 H 2.331807 5.110620 3.734766 4.670147 4.723116 16 H 3.505097 4.076931 2.871129 4.050031 4.039768 11 12 13 14 15 11 H 0.000000 12 H 1.763585 0.000000 13 C 4.359755 4.670110 0.000000 14 H 4.813609 5.006018 1.093441 0.000000 15 H 5.006192 5.560406 1.090382 1.763595 0.000000 16 H 4.743116 4.723117 1.093283 1.756633 1.773570 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8896893 3.1443679 2.0824348 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9820136193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000147 -0.000064 0.000090 Rot= 1.000000 0.000007 -0.000011 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) = -234.697646530 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001830232 -0.001188061 0.003197878 2 6 0.001739506 0.002314361 -0.003249092 3 6 0.002116339 -0.002318087 -0.003018314 4 6 -0.002025559 0.001189719 0.003076158 5 1 0.000002473 -0.000000526 -0.000001247 6 1 0.000000631 0.000000752 -0.000000699 7 1 -0.000001209 -0.000001307 0.000000275 8 1 -0.000001612 -0.000001503 -0.000001444 9 6 -0.000008343 -0.000005208 -0.000003822 10 1 0.000002207 0.000003589 -0.000000217 11 1 0.000001525 0.000002975 0.000000475 12 1 0.000004493 0.000000364 0.000001882 13 6 0.000003263 0.000011015 0.000002369 14 1 -0.000001586 -0.000004336 -0.000000587 15 1 -0.000001629 -0.000001322 -0.000002511 16 1 -0.000000266 -0.000002425 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249092 RMS 0.001189104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003270725 RMS 0.000657661 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 25 out of 61 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= -3.94D-08 DEPred=-3.87D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.70D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00230 0.00244 0.01205 0.01949 0.02902 Eigenvalues --- 0.03019 0.03630 0.03680 0.05807 0.06408 Eigenvalues --- 0.07055 0.07145 0.11435 0.13103 0.13940 Eigenvalues --- 0.15300 0.15852 0.15993 0.16010 0.16038 Eigenvalues --- 0.16190 0.16361 0.18671 0.20119 0.24879 Eigenvalues --- 0.29043 0.32405 0.33011 0.33880 0.34137 Eigenvalues --- 0.34405 0.34480 0.34812 0.34910 0.35085 Eigenvalues --- 0.35586 0.35615 0.36193 0.39062 0.57773 Eigenvalues --- 0.598191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.80793431D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98317 0.03111 -0.01428 Iteration 1 RMS(Cart)= 0.00004945 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52639 0.00000 -0.00000 0.00000 0.00000 2.52639 R2 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R3 2.04481 0.00000 0.00000 -0.00000 0.00000 2.04481 R4 2.81149 0.00000 -0.00001 0.00000 -0.00000 2.81149 R5 2.85167 0.00000 -0.00000 0.00000 0.00000 2.85167 R6 2.52639 0.00000 0.00000 0.00000 0.00000 2.52640 R7 2.85171 -0.00000 -0.00001 -0.00001 -0.00002 2.85169 R8 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 R9 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R10 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R11 2.06631 0.00000 0.00000 0.00001 0.00001 2.06631 R12 2.06054 -0.00000 0.00000 -0.00001 -0.00001 2.06052 R13 2.06630 0.00000 0.00000 0.00001 0.00001 2.06631 R14 2.06052 -0.00000 0.00000 -0.00001 -0.00001 2.06052 R15 2.06600 0.00000 0.00000 0.00000 0.00000 2.06601 A1 2.11163 0.00000 0.00001 -0.00000 0.00000 2.11163 A2 2.13844 0.00000 -0.00001 0.00003 0.00002 2.13846 A3 2.03312 -0.00000 0.00000 -0.00002 -0.00002 2.03310 A4 2.12164 -0.00005 -0.00000 -0.00000 -0.00001 2.12163 A5 2.10270 0.00013 0.00001 -0.00003 -0.00002 2.10268 A6 2.05712 -0.00002 -0.00000 0.00003 0.00002 2.05715 A7 2.12167 -0.00005 0.00001 -0.00001 -0.00000 2.12166 A8 2.05713 -0.00002 -0.00002 0.00003 0.00002 2.05715 A9 2.10267 0.00013 0.00001 -0.00002 -0.00001 2.10266 A10 2.13853 0.00000 -0.00001 0.00001 0.00001 2.13854 A11 2.11158 0.00000 0.00001 -0.00000 0.00001 2.11159 A12 2.03308 -0.00000 -0.00000 -0.00001 -0.00002 2.03306 A13 1.93769 0.00000 0.00001 0.00001 0.00002 1.93771 A14 1.94650 0.00000 -0.00001 0.00000 -0.00000 1.94649 A15 1.93545 -0.00000 0.00000 -0.00001 -0.00001 1.93544 A16 1.86570 -0.00000 -0.00000 -0.00003 -0.00003 1.86567 A17 1.89581 0.00000 -0.00001 0.00002 0.00002 1.89583 A18 1.88002 0.00000 0.00000 -0.00000 0.00000 1.88003 A19 1.94654 0.00000 -0.00001 0.00001 0.00000 1.94654 A20 1.93542 0.00000 0.00001 0.00000 0.00001 1.93543 A21 1.93765 0.00000 0.00000 0.00001 0.00001 1.93767 A22 1.88005 -0.00000 0.00001 -0.00001 -0.00000 1.88005 A23 1.86569 -0.00000 -0.00000 -0.00003 -0.00004 1.86565 A24 1.89582 0.00000 -0.00001 0.00002 0.00001 1.89583 D1 -3.09912 -0.00061 -0.00002 0.00003 0.00001 -3.09911 D2 -0.02183 0.00061 0.00000 -0.00003 -0.00003 -0.02187 D3 0.04116 -0.00061 -0.00002 0.00002 -0.00000 0.04116 D4 3.11844 0.00061 -0.00000 -0.00004 -0.00004 3.11840 D5 2.51328 0.00327 0.00000 0.00000 0.00000 2.51328 D6 -0.56569 0.00208 -0.00001 0.00003 0.00002 -0.56567 D7 -0.56562 0.00208 -0.00002 0.00006 0.00004 -0.56558 D8 2.63859 0.00090 -0.00003 0.00009 0.00006 2.63866 D9 2.22156 -0.00058 0.00004 0.00006 0.00010 2.22166 D10 -1.98299 -0.00058 0.00003 0.00004 0.00007 -1.98292 D11 0.11225 -0.00058 0.00003 0.00004 0.00007 0.11232 D12 -0.98202 0.00058 0.00006 0.00001 0.00006 -0.98196 D13 1.09662 0.00058 0.00005 -0.00002 0.00003 1.09665 D14 -3.09133 0.00058 0.00005 -0.00002 0.00003 -3.09130 D15 0.04118 -0.00061 -0.00001 -0.00001 -0.00002 0.04116 D16 -3.09919 -0.00061 -0.00000 -0.00000 -0.00000 -3.09919 D17 3.11853 0.00061 -0.00000 -0.00003 -0.00004 3.11849 D18 -0.02184 0.00061 0.00000 -0.00003 -0.00003 -0.02186 D19 1.09615 0.00058 -0.00004 -0.00004 -0.00008 1.09607 D20 -3.09176 0.00058 -0.00002 -0.00005 -0.00008 -3.09183 D21 -0.98248 0.00058 -0.00003 -0.00002 -0.00005 -0.98253 D22 -1.98353 -0.00058 -0.00005 -0.00001 -0.00006 -1.98359 D23 0.11175 -0.00058 -0.00003 -0.00002 -0.00005 0.11169 D24 2.22103 -0.00058 -0.00004 0.00001 -0.00003 2.22100 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-3.105944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0835 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4878 -DE/DX = 0.0 ! ! R5 R(2,9) 1.509 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5091 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0821 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0835 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9873 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.5235 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4891 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.561 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.476 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.8646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5625 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.865 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.4743 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.5286 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9845 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4869 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.0215 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.526 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.8931 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8965 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6219 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.7173 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5284 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8915 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.0193 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.7187 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8961 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6226 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.5663 -DE/DX = -0.0006 ! ! D2 D(7,1,2,9) -1.251 -DE/DX = 0.0006 ! ! D3 D(8,1,2,3) 2.3584 -DE/DX = -0.0006 ! ! D4 D(8,1,2,9) 178.6736 -DE/DX = 0.0006 ! ! D5 D(1,2,3,4) 144.0001 -DE/DX = 0.0033 ! ! D6 D(1,2,3,13) -32.4117 -DE/DX = 0.0021 ! ! D7 D(9,2,3,4) -32.4078 -DE/DX = 0.0021 ! ! D8 D(9,2,3,13) 151.1803 -DE/DX = 0.0009 ! ! D9 D(1,2,9,10) 127.2859 -DE/DX = -0.0006 ! ! D10 D(1,2,9,11) -113.617 -DE/DX = -0.0006 ! ! D11 D(1,2,9,12) 6.4313 -DE/DX = -0.0006 ! ! D12 D(3,2,9,10) -56.2654 -DE/DX = 0.0006 ! ! D13 D(3,2,9,11) 62.8317 -DE/DX = 0.0006 ! ! D14 D(3,2,9,12) -177.12 -DE/DX = 0.0006 ! ! D15 D(2,3,4,5) 2.3594 -DE/DX = -0.0006 ! ! D16 D(2,3,4,6) -177.5706 -DE/DX = -0.0006 ! ! D17 D(13,3,4,5) 178.6787 -DE/DX = 0.0006 ! ! D18 D(13,3,4,6) -1.2512 -DE/DX = 0.0006 ! ! D19 D(2,3,13,14) 62.8049 -DE/DX = 0.0006 ! ! D20 D(2,3,13,15) -177.1446 -DE/DX = 0.0006 ! ! D21 D(2,3,13,16) -56.2919 -DE/DX = 0.0006 ! ! D22 D(4,3,13,14) -113.6478 -DE/DX = -0.0006 ! ! D23 D(4,3,13,15) 6.4027 -DE/DX = -0.0006 ! ! D24 D(4,3,13,16) 127.2555 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878667 RMS(Int)= 0.01028468 Iteration 2 RMS(Cart)= 0.00032816 RMS(Int)= 0.01028398 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.01028398 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01028398 Iteration 1 RMS(Cart)= 0.01141491 RMS(Int)= 0.00625119 Iteration 2 RMS(Cart)= 0.00693894 RMS(Int)= 0.00695676 Iteration 3 RMS(Cart)= 0.00421917 RMS(Int)= 0.00794766 Iteration 4 RMS(Cart)= 0.00256580 RMS(Int)= 0.00868975 Iteration 5 RMS(Cart)= 0.00156047 RMS(Int)= 0.00917959 Iteration 6 RMS(Cart)= 0.00094909 RMS(Int)= 0.00948941 Iteration 7 RMS(Cart)= 0.00057726 RMS(Int)= 0.00968180 Iteration 8 RMS(Cart)= 0.00035111 RMS(Int)= 0.00980018 Iteration 9 RMS(Cart)= 0.00021356 RMS(Int)= 0.00987267 Iteration 10 RMS(Cart)= 0.00012990 RMS(Int)= 0.00991694 Iteration 11 RMS(Cart)= 0.00007901 RMS(Int)= 0.00994393 Iteration 12 RMS(Cart)= 0.00004806 RMS(Int)= 0.00996037 Iteration 13 RMS(Cart)= 0.00002923 RMS(Int)= 0.00997038 Iteration 14 RMS(Cart)= 0.00001778 RMS(Int)= 0.00997647 Iteration 15 RMS(Cart)= 0.00001081 RMS(Int)= 0.00998017 Iteration 16 RMS(Cart)= 0.00000658 RMS(Int)= 0.00998243 Iteration 17 RMS(Cart)= 0.00000400 RMS(Int)= 0.00998380 Iteration 18 RMS(Cart)= 0.00000243 RMS(Int)= 0.00998463 Iteration 19 RMS(Cart)= 0.00000148 RMS(Int)= 0.00998514 Iteration 20 RMS(Cart)= 0.00000090 RMS(Int)= 0.00998545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455960 -1.230680 0.947665 2 6 0 -0.105390 -0.069282 1.509709 3 6 0 1.156409 0.069278 2.285687 4 6 0 1.816130 1.230694 2.345100 5 1 0 1.461375 2.127269 1.853896 6 1 0 2.745479 1.316782 2.895378 7 1 0 -1.366284 -1.316828 0.366468 8 1 0 0.142595 -2.127164 1.042619 9 6 0 -0.970186 1.156479 1.345785 10 1 0 -1.223555 1.590449 2.316775 11 1 0 -0.458264 1.935071 0.773565 12 1 0 -1.894632 0.912823 0.821378 13 6 0 1.692892 -1.156499 2.983486 14 1 0 1.972071 -1.935329 2.268510 15 1 0 2.578285 -0.912938 3.571464 16 1 0 0.940821 -1.590125 3.648102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337026 0.000000 3 C 2.465751 1.487776 0.000000 4 C 3.629543 2.465777 1.337030 0.000000 5 H 3.971555 2.719936 2.124800 1.082118 0.000000 6 H 4.531265 3.459582 2.110245 1.083470 1.841330 7 H 1.083467 2.110266 3.459576 4.531293 4.697861 8 H 1.082113 2.124747 2.719815 3.971447 4.527422 9 C 2.474158 1.509051 2.566676 2.961030 2.667040 10 H 3.228380 2.157859 2.824740 3.061031 2.776919 11 H 3.170535 2.164222 2.893935 2.852847 2.211124 12 H 2.584634 2.154001 3.487782 4.023994 3.715341 13 C 2.961019 2.566686 1.509062 2.474149 3.480331 14 H 2.852455 2.893744 2.164267 3.170786 4.115509 15 H 4.023919 3.487794 2.153998 2.584571 3.666113 16 H 3.061463 2.824933 2.157839 3.228157 4.160429 6 7 8 9 10 6 H 0.000000 7 H 5.498898 0.000000 8 H 4.697711 1.841343 0.000000 9 C 4.029033 2.689461 3.480302 0.000000 10 H 4.020312 3.503759 4.160588 1.093319 0.000000 11 H 3.892087 3.400746 4.115237 1.093483 1.756682 12 H 5.098558 2.336116 3.666165 1.090400 1.773622 13 C 2.689391 4.029025 2.666941 3.888948 4.061513 14 H 3.401080 3.891648 2.210564 4.366644 4.758726 15 H 2.335957 5.098505 3.715103 4.672022 4.721778 16 H 3.503354 4.020764 2.777429 4.061582 4.070996 11 12 13 14 15 11 H 0.000000 12 H 1.763642 0.000000 13 C 4.366809 4.671952 0.000000 14 H 4.808470 5.015731 1.093484 0.000000 15 H 5.015977 5.559080 1.090396 1.763652 0.000000 16 H 4.758929 4.721749 1.093323 1.756677 1.773625 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8797059 3.1817124 2.0694685 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0684641125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.75D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002238 -0.000013 -0.003621 Rot= 1.000000 0.000001 0.000001 -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) = -234.698407386 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766982 -0.000773333 0.002155387 2 6 0.001670417 0.001322466 -0.000499117 3 6 -0.000300933 -0.001323842 -0.001719673 4 6 -0.001127164 0.000775252 0.002552308 5 1 0.000153767 -0.000166581 -0.000068417 6 1 0.000025401 0.000018075 -0.000018121 7 1 0.000003252 -0.000018863 -0.000030001 8 1 -0.000011405 0.000165812 -0.000171966 9 6 0.000383085 0.000071145 -0.001095797 10 1 0.000029559 -0.000211635 -0.000055309 11 1 -0.000117090 0.000093252 -0.000116826 12 1 0.000061480 -0.000016420 -0.000029542 13 6 0.000802165 -0.000069197 -0.000838129 14 1 0.000157325 -0.000093075 0.000053367 15 1 0.000000273 0.000016389 -0.000067535 16 1 0.000036850 0.000210555 -0.000050628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552308 RMS 0.000781807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426839 RMS 0.000578877 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00244 0.01207 0.01945 0.02902 Eigenvalues --- 0.03018 0.03629 0.03680 0.05807 0.06408 Eigenvalues --- 0.07055 0.07144 0.11435 0.13105 0.13941 Eigenvalues --- 0.15300 0.15854 0.15993 0.16010 0.16038 Eigenvalues --- 0.16191 0.16362 0.18719 0.20132 0.24906 Eigenvalues --- 0.29065 0.32409 0.33013 0.33879 0.34138 Eigenvalues --- 0.34405 0.34481 0.34813 0.34910 0.35084 Eigenvalues --- 0.35586 0.35615 0.36194 0.39078 0.57773 Eigenvalues --- 0.598201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28039087D-04 EMin= 2.29904898D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03786633 RMS(Int)= 0.00054434 Iteration 2 RMS(Cart)= 0.00085388 RMS(Int)= 0.00008093 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008093 Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00001914 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00002092 Iteration 5 RMS(Cart)= 0.00000373 RMS(Int)= 0.00002209 Iteration 6 RMS(Cart)= 0.00000226 RMS(Int)= 0.00002283 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002329 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52661 0.00019 0.00000 0.00138 0.00138 2.52799 R2 2.04746 0.00001 0.00000 -0.00008 -0.00008 2.04738 R3 2.04490 -0.00016 0.00000 -0.00056 -0.00056 2.04434 R4 2.81149 -0.00035 0.00000 -0.00478 -0.00478 2.80671 R5 2.85169 -0.00012 0.00000 0.00060 0.00060 2.85229 R6 2.52662 0.00019 0.00000 0.00142 0.00142 2.52804 R7 2.85171 -0.00012 0.00000 0.00039 0.00039 2.85210 R8 2.04491 -0.00016 0.00000 -0.00059 -0.00059 2.04432 R9 2.04746 0.00001 0.00000 -0.00011 -0.00011 2.04736 R10 2.06607 -0.00014 0.00000 -0.00039 -0.00039 2.06569 R11 2.06638 0.00007 0.00000 0.00023 0.00023 2.06661 R12 2.06056 -0.00003 0.00000 -0.00046 -0.00046 2.06009 R13 2.06639 0.00007 0.00000 0.00023 0.00023 2.06662 R14 2.06055 -0.00003 0.00000 -0.00040 -0.00040 2.06015 R15 2.06608 -0.00014 0.00000 -0.00037 -0.00037 2.06571 A1 2.11164 0.00002 0.00000 -0.00058 -0.00058 2.11107 A2 2.13852 0.00001 0.00000 0.00125 0.00125 2.13976 A3 2.03302 -0.00003 0.00000 -0.00067 -0.00067 2.03236 A4 2.12061 0.00035 0.00000 0.00110 0.00086 2.12146 A5 2.10558 -0.00094 0.00000 -0.00672 -0.00695 2.09862 A6 2.05673 0.00060 0.00000 0.00475 0.00450 2.06123 A7 2.12064 0.00033 0.00000 0.00104 0.00080 2.12144 A8 2.05673 0.00061 0.00000 0.00472 0.00448 2.06122 A9 2.10554 -0.00094 0.00000 -0.00663 -0.00685 2.09869 A10 2.13860 0.00000 0.00000 0.00104 0.00104 2.13964 A11 2.11160 0.00002 0.00000 -0.00048 -0.00048 2.11111 A12 2.03299 -0.00003 0.00000 -0.00056 -0.00056 2.03243 A13 1.93772 -0.00022 0.00000 0.00200 0.00200 1.93972 A14 1.94649 0.00027 0.00000 0.00026 0.00026 1.94675 A15 1.93541 -0.00009 0.00000 -0.00195 -0.00195 1.93346 A16 1.86567 0.00007 0.00000 0.00161 0.00161 1.86727 A17 1.89583 0.00007 0.00000 -0.00066 -0.00065 1.89518 A18 1.88004 -0.00010 0.00000 -0.00126 -0.00126 1.87879 A19 1.94654 0.00027 0.00000 0.00043 0.00043 1.94696 A20 1.93540 -0.00009 0.00000 -0.00178 -0.00178 1.93361 A21 1.93768 -0.00021 0.00000 0.00191 0.00191 1.93959 A22 1.88006 -0.00010 0.00000 -0.00133 -0.00133 1.87873 A23 1.86565 0.00007 0.00000 0.00151 0.00151 1.86717 A24 1.89584 0.00007 0.00000 -0.00074 -0.00074 1.89510 D1 -3.11854 -0.00020 0.00000 0.01990 0.01981 -3.09873 D2 -0.00242 0.00024 0.00000 -0.02162 -0.02154 -0.02395 D3 0.02173 -0.00037 0.00000 0.02197 0.02189 0.04362 D4 3.13785 0.00006 0.00000 -0.01955 -0.01946 3.11839 D5 2.61799 0.00243 0.00000 0.00000 0.00000 2.61799 D6 -0.49891 0.00202 0.00000 0.04025 0.04035 -0.45856 D7 -0.49882 0.00203 0.00000 0.04056 0.04066 -0.45816 D8 2.66747 0.00162 0.00000 0.08081 0.08100 2.74847 D9 2.20292 -0.00030 0.00000 0.03415 0.03410 2.23702 D10 -2.00165 -0.00017 0.00000 0.03768 0.03763 -1.96401 D11 0.09359 -0.00019 0.00000 0.03495 0.03490 0.12849 D12 -0.96323 0.00012 0.00000 -0.00593 -0.00589 -0.96912 D13 1.11539 0.00024 0.00000 -0.00240 -0.00236 1.11303 D14 -3.07257 0.00023 0.00000 -0.00513 -0.00509 -3.07765 D15 0.02173 -0.00037 0.00000 0.02181 0.02173 0.04346 D16 -3.11863 -0.00020 0.00000 0.01980 0.01971 -3.09891 D17 3.13794 0.00007 0.00000 -0.01940 -0.01931 3.11863 D18 -0.00241 0.00024 0.00000 -0.02141 -0.02133 -0.02374 D19 1.11480 0.00024 0.00000 -0.00400 -0.00395 1.11085 D20 -3.07310 0.00023 0.00000 -0.00661 -0.00656 -3.07966 D21 -0.96380 0.00012 0.00000 -0.00746 -0.00742 -0.97122 D22 -2.00232 -0.00018 0.00000 0.03578 0.03574 -1.96658 D23 0.09296 -0.00019 0.00000 0.03317 0.03313 0.12609 D24 2.20226 -0.00030 0.00000 0.03232 0.03227 2.23453 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.085455 0.001800 NO RMS Displacement 0.037792 0.001200 NO Predicted change in Energy=-1.176840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472009 -1.231425 0.974988 2 6 0 -0.120962 -0.069604 1.537602 3 6 0 1.138592 0.069533 2.312275 4 6 0 1.798765 1.231529 2.372211 5 1 0 1.435217 2.133405 1.898122 6 1 0 2.737138 1.312413 2.907653 7 1 0 -1.373115 -1.312173 0.378917 8 1 0 0.115152 -2.133321 1.085223 9 6 0 -0.964314 1.163857 1.324248 10 1 0 -1.220685 1.635629 2.276406 11 1 0 -0.435991 1.913354 0.728344 12 1 0 -1.887255 0.915391 0.799956 13 6 0 1.709436 -1.163884 2.968559 14 1 0 2.001002 -1.914345 2.228442 15 1 0 2.594903 -0.915920 3.554193 16 1 0 0.975914 -1.634440 3.628447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337757 0.000000 3 C 2.464724 1.485246 0.000000 4 C 3.629709 2.464725 1.337780 0.000000 5 H 3.976401 2.721198 2.125812 1.081807 0.000000 6 H 4.528237 3.457709 2.110586 1.083414 1.840701 7 H 1.083427 2.110549 3.457696 4.528186 4.697523 8 H 1.081816 2.125870 2.721334 3.976570 4.539640 9 C 2.470166 1.509367 2.568260 2.955911 2.650869 10 H 3.236386 2.159407 2.831984 3.047877 2.728497 11 H 3.154642 2.164778 2.896174 2.856802 2.217707 12 H 2.577281 2.152702 3.486881 4.019785 3.705179 13 C 2.955941 2.568160 1.509268 2.470145 3.477521 14 H 2.855400 2.895352 2.164845 3.155645 4.100428 15 H 4.019675 3.486949 2.152747 2.577297 3.658665 16 H 3.049549 2.832575 2.159235 3.235582 4.171527 6 7 8 9 10 6 H 0.000000 7 H 5.493373 0.000000 8 H 4.697781 1.840676 0.000000 9 C 4.028646 2.681697 3.477609 0.000000 10 H 4.020859 3.509022 4.172333 1.093114 0.000000 11 H 3.896058 3.377030 4.099598 1.093605 1.757661 12 H 5.097551 2.324576 3.658641 1.090155 1.772840 13 C 2.681777 4.028692 2.651134 3.907823 4.111199 14 H 3.378638 3.894614 2.216152 4.368752 4.794151 15 H 2.324589 5.097506 3.705003 4.686807 4.764646 16 H 3.507905 4.022591 2.730895 4.111482 4.164902 11 12 13 14 15 11 H 0.000000 12 H 1.762733 0.000000 13 C 4.369304 4.686407 0.000000 14 H 4.779175 5.016624 1.093607 0.000000 15 H 5.017622 5.570392 1.090185 1.762722 0.000000 16 H 4.794884 4.764424 1.093129 1.757603 1.772825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9052197 3.1868731 2.0595007 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1064958495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.13D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.008956 0.000517 0.014839 Rot= 1.000000 -0.000058 0.000022 0.000047 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.698516640 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001921981 -0.000968411 0.003169174 2 6 0.001834195 0.001836956 -0.003315270 3 6 0.002132577 -0.001790114 -0.003138133 4 6 -0.001987506 0.000941799 0.003128073 5 1 -0.000041653 0.000009535 -0.000016652 6 1 0.000000147 -0.000006202 0.000003574 7 1 -0.000000903 0.000004812 0.000008701 8 1 0.000036187 0.000007281 0.000029197 9 6 0.000080407 0.000035837 0.000015201 10 1 -0.000044694 -0.000010958 0.000015404 11 1 0.000041270 -0.000041027 0.000028126 12 1 -0.000074702 -0.000009469 0.000017925 13 6 -0.000015767 -0.000084457 -0.000027949 14 1 -0.000042781 0.000053144 -0.000027885 15 1 -0.000001270 0.000017138 0.000063528 16 1 0.000006475 0.000004136 0.000046986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315270 RMS 0.001160753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003241969 RMS 0.000652196 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 26 out of 61 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= -1.09D-04 DEPred=-1.18D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 9.6547D-01 4.3300D-01 Trust test= 9.28D-01 RLast= 1.44D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00246 0.01265 0.01948 0.02902 Eigenvalues --- 0.03017 0.03631 0.03679 0.05812 0.06390 Eigenvalues --- 0.07066 0.07129 0.11436 0.13102 0.13968 Eigenvalues --- 0.15375 0.15850 0.15993 0.16011 0.16037 Eigenvalues --- 0.16192 0.16360 0.18713 0.20228 0.24877 Eigenvalues --- 0.29040 0.32407 0.33005 0.33882 0.34138 Eigenvalues --- 0.34405 0.34480 0.34812 0.34911 0.35095 Eigenvalues --- 0.35588 0.35617 0.36195 0.39086 0.57773 Eigenvalues --- 0.598261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.15598305D-07 EMin= 2.32471605D-03 Quartic linear search produced a step of -0.05033. Iteration 1 RMS(Cart)= 0.00236788 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52799 -0.00002 -0.00007 -0.00003 -0.00010 2.52790 R2 2.04738 -0.00000 0.00000 -0.00002 -0.00002 2.04736 R3 2.04434 0.00002 0.00003 0.00003 0.00006 2.04440 R4 2.80671 -0.00002 0.00024 -0.00019 0.00005 2.80676 R5 2.85229 -0.00003 -0.00003 -0.00001 -0.00004 2.85225 R6 2.52804 -0.00004 -0.00007 -0.00006 -0.00013 2.52791 R7 2.85210 0.00001 -0.00002 0.00014 0.00012 2.85223 R8 2.04432 0.00003 0.00003 0.00007 0.00010 2.04441 R9 2.04736 0.00000 0.00001 -0.00001 -0.00000 2.04736 R10 2.06569 0.00002 0.00002 0.00005 0.00007 2.06576 R11 2.06661 -0.00002 -0.00001 -0.00010 -0.00011 2.06651 R12 2.06009 0.00006 0.00002 0.00013 0.00016 2.06025 R13 2.06662 -0.00003 -0.00001 -0.00010 -0.00011 2.06651 R14 2.06015 0.00004 0.00002 0.00008 0.00010 2.06025 R15 2.06571 0.00002 0.00002 0.00004 0.00006 2.06578 A1 2.11107 0.00002 0.00003 0.00013 0.00016 2.11123 A2 2.13976 -0.00006 -0.00006 -0.00037 -0.00044 2.13933 A3 2.03236 0.00003 0.00003 0.00024 0.00028 2.03263 A4 2.12146 0.00000 -0.00004 0.00035 0.00032 2.12178 A5 2.09862 0.00018 0.00035 -0.00004 0.00032 2.09894 A6 2.06123 -0.00011 -0.00023 -0.00031 -0.00052 2.06071 A7 2.12144 -0.00002 -0.00004 0.00027 0.00024 2.12168 A8 2.06122 -0.00009 -0.00023 -0.00021 -0.00042 2.06079 A9 2.09869 0.00018 0.00034 -0.00007 0.00028 2.09897 A10 2.13964 -0.00004 -0.00005 -0.00028 -0.00033 2.13931 A11 2.11111 0.00001 0.00002 0.00007 0.00010 2.11121 A12 2.03243 0.00003 0.00003 0.00021 0.00024 2.03267 A13 1.93972 0.00001 -0.00010 -0.00014 -0.00024 1.93948 A14 1.94675 -0.00008 -0.00001 -0.00028 -0.00029 1.94646 A15 1.93346 0.00003 0.00010 0.00012 0.00022 1.93368 A16 1.86727 0.00003 -0.00008 0.00022 0.00014 1.86742 A17 1.89518 -0.00004 0.00003 -0.00046 -0.00042 1.89476 A18 1.87879 0.00005 0.00006 0.00054 0.00061 1.87939 A19 1.94696 -0.00009 -0.00002 -0.00040 -0.00042 1.94654 A20 1.93361 0.00001 0.00009 -0.00001 0.00008 1.93370 A21 1.93959 0.00002 -0.00010 0.00001 -0.00009 1.93950 A22 1.87873 0.00006 0.00007 0.00051 0.00058 1.87931 A23 1.86717 0.00004 -0.00008 0.00030 0.00022 1.86739 A24 1.89510 -0.00004 0.00004 -0.00039 -0.00036 1.89474 D1 -3.09873 -0.00061 -0.00100 -0.00007 -0.00107 -3.09979 D2 -0.02395 0.00060 0.00108 -0.00001 0.00107 -0.02289 D3 0.04362 -0.00061 -0.00110 -0.00020 -0.00130 0.04232 D4 3.11839 0.00061 0.00098 -0.00014 0.00084 3.11923 D5 2.61799 0.00324 -0.00000 0.00000 0.00001 2.61800 D6 -0.45856 0.00204 -0.00203 0.00019 -0.00184 -0.46041 D7 -0.45816 0.00204 -0.00205 -0.00007 -0.00212 -0.46028 D8 2.74847 0.00084 -0.00408 0.00012 -0.00397 2.74450 D9 2.23702 -0.00060 -0.00172 -0.00268 -0.00439 2.23263 D10 -1.96401 -0.00061 -0.00189 -0.00267 -0.00457 -1.96858 D11 0.12849 -0.00058 -0.00176 -0.00209 -0.00385 0.12464 D12 -0.96912 0.00058 0.00030 -0.00260 -0.00230 -0.97142 D13 1.11303 0.00057 0.00012 -0.00259 -0.00247 1.11056 D14 -3.07765 0.00060 0.00026 -0.00201 -0.00175 -3.07941 D15 0.04346 -0.00060 -0.00109 -0.00003 -0.00112 0.04234 D16 -3.09891 -0.00061 -0.00099 0.00009 -0.00090 -3.09981 D17 3.11863 0.00062 0.00097 -0.00022 0.00074 3.11938 D18 -0.02374 0.00061 0.00107 -0.00010 0.00097 -0.02277 D19 1.11085 0.00058 0.00020 -0.00083 -0.00064 1.11021 D20 -3.07966 0.00060 0.00033 -0.00045 -0.00013 -3.07979 D21 -0.97122 0.00058 0.00037 -0.00095 -0.00058 -0.97180 D22 -1.96658 -0.00060 -0.00180 -0.00066 -0.00246 -1.96904 D23 0.12609 -0.00057 -0.00167 -0.00028 -0.00195 0.12414 D24 2.23453 -0.00060 -0.00162 -0.00078 -0.00240 2.23213 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008251 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-5.016121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471449 -1.231534 0.973759 2 6 0 -0.120137 -0.069763 1.536187 3 6 0 1.139447 0.069682 2.310810 4 6 0 1.799718 1.231550 2.370615 5 1 0 1.436495 2.133023 1.895398 6 1 0 2.737671 1.312696 2.906753 7 1 0 -1.373108 -1.312583 0.378582 8 1 0 0.116496 -2.133038 1.083333 9 6 0 -0.964462 1.163434 1.325321 10 1 0 -1.222694 1.631826 2.278687 11 1 0 -0.435724 1.915162 0.732710 12 1 0 -1.886712 0.915723 0.799286 13 6 0 1.708642 -1.163436 2.969237 14 1 0 1.998708 -1.915384 2.230124 15 1 0 2.594402 -0.915717 3.554630 16 1 0 0.974494 -1.631641 3.630154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337706 0.000000 3 C 2.464925 1.485274 0.000000 4 C 3.629902 2.464859 1.337711 0.000000 5 H 3.976168 2.721103 2.125601 1.081858 0.000000 6 H 4.528578 3.457848 2.110581 1.083414 1.840879 7 H 1.083418 2.110589 3.457903 4.528535 4.697531 8 H 1.081848 2.125600 2.721232 3.976278 4.538846 9 C 2.470330 1.509345 2.567862 2.956005 2.651355 10 H 3.235126 2.159246 2.832143 3.050188 2.733019 11 H 3.156118 2.164509 2.894367 2.854340 2.214613 12 H 2.577619 2.152903 3.486851 4.019774 3.704995 13 C 2.956241 2.567915 1.509334 2.470345 3.477620 14 H 2.854432 2.894369 2.164562 3.156347 4.100942 15 H 4.019960 3.486901 2.152904 2.577629 3.659046 16 H 3.050782 2.832381 2.159255 3.235012 4.170794 6 7 8 9 10 6 H 0.000000 7 H 5.493837 0.000000 8 H 4.697712 1.840853 0.000000 9 C 4.028523 2.682157 3.477608 0.000000 10 H 4.022537 3.507502 4.170912 1.093152 0.000000 11 H 3.893568 3.379709 4.100709 1.093548 1.757739 12 H 5.097443 2.325107 3.659025 1.090238 1.772668 13 C 2.682170 4.028761 2.651733 3.906695 4.108902 14 H 3.379998 3.893677 2.214775 4.367856 4.791919 15 H 2.325101 5.097639 3.705293 4.685958 4.763216 16 H 3.507310 4.023152 2.733836 4.109045 4.159846 11 12 13 14 15 11 H 0.000000 12 H 1.763144 0.000000 13 C 4.367851 4.685953 0.000000 14 H 4.779309 5.015870 1.093549 0.000000 15 H 5.015853 5.570141 1.090239 1.763093 0.000000 16 H 4.792047 4.763337 1.093161 1.757728 1.772669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9038702 3.1869097 2.0600633 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1085007254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000297 -0.000219 -0.000768 Rot= 1.000000 0.000029 -0.000023 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) = -234.698517122 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001835687 -0.000983490 0.003145198 2 6 0.001736824 0.001903100 -0.003202696 3 6 0.002073296 -0.001895685 -0.003006621 4 6 -0.001980307 0.000980907 0.003058266 5 1 0.000004209 -0.000003736 0.000008160 6 1 -0.000004443 -0.000001119 0.000000150 7 1 0.000004128 0.000004138 0.000004612 8 1 -0.000001761 0.000001904 0.000004213 9 6 0.000023274 -0.000010365 -0.000002674 10 1 -0.000005146 0.000000200 0.000004637 11 1 -0.000011859 -0.000007314 -0.000003628 12 1 -0.000007249 0.000005266 -0.000002293 13 6 0.000001403 -0.000003170 -0.000020930 14 1 0.000001771 0.000008024 0.000002405 15 1 0.000002025 -0.000001328 0.000006015 16 1 -0.000000476 0.000002667 0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202696 RMS 0.001139219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203711 RMS 0.000643713 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 26 out of 61 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= -4.81D-07 DEPred=-5.02D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.10D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00240 0.00249 0.01249 0.01948 0.02904 Eigenvalues --- 0.03021 0.03630 0.03669 0.05837 0.06341 Eigenvalues --- 0.07068 0.07134 0.11434 0.13086 0.14133 Eigenvalues --- 0.15207 0.15862 0.15992 0.16006 0.16026 Eigenvalues --- 0.16205 0.16359 0.18722 0.20347 0.24884 Eigenvalues --- 0.29093 0.32533 0.32994 0.33849 0.34145 Eigenvalues --- 0.34399 0.34462 0.34766 0.34886 0.35054 Eigenvalues --- 0.35569 0.35609 0.36272 0.39232 0.57785 Eigenvalues --- 0.599131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.23028256D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81011 0.18989 Iteration 1 RMS(Cart)= 0.00042437 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52790 0.00000 0.00002 -0.00001 0.00001 2.52791 R2 2.04736 -0.00001 0.00000 -0.00002 -0.00002 2.04735 R3 2.04440 -0.00000 -0.00001 0.00001 -0.00000 2.04439 R4 2.80676 0.00002 -0.00001 0.00006 0.00005 2.80681 R5 2.85225 -0.00001 0.00001 -0.00003 -0.00002 2.85223 R6 2.52791 0.00001 0.00002 -0.00001 0.00001 2.52792 R7 2.85223 -0.00001 -0.00002 0.00001 -0.00001 2.85222 R8 2.04441 -0.00001 -0.00002 0.00000 -0.00002 2.04440 R9 2.04736 -0.00000 0.00000 -0.00001 -0.00001 2.04735 R10 2.06576 0.00000 -0.00001 0.00002 0.00001 2.06576 R11 2.06651 -0.00001 0.00002 -0.00003 -0.00001 2.06649 R12 2.06025 0.00001 -0.00003 0.00005 0.00002 2.06027 R13 2.06651 -0.00001 0.00002 -0.00004 -0.00002 2.06649 R14 2.06025 0.00000 -0.00002 0.00003 0.00001 2.06027 R15 2.06578 0.00000 -0.00001 0.00002 0.00001 2.06578 A1 2.11123 -0.00000 -0.00003 0.00001 -0.00002 2.11120 A2 2.13933 -0.00000 0.00008 -0.00008 0.00000 2.13933 A3 2.03263 0.00000 -0.00005 0.00007 0.00002 2.03265 A4 2.12178 -0.00005 -0.00006 0.00002 -0.00004 2.12175 A5 2.09894 0.00012 -0.00006 0.00003 -0.00003 2.09892 A6 2.06071 -0.00000 0.00010 -0.00005 0.00005 2.06077 A7 2.12168 -0.00002 -0.00005 0.00010 0.00006 2.12174 A8 2.06079 -0.00003 0.00008 -0.00010 -0.00002 2.06077 A9 2.09897 0.00011 -0.00005 0.00001 -0.00004 2.09893 A10 2.13931 0.00001 0.00006 -0.00002 0.00004 2.13935 A11 2.11121 -0.00001 -0.00002 -0.00001 -0.00003 2.11118 A12 2.03267 -0.00000 -0.00005 0.00003 -0.00001 2.03266 A13 1.93948 0.00000 0.00005 -0.00001 0.00004 1.93952 A14 1.94646 0.00000 0.00006 -0.00005 0.00001 1.94647 A15 1.93368 0.00001 -0.00004 0.00006 0.00001 1.93370 A16 1.86742 0.00000 -0.00003 0.00009 0.00006 1.86748 A17 1.89476 -0.00001 0.00008 -0.00012 -0.00004 1.89472 A18 1.87939 -0.00001 -0.00012 0.00003 -0.00009 1.87930 A19 1.94654 -0.00000 0.00008 -0.00009 -0.00001 1.94653 A20 1.93370 0.00000 -0.00002 0.00002 0.00001 1.93370 A21 1.93950 -0.00000 0.00002 -0.00002 -0.00000 1.93950 A22 1.87931 -0.00000 -0.00011 0.00011 -0.00000 1.87931 A23 1.86739 0.00001 -0.00004 0.00010 0.00006 1.86744 A24 1.89474 -0.00000 0.00007 -0.00012 -0.00005 1.89469 D1 -3.09979 -0.00059 0.00020 -0.00014 0.00006 -3.09973 D2 -0.02289 0.00059 -0.00020 0.00005 -0.00016 -0.02304 D3 0.04232 -0.00059 0.00025 -0.00004 0.00021 0.04253 D4 3.11923 0.00060 -0.00016 0.00015 -0.00001 3.11922 D5 2.61800 0.00320 -0.00000 0.00000 -0.00000 2.61800 D6 -0.46041 0.00204 0.00035 -0.00020 0.00015 -0.46025 D7 -0.46028 0.00204 0.00040 -0.00018 0.00022 -0.46006 D8 2.74450 0.00087 0.00075 -0.00038 0.00037 2.74487 D9 2.23263 -0.00057 0.00083 0.00003 0.00087 2.23349 D10 -1.96858 -0.00057 0.00087 0.00011 0.00098 -1.96761 D11 0.12464 -0.00057 0.00073 0.00015 0.00088 0.12552 D12 -0.97142 0.00057 0.00044 0.00021 0.00065 -0.97077 D13 1.11056 0.00058 0.00047 0.00029 0.00076 1.11132 D14 -3.07941 0.00057 0.00033 0.00033 0.00066 -3.07874 D15 0.04234 -0.00059 0.00021 -0.00004 0.00017 0.04251 D16 -3.09981 -0.00059 0.00017 -0.00016 0.00001 -3.09980 D17 3.11938 0.00060 -0.00014 0.00016 0.00002 3.11939 D18 -0.02277 0.00059 -0.00018 0.00004 -0.00014 -0.02292 D19 1.11021 0.00057 0.00012 0.00022 0.00034 1.11056 D20 -3.07979 0.00057 0.00002 0.00032 0.00034 -3.07945 D21 -0.97180 0.00057 0.00011 0.00017 0.00028 -0.97152 D22 -1.96904 -0.00057 0.00047 0.00002 0.00049 -1.96855 D23 0.12414 -0.00057 0.00037 0.00012 0.00049 0.12463 D24 2.23213 -0.00057 0.00046 -0.00003 0.00043 2.23256 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-9.200559D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0818 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3377 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9643 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.5744 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5693 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 120.2607 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 118.07 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5634 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.0747 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.2623 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.5733 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9634 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4634 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.124 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5238 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7918 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9951 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5615 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.6813 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5288 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.7926 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.1249 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.6766 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9935 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.5609 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.6052 -DE/DX = -0.0006 ! ! D2 D(7,1,2,9) -1.3113 -DE/DX = 0.0006 ! ! D3 D(8,1,2,3) 2.4248 -DE/DX = -0.0006 ! ! D4 D(8,1,2,9) 178.7186 -DE/DX = 0.0006 ! ! D5 D(1,2,3,4) 150.0002 -DE/DX = 0.0032 ! ! D6 D(1,2,3,13) -26.3793 -DE/DX = 0.002 ! ! D7 D(9,2,3,4) -26.3721 -DE/DX = 0.002 ! ! D8 D(9,2,3,13) 157.2485 -DE/DX = 0.0009 ! ! D9 D(1,2,9,10) 127.9201 -DE/DX = -0.0006 ! ! D10 D(1,2,9,11) -112.7913 -DE/DX = -0.0006 ! ! D11 D(1,2,9,12) 7.1414 -DE/DX = -0.0006 ! ! D12 D(3,2,9,10) -55.6584 -DE/DX = 0.0006 ! ! D13 D(3,2,9,11) 63.6302 -DE/DX = 0.0006 ! ! D14 D(3,2,9,12) -176.437 -DE/DX = 0.0006 ! ! D15 D(2,3,4,5) 2.4258 -DE/DX = -0.0006 ! ! D16 D(2,3,4,6) -177.606 -DE/DX = -0.0006 ! ! D17 D(13,3,4,5) 178.7271 -DE/DX = 0.0006 ! ! D18 D(13,3,4,6) -1.3047 -DE/DX = 0.0006 ! ! D19 D(2,3,13,14) 63.6105 -DE/DX = 0.0006 ! ! D20 D(2,3,13,15) -176.4589 -DE/DX = 0.0006 ! ! D21 D(2,3,13,16) -55.6799 -DE/DX = 0.0006 ! ! D22 D(4,3,13,14) -112.8179 -DE/DX = -0.0006 ! ! D23 D(4,3,13,15) 7.1127 -DE/DX = -0.0006 ! ! D24 D(4,3,13,16) 127.8917 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878485 RMS(Int)= 0.01027939 Iteration 2 RMS(Cart)= 0.00032776 RMS(Int)= 0.01027869 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01027869 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027869 Iteration 1 RMS(Cart)= 0.01140225 RMS(Int)= 0.00624166 Iteration 2 RMS(Cart)= 0.00692417 RMS(Int)= 0.00694654 Iteration 3 RMS(Cart)= 0.00420590 RMS(Int)= 0.00793523 Iteration 4 RMS(Cart)= 0.00255513 RMS(Int)= 0.00867477 Iteration 5 RMS(Cart)= 0.00155239 RMS(Int)= 0.00916238 Iteration 6 RMS(Cart)= 0.00094322 RMS(Int)= 0.00947046 Iteration 7 RMS(Cart)= 0.00057310 RMS(Int)= 0.00966155 Iteration 8 RMS(Cart)= 0.00034823 RMS(Int)= 0.00977902 Iteration 9 RMS(Cart)= 0.00021159 RMS(Int)= 0.00985087 Iteration 10 RMS(Cart)= 0.00012857 RMS(Int)= 0.00989470 Iteration 11 RMS(Cart)= 0.00007812 RMS(Int)= 0.00992140 Iteration 12 RMS(Cart)= 0.00004747 RMS(Int)= 0.00993764 Iteration 13 RMS(Cart)= 0.00002884 RMS(Int)= 0.00994752 Iteration 14 RMS(Cart)= 0.00001753 RMS(Int)= 0.00995353 Iteration 15 RMS(Cart)= 0.00001065 RMS(Int)= 0.00995718 Iteration 16 RMS(Cart)= 0.00000647 RMS(Int)= 0.00995940 Iteration 17 RMS(Cart)= 0.00000393 RMS(Int)= 0.00996075 Iteration 18 RMS(Cart)= 0.00000239 RMS(Int)= 0.00996157 Iteration 19 RMS(Cart)= 0.00000145 RMS(Int)= 0.00996206 Iteration 20 RMS(Cart)= 0.00000088 RMS(Int)= 0.00996237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493132 -1.243315 1.008880 2 6 0 -0.111612 -0.068196 1.522029 3 6 0 1.148243 0.068171 2.296809 4 6 0 1.778211 1.243343 2.405950 5 1 0 1.397717 2.152045 1.958756 6 1 0 2.707641 1.328558 2.956131 7 1 0 -1.403432 -1.328535 0.427595 8 1 0 0.077724 -2.151976 1.146551 9 6 0 -0.943752 1.170675 1.296494 10 1 0 -1.182172 1.662897 2.243039 11 1 0 -0.414654 1.902637 0.679891 12 1 0 -1.876653 0.923224 0.789401 13 6 0 1.724962 -1.170690 2.937687 14 1 0 2.035848 -1.903016 2.187380 15 1 0 2.598832 -0.923340 3.540884 16 1 0 0.988015 -1.662483 3.578111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337828 0.000000 3 C 2.464318 1.485299 0.000000 4 C 3.646131 2.464321 1.337835 0.000000 5 H 4.000756 2.719977 2.125806 1.081895 0.000000 6 H 4.544366 3.457710 2.110689 1.083421 1.840866 7 H 1.083421 2.110697 3.457715 4.544370 4.722852 8 H 1.081893 2.125787 2.719955 4.000741 4.574566 9 C 2.472474 1.509345 2.567603 2.940282 2.623768 10 H 3.231717 2.159314 2.824337 2.994401 2.641195 11 H 3.164081 2.164535 2.902126 2.867509 2.232127 12 H 2.579960 2.152912 3.486171 4.009207 3.687668 13 C 2.940325 2.567603 1.509339 2.472475 3.479362 14 H 2.867020 2.901869 2.164578 3.164447 4.111326 15 H 4.009198 3.486195 2.152911 2.579924 3.661120 16 H 2.995070 2.824607 2.159299 3.231439 4.164228 6 7 8 9 10 6 H 0.000000 7 H 5.509498 0.000000 8 H 4.722834 1.840863 0.000000 9 C 4.013975 2.685580 3.479353 0.000000 10 H 3.968744 3.506203 4.164478 1.093195 0.000000 11 H 3.906349 3.388482 4.110972 1.093578 1.757837 12 H 5.086725 2.329218 3.661147 1.090266 1.772706 13 C 2.685561 4.014017 2.623830 3.911207 4.118638 14 H 3.389006 3.905832 2.231492 4.372559 4.803592 15 H 2.329124 5.086735 3.687596 4.687439 4.761199 16 H 3.505753 3.969419 2.642104 4.118772 4.189306 11 12 13 14 15 11 H 0.000000 12 H 1.763146 0.000000 13 C 4.372750 4.687349 0.000000 14 H 4.770795 5.024903 1.093578 0.000000 15 H 5.025189 5.568701 1.090265 1.763148 0.000000 16 H 4.803878 4.761209 1.093204 1.757823 1.772696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8943444 3.2187599 2.0496502 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1814605680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002318 0.000035 -0.003721 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) = -234.699241896 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001680347 -0.000544976 0.002070399 2 6 0.001547208 0.001094167 -0.000519301 3 6 -0.000233305 -0.001085189 -0.001616060 4 6 -0.001094754 0.000540193 0.002436455 5 1 0.000154723 -0.000152998 -0.000126767 6 1 0.000011488 0.000023982 0.000008260 7 1 -0.000013151 -0.000023700 -0.000006411 8 1 0.000043273 0.000150951 -0.000193370 9 6 0.000371652 -0.000017234 -0.001058628 10 1 -0.000031954 -0.000210162 -0.000055149 11 1 -0.000031827 0.000107071 -0.000073289 12 1 0.000041847 -0.000021024 -0.000008875 13 6 0.000781819 0.000009693 -0.000806772 14 1 0.000081851 -0.000103205 -0.000007229 15 1 -0.000011220 0.000022551 -0.000042175 16 1 0.000062697 0.000209880 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436455 RMS 0.000726330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002226098 RMS 0.000529455 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 27 out of 61 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 0.00249 0.01251 0.01944 0.02904 Eigenvalues --- 0.03020 0.03630 0.03669 0.05837 0.06341 Eigenvalues --- 0.07068 0.07133 0.11434 0.13089 0.14133 Eigenvalues --- 0.15206 0.15864 0.15992 0.16006 0.16027 Eigenvalues --- 0.16207 0.16360 0.18767 0.20359 0.24910 Eigenvalues --- 0.29115 0.32538 0.32996 0.33849 0.34145 Eigenvalues --- 0.34400 0.34463 0.34768 0.34886 0.35052 Eigenvalues --- 0.35569 0.35609 0.36273 0.39249 0.57785 Eigenvalues --- 0.599141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.80822769D-04 EMin= 2.39864166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03054444 RMS(Int)= 0.00034951 Iteration 2 RMS(Cart)= 0.00056159 RMS(Int)= 0.00005672 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005672 Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00001263 Iteration 4 RMS(Cart)= 0.00000405 RMS(Int)= 0.00001381 Iteration 5 RMS(Cart)= 0.00000246 RMS(Int)= 0.00001458 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001507 Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52813 0.00012 0.00000 0.00108 0.00108 2.52921 R2 2.04737 0.00002 0.00000 0.00006 0.00006 2.04743 R3 2.04448 -0.00013 0.00000 -0.00045 -0.00045 2.04403 R4 2.80681 -0.00034 0.00000 -0.00459 -0.00459 2.80222 R5 2.85225 -0.00013 0.00000 0.00055 0.00055 2.85280 R6 2.52814 0.00011 0.00000 0.00105 0.00105 2.52919 R7 2.85224 -0.00013 0.00000 0.00047 0.00047 2.85271 R8 2.04449 -0.00013 0.00000 -0.00030 -0.00030 2.04418 R9 2.04737 0.00002 0.00000 -0.00001 -0.00001 2.04735 R10 2.06584 -0.00014 0.00000 -0.00028 -0.00028 2.06556 R11 2.06656 0.00010 0.00000 0.00021 0.00021 2.06677 R12 2.06030 -0.00003 0.00000 -0.00046 -0.00046 2.05985 R13 2.06656 0.00010 0.00000 0.00023 0.00023 2.06680 R14 2.06030 -0.00003 0.00000 -0.00040 -0.00040 2.05990 R15 2.06586 -0.00014 0.00000 -0.00029 -0.00029 2.06557 A1 2.11122 0.00003 0.00000 -0.00017 -0.00017 2.11105 A2 2.13939 -0.00002 0.00000 0.00070 0.00070 2.14010 A3 2.03258 -0.00001 0.00000 -0.00053 -0.00053 2.03204 A4 2.12072 0.00028 0.00000 0.00135 0.00118 2.12190 A5 2.10184 -0.00083 0.00000 -0.00530 -0.00546 2.09638 A6 2.06035 0.00057 0.00000 0.00320 0.00303 2.06338 A7 2.12071 0.00028 0.00000 0.00027 0.00009 2.12081 A8 2.06035 0.00057 0.00000 0.00412 0.00394 2.06430 A9 2.10184 -0.00083 0.00000 -0.00514 -0.00531 2.09653 A10 2.13941 -0.00002 0.00000 0.00022 0.00022 2.13963 A11 2.11119 0.00003 0.00000 -0.00005 -0.00005 2.11114 A12 2.03258 -0.00001 0.00000 -0.00016 -0.00016 2.03242 A13 1.93953 -0.00016 0.00000 0.00123 0.00123 1.94076 A14 1.94646 0.00019 0.00000 -0.00026 -0.00026 1.94621 A15 1.93366 -0.00007 0.00000 -0.00158 -0.00158 1.93209 A16 1.86748 0.00007 0.00000 0.00089 0.00089 1.86836 A17 1.89472 0.00003 0.00000 -0.00104 -0.00104 1.89369 A18 1.87932 -0.00004 0.00000 0.00080 0.00080 1.88012 A19 1.94653 0.00019 0.00000 -0.00005 -0.00005 1.94648 A20 1.93367 -0.00007 0.00000 -0.00153 -0.00153 1.93214 A21 1.93951 -0.00017 0.00000 0.00166 0.00166 1.94117 A22 1.87933 -0.00004 0.00000 -0.00016 -0.00016 1.87916 A23 1.86745 0.00007 0.00000 0.00095 0.00095 1.86840 A24 1.89470 0.00003 0.00000 -0.00087 -0.00086 1.89383 D1 -3.11913 -0.00020 0.00000 0.01657 0.01652 -3.10262 D2 -0.00362 0.00019 0.00000 -0.01790 -0.01785 -0.02147 D3 0.02312 -0.00038 0.00000 0.01628 0.01624 0.03936 D4 3.13864 0.00001 0.00000 -0.01819 -0.01814 3.12051 D5 2.72271 0.00223 0.00000 0.00000 -0.00000 2.72271 D6 -0.39360 0.00186 0.00000 0.03440 0.03446 -0.35914 D7 -0.39341 0.00186 0.00000 0.03380 0.03387 -0.35954 D8 2.77347 0.00150 0.00000 0.06820 0.06832 2.84179 D9 2.21475 -0.00031 0.00000 0.01135 0.01132 2.22607 D10 -1.98635 -0.00020 0.00000 0.01312 0.01309 -1.97326 D11 0.10678 -0.00018 0.00000 0.01290 0.01287 0.11965 D12 -0.95204 0.00007 0.00000 -0.02197 -0.02193 -0.97397 D13 1.13006 0.00017 0.00000 -0.02020 -0.02016 1.10989 D14 -3.06000 0.00019 0.00000 -0.02042 -0.02038 -3.08039 D15 0.02310 -0.00038 0.00000 0.01647 0.01641 0.03951 D16 -3.11921 -0.00020 0.00000 0.01710 0.01704 -3.10217 D17 3.13882 0.00001 0.00000 -0.01860 -0.01854 3.12028 D18 -0.00349 0.00019 0.00000 -0.01797 -0.01791 -0.02140 D19 1.12930 0.00017 0.00000 -0.01536 -0.01533 1.11396 D20 -3.06071 0.00020 0.00000 -0.01663 -0.01661 -3.07731 D21 -0.95278 0.00007 0.00000 -0.01764 -0.01762 -0.97040 D22 -1.98730 -0.00020 0.00000 0.01857 0.01855 -1.96875 D23 0.10589 -0.00018 0.00000 0.01730 0.01728 0.12316 D24 2.21381 -0.00030 0.00000 0.01629 0.01626 2.23007 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.066449 0.001800 NO RMS Displacement 0.030509 0.001200 NO Predicted change in Energy=-9.233689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507742 -1.243834 1.032394 2 6 0 -0.124844 -0.068625 1.545795 3 6 0 1.132913 0.067962 2.319289 4 6 0 1.763167 1.243652 2.427994 5 1 0 1.375391 2.155048 1.993094 6 1 0 2.700577 1.325959 2.964904 7 1 0 -1.410305 -1.324993 0.438536 8 1 0 0.053930 -2.156088 1.181715 9 6 0 -0.937570 1.175290 1.279039 10 1 0 -1.191228 1.688852 2.209986 11 1 0 -0.387190 1.888589 0.659008 12 1 0 -1.862223 0.927021 0.757954 13 6 0 1.738531 -1.175115 2.924962 14 1 0 2.047784 -1.887149 2.154537 15 1 0 2.618872 -0.925570 3.517361 16 1 0 1.021721 -1.691000 3.569019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338398 0.000000 3 C 2.463464 1.482869 0.000000 4 C 3.645862 2.462707 1.338388 0.000000 5 H 4.002690 2.719467 2.126294 1.081736 0.000000 6 H 4.542217 3.455682 2.111148 1.083413 1.840631 7 H 1.083455 2.111136 3.456229 4.541674 4.720957 8 H 1.081656 2.126504 2.721154 4.004115 4.581538 9 C 2.469361 1.509638 2.568111 2.935771 2.611434 10 H 3.233345 2.160335 2.835641 2.995693 2.617615 11 H 3.156901 2.164695 2.895156 2.858197 2.226539 12 H 2.573431 2.151858 3.485196 4.004091 3.676379 13 C 2.938073 2.568771 1.509587 2.469416 3.477102 14 H 2.864223 2.897915 2.164854 3.155582 4.100919 15 H 4.006503 3.485599 2.151873 2.573805 3.655112 16 H 2.995610 2.835516 2.160588 3.234789 4.171416 6 7 8 9 10 6 H 0.000000 7 H 5.505401 0.000000 8 H 4.723257 1.840386 0.000000 9 C 4.012599 2.679802 3.477157 0.000000 10 H 3.980921 3.502754 4.170290 1.093046 0.000000 11 H 3.894613 3.379716 4.102100 1.093688 1.758381 12 H 5.084184 2.319013 3.654692 1.090023 1.771728 13 C 2.680019 4.014965 2.615167 3.923644 4.158964 14 H 3.377410 3.901162 2.234763 4.365475 4.825148 15 H 2.319756 5.086548 3.680808 4.698082 4.802217 16 H 3.505076 3.981035 2.617661 4.159140 4.262337 11 12 13 14 15 11 H 0.000000 12 H 1.763555 0.000000 13 C 4.363430 4.698971 0.000000 14 H 4.735178 5.015791 1.093702 0.000000 15 H 5.012592 5.579125 1.090050 1.762970 0.000000 16 H 4.823552 4.803463 1.093052 1.758420 1.771847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9132468 3.2221796 2.0435334 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2247446697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.68D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.008250 -0.000365 0.012751 Rot= 1.000000 0.000044 -0.000048 0.000047 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.699327332 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001740154 -0.000660302 0.002748432 2 6 0.001486569 0.001353601 -0.003009803 3 6 0.002013804 -0.001336239 -0.002778068 4 6 -0.001656368 0.000692746 0.002796765 5 1 0.000040551 -0.000034330 0.000069712 6 1 -0.000040290 0.000002689 0.000020179 7 1 0.000031327 0.000016349 0.000044229 8 1 0.000015665 -0.000009442 0.000053800 9 6 0.000120529 -0.000106336 0.000009955 10 1 -0.000065712 0.000016771 0.000044773 11 1 -0.000064251 -0.000086671 -0.000005785 12 1 -0.000075080 0.000036281 -0.000020588 13 6 -0.000021632 0.000034141 -0.000122091 14 1 -0.000053744 0.000073941 -0.000014006 15 1 0.000012536 -0.000002486 0.000086153 16 1 -0.000003751 0.000009286 0.000076343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009803 RMS 0.001008602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002874253 RMS 0.000582982 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.54D-05 DEPred=-9.23D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 9.6547D-01 3.4244D-01 Trust test= 9.25D-01 RLast= 1.14D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00249 0.01338 0.01947 0.02903 Eigenvalues --- 0.03019 0.03630 0.03701 0.05839 0.06317 Eigenvalues --- 0.07077 0.07127 0.11435 0.13095 0.14136 Eigenvalues --- 0.15259 0.15862 0.15992 0.16007 0.16023 Eigenvalues --- 0.16217 0.16358 0.18684 0.20327 0.24887 Eigenvalues --- 0.29190 0.32552 0.32985 0.33863 0.34146 Eigenvalues --- 0.34399 0.34460 0.34767 0.34886 0.35057 Eigenvalues --- 0.35577 0.35611 0.36270 0.39118 0.57789 Eigenvalues --- 0.599081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.73099666D-06 EMin= 2.40207257D-03 Quartic linear search produced a step of -0.05886. Iteration 1 RMS(Cart)= 0.00265761 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52921 -0.00003 -0.00006 -0.00007 -0.00013 2.52908 R2 2.04743 -0.00005 -0.00000 -0.00013 -0.00014 2.04730 R3 2.04403 0.00002 0.00003 0.00007 0.00010 2.04413 R4 2.80222 0.00027 0.00027 0.00043 0.00070 2.80292 R5 2.85280 -0.00007 -0.00003 -0.00010 -0.00014 2.85267 R6 2.52919 0.00004 -0.00006 0.00002 -0.00004 2.52915 R7 2.85271 -0.00011 -0.00003 -0.00016 -0.00019 2.85252 R8 2.04418 -0.00007 0.00002 -0.00014 -0.00012 2.04407 R9 2.04735 -0.00002 0.00000 -0.00006 -0.00006 2.04729 R10 2.06556 0.00006 0.00002 0.00010 0.00012 2.06568 R11 2.06677 -0.00008 -0.00001 -0.00019 -0.00021 2.06657 R12 2.05985 0.00007 0.00003 0.00019 0.00022 2.06006 R13 2.06680 -0.00005 -0.00001 -0.00019 -0.00021 2.06659 R14 2.05990 0.00006 0.00002 0.00015 0.00018 2.06007 R15 2.06557 0.00004 0.00002 0.00012 0.00014 2.06570 A1 2.11105 0.00000 0.00001 0.00003 0.00004 2.11108 A2 2.14010 -0.00004 -0.00004 -0.00010 -0.00015 2.13995 A3 2.03204 0.00003 0.00003 0.00008 0.00011 2.03215 A4 2.12190 -0.00011 -0.00007 -0.00004 -0.00010 2.12180 A5 2.09638 -0.00001 0.00032 -0.00069 -0.00036 2.09602 A6 2.06338 0.00018 -0.00018 0.00070 0.00053 2.06392 A7 2.12081 0.00031 -0.00001 0.00125 0.00126 2.12206 A8 2.06430 -0.00020 -0.00023 -0.00044 -0.00066 2.06364 A9 2.09653 -0.00005 0.00031 -0.00079 -0.00047 2.09606 A10 2.13963 0.00006 -0.00001 0.00038 0.00037 2.13999 A11 2.11114 -0.00003 0.00000 -0.00014 -0.00014 2.11100 A12 2.03242 -0.00002 0.00001 -0.00024 -0.00023 2.03219 A13 1.94076 0.00003 -0.00007 0.00022 0.00015 1.94091 A14 1.94621 -0.00002 0.00002 -0.00008 -0.00006 1.94614 A15 1.93209 0.00006 0.00009 0.00008 0.00017 1.93226 A16 1.86836 0.00003 -0.00005 0.00059 0.00054 1.86890 A17 1.89369 -0.00006 0.00006 -0.00043 -0.00037 1.89332 A18 1.88012 -0.00004 -0.00005 -0.00039 -0.00044 1.87968 A19 1.94648 -0.00010 0.00000 -0.00025 -0.00025 1.94623 A20 1.93214 0.00005 0.00009 0.00012 0.00021 1.93235 A21 1.94117 0.00001 -0.00010 -0.00020 -0.00030 1.94087 A22 1.87916 0.00005 0.00001 0.00057 0.00058 1.87975 A23 1.86840 0.00005 -0.00006 0.00043 0.00037 1.86877 A24 1.89383 -0.00006 0.00005 -0.00066 -0.00061 1.89323 D1 -3.10262 -0.00057 -0.00097 -0.00023 -0.00120 -3.10381 D2 -0.02147 0.00054 0.00105 -0.00062 0.00043 -0.02104 D3 0.03936 -0.00052 -0.00096 0.00059 -0.00037 0.03899 D4 3.12051 0.00058 0.00107 0.00020 0.00126 3.12177 D5 2.72271 0.00287 0.00000 0.00000 0.00001 2.72272 D6 -0.35914 0.00180 -0.00203 -0.00043 -0.00246 -0.36160 D7 -0.35954 0.00180 -0.00199 0.00043 -0.00156 -0.36110 D8 2.84179 0.00073 -0.00402 -0.00000 -0.00403 2.83776 D9 2.22607 -0.00054 -0.00067 0.00171 0.00104 2.22711 D10 -1.97326 -0.00049 -0.00077 0.00255 0.00178 -1.97147 D11 0.11965 -0.00052 -0.00076 0.00206 0.00130 0.12095 D12 -0.97397 0.00052 0.00129 0.00131 0.00260 -0.97137 D13 1.10989 0.00056 0.00119 0.00215 0.00334 1.11323 D14 -3.08039 0.00053 0.00120 0.00165 0.00285 -3.07753 D15 0.03951 -0.00052 -0.00097 0.00016 -0.00081 0.03870 D16 -3.10217 -0.00058 -0.00100 -0.00102 -0.00202 -3.10419 D17 3.12028 0.00057 0.00109 0.00061 0.00170 3.12198 D18 -0.02140 0.00051 0.00105 -0.00057 0.00048 -0.02092 D19 1.11396 0.00052 0.00090 -0.00302 -0.00212 1.11185 D20 -3.07731 0.00055 0.00098 -0.00238 -0.00141 -3.07872 D21 -0.97040 0.00051 0.00104 -0.00326 -0.00223 -0.97263 D22 -1.96875 -0.00055 -0.00109 -0.00352 -0.00461 -1.97336 D23 0.12316 -0.00052 -0.00102 -0.00288 -0.00390 0.11927 D24 2.23007 -0.00055 -0.00096 -0.00376 -0.00472 2.22536 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007293 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-1.197364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506409 -1.243459 1.030521 2 6 0 -0.123995 -0.068314 1.544251 3 6 0 1.134108 0.068456 2.317861 4 6 0 1.765134 1.243583 2.427893 5 1 0 1.378751 2.155703 1.993428 6 1 0 2.701540 1.324897 2.966637 7 1 0 -1.409505 -1.325056 0.437666 8 1 0 0.055977 -2.155419 1.179312 9 6 0 -0.938744 1.174604 1.279430 10 1 0 -1.190947 1.687978 2.210949 11 1 0 -0.390914 1.888133 0.657599 12 1 0 -1.864573 0.925400 0.760641 13 6 0 1.737705 -1.174610 2.925322 14 1 0 2.044002 -1.888822 2.155888 15 1 0 2.619214 -0.925932 3.516521 16 1 0 1.020443 -1.687141 3.571671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338329 0.000000 3 C 2.463668 1.483241 0.000000 4 C 3.646633 2.463880 1.338366 0.000000 5 H 4.004413 2.721444 2.126431 1.081673 0.000000 6 H 4.542679 3.456569 2.111018 1.083380 1.840420 7 H 1.083382 2.111034 3.456440 4.542823 4.723394 8 H 1.081706 2.126400 2.721081 4.004171 4.582390 9 C 2.468986 1.509566 2.568778 2.938483 2.615938 10 H 3.233469 2.160424 2.835517 2.997160 2.620959 11 H 3.155832 2.164504 2.897134 2.863202 2.233326 12 H 2.573206 2.152004 3.485882 4.006962 3.681380 13 C 2.937867 2.568497 1.509487 2.468976 3.476818 14 H 2.861389 2.896302 2.164505 3.156535 4.102090 15 H 4.006312 3.485765 2.152007 2.573200 3.654455 16 H 2.997595 2.835625 2.160342 3.232945 4.169735 6 7 8 9 10 6 H 0.000000 7 H 5.506236 0.000000 8 H 4.722937 1.840429 0.000000 9 C 4.015087 2.679269 3.476858 0.000000 10 H 3.981751 3.502952 4.170227 1.093109 0.000000 11 H 3.900276 3.377940 4.101488 1.093579 1.758696 12 H 5.086786 2.318609 3.654482 1.090139 1.771634 13 C 2.679220 4.014474 2.615100 3.923155 4.157131 14 H 3.379003 3.898312 2.230924 4.364577 4.823010 15 H 2.318487 5.086180 3.680268 4.698499 4.801496 16 H 3.502075 3.982177 2.621614 4.157206 4.258313 11 12 13 14 15 11 H 0.000000 12 H 1.763276 0.000000 13 C 4.365086 4.698115 0.000000 14 H 4.736990 5.014331 1.093593 0.000000 15 H 5.015303 5.579126 1.090144 1.763334 0.000000 16 H 4.823517 4.801100 1.093124 1.758633 1.771595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9137629 3.2201695 2.0433907 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2097644324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.70D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001072 0.000574 -0.000964 Rot= 1.000000 -0.000062 0.000053 -0.000036 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) = -234.699328362 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001660016 -0.000762667 0.002800327 2 6 0.001569655 0.001399389 -0.002888433 3 6 0.001847112 -0.001344045 -0.002675088 4 6 -0.001779551 0.000703833 0.002739610 5 1 -0.000019815 0.000004516 -0.000007835 6 1 -0.000005850 -0.000009441 -0.000003631 7 1 -0.000000716 0.000011992 0.000012513 8 1 -0.000003336 0.000016213 0.000004131 9 6 0.000069773 -0.000063402 0.000012444 10 1 -0.000012117 0.000014646 0.000004424 11 1 0.000005652 0.000014458 0.000008576 12 1 -0.000007291 0.000014070 0.000005766 13 6 -0.000002717 0.000020666 -0.000029481 14 1 0.000003476 0.000004209 0.000007111 15 1 -0.000003372 -0.000011698 0.000001218 16 1 -0.000000888 -0.000012739 0.000008347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888433 RMS 0.000994771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844680 RMS 0.000571639 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 27 out of 61 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= -1.03D-06 DEPred=-1.20D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 9.6547D-01 3.5936D-02 Trust test= 8.60D-01 RLast= 1.20D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.00254 0.01338 0.01951 0.02918 Eigenvalues --- 0.03019 0.03619 0.03654 0.05833 0.06344 Eigenvalues --- 0.07079 0.07143 0.11440 0.13205 0.14186 Eigenvalues --- 0.14892 0.15862 0.15992 0.16008 0.16042 Eigenvalues --- 0.16133 0.16360 0.18991 0.20507 0.24872 Eigenvalues --- 0.30068 0.32669 0.33732 0.33790 0.34145 Eigenvalues --- 0.34392 0.34656 0.34820 0.34879 0.35093 Eigenvalues --- 0.35522 0.35607 0.37458 0.39004 0.58085 Eigenvalues --- 0.598391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.55261746D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78434 0.21566 Iteration 1 RMS(Cart)= 0.00058218 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52908 0.00004 0.00003 0.00003 0.00006 2.52913 R2 2.04730 -0.00001 0.00003 -0.00005 -0.00002 2.04728 R3 2.04413 -0.00001 -0.00002 -0.00001 -0.00004 2.04409 R4 2.80292 -0.00001 -0.00015 0.00022 0.00007 2.80299 R5 2.85267 -0.00005 0.00003 -0.00021 -0.00018 2.85248 R6 2.52915 -0.00001 0.00001 -0.00002 -0.00001 2.52913 R7 2.85252 -0.00001 0.00004 -0.00010 -0.00006 2.85245 R8 2.04407 0.00001 0.00003 -0.00001 0.00002 2.04408 R9 2.04729 -0.00001 0.00001 -0.00003 -0.00002 2.04727 R10 2.06568 0.00001 -0.00003 0.00008 0.00005 2.06573 R11 2.06657 0.00001 0.00004 -0.00005 -0.00001 2.06656 R12 2.06006 0.00000 -0.00005 0.00005 0.00000 2.06007 R13 2.06659 -0.00001 0.00004 -0.00006 -0.00002 2.06657 R14 2.06007 -0.00000 -0.00004 0.00003 -0.00001 2.06007 R15 2.06570 0.00001 -0.00003 0.00006 0.00003 2.06574 A1 2.11108 -0.00001 -0.00001 -0.00005 -0.00006 2.11102 A2 2.13995 -0.00000 0.00003 -0.00008 -0.00005 2.13990 A3 2.03215 0.00001 -0.00002 0.00013 0.00011 2.03226 A4 2.12180 -0.00000 0.00002 0.00000 0.00002 2.12182 A5 2.09602 0.00016 0.00008 0.00015 0.00023 2.09625 A6 2.06392 -0.00010 -0.00012 -0.00013 -0.00025 2.06367 A7 2.12206 -0.00011 -0.00027 0.00006 -0.00021 2.12185 A8 2.06364 0.00001 0.00014 -0.00013 0.00001 2.06365 A9 2.09606 0.00015 0.00010 0.00008 0.00019 2.09625 A10 2.13999 -0.00002 -0.00008 -0.00001 -0.00009 2.13991 A11 2.11100 -0.00000 0.00003 -0.00004 -0.00001 2.11099 A12 2.03219 0.00002 0.00005 0.00005 0.00010 2.03229 A13 1.94091 0.00001 -0.00003 0.00004 0.00001 1.94091 A14 1.94614 -0.00000 0.00001 0.00003 0.00005 1.94619 A15 1.93226 0.00002 -0.00004 0.00022 0.00018 1.93244 A16 1.86890 -0.00001 -0.00012 -0.00002 -0.00013 1.86877 A17 1.89332 -0.00002 0.00008 -0.00022 -0.00014 1.89317 A18 1.87968 -0.00000 0.00010 -0.00006 0.00003 1.87972 A19 1.94623 0.00000 0.00005 -0.00011 -0.00005 1.94618 A20 1.93235 0.00001 -0.00005 0.00014 0.00010 1.93245 A21 1.94087 0.00001 0.00006 0.00001 0.00008 1.94095 A22 1.87975 -0.00001 -0.00013 0.00008 -0.00005 1.87970 A23 1.86877 -0.00001 -0.00008 0.00006 -0.00002 1.86875 A24 1.89323 -0.00001 0.00013 -0.00019 -0.00006 1.89317 D1 -3.10381 -0.00053 0.00026 -0.00044 -0.00018 -3.10400 D2 -0.02104 0.00052 -0.00009 -0.00006 -0.00015 -0.02119 D3 0.03899 -0.00052 0.00008 -0.00001 0.00007 0.03907 D4 3.12177 0.00053 -0.00027 0.00038 0.00011 3.12187 D5 2.72272 0.00284 -0.00000 0.00000 -0.00000 2.72272 D6 -0.36160 0.00181 0.00053 -0.00015 0.00038 -0.36122 D7 -0.36110 0.00181 0.00034 -0.00038 -0.00005 -0.36115 D8 2.83776 0.00077 0.00087 -0.00053 0.00034 2.83810 D9 2.22711 -0.00051 -0.00022 -0.00066 -0.00088 2.22623 D10 -1.97147 -0.00052 -0.00038 -0.00063 -0.00102 -1.97249 D11 0.12095 -0.00051 -0.00028 -0.00055 -0.00083 0.12012 D12 -0.97137 0.00051 -0.00056 -0.00028 -0.00084 -0.97221 D13 1.11323 0.00050 -0.00072 -0.00026 -0.00098 1.11226 D14 -3.07753 0.00051 -0.00062 -0.00017 -0.00079 -3.07832 D15 0.03870 -0.00052 0.00017 0.00011 0.00028 0.03898 D16 -3.10419 -0.00052 0.00044 -0.00024 0.00019 -3.10400 D17 3.12198 0.00053 -0.00037 0.00025 -0.00012 3.12186 D18 -0.02092 0.00053 -0.00010 -0.00010 -0.00020 -0.02112 D19 1.11185 0.00051 0.00046 0.00012 0.00058 1.11242 D20 -3.07872 0.00051 0.00030 0.00024 0.00055 -3.07817 D21 -0.97263 0.00051 0.00048 0.00011 0.00059 -0.97204 D22 -1.97336 -0.00050 0.00099 -0.00002 0.00097 -1.97239 D23 0.11927 -0.00050 0.00084 0.00010 0.00094 0.12020 D24 2.22536 -0.00050 0.00102 -0.00004 0.00098 2.22634 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-6.360127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4832 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5096 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3384 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5095 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9561 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6102 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4337 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5702 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0931 -DE/DX = 0.0002 ! ! A6 A(3,2,9) 118.2537 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 121.5853 -DE/DX = -0.0001 ! ! A8 A(2,3,13) 118.2378 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.0954 -DE/DX = 0.0002 ! ! A10 A(3,4,5) 122.6127 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9514 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4359 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.2057 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5058 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7102 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0803 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4791 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.6979 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5106 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.7156 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.2038 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.7016 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.0728 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.474 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.8355 -DE/DX = -0.0005 ! ! D2 D(7,1,2,9) -1.2056 -DE/DX = 0.0005 ! ! D3 D(8,1,2,3) 2.2342 -DE/DX = -0.0005 ! ! D4 D(8,1,2,9) 178.864 -DE/DX = 0.0005 ! ! D5 D(1,2,3,4) 156.0001 -DE/DX = 0.0028 ! ! D6 D(1,2,3,13) -20.7184 -DE/DX = 0.0018 ! ! D7 D(9,2,3,4) -20.6897 -DE/DX = 0.0018 ! ! D8 D(9,2,3,13) 162.5918 -DE/DX = 0.0008 ! ! D9 D(1,2,9,10) 127.6039 -DE/DX = -0.0005 ! ! D10 D(1,2,9,11) -112.957 -DE/DX = -0.0005 ! ! D11 D(1,2,9,12) 6.9299 -DE/DX = -0.0005 ! ! D12 D(3,2,9,10) -55.6556 -DE/DX = 0.0005 ! ! D13 D(3,2,9,11) 63.7834 -DE/DX = 0.0005 ! ! D14 D(3,2,9,12) -176.3297 -DE/DX = 0.0005 ! ! D15 D(2,3,4,5) 2.2175 -DE/DX = -0.0005 ! ! D16 D(2,3,4,6) -177.8572 -DE/DX = -0.0005 ! ! D17 D(13,3,4,5) 178.876 -DE/DX = 0.0005 ! ! D18 D(13,3,4,6) -1.1987 -DE/DX = 0.0005 ! ! D19 D(2,3,13,14) 63.704 -DE/DX = 0.0005 ! ! D20 D(2,3,13,15) -176.3975 -DE/DX = 0.0005 ! ! D21 D(2,3,13,16) -55.7274 -DE/DX = 0.0005 ! ! D22 D(4,3,13,14) -113.0651 -DE/DX = -0.0005 ! ! D23 D(4,3,13,15) 6.8334 -DE/DX = -0.0005 ! ! D24 D(4,3,13,16) 127.5035 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878045 RMS(Int)= 0.01027615 Iteration 2 RMS(Cart)= 0.00032761 RMS(Int)= 0.01027544 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01027544 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027544 Iteration 1 RMS(Cart)= 0.01139214 RMS(Int)= 0.00623537 Iteration 2 RMS(Cart)= 0.00691328 RMS(Int)= 0.00693973 Iteration 3 RMS(Cart)= 0.00419621 RMS(Int)= 0.00792692 Iteration 4 RMS(Cart)= 0.00254731 RMS(Int)= 0.00866470 Iteration 5 RMS(Cart)= 0.00154645 RMS(Int)= 0.00915073 Iteration 6 RMS(Cart)= 0.00093887 RMS(Int)= 0.00945755 Iteration 7 RMS(Cart)= 0.00057001 RMS(Int)= 0.00964772 Iteration 8 RMS(Cart)= 0.00034607 RMS(Int)= 0.00976451 Iteration 9 RMS(Cart)= 0.00021011 RMS(Int)= 0.00983590 Iteration 10 RMS(Cart)= 0.00012757 RMS(Int)= 0.00987941 Iteration 11 RMS(Cart)= 0.00007745 RMS(Int)= 0.00990589 Iteration 12 RMS(Cart)= 0.00004702 RMS(Int)= 0.00992199 Iteration 13 RMS(Cart)= 0.00002855 RMS(Int)= 0.00993177 Iteration 14 RMS(Cart)= 0.00001733 RMS(Int)= 0.00993772 Iteration 15 RMS(Cart)= 0.00001052 RMS(Int)= 0.00994133 Iteration 16 RMS(Cart)= 0.00000639 RMS(Int)= 0.00994352 Iteration 17 RMS(Cart)= 0.00000388 RMS(Int)= 0.00994485 Iteration 18 RMS(Cart)= 0.00000236 RMS(Int)= 0.00994566 Iteration 19 RMS(Cart)= 0.00000143 RMS(Int)= 0.00994615 Iteration 20 RMS(Cart)= 0.00000087 RMS(Int)= 0.00994645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528424 -1.252892 1.066139 2 6 0 -0.115279 -0.067189 1.529759 3 6 0 1.143019 0.067205 2.303543 4 6 0 1.743184 1.252898 2.463094 5 1 0 1.339067 2.170261 2.056562 6 1 0 2.670977 1.337872 3.015995 7 1 0 -1.440464 -1.337927 0.487630 8 1 0 0.016718 -2.170250 1.243405 9 6 0 -0.917957 1.180239 1.250180 10 1 0 -1.151028 1.715870 2.174199 11 1 0 -0.369772 1.873903 0.606507 12 1 0 -1.853897 0.932393 0.749147 13 6 0 1.754643 -1.180219 2.893742 14 1 0 2.081851 -1.873834 2.114102 15 1 0 2.624000 -0.932394 3.503042 16 1 0 1.035146 -1.715935 3.518542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338478 0.000000 3 C 2.463239 1.483279 0.000000 4 C 3.659326 2.463256 1.338478 0.000000 5 H 4.023237 2.720078 2.126565 1.081728 0.000000 6 H 4.555234 3.456344 2.111122 1.083383 1.840480 7 H 1.083384 2.111142 3.456345 4.555266 4.742860 8 H 1.081734 2.126568 2.720046 4.023217 4.609758 9 C 2.470978 1.509480 2.568275 2.925425 2.593174 10 H 3.229394 2.160412 2.827981 2.945211 2.533946 11 H 3.164377 2.164486 2.903899 2.880477 2.260667 12 H 2.575429 2.152048 3.485140 3.997415 3.665606 13 C 2.925374 2.568248 1.509465 2.470960 3.478404 14 H 2.880509 2.903929 2.164469 3.164323 4.112146 15 H 3.997373 3.485122 2.152046 2.575428 3.656477 16 H 2.945070 2.827914 2.160427 3.229435 4.163204 6 7 8 9 10 6 H 0.000000 7 H 5.518738 0.000000 8 H 4.742793 1.840472 0.000000 9 C 4.002923 2.682472 3.478425 0.000000 10 H 3.931822 3.500567 4.163165 1.093176 0.000000 11 H 3.916518 3.387678 4.112200 1.093615 1.758691 12 H 5.077154 2.322428 3.656485 1.090159 1.771619 13 C 2.682423 4.002869 2.593099 3.926302 4.165093 14 H 3.387555 3.916543 2.260698 4.367215 4.831262 15 H 2.322397 5.077109 3.665538 4.699368 4.798954 16 H 3.500604 3.931661 2.533741 4.165080 4.285312 11 12 13 14 15 11 H 0.000000 12 H 1.763353 0.000000 13 C 4.367179 4.699360 0.000000 14 H 4.725339 5.022761 1.093620 0.000000 15 H 5.022737 5.577896 1.090158 1.763346 0.000000 16 H 4.831219 4.798932 1.093180 1.758686 1.771619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9051144 3.2462599 2.0355283 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2719097184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.86D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002231 -0.000201 -0.003837 Rot= 1.000000 0.000023 -0.000015 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) = -234.699940698 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001393380 -0.000303954 0.001712446 2 6 0.001194179 0.000718751 -0.000292093 3 6 -0.000286444 -0.000712647 -0.001196523 4 6 -0.000900396 0.000299162 0.002013485 5 1 0.000161781 -0.000128005 -0.000173956 6 1 -0.000003671 0.000020558 0.000031320 7 1 -0.000025509 -0.000018545 0.000015967 8 1 0.000082788 0.000132324 -0.000220748 9 6 0.000374350 -0.000070615 -0.000988160 10 1 -0.000080195 -0.000204986 -0.000066563 11 1 0.000035411 0.000125130 -0.000031612 12 1 0.000027211 -0.000017415 0.000004836 13 6 0.000725954 0.000057157 -0.000778214 14 1 0.000010041 -0.000123299 -0.000048164 15 1 -0.000018467 0.000020775 -0.000022490 16 1 0.000096347 0.000205610 0.000040469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013485 RMS 0.000586662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748619 RMS 0.000431540 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00254 0.01341 0.01948 0.02918 Eigenvalues --- 0.03018 0.03619 0.03654 0.05832 0.06344 Eigenvalues --- 0.07078 0.07143 0.11440 0.13206 0.14186 Eigenvalues --- 0.14891 0.15863 0.15992 0.16008 0.16042 Eigenvalues --- 0.16134 0.16361 0.19028 0.20519 0.24894 Eigenvalues --- 0.30075 0.32672 0.33732 0.33795 0.34145 Eigenvalues --- 0.34393 0.34656 0.34822 0.34879 0.35090 Eigenvalues --- 0.35522 0.35607 0.37465 0.39009 0.58085 Eigenvalues --- 0.598401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50616069D-04 EMin= 2.46423282D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02626270 RMS(Int)= 0.00028013 Iteration 2 RMS(Cart)= 0.00041615 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004006 Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00001055 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00001153 Iteration 5 RMS(Cart)= 0.00000205 RMS(Int)= 0.00001218 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001258 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52936 0.00006 0.00000 0.00067 0.00067 2.53003 R2 2.04730 0.00001 0.00000 0.00002 0.00002 2.04732 R3 2.04418 -0.00011 0.00000 -0.00029 -0.00029 2.04389 R4 2.80299 -0.00028 0.00000 -0.00351 -0.00351 2.79948 R5 2.85250 -0.00013 0.00000 0.00076 0.00076 2.85327 R6 2.52936 0.00006 0.00000 0.00089 0.00089 2.53025 R7 2.85248 -0.00012 0.00000 0.00043 0.00043 2.85291 R8 2.04417 -0.00010 0.00000 -0.00039 -0.00039 2.04378 R9 2.04730 0.00001 0.00000 -0.00001 -0.00001 2.04728 R10 2.06580 -0.00014 0.00000 -0.00026 -0.00026 2.06555 R11 2.06663 0.00012 0.00000 -0.00003 -0.00003 2.06660 R12 2.06010 -0.00002 0.00000 -0.00027 -0.00027 2.05983 R13 2.06664 0.00012 0.00000 0.00002 0.00002 2.06666 R14 2.06010 -0.00002 0.00000 -0.00022 -0.00022 2.05988 R15 2.06581 -0.00014 0.00000 -0.00020 -0.00020 2.06561 A1 2.11104 0.00003 0.00000 -0.00007 -0.00007 2.11096 A2 2.13997 -0.00002 0.00000 0.00077 0.00077 2.14074 A3 2.03218 -0.00000 0.00000 -0.00069 -0.00069 2.03149 A4 2.12094 0.00023 0.00000 0.00111 0.00099 2.12193 A5 2.09876 -0.00070 0.00000 -0.00514 -0.00525 2.09351 A6 2.06332 0.00048 0.00000 0.00354 0.00341 2.06673 A7 2.12096 0.00022 0.00000 0.00138 0.00127 2.12224 A8 2.06330 0.00048 0.00000 0.00312 0.00301 2.06631 A9 2.09876 -0.00070 0.00000 -0.00498 -0.00508 2.09368 A10 2.13997 -0.00002 0.00000 0.00074 0.00074 2.14071 A11 2.11100 0.00003 0.00000 -0.00018 -0.00018 2.11082 A12 2.03221 -0.00001 0.00000 -0.00056 -0.00056 2.03165 A13 1.94092 -0.00012 0.00000 0.00094 0.00094 1.94187 A14 1.94619 0.00013 0.00000 -0.00032 -0.00032 1.94586 A15 1.93240 -0.00005 0.00000 -0.00156 -0.00156 1.93084 A16 1.86877 0.00005 0.00000 0.00127 0.00127 1.87004 A17 1.89318 -0.00001 0.00000 -0.00121 -0.00121 1.89197 A18 1.87973 -0.00000 0.00000 0.00095 0.00095 1.88068 A19 1.94617 0.00013 0.00000 0.00004 0.00004 1.94621 A20 1.93242 -0.00006 0.00000 -0.00136 -0.00136 1.93106 A21 1.94096 -0.00012 0.00000 0.00090 0.00089 1.94185 A22 1.87972 0.00000 0.00000 0.00091 0.00091 1.88063 A23 1.86875 0.00005 0.00000 0.00097 0.00097 1.86972 A24 1.89318 -0.00001 0.00000 -0.00142 -0.00142 1.89176 D1 -3.12339 -0.00015 0.00000 0.01427 0.01422 -3.10916 D2 -0.00178 0.00010 0.00000 -0.01512 -0.01508 -0.01686 D3 0.01968 -0.00034 0.00000 0.01275 0.01270 0.03238 D4 3.14128 -0.00009 0.00000 -0.01664 -0.01660 3.12469 D5 2.82743 0.00175 0.00000 0.00000 0.00000 2.82743 D6 -0.29464 0.00152 0.00000 0.02771 0.02776 -0.26688 D7 -0.29457 0.00152 0.00000 0.02891 0.02896 -0.26561 D8 2.86655 0.00129 0.00000 0.05661 0.05672 2.92327 D9 2.20746 -0.00026 0.00000 0.00109 0.00106 2.20852 D10 -1.99124 -0.00018 0.00000 0.00311 0.00308 -1.98816 D11 0.10137 -0.00013 0.00000 0.00304 0.00302 0.10438 D12 -0.95346 -0.00002 0.00000 -0.02737 -0.02734 -0.98081 D13 1.13101 0.00006 0.00000 -0.02535 -0.02532 1.10569 D14 -3.05956 0.00011 0.00000 -0.02541 -0.02539 -3.08495 D15 0.01959 -0.00034 0.00000 0.01208 0.01204 0.03163 D16 -3.12339 -0.00015 0.00000 0.01310 0.01306 -3.11033 D17 3.14127 -0.00009 0.00000 -0.01609 -0.01605 3.12522 D18 -0.00172 0.00010 0.00000 -0.01507 -0.01503 -0.01674 D19 1.13118 0.00006 0.00000 -0.02788 -0.02786 1.10332 D20 -3.05941 0.00011 0.00000 -0.02762 -0.02760 -3.08701 D21 -0.95329 -0.00002 0.00000 -0.02974 -0.02971 -0.98300 D22 -1.99114 -0.00018 0.00000 -0.00062 -0.00064 -1.99179 D23 0.10145 -0.00013 0.00000 -0.00035 -0.00038 0.10107 D24 2.20758 -0.00026 0.00000 -0.00247 -0.00250 2.20508 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.063944 0.001800 NO RMS Displacement 0.026265 0.001200 NO Predicted change in Energy=-7.664195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540392 -1.252418 1.084951 2 6 0 -0.126298 -0.067048 1.549599 3 6 0 1.130533 0.067210 2.322237 4 6 0 1.731855 1.252672 2.483106 5 1 0 1.323572 2.172598 2.087212 6 1 0 2.665906 1.334375 3.025856 7 1 0 -1.445753 -1.334421 0.495595 8 1 0 -0.002456 -2.172212 1.270465 9 6 0 -0.913433 1.182505 1.235295 10 1 0 -1.166785 1.730960 2.146199 11 1 0 -0.344935 1.863970 0.596254 12 1 0 -1.838389 0.933092 0.715309 13 6 0 1.765573 -1.182493 2.882721 14 1 0 2.076810 -1.865487 2.087313 15 1 0 2.648469 -0.933897 3.471687 16 1 0 1.067509 -1.729407 3.521787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338834 0.000000 3 C 2.462577 1.481424 0.000000 4 C 3.659703 2.462890 1.338951 0.000000 5 H 4.026118 2.721610 2.127243 1.081522 0.000000 6 H 4.554005 3.455390 2.111436 1.083376 1.839981 7 H 1.083395 2.111427 3.455204 4.554168 4.743584 8 H 1.081578 2.127198 2.721194 4.025937 4.615496 9 C 2.467917 1.509884 2.569654 2.925663 2.590413 10 H 3.227873 2.161337 2.841958 2.957090 2.529902 11 H 3.160523 2.164601 2.895577 2.871751 2.258788 12 H 2.568635 2.151180 3.485178 3.996734 3.662853 13 C 2.924781 2.569164 1.509694 2.467966 3.476325 14 H 2.868855 2.894340 2.164705 3.162051 4.107736 15 H 3.995847 3.484993 2.151181 2.568766 3.649991 16 H 2.958215 2.842206 2.161186 3.226920 4.165239 6 7 8 9 10 6 H 0.000000 7 H 5.516379 0.000000 8 H 4.743175 1.839952 0.000000 9 C 4.005102 2.676834 3.476384 0.000000 10 H 3.952290 3.492689 4.166213 1.093040 0.000000 11 H 3.904945 3.384027 4.106412 1.093598 1.759391 12 H 5.078221 2.311720 3.649899 1.090017 1.770619 13 C 2.676884 4.004256 2.589371 3.935009 4.198737 14 H 3.386298 3.901800 2.254921 4.354049 4.843429 15 H 2.311737 5.077420 3.661448 4.708264 4.838858 16 H 3.491072 3.953522 2.531670 4.198977 4.342632 11 12 13 14 15 11 H 0.000000 12 H 1.763835 0.000000 13 C 4.354665 4.707644 0.000000 14 H 4.690091 5.004320 1.093629 0.000000 15 H 5.005660 5.587052 1.090039 1.763844 0.000000 16 H 4.844182 4.838332 1.093075 1.759240 1.770531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9208560 3.2448055 2.0311002 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2829424503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.53D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.006263 0.000337 0.010522 Rot= 1.000000 -0.000038 0.000024 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700012935 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374378 -0.000532697 0.002184932 2 6 0.001169188 0.000888417 -0.002519171 3 6 0.001655327 -0.000732079 -0.002093073 4 6 -0.001403568 0.000370616 0.002189717 5 1 -0.000068432 0.000012518 -0.000011724 6 1 -0.000028905 -0.000015533 0.000006334 7 1 -0.000005354 0.000021421 0.000062867 8 1 0.000018594 0.000024489 0.000044506 9 6 0.000201690 -0.000213586 0.000059513 10 1 -0.000053180 0.000065865 0.000030159 11 1 0.000028783 0.000011098 0.000037363 12 1 -0.000040854 0.000045677 0.000017011 13 6 -0.000045557 0.000107698 -0.000090820 14 1 -0.000035416 0.000032604 -0.000003006 15 1 -0.000006885 -0.000031966 0.000034053 16 1 -0.000011052 -0.000054542 0.000051339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519171 RMS 0.000792653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297741 RMS 0.000465289 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.22D-05 DEPred=-7.66D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 9.6547D-01 3.1577D-01 Trust test= 9.43D-01 RLast= 1.05D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00255 0.01374 0.01948 0.02921 Eigenvalues --- 0.03002 0.03633 0.03675 0.05825 0.06350 Eigenvalues --- 0.07087 0.07139 0.11438 0.13194 0.14193 Eigenvalues --- 0.15000 0.15864 0.15992 0.16008 0.16044 Eigenvalues --- 0.16135 0.16360 0.19079 0.20936 0.24879 Eigenvalues --- 0.30075 0.32638 0.33740 0.33796 0.34145 Eigenvalues --- 0.34393 0.34656 0.34821 0.34879 0.35104 Eigenvalues --- 0.35527 0.35608 0.37478 0.39088 0.58094 Eigenvalues --- 0.598391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20909733D-06 EMin= 2.44757796D-03 Quartic linear search produced a step of -0.04362. Iteration 1 RMS(Cart)= 0.00177071 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53003 0.00006 -0.00003 0.00007 0.00004 2.53007 R2 2.04732 -0.00003 -0.00000 -0.00009 -0.00010 2.04722 R3 2.04389 -0.00000 0.00001 -0.00002 -0.00000 2.04388 R4 2.79948 0.00006 0.00015 0.00042 0.00057 2.80006 R5 2.85327 -0.00018 -0.00003 -0.00061 -0.00064 2.85263 R6 2.53025 -0.00009 -0.00004 -0.00015 -0.00019 2.53006 R7 2.85291 -0.00009 -0.00002 -0.00034 -0.00036 2.85255 R8 2.04378 0.00004 0.00002 0.00006 0.00008 2.04386 R9 2.04728 -0.00002 0.00000 -0.00006 -0.00006 2.04722 R10 2.06555 0.00007 0.00001 0.00023 0.00024 2.06579 R11 2.06660 0.00000 0.00000 -0.00008 -0.00008 2.06652 R12 2.05983 0.00002 0.00001 0.00005 0.00007 2.05990 R13 2.06666 -0.00003 -0.00000 -0.00011 -0.00012 2.06654 R14 2.05988 0.00001 0.00001 0.00002 0.00003 2.05991 R15 2.06561 0.00006 0.00001 0.00018 0.00018 2.06580 A1 2.11096 -0.00000 0.00000 0.00004 0.00004 2.11101 A2 2.14074 -0.00005 -0.00003 -0.00035 -0.00039 2.14035 A3 2.03149 0.00005 0.00003 0.00031 0.00034 2.03183 A4 2.12193 0.00003 -0.00004 0.00011 0.00007 2.12199 A5 2.09351 0.00025 0.00023 0.00059 0.00083 2.09434 A6 2.06673 -0.00024 -0.00015 -0.00069 -0.00083 2.06590 A7 2.12224 -0.00011 -0.00006 -0.00014 -0.00019 2.12204 A8 2.06631 -0.00007 -0.00013 -0.00031 -0.00044 2.06587 A9 2.09368 0.00021 0.00022 0.00042 0.00064 2.09432 A10 2.14071 -0.00006 -0.00003 -0.00033 -0.00036 2.14035 A11 2.11082 0.00001 0.00001 0.00010 0.00011 2.11094 A12 2.03165 0.00005 0.00002 0.00022 0.00025 2.03190 A13 1.94187 0.00006 -0.00004 0.00007 0.00003 1.94190 A14 1.94586 -0.00004 0.00001 -0.00008 -0.00007 1.94580 A15 1.93084 0.00008 0.00007 0.00062 0.00068 1.93153 A16 1.87004 -0.00003 -0.00006 -0.00031 -0.00036 1.86968 A17 1.89197 -0.00007 0.00005 -0.00057 -0.00051 1.89145 A18 1.88068 0.00001 -0.00004 0.00023 0.00019 1.88087 A19 1.94621 -0.00007 -0.00000 -0.00046 -0.00046 1.94576 A20 1.93106 0.00006 0.00006 0.00043 0.00049 1.93155 A21 1.94185 0.00005 -0.00004 0.00020 0.00016 1.94201 A22 1.88063 0.00001 -0.00004 0.00023 0.00019 1.88081 A23 1.86972 -0.00001 -0.00004 -0.00005 -0.00009 1.86963 A24 1.89176 -0.00005 0.00006 -0.00037 -0.00030 1.89145 D1 -3.10916 -0.00048 -0.00062 -0.00136 -0.00198 -3.11114 D2 -0.01686 0.00039 0.00066 -0.00100 -0.00034 -0.01720 D3 0.03238 -0.00041 -0.00055 -0.00001 -0.00056 0.03182 D4 3.12469 0.00045 0.00072 0.00035 0.00107 3.12576 D5 2.82743 0.00230 -0.00000 0.00000 0.00000 2.82743 D6 -0.26688 0.00145 -0.00121 0.00085 -0.00036 -0.26724 D7 -0.26561 0.00143 -0.00126 -0.00039 -0.00165 -0.26726 D8 2.92327 0.00059 -0.00247 0.00047 -0.00201 2.92126 D9 2.20852 -0.00042 -0.00005 -0.00387 -0.00392 2.20461 D10 -1.98816 -0.00045 -0.00013 -0.00427 -0.00440 -1.99256 D11 0.10438 -0.00042 -0.00013 -0.00362 -0.00375 0.10063 D12 -0.98081 0.00042 0.00119 -0.00351 -0.00231 -0.98312 D13 1.10569 0.00039 0.00110 -0.00390 -0.00280 1.10289 D14 -3.08495 0.00042 0.00111 -0.00325 -0.00215 -3.08710 D15 0.03163 -0.00040 -0.00053 0.00072 0.00019 0.03182 D16 -3.11033 -0.00044 -0.00057 -0.00014 -0.00071 -3.11103 D17 3.12522 0.00045 0.00070 -0.00017 0.00053 3.12574 D18 -0.01674 0.00041 0.00066 -0.00103 -0.00037 -0.01712 D19 1.10332 0.00040 0.00122 -0.00091 0.00030 1.10363 D20 -3.08701 0.00041 0.00120 -0.00064 0.00057 -3.08644 D21 -0.98300 0.00042 0.00130 -0.00068 0.00062 -0.98238 D22 -1.99179 -0.00042 0.00003 -0.00006 -0.00003 -1.99181 D23 0.10107 -0.00041 0.00002 0.00022 0.00023 0.10130 D24 2.20508 -0.00040 0.00011 0.00018 0.00029 2.20536 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007188 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-7.692442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540094 -1.252895 1.084489 2 6 0 -0.125919 -0.067304 1.548569 3 6 0 1.131043 0.067344 2.321502 4 6 0 1.732186 1.252885 2.481642 5 1 0 1.323466 2.172366 2.085054 6 1 0 2.665793 1.335256 3.024991 7 1 0 -1.446295 -1.335409 0.496591 8 1 0 -0.001744 -2.172368 1.270380 9 6 0 -0.913009 1.182290 1.235950 10 1 0 -1.168401 1.728448 2.147818 11 1 0 -0.343501 1.865788 0.600058 12 1 0 -1.837150 0.934333 0.713748 13 6 0 1.765088 -1.182231 2.882886 14 1 0 2.076190 -1.865439 2.087692 15 1 0 2.647753 -0.934270 3.472498 16 1 0 1.066382 -1.728795 3.521719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338856 0.000000 3 C 2.462911 1.481725 0.000000 4 C 3.659812 2.462941 1.338852 0.000000 5 H 4.025717 2.721150 2.126982 1.081563 0.000000 6 H 4.554315 3.455525 2.111387 1.083345 1.840130 7 H 1.083344 2.111431 3.455530 4.554386 4.743340 8 H 1.081576 2.126994 2.721098 4.025671 4.614823 9 C 2.468224 1.509545 2.568983 2.924686 2.589025 10 H 3.227049 2.161156 2.841984 2.958209 2.531877 11 H 3.162200 2.164223 2.893450 2.867836 2.253438 12 H 2.569780 2.151398 3.485213 3.995883 3.660970 13 C 2.924566 2.568925 1.509504 2.468172 3.476333 14 H 2.868199 2.893653 2.164167 3.161880 4.107368 15 H 3.995807 3.485167 2.151379 2.569768 3.651017 16 H 2.957589 2.841734 2.161207 3.227301 4.165232 6 7 8 9 10 6 H 0.000000 7 H 5.516750 0.000000 8 H 4.743188 1.840103 0.000000 9 C 4.003984 2.677657 3.476394 0.000000 10 H 3.952856 3.491560 4.165015 1.093169 0.000000 11 H 3.900976 3.387406 4.107656 1.093558 1.759228 12 H 5.077310 2.313363 3.651047 1.090052 1.770424 13 C 2.677537 4.003854 2.588868 3.933899 4.197348 14 H 3.386829 3.901338 2.253888 4.353094 4.842211 15 H 2.313295 5.077220 3.660880 4.707547 4.838168 16 H 3.491885 3.952176 2.531042 4.197277 4.339860 11 12 13 14 15 11 H 0.000000 12 H 1.763951 0.000000 13 C 4.352916 4.707560 0.000000 14 H 4.689351 5.004065 1.093568 0.000000 15 H 5.003882 5.587193 1.090057 1.763930 0.000000 16 H 4.841993 4.838124 1.093173 1.759209 1.770431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9192684 3.2461811 2.0315752 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2936184106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.54D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000071 -0.000435 -0.000530 Rot= 1.000000 0.000052 -0.000031 0.000006 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) = -234.700013715 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350171 -0.000442698 0.002266907 2 6 0.001286148 0.000824417 -0.002318998 3 6 0.001473251 -0.000814177 -0.002202908 4 6 -0.001413021 0.000434848 0.002228372 5 1 -0.000002772 -0.000005552 0.000002543 6 1 -0.000003776 -0.000012145 0.000005154 7 1 -0.000001706 0.000019537 0.000000705 8 1 -0.000002532 0.000012940 0.000008747 9 6 0.000031376 -0.000069780 0.000034645 10 1 -0.000007487 0.000017959 -0.000003157 11 1 -0.000000099 0.000013957 -0.000010671 12 1 -0.000005441 0.000008333 -0.000004903 13 6 -0.000018694 0.000041432 -0.000007918 14 1 0.000006408 -0.000012663 -0.000005729 15 1 0.000001298 -0.000005996 0.000001659 16 1 0.000007218 -0.000010412 0.000005553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318998 RMS 0.000786848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278854 RMS 0.000457632 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 28 out of 61 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= -7.80D-07 DEPred=-7.69D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.27D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00252 0.00258 0.01385 0.01946 0.02938 Eigenvalues --- 0.03020 0.03601 0.03648 0.05872 0.06347 Eigenvalues --- 0.07085 0.07139 0.11365 0.13041 0.14223 Eigenvalues --- 0.14542 0.15880 0.15993 0.16008 0.16032 Eigenvalues --- 0.16147 0.16363 0.19232 0.20536 0.24877 Eigenvalues --- 0.30120 0.32141 0.33609 0.33791 0.34186 Eigenvalues --- 0.34395 0.34648 0.34775 0.34879 0.35030 Eigenvalues --- 0.35528 0.35606 0.37202 0.39660 0.58156 Eigenvalues --- 0.598421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.17379122D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89820 0.10180 Iteration 1 RMS(Cart)= 0.00024631 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53007 -0.00001 -0.00000 -0.00000 -0.00001 2.53006 R2 2.04722 -0.00000 0.00001 -0.00001 -0.00000 2.04722 R3 2.04388 -0.00001 0.00000 -0.00003 -0.00003 2.04386 R4 2.80006 0.00002 -0.00006 0.00012 0.00007 2.80012 R5 2.85263 -0.00004 0.00007 -0.00020 -0.00013 2.85249 R6 2.53006 -0.00000 0.00002 -0.00002 -0.00000 2.53006 R7 2.85255 -0.00001 0.00004 -0.00010 -0.00006 2.85249 R8 2.04386 -0.00000 -0.00001 -0.00000 -0.00001 2.04385 R9 2.04722 -0.00000 0.00001 -0.00001 -0.00001 2.04722 R10 2.06579 0.00001 -0.00002 0.00005 0.00002 2.06581 R11 2.06652 0.00002 0.00001 0.00004 0.00005 2.06657 R12 2.05990 0.00001 -0.00001 0.00002 0.00002 2.05992 R13 2.06654 0.00001 0.00001 0.00003 0.00004 2.06658 R14 2.05991 0.00000 -0.00000 0.00001 0.00000 2.05991 R15 2.06580 0.00000 -0.00002 0.00003 0.00002 2.06581 A1 2.11101 -0.00002 -0.00000 -0.00012 -0.00012 2.11088 A2 2.14035 0.00000 0.00004 -0.00006 -0.00002 2.14032 A3 2.03183 0.00002 -0.00003 0.00018 0.00015 2.03198 A4 2.12199 -0.00001 -0.00001 0.00004 0.00003 2.12203 A5 2.09434 0.00006 -0.00008 0.00009 0.00000 2.09434 A6 2.06590 -0.00002 0.00008 -0.00013 -0.00004 2.06586 A7 2.12204 -0.00002 0.00002 -0.00003 -0.00001 2.12204 A8 2.06587 -0.00001 0.00004 -0.00003 0.00001 2.06588 A9 2.09432 0.00006 -0.00007 0.00005 -0.00001 2.09431 A10 2.14035 0.00000 0.00004 -0.00004 -0.00000 2.14035 A11 2.11094 -0.00001 -0.00001 -0.00008 -0.00009 2.11085 A12 2.03190 0.00001 -0.00003 0.00012 0.00009 2.03199 A13 1.94190 0.00002 -0.00000 0.00018 0.00018 1.94208 A14 1.94580 0.00000 0.00001 -0.00001 0.00000 1.94580 A15 1.93153 0.00001 -0.00007 0.00013 0.00006 1.93159 A16 1.86968 -0.00001 0.00004 -0.00012 -0.00008 1.86959 A17 1.89145 -0.00001 0.00005 -0.00011 -0.00006 1.89140 A18 1.88087 -0.00001 -0.00002 -0.00010 -0.00011 1.88075 A19 1.94576 0.00001 0.00005 -0.00003 0.00002 1.94577 A20 1.93155 0.00000 -0.00005 0.00008 0.00003 1.93157 A21 1.94201 0.00002 -0.00002 0.00014 0.00012 1.94213 A22 1.88081 -0.00001 -0.00002 -0.00003 -0.00004 1.88077 A23 1.86963 -0.00001 0.00001 -0.00006 -0.00005 1.86958 A24 1.89145 -0.00001 0.00003 -0.00011 -0.00008 1.89137 D1 -3.11114 -0.00042 0.00020 -0.00013 0.00007 -3.11107 D2 -0.01720 0.00042 0.00003 -0.00011 -0.00008 -0.01728 D3 0.03182 -0.00041 0.00006 0.00016 0.00022 0.03204 D4 3.12576 0.00043 -0.00011 0.00018 0.00007 3.12583 D5 2.82743 0.00228 -0.00000 0.00000 0.00000 2.82743 D6 -0.26724 0.00145 0.00004 0.00010 0.00013 -0.26711 D7 -0.26726 0.00145 0.00017 -0.00002 0.00015 -0.26711 D8 2.92126 0.00062 0.00020 0.00007 0.00028 2.92153 D9 2.20461 -0.00041 0.00040 0.00010 0.00050 2.20510 D10 -1.99256 -0.00040 0.00045 0.00006 0.00051 -1.99205 D11 0.10063 -0.00041 0.00038 0.00003 0.00041 0.10104 D12 -0.98312 0.00041 0.00024 0.00012 0.00035 -0.98277 D13 1.10289 0.00041 0.00028 0.00009 0.00037 1.10327 D14 -3.08710 0.00040 0.00022 0.00005 0.00027 -3.08683 D15 0.03182 -0.00042 -0.00002 0.00017 0.00015 0.03197 D16 -3.11103 -0.00043 0.00007 -0.00015 -0.00008 -3.11111 D17 3.12574 0.00042 -0.00005 0.00007 0.00002 3.12576 D18 -0.01712 0.00042 0.00004 -0.00025 -0.00021 -0.01733 D19 1.10363 0.00041 -0.00003 -0.00004 -0.00007 1.10356 D20 -3.08644 0.00041 -0.00006 -0.00004 -0.00010 -3.08654 D21 -0.98238 0.00041 -0.00006 -0.00004 -0.00010 -0.98248 D22 -1.99181 -0.00041 0.00000 0.00006 0.00006 -1.99176 D23 0.10130 -0.00041 -0.00002 0.00006 0.00003 0.10133 D24 2.20536 -0.00041 -0.00003 0.00006 0.00003 2.20539 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.250254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4817 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3389 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5095 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9517 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6328 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4154 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5813 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9968 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 118.3673 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5841 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.3655 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.9958 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.6331 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9477 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4191 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.2625 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4859 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6684 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1246 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3723 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.7657 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4836 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6694 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.2692 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.7627 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1218 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3723 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.2552 -DE/DX = -0.0004 ! ! D2 D(7,1,2,9) -0.9855 -DE/DX = 0.0004 ! ! D3 D(8,1,2,3) 1.8229 -DE/DX = -0.0004 ! ! D4 D(8,1,2,9) 179.0926 -DE/DX = 0.0004 ! ! D5 D(1,2,3,4) 162.0 -DE/DX = 0.0023 ! ! D6 D(1,2,3,13) -15.3116 -DE/DX = 0.0014 ! ! D7 D(9,2,3,4) -15.3127 -DE/DX = 0.0014 ! ! D8 D(9,2,3,13) 167.3757 -DE/DX = 0.0006 ! ! D9 D(1,2,9,10) 126.3146 -DE/DX = -0.0004 ! ! D10 D(1,2,9,11) -114.1655 -DE/DX = -0.0004 ! ! D11 D(1,2,9,12) 5.7657 -DE/DX = -0.0004 ! ! D12 D(3,2,9,10) -56.3287 -DE/DX = 0.0004 ! ! D13 D(3,2,9,11) 63.1912 -DE/DX = 0.0004 ! ! D14 D(3,2,9,12) -176.8776 -DE/DX = 0.0004 ! ! D15 D(2,3,4,5) 1.8234 -DE/DX = -0.0004 ! ! D16 D(2,3,4,6) -178.2492 -DE/DX = -0.0004 ! ! D17 D(13,3,4,5) 179.0919 -DE/DX = 0.0004 ! ! D18 D(13,3,4,6) -0.9807 -DE/DX = 0.0004 ! ! D19 D(2,3,13,14) 63.2331 -DE/DX = 0.0004 ! ! D20 D(2,3,13,15) -176.8402 -DE/DX = 0.0004 ! ! D21 D(2,3,13,16) -56.2863 -DE/DX = 0.0004 ! ! D22 D(4,3,13,14) -114.1225 -DE/DX = -0.0004 ! ! D23 D(4,3,13,15) 5.8041 -DE/DX = -0.0004 ! ! D24 D(4,3,13,16) 126.358 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01877413 RMS(Int)= 0.01027422 Iteration 2 RMS(Cart)= 0.00032763 RMS(Int)= 0.01027351 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01027351 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027351 Iteration 1 RMS(Cart)= 0.01138331 RMS(Int)= 0.00623101 Iteration 2 RMS(Cart)= 0.00690456 RMS(Int)= 0.00693496 Iteration 3 RMS(Cart)= 0.00418856 RMS(Int)= 0.00792108 Iteration 4 RMS(Cart)= 0.00254111 RMS(Int)= 0.00865754 Iteration 5 RMS(Cart)= 0.00154170 RMS(Int)= 0.00914239 Iteration 6 RMS(Cart)= 0.00093537 RMS(Int)= 0.00944824 Iteration 7 RMS(Cart)= 0.00056751 RMS(Int)= 0.00963768 Iteration 8 RMS(Cart)= 0.00034432 RMS(Int)= 0.00975394 Iteration 9 RMS(Cart)= 0.00020891 RMS(Int)= 0.00982496 Iteration 10 RMS(Cart)= 0.00012675 RMS(Int)= 0.00986821 Iteration 11 RMS(Cart)= 0.00007690 RMS(Int)= 0.00989452 Iteration 12 RMS(Cart)= 0.00004666 RMS(Int)= 0.00991050 Iteration 13 RMS(Cart)= 0.00002831 RMS(Int)= 0.00992021 Iteration 14 RMS(Cart)= 0.00001718 RMS(Int)= 0.00992610 Iteration 15 RMS(Cart)= 0.00001042 RMS(Int)= 0.00992968 Iteration 16 RMS(Cart)= 0.00000632 RMS(Int)= 0.00993185 Iteration 17 RMS(Cart)= 0.00000384 RMS(Int)= 0.00993316 Iteration 18 RMS(Cart)= 0.00000233 RMS(Int)= 0.00993396 Iteration 19 RMS(Cart)= 0.00000141 RMS(Int)= 0.00993445 Iteration 20 RMS(Cart)= 0.00000086 RMS(Int)= 0.00993474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562164 -1.259572 1.120142 2 6 0 -0.117018 -0.066464 1.533888 3 6 0 1.140093 0.066460 2.306945 4 6 0 1.710210 1.259557 2.517490 5 1 0 1.283916 2.182883 2.149233 6 1 0 2.634918 1.344378 3.075501 7 1 0 -1.477353 -1.344434 0.546659 8 1 0 -0.041196 -2.182890 1.334508 9 6 0 -0.892793 1.186232 1.206065 10 1 0 -1.127960 1.754987 2.109582 11 1 0 -0.324111 1.848743 0.547514 12 1 0 -1.827552 0.939247 0.702579 13 6 0 1.782690 -1.186213 2.851387 14 1 0 2.114058 -1.848601 2.046740 15 1 0 2.653606 -0.939172 3.458631 16 1 0 1.082441 -1.755139 3.468725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338972 0.000000 3 C 2.462628 1.481760 0.000000 4 C 3.669097 2.462634 1.338972 0.000000 5 H 4.039497 2.720446 2.127159 1.081605 0.000000 6 H 4.563476 3.455459 2.111458 1.083354 1.840181 7 H 1.083354 2.111478 3.455467 4.563497 4.757607 8 H 1.081609 2.127148 2.720414 4.039470 4.634617 9 C 2.469545 1.509484 2.568745 2.915619 2.573119 10 H 3.222837 2.161275 2.834456 2.909819 2.449860 11 H 3.169572 2.164218 2.901038 2.892474 2.294102 12 H 2.571064 2.151385 3.484633 3.989018 3.649750 13 C 2.915636 2.568761 1.509483 2.469521 3.477442 14 H 2.892698 2.901160 2.164202 3.169440 4.117342 15 H 3.989030 3.484625 2.151371 2.571022 3.652095 16 H 2.909666 2.834417 2.161314 3.222939 4.158084 6 7 8 9 10 6 H 0.000000 7 H 5.525896 0.000000 8 H 4.757548 1.840180 0.000000 9 C 3.995565 2.679701 3.477456 0.000000 10 H 3.906513 3.488727 4.157964 1.093219 0.000000 11 H 3.924404 3.395047 4.117458 1.093621 1.759266 12 H 5.070357 2.315631 3.652142 1.090080 1.770457 13 C 2.679629 3.995584 2.573101 3.936215 4.203905 14 H 3.394814 3.924623 2.294372 4.354090 4.847729 15 H 2.315543 5.070369 3.649753 4.708327 4.835149 16 H 3.488813 3.906366 2.449574 4.203908 4.365103 11 12 13 14 15 11 H 0.000000 12 H 1.763962 0.000000 13 C 4.354009 4.708376 0.000000 14 H 4.675756 5.011502 1.093626 0.000000 15 H 5.011374 5.586149 1.090077 1.763975 0.000000 16 H 4.847662 4.835218 1.093221 1.759264 1.770442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9132902 3.2647979 2.0258570 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3359809598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.89D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002441 -0.000003 -0.003936 Rot= 1.000000 -0.000004 0.000004 -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) = -234.700463535 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957094 -0.000107671 0.001169038 2 6 0.000675649 0.000346146 0.000124061 3 6 -0.000423032 -0.000346272 -0.000545661 4 6 -0.000609620 0.000105710 0.001379652 5 1 0.000171965 -0.000100071 -0.000211272 6 1 -0.000018382 0.000014086 0.000045156 7 1 -0.000032231 -0.000013311 0.000037931 8 1 0.000110284 0.000105263 -0.000249033 9 6 0.000383763 -0.000061310 -0.000923650 10 1 -0.000112676 -0.000202981 -0.000082437 11 1 0.000082209 0.000139736 0.000010873 12 1 0.000017927 -0.000012367 0.000016109 13 6 0.000656166 0.000055535 -0.000758703 14 1 -0.000048409 -0.000139504 -0.000067049 15 1 -0.000021805 0.000014388 -0.000009922 16 1 0.000125286 0.000202621 0.000064910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379652 RMS 0.000411624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094194 RMS 0.000308803 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00252 0.00258 0.01387 0.01944 0.02938 Eigenvalues --- 0.03020 0.03601 0.03647 0.05871 0.06347 Eigenvalues --- 0.07084 0.07139 0.11365 0.13042 0.14222 Eigenvalues --- 0.14541 0.15881 0.15993 0.16008 0.16033 Eigenvalues --- 0.16148 0.16364 0.19256 0.20539 0.24893 Eigenvalues --- 0.30123 0.32150 0.33610 0.33792 0.34186 Eigenvalues --- 0.34396 0.34649 0.34776 0.34879 0.35026 Eigenvalues --- 0.35528 0.35606 0.37205 0.39654 0.58156 Eigenvalues --- 0.598421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33750726D-04 EMin= 2.52283186D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02507844 RMS(Int)= 0.00031082 Iteration 2 RMS(Cart)= 0.00040020 RMS(Int)= 0.00002708 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002708 Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000614 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000671 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000708 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53029 0.00001 0.00000 0.00057 0.00057 2.53086 R2 2.04724 0.00001 0.00000 -0.00008 -0.00008 2.04716 R3 2.04394 -0.00009 0.00000 -0.00025 -0.00025 2.04369 R4 2.80012 -0.00021 0.00000 -0.00223 -0.00223 2.79789 R5 2.85251 -0.00009 0.00000 0.00033 0.00033 2.85284 R6 2.53029 0.00001 0.00000 0.00057 0.00057 2.53086 R7 2.85251 -0.00009 0.00000 0.00019 0.00019 2.85270 R8 2.04394 -0.00008 0.00000 -0.00029 -0.00029 2.04365 R9 2.04724 0.00001 0.00000 -0.00007 -0.00007 2.04717 R10 2.06589 -0.00015 0.00000 -0.00001 -0.00001 2.06587 R11 2.06664 0.00012 0.00000 -0.00033 -0.00033 2.06631 R12 2.05995 -0.00002 0.00000 -0.00018 -0.00018 2.05977 R13 2.06665 0.00012 0.00000 -0.00032 -0.00032 2.06633 R14 2.05995 -0.00002 0.00000 -0.00016 -0.00016 2.05979 R15 2.06589 -0.00015 0.00000 0.00001 0.00001 2.06590 A1 2.11090 0.00002 0.00000 0.00008 0.00008 2.11098 A2 2.14039 -0.00002 0.00000 0.00056 0.00056 2.14095 A3 2.03190 0.00000 0.00000 -0.00064 -0.00064 2.03126 A4 2.12139 0.00016 0.00000 0.00101 0.00092 2.12232 A5 2.09614 -0.00052 0.00000 -0.00333 -0.00341 2.09273 A6 2.06562 0.00036 0.00000 0.00214 0.00206 2.06768 A7 2.12140 0.00016 0.00000 0.00107 0.00099 2.12239 A8 2.06564 0.00037 0.00000 0.00209 0.00201 2.06765 A9 2.09611 -0.00052 0.00000 -0.00335 -0.00342 2.09268 A10 2.14041 -0.00001 0.00000 0.00054 0.00054 2.14095 A11 2.11086 0.00002 0.00000 -0.00002 -0.00002 2.11085 A12 2.03191 -0.00000 0.00000 -0.00052 -0.00052 2.03139 A13 1.94209 -0.00009 0.00000 0.00028 0.00028 1.94236 A14 1.94580 0.00010 0.00000 -0.00025 -0.00025 1.94555 A15 1.93155 -0.00004 0.00000 -0.00068 -0.00068 1.93088 A16 1.86959 0.00004 0.00000 0.00082 0.00082 1.87041 A17 1.89141 -0.00004 0.00000 -0.00185 -0.00185 1.88956 A18 1.88077 0.00003 0.00000 0.00171 0.00171 1.88248 A19 1.94577 0.00010 0.00000 -0.00025 -0.00025 1.94552 A20 1.93154 -0.00004 0.00000 -0.00066 -0.00066 1.93088 A21 1.94214 -0.00008 0.00000 0.00043 0.00043 1.94257 A22 1.88079 0.00003 0.00000 0.00160 0.00160 1.88238 A23 1.86958 0.00004 0.00000 0.00073 0.00073 1.87031 A24 1.89138 -0.00004 0.00000 -0.00182 -0.00182 1.88956 D1 -3.13046 -0.00006 0.00000 0.01056 0.01053 -3.11992 D2 0.00212 -0.00003 0.00000 -0.01368 -0.01366 -0.01154 D3 0.01265 -0.00026 0.00000 0.00918 0.00916 0.02181 D4 -3.13796 -0.00023 0.00000 -0.01506 -0.01503 3.13020 D5 2.93215 0.00109 0.00000 0.00000 0.00000 2.93215 D6 -0.20057 0.00107 0.00000 0.02365 0.02368 -0.17689 D7 -0.20058 0.00107 0.00000 0.02386 0.02389 -0.17669 D8 2.94988 0.00104 0.00000 0.04751 0.04757 2.99745 D9 2.18632 -0.00017 0.00000 -0.01403 -0.01405 2.17228 D10 -2.01082 -0.00012 0.00000 -0.01298 -0.01299 -2.02382 D11 0.08227 -0.00004 0.00000 -0.01143 -0.01145 0.07082 D12 -0.96400 -0.00014 0.00000 -0.03751 -0.03749 -1.00149 D13 1.12204 -0.00009 0.00000 -0.03645 -0.03644 1.08560 D14 -3.06806 -0.00001 0.00000 -0.03491 -0.03489 -3.10295 D15 0.01259 -0.00025 0.00000 0.00931 0.00929 0.02188 D16 -3.13050 -0.00006 0.00000 0.01079 0.01077 -3.11973 D17 -3.13802 -0.00022 0.00000 -0.01472 -0.01470 3.13046 D18 0.00207 -0.00003 0.00000 -0.01324 -0.01322 -0.01114 D19 1.12233 -0.00009 0.00000 -0.03551 -0.03550 1.08683 D20 -3.06777 -0.00001 0.00000 -0.03410 -0.03409 -3.10185 D21 -0.96371 -0.00014 0.00000 -0.03656 -0.03654 -1.00026 D22 -2.01053 -0.00012 0.00000 -0.01224 -0.01225 -2.02278 D23 0.08256 -0.00004 0.00000 -0.01083 -0.01084 0.07172 D24 2.18662 -0.00017 0.00000 -0.01328 -0.01330 2.17332 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.075844 0.001800 NO RMS Displacement 0.025086 0.001200 NO Predicted change in Energy=-6.794977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572529 -1.259370 1.136001 2 6 0 -0.126382 -0.066473 1.550256 3 6 0 1.129777 0.066509 2.322588 4 6 0 1.700902 1.259354 2.533747 5 1 0 1.271439 2.184149 2.173398 6 1 0 2.630799 1.342242 3.083287 7 1 0 -1.482685 -1.342497 0.554395 8 1 0 -0.057049 -2.184140 1.356612 9 6 0 -0.888185 1.187209 1.193870 10 1 0 -1.152272 1.758756 2.087575 11 1 0 -0.296718 1.846234 0.552404 12 1 0 -1.807215 0.940162 0.662444 13 6 0 1.791410 -1.187113 2.841744 14 1 0 2.097890 -1.845747 2.024483 15 1 0 2.679846 -0.940035 3.422885 16 1 0 1.112758 -1.759241 3.479899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339276 0.000000 3 C 2.462476 1.480580 0.000000 4 C 3.669626 2.462527 1.339273 0.000000 5 H 4.041564 2.721674 2.127610 1.081451 0.000000 6 H 4.563071 3.454954 2.111687 1.083316 1.839719 7 H 1.083310 2.111761 3.454962 4.563189 4.758530 8 H 1.081474 2.127632 2.721596 4.041496 4.638315 9 C 2.467537 1.509660 2.569464 2.916136 2.572419 10 H 3.217247 2.161625 2.850733 2.930712 2.462255 11 H 3.171977 2.164063 2.887189 2.874132 2.280554 12 H 2.566447 2.150982 3.485007 3.988803 3.648095 13 C 2.915989 2.569378 1.509585 2.467438 3.475983 14 H 2.874782 2.887575 2.163984 3.171529 4.116461 15 H 3.988703 3.484934 2.150929 2.566361 3.647650 16 H 2.929832 2.850342 2.161716 3.217612 4.157216 6 7 8 9 10 6 H 0.000000 7 H 5.524841 0.000000 8 H 4.758288 1.839660 0.000000 9 C 3.997147 2.676149 3.476099 0.000000 10 H 3.934025 3.475283 4.156952 1.093213 0.000000 11 H 3.902529 3.402136 4.116808 1.093447 1.759651 12 H 5.071304 2.308144 3.647768 1.089983 1.769194 13 C 2.675920 3.996975 2.572253 3.941209 4.232278 14 H 3.401224 3.903195 2.281299 4.336518 4.853861 15 H 2.307925 5.071181 3.647996 4.714289 4.873567 16 H 3.475765 3.933010 2.461166 4.232171 4.409674 11 12 13 14 15 11 H 0.000000 12 H 1.764845 0.000000 13 C 4.336191 4.714314 0.000000 14 H 4.640246 4.986611 1.093455 0.000000 15 H 4.986270 5.593648 1.089995 1.764798 0.000000 16 H 4.853483 4.873507 1.093225 1.759603 1.769212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9231610 3.2631496 2.0232426 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3409519995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.69D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.005414 -0.000126 0.008705 Rot= 1.000000 0.000019 -0.000009 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700529628 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898740 -0.000183799 0.001556161 2 6 0.000808366 0.000340556 -0.001708566 3 6 0.001116857 -0.000319444 -0.001479993 4 6 -0.000974482 0.000164693 0.001499590 5 1 -0.000047716 0.000001040 -0.000004225 6 1 -0.000008811 -0.000024913 0.000027119 7 1 -0.000018915 0.000038703 0.000006312 8 1 0.000017857 0.000016225 0.000050662 9 6 0.000058697 -0.000162738 0.000123993 10 1 -0.000009314 0.000063734 -0.000002870 11 1 0.000023418 0.000036726 -0.000031644 12 1 -0.000004812 0.000010584 -0.000011365 13 6 -0.000090114 0.000114937 0.000007366 14 1 0.000015034 -0.000040616 -0.000037504 15 1 0.000003804 -0.000010236 -0.000002704 16 1 0.000008871 -0.000045450 0.000007670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708566 RMS 0.000536297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001590198 RMS 0.000321045 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 29 out of 61 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= -6.61D-05 DEPred=-6.79D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 9.6547D-01 3.4599D-01 Trust test= 9.73D-01 RLast= 1.15D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00262 0.01356 0.01943 0.02934 Eigenvalues --- 0.03018 0.03623 0.03661 0.05882 0.06356 Eigenvalues --- 0.07091 0.07136 0.11367 0.13041 0.14224 Eigenvalues --- 0.14579 0.15883 0.15993 0.16008 0.16034 Eigenvalues --- 0.16150 0.16364 0.19250 0.20711 0.24886 Eigenvalues --- 0.30123 0.32122 0.33611 0.33783 0.34186 Eigenvalues --- 0.34396 0.34649 0.34776 0.34879 0.35035 Eigenvalues --- 0.35527 0.35606 0.37203 0.39707 0.58156 Eigenvalues --- 0.598471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.44835885D-07 EMin= 2.55413043D-03 Quartic linear search produced a step of -0.01321. Iteration 1 RMS(Cart)= 0.00138123 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53086 -0.00008 -0.00001 -0.00013 -0.00014 2.53073 R2 2.04716 0.00001 0.00000 0.00002 0.00002 2.04718 R3 2.04369 0.00001 0.00000 0.00000 0.00000 2.04369 R4 2.79789 0.00001 0.00003 0.00018 0.00021 2.79810 R5 2.85284 -0.00010 -0.00000 -0.00039 -0.00039 2.85245 R6 2.53086 -0.00007 -0.00001 -0.00013 -0.00013 2.53073 R7 2.85270 -0.00005 -0.00000 -0.00024 -0.00024 2.85246 R8 2.04365 0.00002 0.00000 0.00005 0.00006 2.04370 R9 2.04717 0.00000 0.00000 0.00001 0.00001 2.04718 R10 2.06587 0.00003 0.00000 0.00007 0.00007 2.06595 R11 2.06631 0.00005 0.00000 0.00019 0.00019 2.06651 R12 2.05977 0.00001 0.00000 0.00003 0.00003 2.05980 R13 2.06633 0.00006 0.00000 0.00018 0.00018 2.06651 R14 2.05979 -0.00000 0.00000 0.00000 0.00001 2.05980 R15 2.06590 0.00002 -0.00000 0.00006 0.00006 2.06595 A1 2.11098 -0.00002 -0.00000 -0.00013 -0.00013 2.11085 A2 2.14095 -0.00003 -0.00001 -0.00031 -0.00032 2.14063 A3 2.03126 0.00006 0.00001 0.00044 0.00045 2.03171 A4 2.12232 -0.00002 -0.00001 -0.00006 -0.00007 2.12224 A5 2.09273 0.00010 0.00005 0.00030 0.00035 2.09308 A6 2.06768 -0.00007 -0.00003 -0.00026 -0.00029 2.06739 A7 2.12239 -0.00004 -0.00001 -0.00019 -0.00020 2.12219 A8 2.06765 -0.00004 -0.00003 -0.00014 -0.00017 2.06748 A9 2.09268 0.00010 0.00005 0.00031 0.00035 2.09304 A10 2.14095 -0.00003 -0.00001 -0.00030 -0.00031 2.14065 A11 2.11085 -0.00001 0.00000 -0.00004 -0.00004 2.11081 A12 2.03139 0.00004 0.00001 0.00034 0.00035 2.03173 A13 1.94236 0.00007 -0.00000 0.00060 0.00060 1.94296 A14 1.94555 -0.00001 0.00000 -0.00022 -0.00022 1.94533 A15 1.93088 0.00001 0.00001 0.00013 0.00014 1.93102 A16 1.87041 -0.00004 -0.00001 -0.00027 -0.00028 1.87013 A17 1.88956 -0.00002 0.00002 -0.00002 -0.00000 1.88956 A18 1.88248 -0.00001 -0.00002 -0.00025 -0.00027 1.88221 A19 1.94552 -0.00001 0.00000 -0.00017 -0.00017 1.94535 A20 1.93088 0.00001 0.00001 0.00010 0.00011 1.93100 A21 1.94257 0.00005 -0.00001 0.00046 0.00046 1.94303 A22 1.88238 -0.00001 -0.00002 -0.00013 -0.00015 1.88223 A23 1.87031 -0.00003 -0.00001 -0.00021 -0.00021 1.87010 A24 1.88956 -0.00002 0.00002 -0.00008 -0.00006 1.88950 D1 -3.11992 -0.00030 -0.00014 -0.00012 -0.00025 -3.12018 D2 -0.01154 0.00028 0.00018 -0.00087 -0.00069 -0.01223 D3 0.02181 -0.00027 -0.00012 0.00092 0.00080 0.02261 D4 3.13020 0.00032 0.00020 0.00016 0.00036 3.13055 D5 2.93215 0.00159 -0.00000 0.00000 0.00000 2.93215 D6 -0.17689 0.00101 -0.00031 0.00088 0.00057 -0.17632 D7 -0.17669 0.00101 -0.00032 0.00074 0.00042 -0.17627 D8 2.99745 0.00043 -0.00063 0.00162 0.00099 2.99844 D9 2.17228 -0.00027 0.00019 0.00264 0.00282 2.17510 D10 -2.02382 -0.00028 0.00017 0.00256 0.00273 -2.02109 D11 0.07082 -0.00030 0.00015 0.00218 0.00233 0.07315 D12 -1.00149 0.00030 0.00050 0.00191 0.00240 -0.99909 D13 1.08560 0.00029 0.00048 0.00183 0.00231 1.08791 D14 -3.10295 0.00027 0.00046 0.00145 0.00191 -3.10104 D15 0.02188 -0.00027 -0.00012 0.00088 0.00076 0.02264 D16 -3.11973 -0.00031 -0.00014 -0.00038 -0.00052 -3.12025 D17 3.13046 0.00031 0.00019 -0.00002 0.00017 3.13064 D18 -0.01114 0.00027 0.00017 -0.00128 -0.00111 -0.01225 D19 1.08683 0.00029 0.00047 0.00053 0.00100 1.08783 D20 -3.10185 0.00027 0.00045 0.00032 0.00077 -3.10109 D21 -1.00026 0.00029 0.00048 0.00059 0.00107 -0.99918 D22 -2.02278 -0.00028 0.00016 0.00140 0.00156 -2.02122 D23 0.07172 -0.00029 0.00014 0.00119 0.00133 0.07305 D24 2.17332 -0.00027 0.00018 0.00146 0.00164 2.17495 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004528 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-2.838282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572514 -1.259460 1.136215 2 6 0 -0.126578 -0.066558 1.550449 3 6 0 1.129599 0.066507 2.322951 4 6 0 1.700406 1.259441 2.534018 5 1 0 1.270138 2.184023 2.173994 6 1 0 2.630002 1.342599 3.084034 7 1 0 -1.482754 -1.342605 0.554722 8 1 0 -0.057081 -2.184051 1.357692 9 6 0 -0.887731 1.187187 1.193775 10 1 0 -1.149876 1.760726 2.086822 11 1 0 -0.296564 1.844674 0.550283 12 1 0 -1.807807 0.940448 0.663982 13 6 0 1.791416 -1.187165 2.841375 14 1 0 2.098938 -1.844739 2.023524 15 1 0 2.679357 -0.940313 3.423372 16 1 0 1.112834 -1.760713 3.478382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339203 0.000000 3 C 2.462463 1.480691 0.000000 4 C 3.669453 2.462428 1.339203 0.000000 5 H 4.041031 2.721165 2.127396 1.081480 0.000000 6 H 4.562985 3.454901 2.111604 1.083320 1.839945 7 H 1.083321 2.111631 3.454941 4.562978 4.757895 8 H 1.081477 2.127384 2.721203 4.041058 4.637665 9 C 2.467541 1.509453 2.569161 2.915464 2.571170 10 H 3.218466 2.161898 2.849937 2.928375 2.458302 11 H 3.170980 2.163801 2.887589 2.874994 2.281699 12 H 2.566817 2.150911 3.484869 3.988277 3.646966 13 C 2.915642 2.569231 1.509456 2.467516 3.475922 14 H 2.875156 2.887671 2.163824 3.171020 4.115881 15 H 3.988435 3.484904 2.150898 2.566752 3.648057 16 H 2.928720 2.850127 2.161951 3.218446 4.157778 6 7 8 9 10 6 H 0.000000 7 H 5.524718 0.000000 8 H 4.757935 1.839928 0.000000 9 C 3.996459 2.676246 3.475931 0.000000 10 H 3.931506 3.476896 4.157776 1.093252 0.000000 11 H 3.903430 3.400855 4.115809 1.093549 1.759585 12 H 5.070753 2.308664 3.648119 1.090000 1.769238 13 C 2.676157 3.996641 2.571389 3.940808 4.232093 14 H 3.400859 3.903592 2.281859 4.336041 4.853677 15 H 2.308523 5.070913 3.647193 4.713967 4.872885 16 H 3.476760 3.931880 2.458707 4.232234 4.410989 11 12 13 14 15 11 H 0.000000 12 H 1.764768 0.000000 13 C 4.335990 4.714042 0.000000 14 H 4.639034 4.986811 1.093551 0.000000 15 H 4.986672 5.593402 1.089998 1.764780 0.000000 16 H 4.853759 4.873117 1.093256 1.759566 1.769203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9229591 3.2640878 2.0234818 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3513931191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.68D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000021 0.000042 0.000092 Rot= 1.000000 -0.000013 0.000014 -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) = -234.700529889 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959042 -0.000205388 0.001598055 2 6 0.000936771 0.000376444 -0.001617215 3 6 0.001013794 -0.000378444 -0.001565188 4 6 -0.000991491 0.000206352 0.001581006 5 1 0.000006602 -0.000006046 -0.000000390 6 1 0.000002262 -0.000007103 -0.000001692 7 1 -0.000000961 0.000010238 -0.000000572 8 1 -0.000000936 0.000005535 0.000000068 9 6 0.000001595 -0.000027974 0.000013897 10 1 -0.000005336 0.000004563 -0.000007619 11 1 0.000002498 0.000011717 -0.000001988 12 1 -0.000004418 0.000003336 -0.000001795 13 6 -0.000013912 0.000020860 0.000004508 14 1 0.000002194 -0.000009328 -0.000002139 15 1 0.000004716 -0.000001800 0.000000837 16 1 0.000005665 -0.000002964 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617215 RMS 0.000545793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584444 RMS 0.000318133 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 29 out of 61 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= -2.62D-07 DEPred=-2.84D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 7.24D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00256 0.00295 0.01400 0.01941 0.02930 Eigenvalues --- 0.03018 0.03603 0.03709 0.05880 0.06332 Eigenvalues --- 0.07091 0.07139 0.11127 0.12732 0.14209 Eigenvalues --- 0.14281 0.15587 0.15991 0.16008 0.16028 Eigenvalues --- 0.16088 0.16350 0.19320 0.20807 0.24891 Eigenvalues --- 0.30126 0.31821 0.33623 0.33731 0.34007 Eigenvalues --- 0.34398 0.34656 0.34788 0.34883 0.35031 Eigenvalues --- 0.35520 0.35606 0.37236 0.40508 0.58187 Eigenvalues --- 0.597301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.62248383D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68938 0.31062 Iteration 1 RMS(Cart)= 0.00043095 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53073 -0.00001 0.00004 -0.00006 -0.00001 2.53071 R2 2.04718 0.00000 -0.00001 0.00001 -0.00000 2.04718 R3 2.04369 -0.00001 -0.00000 -0.00001 -0.00001 2.04368 R4 2.79810 0.00002 -0.00007 0.00012 0.00005 2.79815 R5 2.85245 -0.00000 0.00012 -0.00016 -0.00004 2.85242 R6 2.53073 0.00000 0.00004 -0.00004 -0.00000 2.53072 R7 2.85246 -0.00001 0.00008 -0.00010 -0.00002 2.85244 R8 2.04370 -0.00001 -0.00002 0.00000 -0.00002 2.04369 R9 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 R10 2.06595 -0.00000 -0.00002 0.00003 0.00001 2.06595 R11 2.06651 0.00001 -0.00006 0.00008 0.00002 2.06653 R12 2.05980 0.00000 -0.00001 0.00002 0.00001 2.05981 R13 2.06651 0.00001 -0.00006 0.00008 0.00002 2.06654 R14 2.05980 0.00000 -0.00000 0.00001 0.00001 2.05981 R15 2.06595 -0.00000 -0.00002 0.00002 0.00000 2.06596 A1 2.11085 -0.00001 0.00004 -0.00013 -0.00009 2.11076 A2 2.14063 0.00000 0.00010 -0.00009 0.00001 2.14064 A3 2.03171 0.00001 -0.00014 0.00022 0.00008 2.03178 A4 2.12224 -0.00001 0.00002 -0.00001 0.00001 2.12226 A5 2.09308 0.00002 -0.00011 0.00007 -0.00004 2.09304 A6 2.06739 0.00001 0.00009 -0.00006 0.00003 2.06742 A7 2.12219 0.00001 0.00006 -0.00000 0.00006 2.12225 A8 2.06748 -0.00001 0.00005 -0.00006 -0.00001 2.06747 A9 2.09304 0.00002 -0.00011 0.00006 -0.00005 2.09299 A10 2.14065 0.00001 0.00009 -0.00006 0.00003 2.14068 A11 2.11081 -0.00001 0.00001 -0.00008 -0.00007 2.11074 A12 2.03173 0.00000 -0.00011 0.00015 0.00004 2.03177 A13 1.94296 0.00001 -0.00019 0.00024 0.00005 1.94301 A14 1.94533 0.00001 0.00007 -0.00000 0.00007 1.94539 A15 1.93102 0.00000 -0.00004 0.00007 0.00003 1.93104 A16 1.87013 -0.00001 0.00009 -0.00016 -0.00008 1.87006 A17 1.88956 -0.00001 0.00000 -0.00006 -0.00006 1.88950 A18 1.88221 -0.00000 0.00008 -0.00010 -0.00002 1.88220 A19 1.94535 0.00001 0.00005 -0.00001 0.00005 1.94540 A20 1.93100 0.00000 -0.00003 0.00004 0.00001 1.93100 A21 1.94303 0.00001 -0.00014 0.00018 0.00004 1.94307 A22 1.88223 -0.00000 0.00005 -0.00008 -0.00003 1.88220 A23 1.87010 -0.00001 0.00007 -0.00011 -0.00005 1.87005 A24 1.88950 -0.00000 0.00002 -0.00004 -0.00002 1.88948 D1 -3.12018 -0.00029 0.00008 -0.00011 -0.00003 -3.12021 D2 -0.01223 0.00030 0.00022 -0.00002 0.00019 -0.01204 D3 0.02261 -0.00030 -0.00025 0.00017 -0.00007 0.02254 D4 3.13055 0.00029 -0.00011 0.00026 0.00015 3.13070 D5 2.93215 0.00158 -0.00000 0.00000 0.00000 2.93215 D6 -0.17632 0.00100 -0.00018 0.00004 -0.00013 -0.17646 D7 -0.17627 0.00100 -0.00013 -0.00009 -0.00022 -0.17649 D8 2.99844 0.00042 -0.00031 -0.00004 -0.00035 2.99809 D9 2.17510 -0.00029 -0.00088 -0.00004 -0.00092 2.17418 D10 -2.02109 -0.00029 -0.00085 -0.00009 -0.00094 -2.02202 D11 0.07315 -0.00029 -0.00073 -0.00017 -0.00090 0.07226 D12 -0.99909 0.00028 -0.00075 0.00004 -0.00070 -0.99979 D13 1.08791 0.00028 -0.00072 -0.00001 -0.00072 1.08718 D14 -3.10104 0.00028 -0.00059 -0.00009 -0.00068 -3.10172 D15 0.02264 -0.00030 -0.00024 0.00010 -0.00014 0.02250 D16 -3.12025 -0.00029 0.00016 -0.00018 -0.00001 -3.12026 D17 3.13064 0.00029 -0.00005 0.00005 0.00000 3.13064 D18 -0.01225 0.00030 0.00034 -0.00022 0.00012 -0.01213 D19 1.08783 0.00028 -0.00031 -0.00010 -0.00041 1.08742 D20 -3.10109 0.00028 -0.00024 -0.00017 -0.00041 -3.10150 D21 -0.99918 0.00028 -0.00033 -0.00007 -0.00040 -0.99959 D22 -2.02122 -0.00029 -0.00049 -0.00005 -0.00054 -2.02176 D23 0.07305 -0.00029 -0.00041 -0.00013 -0.00054 0.07251 D24 2.17495 -0.00029 -0.00051 -0.00003 -0.00054 2.17442 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.778276D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3392 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4807 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3392 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5095 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9428 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6489 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4083 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5956 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9244 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.4528 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5928 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.4579 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.9222 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.65 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9403 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4097 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.3236 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4589 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.639 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1508 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2638 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8429 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4604 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6379 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.3275 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8439 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1487 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.2604 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.7729 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -0.7009 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 1.2956 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) 179.3676 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) 167.9999 -DE/DX = 0.0016 ! ! D6 D(1,2,3,13) -10.1027 -DE/DX = 0.001 ! ! D7 D(9,2,3,4) -10.0995 -DE/DX = 0.001 ! ! D8 D(9,2,3,13) 171.7979 -DE/DX = 0.0004 ! ! D9 D(1,2,9,10) 124.624 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -115.7997 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) 4.1914 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -57.2437 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 62.3325 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) -177.6764 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 1.2971 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -178.7772 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) 179.3724 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -0.7019 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 62.3281 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) -177.6793 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -57.249 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -115.8072 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) 4.1854 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 124.6157 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01876784 RMS(Int)= 0.01027299 Iteration 2 RMS(Cart)= 0.00032770 RMS(Int)= 0.01027229 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01027229 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027229 Iteration 1 RMS(Cart)= 0.01137623 RMS(Int)= 0.00622788 Iteration 2 RMS(Cart)= 0.00689772 RMS(Int)= 0.00693150 Iteration 3 RMS(Cart)= 0.00418245 RMS(Int)= 0.00791679 Iteration 4 RMS(Cart)= 0.00253606 RMS(Int)= 0.00865223 Iteration 5 RMS(Cart)= 0.00153776 RMS(Int)= 0.00913610 Iteration 6 RMS(Cart)= 0.00093243 RMS(Int)= 0.00944116 Iteration 7 RMS(Cart)= 0.00056538 RMS(Int)= 0.00962999 Iteration 8 RMS(Cart)= 0.00034282 RMS(Int)= 0.00974580 Iteration 9 RMS(Cart)= 0.00020787 RMS(Int)= 0.00981650 Iteration 10 RMS(Cart)= 0.00012604 RMS(Int)= 0.00985953 Iteration 11 RMS(Cart)= 0.00007643 RMS(Int)= 0.00988569 Iteration 12 RMS(Cart)= 0.00004634 RMS(Int)= 0.00990157 Iteration 13 RMS(Cart)= 0.00002810 RMS(Int)= 0.00991121 Iteration 14 RMS(Cart)= 0.00001704 RMS(Int)= 0.00991706 Iteration 15 RMS(Cart)= 0.00001033 RMS(Int)= 0.00992060 Iteration 16 RMS(Cart)= 0.00000626 RMS(Int)= 0.00992275 Iteration 17 RMS(Cart)= 0.00000380 RMS(Int)= 0.00992406 Iteration 18 RMS(Cart)= 0.00000230 RMS(Int)= 0.00992485 Iteration 19 RMS(Cart)= 0.00000140 RMS(Int)= 0.00992533 Iteration 20 RMS(Cart)= 0.00000085 RMS(Int)= 0.00992562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594655 -1.263470 1.171903 2 6 0 -0.117430 -0.066035 1.535455 3 6 0 1.138851 0.066010 2.308015 4 6 0 1.678638 1.263450 2.569830 5 1 0 1.231096 2.190447 2.238072 6 1 0 2.599246 1.347898 3.134594 7 1 0 -1.514010 -1.347939 0.605103 8 1 0 -0.096668 -2.190451 1.421688 9 6 0 -0.868178 1.189530 1.163491 10 1 0 -1.110924 1.784451 2.048044 11 1 0 -0.278094 1.826432 0.498573 12 1 0 -1.798496 0.943476 0.651513 13 6 0 1.809593 -1.189518 2.810223 14 1 0 2.136984 -1.826330 1.983633 15 1 0 2.686104 -0.943358 3.409625 16 1 0 1.129728 -1.784593 3.425824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339316 0.000000 3 C 2.462380 1.480718 0.000000 4 C 3.675240 2.462381 1.339321 0.000000 5 H 4.049646 2.721012 2.127590 1.081518 0.000000 6 H 4.568633 3.454964 2.111687 1.083332 1.839966 7 H 1.083333 2.111698 3.454972 4.568644 4.766800 8 H 1.081516 2.127561 2.720973 4.049614 4.649915 9 C 2.468217 1.509444 2.569124 2.910245 2.561936 10 H 3.213096 2.161961 2.842906 2.885369 2.384534 11 H 3.178220 2.163879 2.894979 2.904455 2.331528 12 H 2.567226 2.150918 3.484531 3.984067 3.640129 13 C 2.910322 2.569176 1.509456 2.468196 3.476519 14 H 2.904750 2.895149 2.163895 3.178121 4.125515 15 H 3.984125 3.484539 2.150897 2.567147 3.648331 16 H 2.885348 2.842946 2.162015 3.213190 4.149937 6 7 8 9 10 6 H 0.000000 7 H 5.530347 0.000000 8 H 4.766750 1.839972 0.000000 9 C 3.991661 2.677245 3.476515 0.000000 10 H 3.890569 3.472237 4.149805 1.093294 0.000000 11 H 3.931500 3.408148 4.125580 1.093600 1.759611 12 H 5.066496 2.309474 3.648408 1.090026 1.769264 13 C 2.677171 3.991740 2.561977 3.942341 4.237314 14 H 3.407949 3.931789 2.331859 4.335786 4.857036 15 H 2.309337 5.066556 3.640186 4.714578 4.869524 16 H 3.472289 3.890564 2.384393 4.237356 4.433608 11 12 13 14 15 11 H 0.000000 12 H 1.764831 0.000000 13 C 4.335680 4.714658 0.000000 14 H 4.623925 4.993433 1.093602 0.000000 15 H 4.993239 5.592760 1.090022 1.764830 0.000000 16 H 4.856981 4.869667 1.093296 1.759608 1.769249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9196609 3.2750914 2.0198961 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3735671003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.27D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002479 -0.000029 -0.004072 Rot= 1.000000 0.000004 -0.000004 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) = -234.700785503 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416268 0.000005515 0.000502556 2 6 0.000029277 0.000078478 0.000673529 3 6 -0.000616182 -0.000078879 0.000276787 4 6 -0.000262223 -0.000007332 0.000600728 5 1 0.000183648 -0.000071647 -0.000237416 6 1 -0.000034146 0.000006057 0.000052893 7 1 -0.000032576 -0.000006797 0.000056664 8 1 0.000129456 0.000074214 -0.000271792 9 6 0.000417296 -0.000016857 -0.000865706 10 1 -0.000133415 -0.000199991 -0.000098493 11 1 0.000107077 0.000150404 0.000047353 12 1 0.000013017 -0.000005621 0.000023042 13 6 0.000584225 0.000018142 -0.000761415 14 1 -0.000093325 -0.000150477 -0.000074106 15 1 -0.000024835 0.000006419 -0.000002014 16 1 0.000148973 0.000198372 0.000077391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865706 RMS 0.000289874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790987 RMS 0.000200489 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00256 0.00295 0.01402 0.01941 0.02930 Eigenvalues --- 0.03018 0.03603 0.03709 0.05879 0.06332 Eigenvalues --- 0.07091 0.07139 0.11127 0.12734 0.14209 Eigenvalues --- 0.14282 0.15589 0.15991 0.16008 0.16028 Eigenvalues --- 0.16089 0.16350 0.19335 0.20822 0.24897 Eigenvalues --- 0.30124 0.31826 0.33620 0.33731 0.34006 Eigenvalues --- 0.34399 0.34656 0.34788 0.34883 0.35028 Eigenvalues --- 0.35520 0.35606 0.37237 0.40495 0.58186 Eigenvalues --- 0.597321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27295249D-04 EMin= 2.55915291D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02492233 RMS(Int)= 0.00033053 Iteration 2 RMS(Cart)= 0.00040770 RMS(Int)= 0.00002249 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002249 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000352 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000384 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53094 -0.00003 0.00000 0.00031 0.00031 2.53125 R2 2.04720 -0.00000 0.00000 -0.00008 -0.00008 2.04712 R3 2.04377 -0.00007 0.00000 -0.00025 -0.00025 2.04352 R4 2.79815 -0.00014 0.00000 -0.00127 -0.00127 2.79688 R5 2.85244 -0.00004 0.00000 -0.00003 -0.00003 2.85241 R6 2.53095 -0.00003 0.00000 0.00031 0.00031 2.53126 R7 2.85246 -0.00004 0.00000 0.00000 0.00000 2.85246 R8 2.04377 -0.00006 0.00000 -0.00024 -0.00024 2.04354 R9 2.04720 -0.00000 0.00000 -0.00008 -0.00008 2.04712 R10 2.06603 -0.00016 0.00000 0.00007 0.00007 2.06609 R11 2.06660 0.00012 0.00000 -0.00026 -0.00026 2.06635 R12 2.05985 -0.00002 0.00000 -0.00012 -0.00012 2.05973 R13 2.06661 0.00012 0.00000 -0.00028 -0.00028 2.06633 R14 2.05984 -0.00002 0.00000 -0.00013 -0.00013 2.05971 R15 2.06603 -0.00016 0.00000 0.00009 0.00009 2.06611 A1 2.11078 0.00001 0.00000 -0.00011 -0.00011 2.11066 A2 2.14070 -0.00001 0.00000 0.00039 0.00039 2.14109 A3 2.03171 -0.00000 0.00000 -0.00027 -0.00027 2.03143 A4 2.12195 0.00007 0.00000 0.00078 0.00071 2.12266 A5 2.09390 -0.00030 0.00000 -0.00189 -0.00196 2.09195 A6 2.06732 0.00022 0.00000 0.00120 0.00113 2.06845 A7 2.12194 0.00008 0.00000 0.00065 0.00058 2.12252 A8 2.06738 0.00023 0.00000 0.00133 0.00126 2.06863 A9 2.09385 -0.00030 0.00000 -0.00188 -0.00194 2.09191 A10 2.14074 -0.00000 0.00000 0.00038 0.00038 2.14112 A11 2.11075 0.00000 0.00000 -0.00014 -0.00014 2.11061 A12 2.03170 -0.00000 0.00000 -0.00025 -0.00025 2.03145 A13 1.94302 -0.00006 0.00000 0.00065 0.00065 1.94367 A14 1.94539 0.00008 0.00000 -0.00044 -0.00044 1.94495 A15 1.93101 -0.00002 0.00000 -0.00032 -0.00032 1.93069 A16 1.87006 0.00002 0.00000 0.00042 0.00042 1.87048 A17 1.88951 -0.00006 0.00000 -0.00190 -0.00190 1.88762 A18 1.88221 0.00005 0.00000 0.00159 0.00159 1.88380 A19 1.94540 0.00007 0.00000 -0.00032 -0.00032 1.94507 A20 1.93097 -0.00003 0.00000 -0.00031 -0.00031 1.93066 A21 1.94308 -0.00006 0.00000 0.00060 0.00060 1.94368 A22 1.88222 0.00005 0.00000 0.00171 0.00171 1.88393 A23 1.87005 0.00002 0.00000 0.00036 0.00036 1.87041 A24 1.88949 -0.00006 0.00000 -0.00203 -0.00203 1.88746 D1 -3.13959 0.00006 0.00000 0.00926 0.00925 -3.13035 D2 0.00735 -0.00017 0.00000 -0.01351 -0.01350 -0.00615 D3 0.00315 -0.00014 0.00000 0.00828 0.00827 0.01142 D4 -3.13309 -0.00038 0.00000 -0.01448 -0.01447 3.13562 D5 3.03687 0.00033 0.00000 0.00000 0.00000 3.03687 D6 -0.10997 0.00056 0.00000 0.02185 0.02186 -0.08811 D7 -0.10999 0.00056 0.00000 0.02242 0.02244 -0.08756 D8 3.02635 0.00079 0.00000 0.04427 0.04430 3.07065 D9 2.15539 -0.00005 0.00000 -0.01601 -0.01602 2.13937 D10 -2.04081 -0.00002 0.00000 -0.01534 -0.01535 -2.05615 D11 0.05347 0.00008 0.00000 -0.01383 -0.01384 0.03963 D12 -0.98101 -0.00028 0.00000 -0.03807 -0.03806 -1.01907 D13 1.10597 -0.00024 0.00000 -0.03739 -0.03738 1.06859 D14 -3.08294 -0.00014 0.00000 -0.03589 -0.03588 -3.11882 D15 0.00312 -0.00014 0.00000 0.00821 0.00819 0.01131 D16 -3.13965 0.00006 0.00000 0.00891 0.00890 -3.13075 D17 -3.13315 -0.00038 0.00000 -0.01398 -0.01396 3.13607 D18 0.00727 -0.00017 0.00000 -0.01327 -0.01326 -0.00599 D19 1.10621 -0.00025 0.00000 -0.03890 -0.03889 1.06732 D20 -3.08271 -0.00015 0.00000 -0.03716 -0.03715 -3.11986 D21 -0.98081 -0.00028 0.00000 -0.03953 -0.03953 -1.02033 D22 -2.04054 -0.00002 0.00000 -0.01740 -0.01741 -2.05795 D23 0.05372 0.00008 0.00000 -0.01566 -0.01567 0.03805 D24 2.15563 -0.00005 0.00000 -0.01804 -0.01805 2.13758 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.075106 0.001800 NO RMS Displacement 0.024929 0.001200 NO Predicted change in Energy=-6.461345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604125 -1.263283 1.186301 2 6 0 -0.126298 -0.066101 1.550503 3 6 0 1.129427 0.065976 2.322671 4 6 0 1.669661 1.263270 2.585081 5 1 0 1.218874 2.191034 2.260344 6 1 0 2.594595 1.346603 3.142817 7 1 0 -1.519037 -1.346504 0.612254 8 1 0 -0.110825 -2.191080 1.441713 9 6 0 -0.863005 1.189818 1.152624 10 1 0 -1.135186 1.786077 2.027703 11 1 0 -0.250292 1.825031 0.507062 12 1 0 -1.776772 0.943811 0.611769 13 6 0 1.817065 -1.189813 2.800806 14 1 0 2.115658 -1.825833 1.962972 15 1 0 2.712596 -0.943604 3.371245 16 1 0 1.159451 -1.785401 3.439721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339481 0.000000 3 C 2.462411 1.480045 0.000000 4 C 3.675617 2.462326 1.339487 0.000000 5 H 4.050827 2.721768 2.127853 1.081393 0.000000 6 H 4.568509 3.454628 2.111720 1.083290 1.839682 7 H 1.083291 2.111745 3.454705 4.568453 4.767236 8 H 1.081383 2.127819 2.721876 4.050920 4.652008 9 C 2.466953 1.509429 2.569400 2.910623 2.561971 10 H 3.207582 2.162438 2.859060 2.907089 2.399939 11 H 3.181862 2.163451 2.879989 2.884434 2.316550 12 H 2.564459 2.150629 3.484791 3.984208 3.639678 13 C 2.911046 2.569562 1.509458 2.466957 3.475638 14 H 2.883904 2.879784 2.163556 3.182528 4.126484 15 H 3.984573 3.484887 2.150624 2.564382 3.645718 16 H 2.908731 2.859771 2.162475 3.207042 4.148072 6 7 8 9 10 6 H 0.000000 7 H 5.529787 0.000000 8 H 4.767416 1.839667 0.000000 9 C 3.992549 2.674941 3.475603 0.000000 10 H 3.917637 3.458888 4.148552 1.093330 0.000000 11 H 3.907618 3.417516 4.125794 1.093464 1.759802 12 H 5.067277 2.304771 3.645783 1.089960 1.768025 13 C 2.674870 3.992980 2.562505 3.944860 4.262558 14 H 3.418445 3.907071 2.315673 4.315466 4.859843 15 H 2.304593 5.067650 3.640192 4.717911 4.905272 16 H 3.457924 3.919375 2.402127 4.262988 4.473770 11 12 13 14 15 11 H 0.000000 12 H 1.765688 0.000000 13 C 4.315612 4.718040 0.000000 14 H 4.587614 4.964644 1.093456 0.000000 15 H 4.964634 5.597452 1.089952 1.765756 0.000000 16 H 4.860359 4.905845 1.093341 1.759760 1.767929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9253912 3.2737121 2.0185348 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3765058173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004819 0.000025 0.007991 Rot= 1.000000 -0.000012 0.000018 -0.000023 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700849575 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445362 0.000000154 0.000829522 2 6 0.000439755 0.000033306 -0.000886092 3 6 0.000569592 -0.000035529 -0.000748632 4 6 -0.000533155 -0.000003457 0.000780034 5 1 -0.000028787 0.000004443 -0.000016732 6 1 0.000010278 -0.000006173 0.000005276 7 1 -0.000015373 0.000008940 0.000004146 8 1 0.000030238 -0.000009974 0.000027518 9 6 -0.000000118 -0.000015674 0.000040208 10 1 -0.000006192 0.000014427 -0.000010454 11 1 0.000027271 0.000028522 -0.000001065 12 1 -0.000005049 -0.000002848 -0.000001837 13 6 -0.000058441 0.000017141 0.000013387 14 1 0.000001319 -0.000021275 -0.000024220 15 1 0.000014103 0.000003586 -0.000004774 16 1 -0.000000079 -0.000015587 -0.000006285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886092 RMS 0.000276045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806698 RMS 0.000164263 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 30 out of 61 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= -6.41D-05 DEPred=-6.46D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 9.6547D-01 3.5726D-01 Trust test= 9.92D-01 RLast= 1.19D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00293 0.01406 0.01940 0.02931 Eigenvalues --- 0.03015 0.03611 0.03708 0.05882 0.06338 Eigenvalues --- 0.07094 0.07137 0.11129 0.12735 0.14212 Eigenvalues --- 0.14284 0.15588 0.15991 0.16008 0.16028 Eigenvalues --- 0.16089 0.16350 0.19328 0.20895 0.24897 Eigenvalues --- 0.30126 0.31829 0.33625 0.33715 0.34009 Eigenvalues --- 0.34398 0.34655 0.34788 0.34884 0.35032 Eigenvalues --- 0.35520 0.35606 0.37242 0.40572 0.58186 Eigenvalues --- 0.597311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54946193D-07 EMin= 2.56781865D-03 Quartic linear search produced a step of 0.00666. Iteration 1 RMS(Cart)= 0.00097555 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53125 -0.00008 0.00000 -0.00015 -0.00014 2.53111 R2 2.04712 0.00001 -0.00000 0.00003 0.00003 2.04715 R3 2.04352 0.00003 -0.00000 0.00005 0.00005 2.04357 R4 2.79688 -0.00003 -0.00001 0.00013 0.00012 2.79700 R5 2.85241 0.00001 -0.00000 -0.00009 -0.00009 2.85231 R6 2.53126 -0.00008 0.00000 -0.00014 -0.00014 2.53113 R7 2.85246 -0.00001 0.00000 -0.00009 -0.00009 2.85237 R8 2.04354 0.00002 -0.00000 0.00004 0.00004 2.04357 R9 2.04712 0.00001 -0.00000 0.00003 0.00003 2.04715 R10 2.06609 0.00000 0.00000 0.00003 0.00003 2.06612 R11 2.06635 0.00003 -0.00000 0.00009 0.00009 2.06644 R12 2.05973 0.00001 -0.00000 0.00003 0.00003 2.05976 R13 2.06633 0.00003 -0.00000 0.00010 0.00010 2.06643 R14 2.05971 0.00001 -0.00000 0.00004 0.00004 2.05975 R15 2.06611 0.00000 0.00000 0.00001 0.00001 2.06613 A1 2.11066 0.00001 -0.00000 -0.00001 -0.00001 2.11066 A2 2.14109 -0.00003 0.00000 -0.00025 -0.00025 2.14084 A3 2.03143 0.00003 -0.00000 0.00026 0.00026 2.03169 A4 2.12266 -0.00008 0.00000 -0.00026 -0.00026 2.12240 A5 2.09195 0.00010 -0.00001 0.00032 0.00031 2.09226 A6 2.06845 -0.00002 0.00001 -0.00006 -0.00005 2.06840 A7 2.12252 -0.00003 0.00000 -0.00008 -0.00007 2.12245 A8 2.06863 -0.00006 0.00001 -0.00023 -0.00022 2.06841 A9 2.09191 0.00010 -0.00001 0.00031 0.00029 2.09220 A10 2.14112 -0.00003 0.00000 -0.00022 -0.00022 2.14090 A11 2.11061 0.00001 -0.00000 0.00002 0.00002 2.11064 A12 2.03145 0.00002 -0.00000 0.00020 0.00020 2.03165 A13 1.94367 0.00002 0.00000 0.00013 0.00013 1.94380 A14 1.94495 -0.00001 -0.00000 0.00004 0.00003 1.94499 A15 1.93069 -0.00000 -0.00000 0.00006 0.00006 1.93075 A16 1.87048 -0.00002 0.00000 -0.00022 -0.00022 1.87026 A17 1.88762 -0.00001 -0.00001 -0.00006 -0.00007 1.88754 A18 1.88380 0.00001 0.00001 0.00004 0.00005 1.88385 A19 1.94507 -0.00001 -0.00000 -0.00007 -0.00008 1.94500 A20 1.93066 -0.00000 -0.00000 0.00005 0.00005 1.93071 A21 1.94368 0.00002 0.00000 0.00016 0.00017 1.94384 A22 1.88393 -0.00000 0.00001 -0.00011 -0.00010 1.88383 A23 1.87041 -0.00001 0.00000 -0.00015 -0.00014 1.87027 A24 1.88746 0.00000 -0.00001 0.00011 0.00010 1.88756 D1 -3.13035 -0.00016 0.00006 -0.00032 -0.00026 -3.13061 D2 -0.00615 0.00014 -0.00009 0.00011 0.00002 -0.00613 D3 0.01142 -0.00014 0.00006 0.00011 0.00017 0.01159 D4 3.13562 0.00016 -0.00010 0.00054 0.00045 3.13607 D5 3.03687 0.00081 0.00000 0.00000 0.00000 3.03687 D6 -0.08811 0.00052 0.00015 0.00010 0.00024 -0.08786 D7 -0.08756 0.00051 0.00015 -0.00043 -0.00028 -0.08784 D8 3.07065 0.00022 0.00030 -0.00033 -0.00004 3.07062 D9 2.13937 -0.00015 -0.00011 -0.00212 -0.00223 2.13714 D10 -2.05615 -0.00016 -0.00010 -0.00229 -0.00239 -2.05855 D11 0.03963 -0.00015 -0.00009 -0.00217 -0.00227 0.03736 D12 -1.01907 0.00015 -0.00025 -0.00171 -0.00196 -1.02103 D13 1.06859 0.00013 -0.00025 -0.00188 -0.00213 1.06646 D14 -3.11882 0.00014 -0.00024 -0.00176 -0.00200 -3.12082 D15 0.01131 -0.00014 0.00005 0.00009 0.00015 0.01146 D16 -3.13075 -0.00014 0.00006 0.00004 0.00010 -3.13065 D17 3.13607 0.00015 -0.00009 -0.00001 -0.00011 3.13596 D18 -0.00599 0.00015 -0.00009 -0.00006 -0.00015 -0.00614 D19 1.06732 0.00014 -0.00026 -0.00020 -0.00046 1.06686 D20 -3.11986 0.00013 -0.00025 -0.00036 -0.00061 -3.12047 D21 -1.02033 0.00015 -0.00026 -0.00008 -0.00034 -1.02067 D22 -2.05795 -0.00014 -0.00012 -0.00010 -0.00022 -2.05817 D23 0.03805 -0.00015 -0.00010 -0.00026 -0.00036 0.03768 D24 2.13758 -0.00014 -0.00012 0.00002 -0.00010 2.13748 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003421 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.333049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603959 -1.263326 1.186657 2 6 0 -0.126301 -0.066041 1.550464 3 6 0 1.129468 0.066053 2.322683 4 6 0 1.669725 1.263317 2.584811 5 1 0 1.218739 2.190928 2.259847 6 1 0 2.594707 1.346758 3.142481 7 1 0 -1.518975 -1.346838 0.612794 8 1 0 -0.110449 -2.190879 1.442663 9 6 0 -0.862968 1.189870 1.152676 10 1 0 -1.136949 1.785204 2.027842 11 1 0 -0.249460 1.826185 0.508872 12 1 0 -1.775731 0.944016 0.610026 13 6 0 1.816858 -1.189874 2.800659 14 1 0 2.114926 -1.826037 1.962676 15 1 0 2.712781 -0.943952 3.370645 16 1 0 1.159374 -1.785386 3.439791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339405 0.000000 3 C 2.462229 1.480111 0.000000 4 C 3.675378 2.462271 1.339414 0.000000 5 H 4.050412 2.721445 2.127677 1.081412 0.000000 6 H 4.568287 3.454621 2.111682 1.083305 1.839824 7 H 1.083304 2.111684 3.454596 4.568323 4.766933 8 H 1.081409 2.127630 2.721318 4.050308 4.651318 9 C 2.467066 1.509379 2.569374 2.910487 2.561532 10 H 3.207056 2.162500 2.859905 2.908607 2.401604 11 H 3.182788 2.163470 2.879135 2.882640 2.313992 12 H 2.564745 2.150641 3.484852 3.984080 3.639168 13 C 2.910455 2.569407 1.509409 2.467060 3.475636 14 H 2.882912 2.879341 2.163500 3.182666 4.126435 15 H 3.984038 3.484849 2.150630 2.564671 3.646025 16 H 2.908350 2.859836 2.162556 3.207186 4.148115 6 7 8 9 10 6 H 0.000000 7 H 5.529662 0.000000 8 H 4.766773 1.839847 0.000000 9 C 3.992424 2.675202 3.475607 0.000000 10 H 3.919172 3.458033 4.147936 1.093346 0.000000 11 H 3.905769 3.419144 4.126511 1.093513 1.759711 12 H 5.067174 2.305200 3.646097 1.089977 1.768005 13 C 2.675144 3.992389 2.561381 3.944679 4.263016 14 H 3.418882 3.906028 2.314264 4.315048 4.860041 15 H 2.305071 5.067131 3.639034 4.717897 4.906305 16 H 3.458164 3.918901 2.401123 4.262969 4.473903 11 12 13 14 15 11 H 0.000000 12 H 1.765773 0.000000 13 C 4.314924 4.717950 0.000000 14 H 4.587220 4.963876 1.093510 0.000000 15 H 4.963695 5.597515 1.089972 1.765752 0.000000 16 H 4.859891 4.906327 1.093347 1.759716 1.768012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9250999 3.2743334 2.0187183 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3828830865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000119 -0.000099 0.000029 Rot= 1.000000 0.000020 -0.000019 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) = -234.700849696 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495242 -0.000047383 0.000814498 2 6 0.000501864 0.000090890 -0.000811507 3 6 0.000501986 -0.000093931 -0.000803731 4 6 -0.000505159 0.000042191 0.000804785 5 1 -0.000002767 0.000002360 0.000000832 6 1 0.000000147 0.000003272 0.000000085 7 1 -0.000000654 -0.000005036 0.000000027 8 1 -0.000002413 -0.000002037 -0.000002636 9 6 -0.000006345 0.000021082 -0.000009196 10 1 0.000003561 -0.000002900 0.000002295 11 1 -0.000001442 -0.000004190 0.000000194 12 1 0.000002633 -0.000003235 0.000001545 13 6 0.000005179 -0.000007979 0.000003168 14 1 -0.000001413 0.000002132 -0.000000572 15 1 -0.000000550 0.000001982 -0.000000120 16 1 0.000000616 0.000002781 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814498 RMS 0.000275449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811175 RMS 0.000162865 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 30 out of 61 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= -1.21D-07 DEPred=-1.33D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 5.51D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00259 0.00321 0.01396 0.01930 0.02928 Eigenvalues --- 0.03012 0.03614 0.03712 0.05880 0.06338 Eigenvalues --- 0.07089 0.07136 0.11256 0.12939 0.14210 Eigenvalues --- 0.14346 0.15600 0.15989 0.16007 0.16028 Eigenvalues --- 0.16089 0.16387 0.19286 0.20622 0.24889 Eigenvalues --- 0.30174 0.31739 0.33600 0.33831 0.34042 Eigenvalues --- 0.34394 0.34647 0.34800 0.34883 0.35041 Eigenvalues --- 0.35510 0.35606 0.37472 0.39686 0.58067 Eigenvalues --- 0.594671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.74396136D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84132 0.15868 Iteration 1 RMS(Cart)= 0.00019725 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53111 0.00001 0.00002 -0.00002 0.00001 2.53111 R2 2.04715 0.00000 -0.00000 0.00001 0.00000 2.04715 R3 2.04357 -0.00000 -0.00001 0.00001 0.00000 2.04357 R4 2.79700 -0.00000 -0.00002 0.00001 -0.00001 2.79699 R5 2.85231 0.00001 0.00001 0.00003 0.00005 2.85236 R6 2.53113 -0.00000 0.00002 -0.00003 -0.00001 2.53112 R7 2.85237 0.00000 0.00001 -0.00000 0.00001 2.85238 R8 2.04357 0.00000 -0.00001 0.00001 0.00001 2.04358 R9 2.04715 0.00000 -0.00000 0.00001 0.00000 2.04715 R10 2.06612 -0.00000 -0.00000 -0.00000 -0.00001 2.06611 R11 2.06644 -0.00000 -0.00001 0.00001 -0.00000 2.06644 R12 2.05976 -0.00000 -0.00000 -0.00000 -0.00001 2.05975 R13 2.06643 -0.00000 -0.00002 0.00001 -0.00001 2.06643 R14 2.05975 -0.00000 -0.00001 0.00001 -0.00000 2.05975 R15 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06612 A1 2.11066 0.00000 0.00000 0.00002 0.00002 2.11068 A2 2.14084 0.00000 0.00004 -0.00002 0.00002 2.14086 A3 2.03169 -0.00001 -0.00004 -0.00000 -0.00004 2.03165 A4 2.12240 0.00000 0.00004 -0.00001 0.00003 2.12243 A5 2.09226 0.00001 -0.00005 0.00005 0.00000 2.09226 A6 2.06840 -0.00001 0.00001 -0.00004 -0.00003 2.06837 A7 2.12245 -0.00001 0.00001 -0.00006 -0.00005 2.12240 A8 2.06841 0.00001 0.00004 -0.00000 0.00003 2.06844 A9 2.09220 0.00001 -0.00005 0.00006 0.00001 2.09222 A10 2.14090 -0.00000 0.00003 -0.00005 -0.00001 2.14089 A11 2.11064 0.00000 -0.00000 0.00003 0.00003 2.11066 A12 2.03165 -0.00000 -0.00003 0.00002 -0.00001 2.03163 A13 1.94380 -0.00001 -0.00002 -0.00000 -0.00002 1.94378 A14 1.94499 -0.00000 -0.00001 -0.00001 -0.00002 1.94497 A15 1.93075 -0.00000 -0.00001 -0.00002 -0.00003 1.93073 A16 1.87026 0.00000 0.00003 -0.00000 0.00003 1.87029 A17 1.88754 0.00000 0.00001 0.00002 0.00003 1.88758 A18 1.88385 0.00000 -0.00001 0.00002 0.00001 1.88386 A19 1.94500 -0.00000 0.00001 -0.00002 -0.00001 1.94499 A20 1.93071 -0.00000 -0.00001 -0.00000 -0.00001 1.93069 A21 1.94384 -0.00000 -0.00003 0.00001 -0.00001 1.94383 A22 1.88383 0.00000 0.00002 0.00001 0.00002 1.88385 A23 1.87027 0.00000 0.00002 -0.00001 0.00001 1.87028 A24 1.88756 0.00000 -0.00002 0.00002 0.00000 1.88756 D1 -3.13061 -0.00015 0.00004 -0.00006 -0.00002 -3.13063 D2 -0.00613 0.00015 -0.00000 -0.00006 -0.00006 -0.00619 D3 0.01159 -0.00015 -0.00003 -0.00000 -0.00003 0.01156 D4 3.13607 0.00015 -0.00007 -0.00001 -0.00008 3.13599 D5 3.03687 0.00081 -0.00000 0.00000 0.00000 3.03687 D6 -0.08786 0.00052 -0.00004 0.00008 0.00004 -0.08782 D7 -0.08784 0.00052 0.00004 0.00000 0.00005 -0.08779 D8 3.07062 0.00022 0.00001 0.00008 0.00009 3.07071 D9 2.13714 -0.00014 0.00035 0.00007 0.00043 2.13757 D10 -2.05855 -0.00014 0.00038 0.00006 0.00044 -2.05811 D11 0.03736 -0.00014 0.00036 0.00006 0.00042 0.03778 D12 -1.02103 0.00015 0.00031 0.00007 0.00038 -1.02065 D13 1.06646 0.00015 0.00034 0.00005 0.00039 1.06685 D14 -3.12082 0.00015 0.00032 0.00005 0.00037 -3.12045 D15 0.01146 -0.00015 -0.00002 0.00012 0.00010 0.01155 D16 -3.13065 -0.00015 -0.00002 0.00006 0.00005 -3.13061 D17 3.13596 0.00015 0.00002 0.00004 0.00006 3.13602 D18 -0.00614 0.00015 0.00002 -0.00002 0.00001 -0.00614 D19 1.06686 0.00014 0.00007 -0.00034 -0.00027 1.06660 D20 -3.12047 0.00014 0.00010 -0.00035 -0.00025 -3.12072 D21 -1.02067 0.00014 0.00005 -0.00032 -0.00027 -1.02094 D22 -2.05817 -0.00015 0.00003 -0.00026 -0.00023 -2.05840 D23 0.03768 -0.00015 0.00006 -0.00027 -0.00021 0.03747 D24 2.13748 -0.00015 0.00002 -0.00025 -0.00023 2.13725 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-5.618876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3394 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9317 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6611 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4073 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6046 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8776 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.5108 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6073 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.5113 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8743 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.6647 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9306 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4047 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.3717 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4397 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.624 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1578 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1483 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9368 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4402 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6213 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.374 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9355 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1584 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.1491 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.3707 -DE/DX = -0.0002 ! ! D2 D(7,1,2,9) -0.3511 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) 0.6641 -DE/DX = -0.0002 ! ! D4 D(8,1,2,9) 179.6837 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 173.9999 -DE/DX = 0.0008 ! ! D6 D(1,2,3,13) -5.034 -DE/DX = 0.0005 ! ! D7 D(9,2,3,4) -5.0327 -DE/DX = 0.0005 ! ! D8 D(9,2,3,13) 175.9334 -DE/DX = 0.0002 ! ! D9 D(1,2,9,10) 122.4493 -DE/DX = -0.0001 ! ! D10 D(1,2,9,11) -117.9461 -DE/DX = -0.0001 ! ! D11 D(1,2,9,12) 2.1406 -DE/DX = -0.0001 ! ! D12 D(3,2,9,10) -58.5009 -DE/DX = 0.0001 ! ! D13 D(3,2,9,11) 61.1037 -DE/DX = 0.0001 ! ! D14 D(3,2,9,12) -178.8096 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 0.6563 -DE/DX = -0.0001 ! ! D16 D(2,3,4,6) -179.3731 -DE/DX = -0.0001 ! ! D17 D(13,3,4,5) 179.6773 -DE/DX = 0.0002 ! ! D18 D(13,3,4,6) -0.3521 -DE/DX = 0.0001 ! ! D19 D(2,3,13,14) 61.1268 -DE/DX = 0.0001 ! ! D20 D(2,3,13,15) -178.7897 -DE/DX = 0.0001 ! ! D21 D(2,3,13,16) -58.4803 -DE/DX = 0.0001 ! ! D22 D(4,3,13,14) -117.9244 -DE/DX = -0.0001 ! ! D23 D(4,3,13,15) 2.1592 -DE/DX = -0.0001 ! ! D24 D(4,3,13,16) 122.4685 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01876340 RMS(Int)= 0.01027209 Iteration 2 RMS(Cart)= 0.00032774 RMS(Int)= 0.01027138 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01027138 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027138 Iteration 1 RMS(Cart)= 0.01137117 RMS(Int)= 0.00622537 Iteration 2 RMS(Cart)= 0.00689257 RMS(Int)= 0.00692867 Iteration 3 RMS(Cart)= 0.00417759 RMS(Int)= 0.00791327 Iteration 4 RMS(Cart)= 0.00253189 RMS(Int)= 0.00864782 Iteration 5 RMS(Cart)= 0.00153442 RMS(Int)= 0.00913085 Iteration 6 RMS(Cart)= 0.00092989 RMS(Int)= 0.00943520 Iteration 7 RMS(Cart)= 0.00056353 RMS(Int)= 0.00962348 Iteration 8 RMS(Cart)= 0.00034150 RMS(Int)= 0.00973889 Iteration 9 RMS(Cart)= 0.00020695 RMS(Int)= 0.00980930 Iteration 10 RMS(Cart)= 0.00012541 RMS(Int)= 0.00985213 Iteration 11 RMS(Cart)= 0.00007600 RMS(Int)= 0.00987815 Iteration 12 RMS(Cart)= 0.00004605 RMS(Int)= 0.00989394 Iteration 13 RMS(Cart)= 0.00002791 RMS(Int)= 0.00990352 Iteration 14 RMS(Cart)= 0.00001691 RMS(Int)= 0.00990932 Iteration 15 RMS(Cart)= 0.00001025 RMS(Int)= 0.00991284 Iteration 16 RMS(Cart)= 0.00000621 RMS(Int)= 0.00991497 Iteration 17 RMS(Cart)= 0.00000376 RMS(Int)= 0.00991627 Iteration 18 RMS(Cart)= 0.00000228 RMS(Int)= 0.00991705 Iteration 19 RMS(Cart)= 0.00000138 RMS(Int)= 0.00991753 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00991781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626256 -1.264681 1.222373 2 6 0 -0.117125 -0.065909 1.535525 3 6 0 1.138630 0.065867 2.307808 4 6 0 1.647737 1.264658 2.620941 5 1 0 1.179341 2.193265 2.324541 6 1 0 2.563642 1.348402 3.193379 7 1 0 -1.550348 -1.348414 0.663245 8 1 0 -0.150391 -2.193281 1.506630 9 6 0 -0.843831 1.190716 1.121856 10 1 0 -1.097370 1.807829 1.988095 11 1 0 -0.231963 1.805404 0.455801 12 1 0 -1.767519 0.945146 0.597854 13 6 0 1.835764 -1.190706 2.769756 14 1 0 2.153964 -1.805522 1.923239 15 1 0 2.720260 -0.945022 3.357452 16 1 0 1.177252 -1.807753 3.387094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339528 0.000000 3 C 2.462388 1.480104 0.000000 4 C 3.677580 2.462371 1.339530 0.000000 5 H 4.053683 2.721623 2.127852 1.081461 0.000000 6 H 4.570396 3.454745 2.111821 1.083319 1.839827 7 H 1.083319 2.111829 3.454763 4.570390 4.770178 8 H 1.081456 2.127828 2.721620 4.053676 4.656066 9 C 2.467067 1.509414 2.569420 2.908717 2.558277 10 H 3.201343 2.162543 2.852428 2.868997 2.333489 11 H 3.188812 2.163516 2.886944 2.917792 2.373690 12 H 2.564341 2.150642 3.484649 3.982329 3.636376 13 C 2.908850 2.569488 1.509426 2.467045 3.475682 14 H 2.917764 2.886940 2.163538 3.188896 4.135363 15 H 3.982451 3.484682 2.150628 2.564261 3.645570 16 H 2.869423 2.852673 2.162592 3.201258 4.139706 6 7 8 9 10 6 H 0.000000 7 H 5.531664 0.000000 8 H 4.770180 1.839831 0.000000 9 C 3.990858 2.675196 3.475679 0.000000 10 H 3.881597 3.452867 4.139741 1.093380 0.000000 11 H 3.939364 3.424579 4.135260 1.093550 1.759789 12 H 5.065405 2.304747 3.645641 1.089992 1.768076 13 C 2.675132 3.990991 2.558409 3.945501 4.266788 14 H 3.424665 3.939348 2.373599 4.313518 4.861243 15 H 2.304613 5.065527 3.636527 4.718264 4.901798 16 H 3.452668 3.882029 2.333970 4.266955 4.494835 11 12 13 14 15 11 H 0.000000 12 H 1.765830 0.000000 13 C 4.313532 4.718334 0.000000 14 H 4.569990 4.969995 1.093545 0.000000 15 H 4.969913 5.597167 1.089991 1.765819 0.000000 16 H 4.861406 4.902040 1.093385 1.759785 1.768065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9246558 3.2778426 2.0172477 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3868644773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.00D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002562 0.000045 -0.004065 Rot= 1.000000 -0.000008 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) = -234.700893851 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187211 0.000028629 -0.000226028 2 6 -0.000706025 -0.000035274 0.001291490 3 6 -0.000833964 0.000033306 0.001213250 4 6 0.000118630 -0.000024076 -0.000265688 5 1 0.000187268 -0.000041022 -0.000251993 6 1 -0.000048650 -0.000004395 0.000055948 7 1 -0.000027797 0.000003608 0.000068772 8 1 0.000142800 0.000037422 -0.000277715 9 6 0.000469814 0.000037807 -0.000811919 10 1 -0.000141782 -0.000191470 -0.000113310 11 1 0.000119255 0.000159282 0.000074998 12 1 0.000009875 0.000002381 0.000025908 13 6 0.000511283 -0.000036977 -0.000784103 14 1 -0.000122685 -0.000159479 -0.000075502 15 1 -0.000027366 -0.000001116 0.000001855 16 1 0.000162133 0.000191375 0.000074038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291490 RMS 0.000373846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552530 RMS 0.000200183 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00259 0.00321 0.01398 0.01931 0.02928 Eigenvalues --- 0.03012 0.03613 0.03712 0.05880 0.06338 Eigenvalues --- 0.07089 0.07136 0.11256 0.12940 0.14209 Eigenvalues --- 0.14346 0.15601 0.15989 0.16007 0.16028 Eigenvalues --- 0.16089 0.16387 0.19294 0.20619 0.24885 Eigenvalues --- 0.30169 0.31740 0.33598 0.33824 0.34040 Eigenvalues --- 0.34395 0.34646 0.34799 0.34883 0.35036 Eigenvalues --- 0.35509 0.35606 0.37463 0.39655 0.58067 Eigenvalues --- 0.594651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26952122D-04 EMin= 2.59355411D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02548986 RMS(Int)= 0.00036706 Iteration 2 RMS(Cart)= 0.00043872 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002018 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 -0.00008 0.00000 -0.00000 -0.00000 2.53134 R2 2.04718 -0.00001 0.00000 -0.00003 -0.00003 2.04715 R3 2.04366 -0.00004 0.00000 -0.00018 -0.00018 2.04348 R4 2.79699 -0.00007 0.00000 -0.00039 -0.00039 2.79660 R5 2.85238 0.00001 0.00000 0.00012 0.00012 2.85249 R6 2.53134 -0.00007 0.00000 -0.00007 -0.00007 2.53127 R7 2.85240 0.00001 0.00000 -0.00003 -0.00003 2.85237 R8 2.04367 -0.00005 0.00000 -0.00016 -0.00016 2.04351 R9 2.04718 -0.00001 0.00000 -0.00004 -0.00004 2.04714 R10 2.06619 -0.00016 0.00000 0.00006 0.00006 2.06624 R11 2.06651 0.00011 0.00000 -0.00020 -0.00020 2.06631 R12 2.05979 -0.00002 0.00000 -0.00008 -0.00008 2.05970 R13 2.06650 0.00011 0.00000 -0.00021 -0.00021 2.06629 R14 2.05978 -0.00002 0.00000 -0.00006 -0.00006 2.05973 R15 2.06620 -0.00016 0.00000 0.00008 0.00008 2.06628 A1 2.11069 -0.00000 0.00000 -0.00014 -0.00014 2.11055 A2 2.14092 0.00000 0.00000 0.00027 0.00027 2.14120 A3 2.03157 0.00000 0.00000 -0.00013 -0.00013 2.03144 A4 2.12249 -0.00003 0.00000 0.00039 0.00033 2.12281 A5 2.09207 -0.00004 0.00000 -0.00027 -0.00034 2.09173 A6 2.06843 0.00008 0.00000 0.00027 0.00021 2.06864 A7 2.12246 -0.00001 0.00000 0.00009 0.00002 2.12248 A8 2.06851 0.00006 0.00000 0.00051 0.00044 2.06895 A9 2.09202 -0.00004 0.00000 -0.00020 -0.00027 2.09175 A10 2.14095 0.00001 0.00000 0.00013 0.00013 2.14109 A11 2.11068 -0.00001 0.00000 -0.00009 -0.00009 2.11059 A12 2.03155 0.00000 0.00000 -0.00004 -0.00004 2.03151 A13 1.94378 -0.00004 0.00000 0.00068 0.00068 1.94446 A14 1.94497 0.00006 0.00000 -0.00050 -0.00050 1.94447 A15 1.93070 -0.00001 0.00000 -0.00015 -0.00015 1.93055 A16 1.87029 0.00000 0.00000 0.00008 0.00008 1.87037 A17 1.88759 -0.00008 0.00000 -0.00184 -0.00184 1.88576 A18 1.88387 0.00006 0.00000 0.00172 0.00172 1.88560 A19 1.94499 0.00006 0.00000 -0.00050 -0.00050 1.94450 A20 1.93066 -0.00001 0.00000 -0.00007 -0.00007 1.93059 A21 1.94383 -0.00004 0.00000 0.00066 0.00066 1.94449 A22 1.88387 0.00006 0.00000 0.00180 0.00180 1.88567 A23 1.87028 0.00000 0.00000 0.00005 0.00005 1.87033 A24 1.88757 -0.00007 0.00000 -0.00195 -0.00195 1.88562 D1 3.13317 0.00020 0.00000 0.00821 0.00821 3.14138 D2 0.01319 -0.00033 0.00000 -0.01342 -0.01342 -0.00023 D3 -0.00783 -0.00001 0.00000 0.00749 0.00749 -0.00034 D4 -3.12781 -0.00053 0.00000 -0.01414 -0.01414 3.14124 D5 3.14159 -0.00048 0.00000 0.00000 0.00000 3.14159 D6 -0.02136 0.00004 0.00000 0.02125 0.02126 -0.00011 D7 -0.02133 0.00003 0.00000 0.02134 0.02135 0.00002 D8 3.09890 0.00055 0.00000 0.04260 0.04260 3.14151 D9 2.11878 0.00009 0.00000 -0.01844 -0.01844 2.10034 D10 -2.07690 0.00010 0.00000 -0.01821 -0.01821 -2.09511 D11 0.01899 0.00022 0.00000 -0.01647 -0.01647 0.00252 D12 -1.00187 -0.00042 0.00000 -0.03940 -0.03940 -1.04127 D13 1.08564 -0.00040 0.00000 -0.03918 -0.03918 1.04646 D14 -3.10166 -0.00029 0.00000 -0.03744 -0.03744 -3.13910 D15 -0.00783 -0.00001 0.00000 0.00795 0.00795 0.00012 D16 3.13320 0.00020 0.00000 0.00844 0.00844 -3.14155 D17 -3.12778 -0.00053 0.00000 -0.01359 -0.01358 -3.14137 D18 0.01324 -0.00033 0.00000 -0.01310 -0.01309 0.00015 D19 1.08539 -0.00041 0.00000 -0.04238 -0.04238 1.04301 D20 -3.10193 -0.00029 0.00000 -0.04048 -0.04048 3.14078 D21 -1.00216 -0.00042 0.00000 -0.04255 -0.04254 -1.04470 D22 -2.07718 0.00010 0.00000 -0.02150 -0.02150 -2.09868 D23 0.01868 0.00022 0.00000 -0.01960 -0.01960 -0.00092 D24 2.11846 0.00009 0.00000 -0.02167 -0.02167 2.09679 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.078213 0.001800 NO RMS Displacement 0.025493 0.001200 NO Predicted change in Energy=-6.448528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635005 -1.264595 1.236115 2 6 0 -0.125722 -0.066014 1.549746 3 6 0 1.129713 0.065758 2.322156 4 6 0 1.638645 1.264509 2.635568 5 1 0 1.166544 2.193135 2.345482 6 1 0 2.558571 1.348129 3.201504 7 1 0 -1.555041 -1.347814 0.670292 8 1 0 -0.163157 -2.193453 1.525812 9 6 0 -0.837931 1.190781 1.111865 10 1 0 -1.122001 1.807722 1.968739 11 1 0 -0.203113 1.805562 0.467915 12 1 0 -1.743698 0.945217 0.557546 13 6 0 1.842163 -1.190721 2.760320 14 1 0 2.127949 -1.806991 1.903504 15 1 0 2.746996 -0.944871 3.316063 16 1 0 1.206874 -1.806353 3.402961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339526 0.000000 3 C 2.462428 1.479898 0.000000 4 C 3.677542 2.462172 1.339493 0.000000 5 H 4.053661 2.721562 2.127824 1.081377 0.000000 6 H 4.570340 3.454494 2.111720 1.083300 1.839714 7 H 1.083304 2.111730 3.454670 4.570138 4.769864 8 H 1.081361 2.127903 2.722078 4.054078 4.656406 9 C 2.466879 1.509475 2.569456 2.908700 2.558211 10 H 3.195784 2.163103 2.868720 2.891523 2.351152 11 H 3.194139 2.163133 2.870810 2.895432 2.356147 12 H 2.563772 2.150557 3.484794 3.982508 3.636416 13 C 2.909471 2.569635 1.509408 2.466807 3.475491 14 H 2.893702 2.869699 2.163084 3.195222 4.137711 15 H 3.983257 3.484935 2.150541 2.563761 3.645125 16 H 2.895038 2.870366 2.163075 3.194607 4.137124 6 7 8 9 10 6 H 0.000000 7 H 5.531450 0.000000 8 H 4.770592 1.839663 0.000000 9 C 3.990936 2.674639 3.475588 0.000000 10 H 3.908649 3.439606 4.138232 1.093410 0.000000 11 H 3.912626 3.436923 4.136769 1.093445 1.759782 12 H 5.065804 2.303539 3.645119 1.089948 1.766887 13 C 2.674629 3.991728 2.559451 3.946120 4.289933 14 H 3.438752 3.911019 2.353969 4.290661 4.861335 15 H 2.303579 5.066556 3.637712 4.719237 4.935705 16 H 3.437794 3.912278 2.355955 4.291056 4.532349 11 12 13 14 15 11 H 0.000000 12 H 1.766814 0.000000 13 C 4.291385 4.719412 0.000000 14 H 4.532692 4.937195 1.093433 0.000000 15 H 4.937607 5.598945 1.089961 1.766860 0.000000 16 H 4.862971 4.936943 1.093427 1.759759 1.766827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9259403 3.2772221 2.0169741 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3870349739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.97D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004375 0.000142 0.007611 Rot= 1.000000 -0.000032 0.000049 -0.000024 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700957790 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026440 0.000048654 0.000011326 2 6 -0.000049215 0.000000723 -0.000019491 3 6 0.000021343 0.000003671 0.000005413 4 6 -0.000003066 -0.000005931 -0.000000302 5 1 -0.000008603 0.000004024 -0.000014942 6 1 0.000000148 0.000000927 0.000001042 7 1 0.000002852 0.000001252 -0.000000880 8 1 0.000031353 -0.000012947 0.000029061 9 6 0.000018565 -0.000016246 0.000008790 10 1 -0.000014321 -0.000001462 -0.000000949 11 1 0.000012895 -0.000000937 0.000011451 12 1 -0.000006367 -0.000000413 -0.000002826 13 6 -0.000015423 -0.000024749 -0.000022992 14 1 -0.000000392 0.000003794 -0.000000742 15 1 -0.000001755 0.000002432 -0.000002394 16 1 -0.000014454 -0.000002794 -0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049215 RMS 0.000015633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106554 RMS 0.000025559 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 31 out of 61 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= -6.39D-05 DEPred=-6.45D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.6547D-01 3.7620D-01 Trust test= 9.92D-01 RLast= 1.25D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00317 0.01400 0.01930 0.02925 Eigenvalues --- 0.03016 0.03615 0.03708 0.05878 0.06339 Eigenvalues --- 0.07091 0.07134 0.11257 0.12940 0.14208 Eigenvalues --- 0.14346 0.15602 0.15989 0.16007 0.16028 Eigenvalues --- 0.16089 0.16388 0.19292 0.20636 0.24891 Eigenvalues --- 0.30180 0.31740 0.33608 0.33815 0.34042 Eigenvalues --- 0.34394 0.34645 0.34800 0.34883 0.35040 Eigenvalues --- 0.35510 0.35606 0.37475 0.39696 0.58069 Eigenvalues --- 0.594561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.85695536D-07 EMin= 2.63672508D-03 Quartic linear search produced a step of 0.00789. Iteration 1 RMS(Cart)= 0.00123897 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53134 -0.00007 -0.00000 -0.00009 -0.00009 2.53125 R2 2.04715 -0.00000 -0.00000 -0.00001 -0.00001 2.04714 R3 2.04348 0.00003 -0.00000 0.00007 0.00007 2.04354 R4 2.79660 -0.00004 -0.00000 0.00000 0.00000 2.79660 R5 2.85249 -0.00003 0.00000 -0.00013 -0.00013 2.85236 R6 2.53127 -0.00001 -0.00000 -0.00001 -0.00001 2.53126 R7 2.85237 -0.00000 -0.00000 -0.00001 -0.00001 2.85235 R8 2.04351 0.00001 -0.00000 0.00002 0.00002 2.04352 R9 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R10 2.06624 0.00000 0.00000 0.00005 0.00005 2.06629 R11 2.06631 0.00000 -0.00000 -0.00004 -0.00004 2.06627 R12 2.05970 0.00001 -0.00000 0.00002 0.00002 2.05972 R13 2.06629 -0.00000 -0.00000 0.00001 0.00001 2.06630 R14 2.05973 -0.00000 -0.00000 -0.00001 -0.00001 2.05972 R15 2.06628 0.00001 0.00000 0.00000 0.00001 2.06628 A1 2.11055 0.00002 -0.00000 0.00011 0.00011 2.11066 A2 2.14120 -0.00004 0.00000 -0.00025 -0.00024 2.14095 A3 2.03144 0.00002 -0.00000 0.00014 0.00014 2.03158 A4 2.12281 -0.00011 0.00000 -0.00040 -0.00039 2.12242 A5 2.09173 0.00007 -0.00000 0.00022 0.00022 2.09195 A6 2.06864 0.00004 0.00000 0.00017 0.00018 2.06882 A7 2.12248 0.00001 0.00000 0.00006 0.00006 2.12254 A8 2.06895 -0.00008 0.00000 -0.00027 -0.00027 2.06868 A9 2.09175 0.00007 -0.00000 0.00021 0.00020 2.09196 A10 2.14109 -0.00001 0.00000 -0.00010 -0.00010 2.14099 A11 2.11059 0.00001 -0.00000 0.00005 0.00005 2.11063 A12 2.03151 0.00001 -0.00000 0.00005 0.00005 2.03156 A13 1.94446 0.00001 0.00001 -0.00006 -0.00005 1.94441 A14 1.94447 -0.00002 -0.00000 0.00001 0.00001 1.94448 A15 1.93055 0.00000 -0.00000 0.00004 0.00004 1.93058 A16 1.87037 0.00000 0.00000 -0.00001 -0.00001 1.87036 A17 1.88576 -0.00001 -0.00001 -0.00009 -0.00010 1.88565 A18 1.88560 0.00001 0.00001 0.00011 0.00012 1.88572 A19 1.94450 -0.00000 -0.00000 -0.00006 -0.00007 1.94443 A20 1.93059 0.00000 -0.00000 0.00002 0.00002 1.93061 A21 1.94449 -0.00001 0.00001 -0.00003 -0.00002 1.94447 A22 1.88567 0.00000 0.00001 -0.00005 -0.00004 1.88563 A23 1.87033 0.00000 0.00000 0.00003 0.00003 1.87036 A24 1.88562 0.00001 -0.00002 0.00011 0.00009 1.88571 D1 3.14138 0.00000 0.00006 0.00021 0.00028 -3.14152 D2 -0.00023 0.00000 -0.00011 0.00035 0.00025 0.00002 D3 -0.00034 0.00001 0.00006 0.00037 0.00043 0.00009 D4 3.14124 0.00001 -0.00011 0.00051 0.00040 -3.14155 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00011 -0.00000 0.00017 0.00001 0.00018 0.00008 D7 0.00002 -0.00000 0.00017 -0.00014 0.00003 0.00005 D8 3.14151 0.00000 0.00034 -0.00013 0.00021 -3.14147 D9 2.10034 -0.00001 -0.00015 -0.00252 -0.00266 2.09768 D10 -2.09511 -0.00001 -0.00014 -0.00256 -0.00271 -2.09782 D11 0.00252 -0.00000 -0.00013 -0.00239 -0.00252 -0.00001 D12 -1.04127 -0.00001 -0.00031 -0.00238 -0.00269 -1.04396 D13 1.04646 -0.00001 -0.00031 -0.00243 -0.00274 1.04373 D14 -3.13910 -0.00001 -0.00030 -0.00226 -0.00255 3.14154 D15 0.00012 -0.00001 0.00006 -0.00025 -0.00019 -0.00007 D16 -3.14155 0.00000 0.00007 -0.00011 -0.00005 3.14159 D17 -3.14137 -0.00001 -0.00011 -0.00027 -0.00037 3.14145 D18 0.00015 -0.00000 -0.00010 -0.00013 -0.00023 -0.00008 D19 1.04301 -0.00000 -0.00033 0.00153 0.00119 1.04420 D20 3.14078 0.00000 -0.00032 0.00143 0.00111 -3.14130 D21 -1.04470 0.00000 -0.00034 0.00155 0.00122 -1.04348 D22 -2.09868 0.00000 -0.00017 0.00154 0.00137 -2.09731 D23 -0.00092 0.00000 -0.00015 0.00144 0.00129 0.00037 D24 2.09679 0.00001 -0.00017 0.00157 0.00140 2.09818 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004393 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-1.467555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634960 -1.264551 1.236905 2 6 0 -0.125835 -0.065802 1.549954 3 6 0 1.129772 0.065905 2.322095 4 6 0 1.639028 1.264586 2.635222 5 1 0 1.167083 2.193226 2.344890 6 1 0 2.559056 1.348139 3.201000 7 1 0 -1.554946 -1.348261 0.671082 8 1 0 -0.162894 -2.193109 1.527333 9 6 0 -0.838056 1.190826 1.111850 10 1 0 -1.124326 1.806700 1.968790 11 1 0 -0.202383 1.806720 0.469843 12 1 0 -1.742591 0.945158 0.555552 13 6 0 1.841935 -1.190829 2.759969 14 1 0 2.128389 -1.806462 1.902914 15 1 0 2.746368 -0.945328 3.316511 16 1 0 1.206144 -1.806920 3.401679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339480 0.000000 3 C 2.462118 1.479898 0.000000 4 C 3.677342 2.462210 1.339487 0.000000 5 H 4.053542 2.721538 2.127770 1.081386 0.000000 6 H 4.570072 3.454537 2.111742 1.083300 1.839751 7 H 1.083300 2.111747 3.454478 4.570152 4.770032 8 H 1.081395 2.127750 2.721355 4.053393 4.655874 9 C 2.466934 1.509406 2.569530 2.908959 2.558471 10 H 3.194952 2.163024 2.869869 2.893810 2.354019 11 H 3.195029 2.163062 2.869828 2.893712 2.353853 12 H 2.563961 2.150528 3.484856 3.982763 3.636702 13 C 2.908636 2.569425 1.509401 2.466941 3.475564 14 H 2.893671 2.869844 2.163032 3.194853 4.137264 15 H 3.982467 3.484802 2.150544 2.563997 3.645368 16 H 2.893108 2.869590 2.163055 3.195152 4.137571 6 7 8 9 10 6 H 0.000000 7 H 5.531372 0.000000 8 H 4.769760 1.839767 0.000000 9 C 3.991198 2.674916 3.475555 0.000000 10 H 3.911000 3.438497 4.137355 1.093434 0.000000 11 H 3.910890 3.438580 4.137448 1.093425 1.759779 12 H 5.066059 2.303981 3.645342 1.089956 1.766847 13 C 2.674908 3.990869 2.557986 3.946002 4.290670 14 H 3.438315 3.910795 2.353834 4.290607 4.862040 15 H 2.304001 5.065763 3.636195 4.719298 4.936829 16 H 3.438756 3.910262 2.352993 4.290519 4.532384 11 12 13 14 15 11 H 0.000000 12 H 1.766883 0.000000 13 C 4.290596 4.719186 0.000000 14 H 4.532248 4.936727 1.093437 0.000000 15 H 4.936843 5.598891 1.089958 1.766835 0.000000 16 H 4.861893 4.936537 1.093429 1.759782 1.766885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9257273 3.2777302 2.0171314 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3926578306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.97D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000431 -0.000161 0.000159 Rot= 1.000000 0.000041 -0.000059 0.000029 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) = -234.700957913 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000111 -0.000001090 -0.000001361 2 6 -0.000001327 -0.000003395 -0.000008615 3 6 0.000006997 0.000007837 0.000001317 4 6 -0.000005937 -0.000012932 -0.000002714 5 1 -0.000009234 0.000003750 -0.000002198 6 1 0.000000919 0.000001331 -0.000000426 7 1 -0.000001740 -0.000001148 0.000000909 8 1 -0.000000517 0.000001789 -0.000002064 9 6 0.000004978 0.000002094 0.000014559 10 1 0.000002097 0.000000062 -0.000000564 11 1 0.000001492 0.000000128 -0.000004049 12 1 -0.000000921 -0.000000392 -0.000003285 13 6 0.000004827 -0.000004755 0.000000847 14 1 -0.000004778 0.000002514 0.000000432 15 1 -0.000000317 0.000002458 0.000003302 16 1 0.000003572 0.000001750 0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014559 RMS 0.000004408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027846 RMS 0.000006984 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 31 out of 61 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= -1.23D-07 DEPred=-1.47D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 7.28D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00279 0.00335 0.01411 0.01936 0.02943 Eigenvalues --- 0.03020 0.03615 0.03713 0.05878 0.06339 Eigenvalues --- 0.07105 0.07139 0.11185 0.12843 0.14230 Eigenvalues --- 0.14346 0.15526 0.15985 0.16013 0.16024 Eigenvalues --- 0.16084 0.16475 0.18973 0.20255 0.24899 Eigenvalues --- 0.30694 0.31748 0.33641 0.33941 0.34212 Eigenvalues --- 0.34396 0.34672 0.34880 0.34962 0.35115 Eigenvalues --- 0.35509 0.35605 0.38659 0.39552 0.58301 Eigenvalues --- 0.592871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.91815406D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83920 0.16080 Iteration 1 RMS(Cart)= 0.00031211 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53125 0.00000 0.00001 -0.00002 -0.00001 2.53124 R2 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R3 2.04354 -0.00000 -0.00001 0.00001 -0.00000 2.04354 R4 2.79660 -0.00000 -0.00000 0.00002 0.00002 2.79662 R5 2.85236 -0.00000 0.00002 -0.00004 -0.00002 2.85235 R6 2.53126 -0.00001 0.00000 -0.00003 -0.00002 2.53124 R7 2.85235 0.00000 0.00000 -0.00001 -0.00001 2.85235 R8 2.04352 0.00001 -0.00000 0.00002 0.00002 2.04354 R9 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R10 2.06629 -0.00000 -0.00001 0.00000 -0.00001 2.06628 R11 2.06627 0.00000 0.00001 0.00001 0.00001 2.06629 R12 2.05972 0.00000 -0.00000 0.00001 0.00001 2.05973 R13 2.06630 -0.00000 -0.00000 -0.00001 -0.00001 2.06628 R14 2.05972 0.00000 0.00000 0.00001 0.00001 2.05973 R15 2.06628 -0.00000 -0.00000 0.00001 0.00001 2.06629 A1 2.11066 0.00000 -0.00002 0.00002 0.00000 2.11066 A2 2.14095 0.00000 0.00004 -0.00006 -0.00002 2.14094 A3 2.03158 -0.00000 -0.00002 0.00004 0.00001 2.03159 A4 2.12242 0.00002 0.00006 -0.00002 0.00005 2.12247 A5 2.09195 0.00001 -0.00004 0.00008 0.00004 2.09199 A6 2.06882 -0.00003 -0.00003 -0.00006 -0.00009 2.06873 A7 2.12254 -0.00003 -0.00001 -0.00008 -0.00009 2.12245 A8 2.06868 0.00002 0.00004 0.00001 0.00005 2.06874 A9 2.09196 0.00001 -0.00003 0.00007 0.00004 2.09200 A10 2.14099 -0.00001 0.00002 -0.00007 -0.00005 2.14093 A11 2.11063 0.00000 -0.00001 0.00003 0.00003 2.11066 A12 2.03156 0.00000 -0.00001 0.00004 0.00003 2.03159 A13 1.94441 -0.00000 0.00001 0.00001 0.00002 1.94443 A14 1.94448 -0.00000 -0.00000 -0.00002 -0.00002 1.94445 A15 1.93058 0.00000 -0.00001 0.00002 0.00002 1.93060 A16 1.87036 0.00000 0.00000 -0.00000 0.00000 1.87036 A17 1.88565 0.00000 0.00002 0.00000 0.00002 1.88567 A18 1.88572 -0.00000 -0.00002 -0.00001 -0.00003 1.88568 A19 1.94443 -0.00000 0.00001 -0.00000 0.00001 1.94444 A20 1.93061 -0.00000 -0.00000 -0.00000 -0.00001 1.93060 A21 1.94447 0.00000 0.00000 -0.00002 -0.00001 1.94445 A22 1.88563 0.00000 0.00001 0.00004 0.00005 1.88567 A23 1.87036 0.00000 -0.00000 0.00001 0.00000 1.87036 A24 1.88571 -0.00000 -0.00001 -0.00002 -0.00004 1.88568 D1 -3.14152 -0.00000 -0.00004 -0.00004 -0.00008 3.14158 D2 0.00002 -0.00000 -0.00004 0.00001 -0.00003 -0.00001 D3 0.00009 -0.00000 -0.00007 -0.00001 -0.00008 0.00001 D4 -3.14155 -0.00000 -0.00006 0.00004 -0.00003 -3.14158 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00008 -0.00000 -0.00003 -0.00008 -0.00011 -0.00003 D7 0.00005 -0.00000 -0.00000 -0.00005 -0.00005 -0.00001 D8 -3.14147 -0.00000 -0.00003 -0.00013 -0.00016 3.14155 D9 2.09768 0.00000 0.00043 -0.00024 0.00018 2.09786 D10 -2.09782 0.00000 0.00044 -0.00025 0.00018 -2.09764 D11 -0.00001 -0.00000 0.00041 -0.00027 0.00013 0.00013 D12 -1.04396 0.00000 0.00043 -0.00020 0.00024 -1.04372 D13 1.04373 0.00000 0.00044 -0.00020 0.00024 1.04396 D14 3.14154 -0.00000 0.00041 -0.00022 0.00019 -3.14146 D15 -0.00007 0.00000 0.00003 0.00000 0.00003 -0.00003 D16 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D17 3.14145 0.00000 0.00006 0.00008 0.00014 3.14159 D18 -0.00008 0.00000 0.00004 0.00009 0.00013 0.00005 D19 1.04420 -0.00000 -0.00019 -0.00045 -0.00065 1.04356 D20 -3.14130 0.00000 -0.00018 -0.00041 -0.00058 3.14130 D21 -1.04348 -0.00000 -0.00020 -0.00045 -0.00064 -1.04413 D22 -2.09731 -0.00000 -0.00022 -0.00053 -0.00075 -2.09806 D23 0.00037 -0.00000 -0.00021 -0.00048 -0.00069 -0.00032 D24 2.09818 -0.00000 -0.00022 -0.00053 -0.00075 2.09743 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-9.588491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4799 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3395 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9317 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6675 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4009 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6057 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8599 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.5344 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6128 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.5268 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8603 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.6696 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9304 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4066 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4103 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6143 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1637 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0399 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.0437 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4075 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6158 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4098 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.0384 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1636 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.0434 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0039 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.0011 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0051 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.9977 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 0.0043 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) 180.0071 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 120.1881 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -120.1961 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0003 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -59.8146 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 59.8012 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) -180.0031 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0039 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) -180.0001 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 179.9916 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -0.0046 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 59.8285 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 180.0167 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -59.7873 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -120.1671 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 0.021 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 120.2171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01876192 RMS(Int)= 0.01027146 Iteration 2 RMS(Cart)= 0.00032772 RMS(Int)= 0.01027075 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01027075 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027075 Iteration 1 RMS(Cart)= 0.01136861 RMS(Int)= 0.00622338 Iteration 2 RMS(Cart)= 0.00688929 RMS(Int)= 0.00692640 Iteration 3 RMS(Cart)= 0.00417408 RMS(Int)= 0.00791042 Iteration 4 RMS(Cart)= 0.00252865 RMS(Int)= 0.00864422 Iteration 5 RMS(Cart)= 0.00153172 RMS(Int)= 0.00912651 Iteration 6 RMS(Cart)= 0.00092778 RMS(Int)= 0.00943024 Iteration 7 RMS(Cart)= 0.00056195 RMS(Int)= 0.00961802 Iteration 8 RMS(Cart)= 0.00034036 RMS(Int)= 0.00973307 Iteration 9 RMS(Cart)= 0.00020615 RMS(Int)= 0.00980322 Iteration 10 RMS(Cart)= 0.00012486 RMS(Int)= 0.00984587 Iteration 11 RMS(Cart)= 0.00007562 RMS(Int)= 0.00987177 Iteration 12 RMS(Cart)= 0.00004580 RMS(Int)= 0.00988747 Iteration 13 RMS(Cart)= 0.00002774 RMS(Int)= 0.00989699 Iteration 14 RMS(Cart)= 0.00001680 RMS(Int)= 0.00990276 Iteration 15 RMS(Cart)= 0.00001018 RMS(Int)= 0.00990625 Iteration 16 RMS(Cart)= 0.00000616 RMS(Int)= 0.00990837 Iteration 17 RMS(Cart)= 0.00000373 RMS(Int)= 0.00990965 Iteration 18 RMS(Cart)= 0.00000226 RMS(Int)= 0.00991043 Iteration 19 RMS(Cart)= 0.00000137 RMS(Int)= 0.00991090 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00991118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657292 -1.263245 1.272406 2 6 0 -0.116585 -0.066067 1.534921 3 6 0 1.138964 0.066062 2.307102 4 6 0 1.617121 1.263243 2.671299 5 1 0 1.127851 2.191483 2.409578 6 1 0 2.528024 1.345927 3.251806 7 1 0 -1.586317 -1.345917 0.721364 8 1 0 -0.202987 -2.191492 1.590960 9 6 0 -0.819550 1.190072 1.080752 10 1 0 -1.085588 1.827324 1.928577 11 1 0 -0.185751 1.784323 0.416790 12 1 0 -1.735114 0.944307 0.542794 13 6 0 1.861454 -1.190070 2.729537 14 1 0 2.167741 -1.784469 1.864346 15 1 0 2.754823 -0.944293 3.303595 16 1 0 1.224993 -1.827188 3.349761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339594 0.000000 3 C 2.462557 1.479907 0.000000 4 C 3.676003 2.462550 1.339595 0.000000 5 H 4.051548 2.722164 2.127919 1.081440 0.000000 6 H 4.568593 3.454762 2.111873 1.083314 1.839782 7 H 1.083314 2.111872 3.454766 4.568586 4.767596 8 H 1.081440 2.127918 2.722176 4.051557 4.653142 9 C 2.466135 1.509409 2.569651 2.910766 2.561439 10 H 3.188356 2.163068 2.862509 2.859101 2.294185 11 H 3.200328 2.163087 2.877598 2.933374 2.421267 12 H 2.562678 2.150537 3.484884 3.983683 3.638254 13 C 2.910785 2.569655 1.509407 2.466137 3.474974 14 H 2.933067 2.877424 2.163071 3.200453 4.145702 15 H 3.983716 3.484892 2.150539 2.562690 3.644091 16 H 2.859447 2.862695 2.163085 3.188234 4.128329 6 7 8 9 10 6 H 0.000000 7 H 5.529644 0.000000 8 H 4.767616 1.839782 0.000000 9 C 3.992996 2.673636 3.474973 0.000000 10 H 3.878256 3.431844 4.128420 1.093469 0.000000 11 H 3.948935 3.442782 4.145609 1.093472 1.759846 12 H 5.066990 2.301989 3.644077 1.089980 1.766917 13 C 2.673642 3.993016 2.561468 3.946055 4.293164 14 H 3.442997 3.948631 2.420900 4.287869 4.861412 15 H 2.302006 5.067023 3.638305 4.719395 4.931662 16 H 3.431639 3.878603 2.294608 4.293299 4.551265 11 12 13 14 15 11 H 0.000000 12 H 1.766926 0.000000 13 C 4.287990 4.719397 0.000000 14 H 4.513382 4.942165 1.093470 0.000000 15 H 4.942263 5.598961 1.089980 1.766917 0.000000 16 H 4.861639 4.931783 1.093472 1.759845 1.766922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9284455 3.2735464 2.0177598 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3785240340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.10D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002613 0.000057 -0.004130 Rot= 1.000000 -0.000013 0.000014 -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) = -234.700785278 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809794 -0.000064296 -0.000964869 2 6 -0.001482372 0.000042359 0.001943464 3 6 -0.001066675 -0.000041252 0.002200575 4 6 0.000499219 0.000065274 -0.001159505 5 1 0.000181699 -0.000005655 -0.000254558 6 1 -0.000057257 -0.000017259 0.000050909 7 1 -0.000018948 0.000016681 0.000073644 8 1 0.000147271 0.000002716 -0.000275108 9 6 0.000541631 0.000091555 -0.000769261 10 1 -0.000128615 -0.000180451 -0.000122799 11 1 0.000118006 0.000170352 0.000088353 12 1 0.000008908 0.000013356 0.000024405 13 6 0.000446330 -0.000094058 -0.000829848 14 1 -0.000133897 -0.000169645 -0.000066460 15 1 -0.000027095 -0.000010868 0.000003317 16 1 0.000162002 0.000181193 0.000057741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200575 RMS 0.000601646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299309 RMS 0.000317908 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00335 0.01413 0.01939 0.02943 Eigenvalues --- 0.03020 0.03614 0.03713 0.05878 0.06339 Eigenvalues --- 0.07106 0.07139 0.11185 0.12844 0.14229 Eigenvalues --- 0.14346 0.15526 0.15985 0.16013 0.16024 Eigenvalues --- 0.16084 0.16475 0.18981 0.20244 0.24884 Eigenvalues --- 0.30688 0.31746 0.33642 0.33938 0.34206 Eigenvalues --- 0.34397 0.34670 0.34879 0.34958 0.35108 Eigenvalues --- 0.35509 0.35605 0.38630 0.39519 0.58300 Eigenvalues --- 0.592801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27912561D-04 EMin= 2.78821243D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02578271 RMS(Int)= 0.00038324 Iteration 2 RMS(Cart)= 0.00045293 RMS(Int)= 0.00001982 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001982 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53147 -0.00011 0.00000 -0.00033 -0.00033 2.53114 R2 2.04717 -0.00002 0.00000 -0.00003 -0.00003 2.04714 R3 2.04363 -0.00002 0.00000 -0.00009 -0.00009 2.04354 R4 2.79662 -0.00000 0.00000 0.00042 0.00042 2.79703 R5 2.85237 0.00006 0.00000 -0.00014 -0.00014 2.85222 R6 2.53147 -0.00011 0.00000 -0.00036 -0.00036 2.53111 R7 2.85237 0.00006 0.00000 -0.00006 -0.00006 2.85230 R8 2.04363 -0.00003 0.00000 -0.00004 -0.00004 2.04359 R9 2.04717 -0.00002 0.00000 -0.00003 -0.00003 2.04714 R10 2.06636 -0.00017 0.00000 0.00007 0.00007 2.06642 R11 2.06636 0.00011 0.00000 -0.00019 -0.00019 2.06618 R12 2.05976 -0.00002 0.00000 0.00003 0.00003 2.05979 R13 2.06636 0.00011 0.00000 -0.00029 -0.00029 2.06607 R14 2.05976 -0.00002 0.00000 0.00000 0.00000 2.05977 R15 2.06636 -0.00017 0.00000 0.00010 0.00010 2.06646 A1 2.11067 -0.00002 0.00000 -0.00011 -0.00011 2.11057 A2 2.14100 0.00001 0.00000 -0.00011 -0.00011 2.14089 A3 2.03152 0.00001 0.00000 0.00021 0.00021 2.03173 A4 2.12290 -0.00013 0.00000 -0.00022 -0.00028 2.12262 A5 2.09069 0.00026 0.00000 0.00154 0.00148 2.09216 A6 2.06896 -0.00010 0.00000 -0.00063 -0.00069 2.06827 A7 2.12289 -0.00012 0.00000 -0.00056 -0.00063 2.12227 A8 2.06897 -0.00011 0.00000 -0.00032 -0.00038 2.06859 A9 2.09069 0.00026 0.00000 0.00157 0.00151 2.09220 A10 2.14100 0.00002 0.00000 -0.00021 -0.00021 2.14078 A11 2.11067 -0.00002 0.00000 -0.00001 -0.00001 2.11066 A12 2.03152 0.00001 0.00000 0.00023 0.00023 2.03174 A13 1.94443 -0.00003 0.00000 0.00068 0.00068 1.94511 A14 1.94446 0.00007 0.00000 -0.00064 -0.00064 1.94381 A15 1.93057 0.00001 0.00000 0.00026 0.00026 1.93083 A16 1.87036 -0.00002 0.00000 -0.00014 -0.00014 1.87022 A17 1.88569 -0.00008 0.00000 -0.00183 -0.00183 1.88385 A18 1.88570 0.00006 0.00000 0.00166 0.00166 1.88735 A19 1.94444 0.00007 0.00000 -0.00060 -0.00060 1.94384 A20 1.93057 0.00000 0.00000 0.00018 0.00018 1.93075 A21 1.94446 -0.00004 0.00000 0.00049 0.00049 1.94495 A22 1.88569 0.00006 0.00000 0.00198 0.00198 1.88766 A23 1.87036 -0.00002 0.00000 -0.00010 -0.00010 1.87026 A24 1.88569 -0.00008 0.00000 -0.00196 -0.00196 1.88373 D1 3.12220 0.00035 0.00000 0.00807 0.00808 3.13028 D2 0.01937 -0.00048 0.00000 -0.01326 -0.01327 0.00610 D3 -0.01937 0.00014 0.00000 0.00751 0.00752 -0.01186 D4 -3.12221 -0.00068 0.00000 -0.01382 -0.01383 -3.13604 D5 -3.03688 -0.00130 0.00000 0.00000 0.00001 -3.03687 D6 0.06640 -0.00048 0.00000 0.02085 0.02084 0.08724 D7 0.06642 -0.00048 0.00000 0.02112 0.02112 0.08754 D8 -3.11349 0.00034 0.00000 0.04197 0.04195 -3.07154 D9 2.07908 0.00024 0.00000 -0.02020 -0.02019 2.05889 D10 -2.11641 0.00024 0.00000 -0.02035 -0.02035 -2.13676 D11 -0.01865 0.00036 0.00000 -0.01851 -0.01851 -0.03716 D12 -1.02494 -0.00056 0.00000 -0.04088 -0.04089 -1.06583 D13 1.06275 -0.00056 0.00000 -0.04104 -0.04104 1.02171 D14 -3.12268 -0.00044 0.00000 -0.03919 -0.03920 3.12131 D15 -0.01942 0.00014 0.00000 0.00764 0.00764 -0.01177 D16 3.12223 0.00035 0.00000 0.00831 0.00831 3.13054 D17 -3.12222 -0.00068 0.00000 -0.01342 -0.01343 -3.13565 D18 0.01942 -0.00048 0.00000 -0.01275 -0.01276 0.00666 D19 1.06234 -0.00056 0.00000 -0.04291 -0.04292 1.01943 D20 -3.12310 -0.00044 0.00000 -0.04069 -0.04070 3.11938 D21 -1.02535 -0.00055 0.00000 -0.04272 -0.04272 -1.06807 D22 -2.11684 0.00024 0.00000 -0.02250 -0.02250 -2.13934 D23 -0.01911 0.00036 0.00000 -0.02029 -0.02028 -0.03938 D24 2.07865 0.00024 0.00000 -0.02231 -0.02230 2.05634 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.080441 0.001800 NO RMS Displacement 0.025787 0.001200 NO Predicted change in Energy=-6.503866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665641 -1.263266 1.286293 2 6 0 -0.125308 -0.066128 1.548868 3 6 0 1.130399 0.065866 2.321236 4 6 0 1.607809 1.263177 2.685293 5 1 0 1.114196 2.190671 2.429227 6 1 0 2.522719 1.346755 3.259309 7 1 0 -1.590755 -1.346354 0.728801 8 1 0 -0.214569 -2.191015 1.610683 9 6 0 -0.812773 1.189937 1.071609 10 1 0 -1.110085 1.826146 1.909818 11 1 0 -0.155633 1.785375 0.432012 12 1 0 -1.709140 0.944395 0.502114 13 6 0 1.866894 -1.189960 2.719593 14 1 0 2.139540 -1.786454 1.844835 15 1 0 2.780341 -0.943951 3.261027 16 1 0 1.253791 -1.825195 3.364869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339420 0.000000 3 C 2.462409 1.480127 0.000000 4 C 3.675417 2.462155 1.339407 0.000000 5 H 4.050160 2.721129 2.127609 1.081420 0.000000 6 H 4.568440 3.454547 2.111685 1.083301 1.839882 7 H 1.083298 2.111640 3.454691 4.568186 4.766419 8 H 1.081395 2.127660 2.721643 4.050592 4.651323 9 C 2.466970 1.509332 2.569246 2.910079 2.560822 10 H 3.182889 2.163509 2.878823 2.881882 2.313027 11 H 3.206886 2.162487 2.860028 2.908555 2.401167 12 H 2.564681 2.150668 3.484824 3.983722 3.638433 13 C 2.910920 2.569526 1.509374 2.467019 3.475562 14 H 2.907703 2.859485 2.162501 3.207702 4.148538 15 H 3.984512 3.484947 2.150638 2.564705 3.646064 16 H 2.884522 2.879947 2.163448 3.182011 4.125784 6 7 8 9 10 6 H 0.000000 7 H 5.529645 0.000000 8 H 4.767236 1.839852 0.000000 9 C 3.992009 2.674985 3.475527 0.000000 10 H 3.904896 3.419152 4.126623 1.093504 0.000000 11 H 3.919129 3.457656 4.147821 1.093373 1.759703 12 H 5.066819 2.304980 3.646020 1.089995 1.765781 13 C 2.675131 3.992874 2.562085 3.944664 4.314514 14 H 3.458983 3.918458 2.400068 4.262972 4.859544 15 H 2.305148 5.067601 3.639821 4.717785 4.963327 16 H 3.417980 3.907632 2.316695 4.315177 4.586652 11 12 13 14 15 11 H 0.000000 12 H 1.767921 0.000000 13 C 4.263363 4.718124 0.000000 14 H 4.474578 4.906401 1.093317 0.000000 15 H 4.906373 5.597579 1.089981 1.768061 0.000000 16 H 4.860488 4.964369 1.093526 1.759703 1.765709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9253151 3.2742832 2.0187019 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3835531276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004479 0.000140 0.007525 Rot= 1.000000 -0.000031 0.000026 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700849608 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527397 -0.000025880 -0.000796326 2 6 -0.000503875 0.000074839 0.000837971 3 6 -0.000520140 -0.000084845 0.000839625 4 6 0.000501142 0.000055407 -0.000833692 5 1 0.000017207 -0.000003015 0.000007008 6 1 -0.000000458 0.000007071 0.000004444 7 1 0.000000996 -0.000011355 -0.000005434 8 1 0.000006516 -0.000016852 0.000008924 9 6 -0.000026045 0.000054829 -0.000061666 10 1 -0.000003093 -0.000009398 0.000002394 11 1 -0.000000830 -0.000004557 0.000012481 12 1 0.000008373 -0.000010409 0.000014719 13 6 -0.000007867 -0.000026466 0.000001298 14 1 0.000014239 -0.000004609 -0.000007551 15 1 -0.000001248 0.000003126 -0.000011379 16 1 -0.000012314 0.000002112 -0.000012817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839625 RMS 0.000282004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815088 RMS 0.000165025 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 32 out of 61 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= -6.43D-05 DEPred=-6.50D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 9.6547D-01 3.8439D-01 Trust test= 9.89D-01 RLast= 1.28D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00334 0.01388 0.01937 0.02940 Eigenvalues --- 0.03023 0.03613 0.03712 0.05877 0.06339 Eigenvalues --- 0.07106 0.07137 0.11185 0.12844 0.14227 Eigenvalues --- 0.14350 0.15526 0.15985 0.16013 0.16024 Eigenvalues --- 0.16084 0.16475 0.18980 0.20252 0.24895 Eigenvalues --- 0.30695 0.31738 0.33641 0.33939 0.34210 Eigenvalues --- 0.34396 0.34669 0.34879 0.34960 0.35113 Eigenvalues --- 0.35509 0.35605 0.38650 0.39542 0.58306 Eigenvalues --- 0.592791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94418313D-07 EMin= 2.88035094D-03 Quartic linear search produced a step of 0.00603. Iteration 1 RMS(Cart)= 0.00099043 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53114 -0.00001 -0.00000 0.00001 0.00001 2.53114 R2 2.04714 0.00000 -0.00000 0.00001 0.00001 2.04715 R3 2.04354 0.00002 -0.00000 0.00004 0.00003 2.04358 R4 2.79703 -0.00002 0.00000 -0.00008 -0.00007 2.79696 R5 2.85222 0.00005 -0.00000 0.00017 0.00017 2.85239 R6 2.53111 0.00001 -0.00000 0.00002 0.00001 2.53113 R7 2.85230 0.00001 -0.00000 0.00009 0.00009 2.85239 R8 2.04359 -0.00001 -0.00000 -0.00003 -0.00003 2.04356 R9 2.04714 0.00000 -0.00000 0.00001 0.00001 2.04715 R10 2.06642 -0.00000 0.00000 -0.00000 -0.00000 2.06642 R11 2.06618 -0.00001 -0.00000 -0.00004 -0.00004 2.06613 R12 2.05979 -0.00001 0.00000 -0.00005 -0.00005 2.05975 R13 2.06607 0.00001 -0.00000 0.00005 0.00004 2.06611 R14 2.05977 -0.00001 0.00000 -0.00002 -0.00002 2.05975 R15 2.06646 -0.00000 0.00000 -0.00004 -0.00004 2.06643 A1 2.11057 0.00001 -0.00000 0.00010 0.00010 2.11066 A2 2.14089 -0.00001 -0.00000 0.00002 0.00002 2.14091 A3 2.03173 -0.00001 0.00000 -0.00012 -0.00012 2.03161 A4 2.12262 -0.00009 -0.00000 -0.00021 -0.00022 2.12241 A5 2.09216 0.00003 0.00001 0.00002 0.00003 2.09219 A6 2.06827 0.00006 -0.00000 0.00020 0.00019 2.06846 A7 2.12227 0.00006 -0.00000 0.00021 0.00020 2.12247 A8 2.06859 -0.00008 -0.00000 -0.00020 -0.00021 2.06838 A9 2.09220 0.00003 0.00001 0.00001 0.00002 2.09221 A10 2.14078 0.00002 -0.00000 0.00011 0.00011 2.14089 A11 2.11066 -0.00000 -0.00000 0.00002 0.00001 2.11067 A12 2.03174 -0.00001 0.00000 -0.00012 -0.00012 2.03162 A13 1.94511 -0.00001 0.00000 -0.00012 -0.00011 1.94500 A14 1.94381 0.00000 -0.00000 0.00004 0.00003 1.94385 A15 1.93083 -0.00002 0.00000 -0.00014 -0.00014 1.93069 A16 1.87022 0.00001 -0.00000 0.00007 0.00007 1.87029 A17 1.88385 0.00001 -0.00001 -0.00000 -0.00001 1.88384 A18 1.88735 0.00001 0.00001 0.00017 0.00018 1.88753 A19 1.94384 0.00001 -0.00000 -0.00007 -0.00007 1.94377 A20 1.93075 -0.00000 0.00000 -0.00005 -0.00005 1.93070 A21 1.94495 -0.00001 0.00000 0.00001 0.00001 1.94496 A22 1.88766 -0.00001 0.00001 -0.00011 -0.00010 1.88756 A23 1.87026 0.00000 -0.00000 0.00005 0.00005 1.87032 A24 1.88373 0.00002 -0.00001 0.00017 0.00016 1.88389 D1 3.13028 0.00016 0.00005 0.00031 0.00036 3.13064 D2 0.00610 -0.00015 -0.00008 0.00005 -0.00003 0.00606 D3 -0.01186 0.00016 0.00005 0.00030 0.00035 -0.01151 D4 -3.13604 -0.00015 -0.00008 0.00004 -0.00005 -3.13608 D5 -3.03687 -0.00082 0.00000 0.00000 -0.00000 -3.03687 D6 0.08724 -0.00051 0.00013 0.00051 0.00063 0.08787 D7 0.08754 -0.00051 0.00013 0.00026 0.00039 0.08793 D8 -3.07154 -0.00021 0.00025 0.00077 0.00103 -3.07051 D9 2.05889 0.00014 -0.00012 -0.00035 -0.00048 2.05841 D10 -2.13676 0.00014 -0.00012 -0.00032 -0.00044 -2.13720 D11 -0.03716 0.00015 -0.00011 -0.00018 -0.00029 -0.03745 D12 -1.06583 -0.00015 -0.00025 -0.00061 -0.00086 -1.06669 D13 1.02171 -0.00015 -0.00025 -0.00058 -0.00082 1.02088 D14 3.12131 -0.00014 -0.00024 -0.00044 -0.00067 3.12064 D15 -0.01177 0.00015 0.00005 0.00018 0.00022 -0.01155 D16 3.13054 0.00015 0.00005 0.00006 0.00011 3.13065 D17 -3.13565 -0.00016 -0.00008 -0.00034 -0.00042 -3.13607 D18 0.00666 -0.00016 -0.00008 -0.00046 -0.00054 0.00613 D19 1.01943 -0.00014 -0.00026 0.00199 0.00173 1.02116 D20 3.11938 -0.00015 -0.00025 0.00177 0.00152 3.12091 D21 -1.06807 -0.00014 -0.00026 0.00196 0.00170 -1.06637 D22 -2.13934 0.00016 -0.00014 0.00249 0.00236 -2.13698 D23 -0.03938 0.00015 -0.00012 0.00227 0.00215 -0.03723 D24 2.05634 0.00016 -0.00013 0.00246 0.00233 2.05867 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003772 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-1.014230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665803 -1.263216 1.287134 2 6 0 -0.125518 -0.065962 1.549299 3 6 0 1.130235 0.066020 2.321521 4 6 0 1.608034 1.263227 2.685436 5 1 0 1.114653 2.190882 2.429567 6 1 0 2.523076 1.346605 3.259281 7 1 0 -1.590789 -1.346650 0.729469 8 1 0 -0.214818 -2.190853 1.612028 9 6 0 -0.812847 1.189992 1.071268 10 1 0 -1.110736 1.826280 1.909212 11 1 0 -0.155400 1.785351 0.431950 12 1 0 -1.708865 0.944081 0.501431 13 6 0 1.866850 -1.190004 2.719206 14 1 0 2.140893 -1.785185 1.843962 15 1 0 2.779563 -0.944203 3.261952 16 1 0 1.253258 -1.826363 3.362873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339423 0.000000 3 C 2.462230 1.480088 0.000000 4 C 3.675390 2.462265 1.339414 0.000000 5 H 4.050428 2.721441 2.127665 1.081406 0.000000 6 H 4.568312 3.454625 2.111705 1.083306 1.839806 7 H 1.083305 2.111705 3.454596 4.568339 4.766957 8 H 1.081413 2.127692 2.721401 4.050390 4.651394 9 C 2.467073 1.509422 2.569438 2.910595 2.561642 10 H 3.182755 2.163509 2.879317 2.882925 2.314316 11 H 3.207118 2.162572 2.859971 2.908695 2.401658 12 H 2.564658 2.150628 3.484854 3.984162 3.639296 13 C 2.910416 2.569375 1.509421 2.467077 3.475642 14 H 2.908616 2.859925 2.162510 3.206997 4.147917 15 H 3.983996 3.484822 2.150638 2.564683 3.646033 16 H 2.882468 2.879078 2.163484 3.182822 4.126564 6 7 8 9 10 6 H 0.000000 7 H 5.529688 0.000000 8 H 4.766877 1.839806 0.000000 9 C 3.992532 2.675177 3.475655 0.000000 10 H 3.906067 3.419025 4.126542 1.093503 0.000000 11 H 3.919251 3.458075 4.148049 1.093351 1.759728 12 H 5.067257 2.305079 3.646014 1.089971 1.765752 13 C 2.675201 3.992350 2.561423 3.944725 4.315099 14 H 3.457933 3.919165 2.401611 4.263017 4.860044 15 H 2.305124 5.067091 3.639053 4.717976 4.963860 16 H 3.419195 3.905579 2.313776 4.314933 4.587309 11 12 13 14 15 11 H 0.000000 12 H 1.767998 0.000000 13 C 4.263071 4.717901 0.000000 14 H 4.473865 4.906314 1.093340 0.000000 15 H 4.906464 5.597507 1.089970 1.768006 0.000000 16 H 4.859949 4.963606 1.093506 1.759739 1.765786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9250694 3.2742697 2.0186937 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3816901890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000361 -0.000106 0.000270 Rot= 1.000000 0.000032 -0.000037 0.000022 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) = -234.700849693 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505384 -0.000039650 -0.000806078 2 6 -0.000512896 0.000087794 0.000792824 3 6 -0.000476775 -0.000095926 0.000822812 4 6 0.000491398 0.000043769 -0.000816100 5 1 -0.000004784 0.000002381 -0.000003241 6 1 -0.000000529 0.000000222 0.000000157 7 1 0.000000172 0.000000200 -0.000001241 8 1 0.000001738 0.000000388 0.000001896 9 6 0.000000041 0.000001772 0.000000027 10 1 0.000000752 0.000000985 0.000002061 11 1 0.000001355 -0.000003187 0.000003865 12 1 -0.000001075 -0.000002011 0.000000548 13 6 -0.000004551 0.000004616 0.000002631 14 1 -0.000003783 -0.000001746 -0.000002187 15 1 0.000000480 0.000000272 0.000001064 16 1 0.000003073 0.000000120 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822812 RMS 0.000274970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811301 RMS 0.000162893 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 32 out of 61 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= -8.46D-08 DEPred=-1.01D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 5.38D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00306 0.00352 0.01441 0.01943 0.02929 Eigenvalues --- 0.03015 0.03613 0.03711 0.05876 0.06346 Eigenvalues --- 0.07098 0.07133 0.11227 0.12874 0.14260 Eigenvalues --- 0.14312 0.15502 0.15972 0.16010 0.16025 Eigenvalues --- 0.16088 0.16487 0.19005 0.20201 0.24881 Eigenvalues --- 0.30740 0.31731 0.33641 0.33942 0.34312 Eigenvalues --- 0.34357 0.34688 0.34878 0.34946 0.35101 Eigenvalues --- 0.35510 0.35606 0.38439 0.39911 0.58488 Eigenvalues --- 0.589891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.98544052D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79345 0.20655 Iteration 1 RMS(Cart)= 0.00022704 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53114 -0.00001 -0.00000 -0.00002 -0.00002 2.53112 R2 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 R3 2.04358 0.00000 -0.00001 0.00001 0.00000 2.04358 R4 2.79696 0.00000 0.00002 0.00001 0.00003 2.79699 R5 2.85239 -0.00000 -0.00004 0.00002 -0.00002 2.85238 R6 2.53113 -0.00001 -0.00000 -0.00001 -0.00001 2.53111 R7 2.85239 -0.00000 -0.00002 -0.00000 -0.00002 2.85237 R8 2.04356 0.00000 0.00001 0.00000 0.00001 2.04357 R9 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 R10 2.06642 0.00000 0.00000 0.00001 0.00001 2.06643 R11 2.06613 -0.00000 0.00001 -0.00002 -0.00001 2.06613 R12 2.05975 0.00000 0.00001 -0.00001 0.00000 2.05975 R13 2.06611 0.00000 -0.00001 0.00001 0.00000 2.06611 R14 2.05975 0.00000 0.00000 -0.00000 0.00000 2.05975 R15 2.06643 -0.00000 0.00001 -0.00000 0.00000 2.06643 A1 2.11066 0.00000 -0.00002 0.00002 0.00000 2.11067 A2 2.14091 -0.00000 -0.00000 -0.00002 -0.00002 2.14089 A3 2.03161 0.00000 0.00002 -0.00000 0.00002 2.03163 A4 2.12241 0.00000 0.00004 -0.00004 0.00000 2.12241 A5 2.09219 0.00001 -0.00001 0.00003 0.00003 2.09222 A6 2.06846 -0.00001 -0.00004 0.00001 -0.00003 2.06844 A7 2.12247 -0.00002 -0.00004 -0.00001 -0.00005 2.12242 A8 2.06838 0.00000 0.00004 -0.00005 -0.00000 2.06838 A9 2.09221 0.00002 -0.00000 0.00005 0.00005 2.09226 A10 2.14089 -0.00000 -0.00002 -0.00001 -0.00003 2.14086 A11 2.11067 0.00000 -0.00000 0.00002 0.00001 2.11069 A12 2.03162 0.00000 0.00002 -0.00001 0.00002 2.03164 A13 1.94500 -0.00000 0.00002 -0.00004 -0.00001 1.94499 A14 1.94385 -0.00000 -0.00001 -0.00001 -0.00002 1.94383 A15 1.93069 -0.00000 0.00003 -0.00002 0.00001 1.93070 A16 1.87029 0.00000 -0.00001 0.00001 -0.00001 1.87028 A17 1.88384 0.00000 0.00000 0.00001 0.00001 1.88385 A18 1.88753 0.00000 -0.00004 0.00006 0.00002 1.88756 A19 1.94377 -0.00000 0.00001 -0.00001 0.00000 1.94378 A20 1.93070 0.00000 0.00001 0.00000 0.00001 1.93072 A21 1.94496 0.00000 -0.00000 -0.00000 -0.00001 1.94496 A22 1.88756 0.00000 0.00002 0.00000 0.00002 1.88758 A23 1.87032 -0.00000 -0.00001 -0.00001 -0.00002 1.87030 A24 1.88389 -0.00000 -0.00003 0.00002 -0.00001 1.88388 D1 3.13064 0.00015 -0.00008 0.00007 -0.00000 3.13063 D2 0.00606 -0.00015 0.00001 0.00010 0.00011 0.00617 D3 -0.01151 0.00015 -0.00007 0.00003 -0.00005 -0.01156 D4 -3.13608 -0.00015 0.00001 0.00006 0.00007 -3.13602 D5 -3.03687 -0.00081 0.00000 0.00000 -0.00000 -3.03687 D6 0.08787 -0.00052 -0.00013 0.00004 -0.00009 0.08778 D7 0.08793 -0.00052 -0.00008 -0.00003 -0.00011 0.08782 D8 -3.07051 -0.00022 -0.00021 0.00001 -0.00020 -3.07071 D9 2.05841 0.00015 0.00010 -0.00023 -0.00013 2.05828 D10 -2.13720 0.00014 0.00009 -0.00025 -0.00016 -2.13737 D11 -0.03745 0.00014 0.00006 -0.00020 -0.00014 -0.03759 D12 -1.06669 -0.00014 0.00018 -0.00020 -0.00002 -1.06671 D13 1.02088 -0.00015 0.00017 -0.00022 -0.00005 1.02083 D14 3.12064 -0.00014 0.00014 -0.00017 -0.00003 3.12061 D15 -0.01155 0.00015 -0.00005 0.00001 -0.00004 -0.01159 D16 3.13065 0.00015 -0.00002 -0.00002 -0.00004 3.13061 D17 -3.13607 -0.00015 0.00009 -0.00003 0.00005 -3.13601 D18 0.00613 -0.00015 0.00011 -0.00006 0.00005 0.00618 D19 1.02116 -0.00015 -0.00036 -0.00011 -0.00046 1.02069 D20 3.12091 -0.00015 -0.00031 -0.00011 -0.00043 3.12048 D21 -1.06637 -0.00015 -0.00035 -0.00009 -0.00044 -1.06681 D22 -2.13698 0.00014 -0.00049 -0.00006 -0.00055 -2.13753 D23 -0.03723 0.00014 -0.00044 -0.00007 -0.00051 -0.03775 D24 2.05867 0.00014 -0.00048 -0.00004 -0.00052 2.05815 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.702665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4801 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3394 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9321 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6652 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6049 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8738 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.5142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6086 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.5095 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8748 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.664 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9328 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4033 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4404 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3742 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6203 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1596 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9361 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1477 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.3699 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6212 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4383 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.1492 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1612 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9388 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.3724 -DE/DX = 0.0002 ! ! D2 D(7,1,2,9) 0.3474 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) -0.6595 -DE/DX = 0.0001 ! ! D4 D(8,1,2,9) -179.6844 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -173.9999 -DE/DX = -0.0008 ! ! D6 D(1,2,3,13) 5.0348 -DE/DX = -0.0005 ! ! D7 D(9,2,3,4) 5.0379 -DE/DX = -0.0005 ! ! D8 D(9,2,3,13) -175.9274 -DE/DX = -0.0002 ! ! D9 D(1,2,9,10) 117.9382 -DE/DX = 0.0001 ! ! D10 D(1,2,9,11) -122.4528 -DE/DX = 0.0001 ! ! D11 D(1,2,9,12) -2.1456 -DE/DX = 0.0001 ! ! D12 D(3,2,9,10) -61.1167 -DE/DX = -0.0001 ! ! D13 D(3,2,9,11) 58.4923 -DE/DX = -0.0001 ! ! D14 D(3,2,9,12) 178.7994 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) -0.6617 -DE/DX = 0.0001 ! ! D16 D(2,3,4,6) 179.3728 -DE/DX = 0.0001 ! ! D17 D(13,3,4,5) -179.6834 -DE/DX = -0.0001 ! ! D18 D(13,3,4,6) 0.3511 -DE/DX = -0.0002 ! ! D19 D(2,3,13,14) 58.5079 -DE/DX = -0.0001 ! ! D20 D(2,3,13,15) 178.8148 -DE/DX = -0.0001 ! ! D21 D(2,3,13,16) -61.0987 -DE/DX = -0.0001 ! ! D22 D(4,3,13,14) -122.4402 -DE/DX = 0.0001 ! ! D23 D(4,3,13,15) -2.1334 -DE/DX = 0.0001 ! ! D24 D(4,3,13,16) 117.9532 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01876280 RMS(Int)= 0.01027068 Iteration 2 RMS(Cart)= 0.00032757 RMS(Int)= 0.01026997 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.01026997 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01026997 Iteration 1 RMS(Cart)= 0.01136811 RMS(Int)= 0.00622169 Iteration 2 RMS(Cart)= 0.00688762 RMS(Int)= 0.00692444 Iteration 3 RMS(Cart)= 0.00417173 RMS(Int)= 0.00790796 Iteration 4 RMS(Cart)= 0.00252624 RMS(Int)= 0.00864110 Iteration 5 RMS(Cart)= 0.00152959 RMS(Int)= 0.00912275 Iteration 6 RMS(Cart)= 0.00092606 RMS(Int)= 0.00942592 Iteration 7 RMS(Cart)= 0.00056064 RMS(Int)= 0.00961328 Iteration 8 RMS(Cart)= 0.00033940 RMS(Int)= 0.00972800 Iteration 9 RMS(Cart)= 0.00020546 RMS(Int)= 0.00979792 Iteration 10 RMS(Cart)= 0.00012438 RMS(Int)= 0.00984041 Iteration 11 RMS(Cart)= 0.00007530 RMS(Int)= 0.00986619 Iteration 12 RMS(Cart)= 0.00004558 RMS(Int)= 0.00988182 Iteration 13 RMS(Cart)= 0.00002759 RMS(Int)= 0.00989129 Iteration 14 RMS(Cart)= 0.00001670 RMS(Int)= 0.00989702 Iteration 15 RMS(Cart)= 0.00001011 RMS(Int)= 0.00990049 Iteration 16 RMS(Cart)= 0.00000612 RMS(Int)= 0.00990260 Iteration 17 RMS(Cart)= 0.00000371 RMS(Int)= 0.00990387 Iteration 18 RMS(Cart)= 0.00000224 RMS(Int)= 0.00990464 Iteration 19 RMS(Cart)= 0.00000136 RMS(Int)= 0.00990511 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00990539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688131 -1.259223 1.322552 2 6 0 -0.116265 -0.066556 1.534342 3 6 0 1.139391 0.066588 2.306551 4 6 0 1.586399 1.259237 2.721405 5 1 0 1.075957 2.185178 2.494179 6 1 0 2.492339 1.340473 3.309838 7 1 0 -1.621987 -1.340459 0.779510 8 1 0 -0.255054 -2.185175 1.675561 9 6 0 -0.795106 1.187649 1.039869 10 1 0 -1.073096 1.844912 1.868463 11 1 0 -0.139736 1.761359 0.378931 12 1 0 -1.702201 0.941088 0.488083 13 6 0 1.886895 -1.187661 2.689239 14 1 0 2.180891 -1.761379 1.806123 15 1 0 2.788663 -0.941175 3.249720 16 1 0 1.272828 -1.844855 3.311221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339530 0.000000 3 C 2.462898 1.480104 0.000000 4 C 3.670548 2.462907 1.339526 0.000000 5 H 4.043343 2.722680 2.127828 1.081457 0.000000 6 H 4.563235 3.454987 2.111832 1.083319 1.839828 7 H 1.083319 2.111823 3.454974 4.563235 4.759107 8 H 1.081461 2.127852 2.722694 4.043354 4.641305 9 C 2.465469 1.509423 2.569735 2.916205 2.571178 10 H 3.175196 2.163532 2.872187 2.853671 2.264007 11 H 3.211709 2.162591 2.867775 2.952770 2.476248 12 H 2.562429 2.150626 3.485143 3.987961 3.645592 13 C 2.916113 2.569692 1.509421 2.465491 3.474437 14 H 2.952505 2.867615 2.162548 3.211741 4.155672 15 H 3.987885 3.485124 2.150639 2.562493 3.643939 16 H 2.853617 2.872146 2.163511 3.175153 4.116732 6 7 8 9 10 6 H 0.000000 7 H 5.524276 0.000000 8 H 4.759120 1.839825 0.000000 9 C 3.997925 2.672610 3.474435 0.000000 10 H 3.878704 3.410819 4.116795 1.093545 0.000000 11 H 3.961714 3.461040 4.155680 1.093386 1.759786 12 H 5.071091 2.301482 3.643879 1.089991 1.765820 13 C 2.672670 3.997832 2.571094 3.944065 4.316447 14 H 3.461162 3.961437 2.475980 4.259162 4.857741 15 H 2.301595 5.071015 3.645507 4.717916 4.958158 16 H 3.410795 3.878650 2.263984 4.316418 4.604268 11 12 13 14 15 11 H 0.000000 12 H 1.768065 0.000000 13 C 4.259281 4.717867 0.000000 14 H 4.453298 4.911105 1.093380 0.000000 15 H 4.911277 5.597982 1.089990 1.768076 0.000000 16 H 4.857822 4.958062 1.093546 1.759792 1.765836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9309539 3.2624252 2.0213832 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3488360200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.55D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002555 0.000048 -0.004099 Rot= 1.000000 -0.000007 0.000006 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) = -234.700464532 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427681 -0.000249413 -0.001674907 2 6 -0.002274192 0.000311549 0.002580199 3 6 -0.001276220 -0.000315489 0.003194607 4 6 0.000852001 0.000250697 -0.002031534 5 1 0.000165524 0.000030858 -0.000249926 6 1 -0.000060851 -0.000030377 0.000038007 7 1 -0.000006207 0.000029463 0.000071941 8 1 0.000146720 -0.000028290 -0.000259220 9 6 0.000623453 0.000146135 -0.000750088 10 1 -0.000097167 -0.000167459 -0.000120842 11 1 0.000106026 0.000179357 0.000092796 12 1 0.000009714 0.000022748 0.000021819 13 6 0.000386392 -0.000143026 -0.000893014 14 1 -0.000129095 -0.000181822 -0.000053512 15 1 -0.000023612 -0.000021778 0.000002293 16 1 0.000149835 0.000166846 0.000031381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194607 RMS 0.000866319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002086346 RMS 0.000467819 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00352 0.01443 0.01948 0.02929 Eigenvalues --- 0.03015 0.03613 0.03711 0.05876 0.06346 Eigenvalues --- 0.07098 0.07133 0.11227 0.12874 0.14258 Eigenvalues --- 0.14312 0.15501 0.15972 0.16011 0.16025 Eigenvalues --- 0.16088 0.16487 0.19007 0.20184 0.24856 Eigenvalues --- 0.30732 0.31729 0.33641 0.33939 0.34308 Eigenvalues --- 0.34357 0.34686 0.34877 0.34941 0.35093 Eigenvalues --- 0.35509 0.35606 0.38412 0.39862 0.58487 Eigenvalues --- 0.589831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28962945D-04 EMin= 3.06181305D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02510341 RMS(Int)= 0.00034007 Iteration 2 RMS(Cart)= 0.00041570 RMS(Int)= 0.00002257 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002257 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000448 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53135 -0.00015 0.00000 -0.00061 -0.00061 2.53074 R2 2.04718 -0.00003 0.00000 -0.00000 -0.00000 2.04717 R3 2.04367 -0.00000 0.00000 -0.00000 -0.00000 2.04366 R4 2.79699 0.00005 0.00000 0.00114 0.00114 2.79813 R5 2.85240 0.00011 0.00000 0.00009 0.00009 2.85249 R6 2.53134 -0.00015 0.00000 -0.00055 -0.00055 2.53079 R7 2.85239 0.00011 0.00000 -0.00000 -0.00000 2.85239 R8 2.04366 0.00000 0.00000 -0.00001 -0.00001 2.04365 R9 2.04718 -0.00003 0.00000 -0.00001 -0.00001 2.04716 R10 2.06650 -0.00017 0.00000 0.00006 0.00006 2.06656 R11 2.06620 0.00010 0.00000 -0.00030 -0.00030 2.06590 R12 2.05978 -0.00002 0.00000 -0.00001 -0.00001 2.05978 R13 2.06619 0.00010 0.00000 -0.00019 -0.00019 2.06600 R14 2.05978 -0.00002 0.00000 0.00002 0.00002 2.05980 R15 2.06650 -0.00017 0.00000 0.00002 0.00002 2.06652 A1 2.11068 -0.00003 0.00000 -0.00004 -0.00004 2.11064 A2 2.14095 0.00002 0.00000 -0.00015 -0.00015 2.14080 A3 2.03155 0.00001 0.00000 0.00019 0.00019 2.03174 A4 2.12323 -0.00025 0.00000 -0.00085 -0.00092 2.12231 A5 2.08981 0.00058 0.00000 0.00300 0.00293 2.09274 A6 2.06883 -0.00028 0.00000 -0.00112 -0.00119 2.06765 A7 2.12325 -0.00025 0.00000 -0.00079 -0.00086 2.12238 A8 2.06878 -0.00028 0.00000 -0.00131 -0.00138 2.06740 A9 2.08985 0.00058 0.00000 0.00315 0.00308 2.09293 A10 2.14092 0.00002 0.00000 -0.00015 -0.00015 2.14078 A11 2.11070 -0.00003 0.00000 -0.00004 -0.00004 2.11066 A12 2.03156 0.00001 0.00000 0.00019 0.00019 2.03175 A13 1.94499 -0.00005 0.00000 0.00033 0.00033 1.94532 A14 1.94383 0.00008 0.00000 -0.00074 -0.00074 1.94309 A15 1.93066 0.00002 0.00000 0.00032 0.00032 1.93098 A16 1.87028 -0.00004 0.00000 -0.00028 -0.00028 1.87000 A17 1.88387 -0.00007 0.00000 -0.00163 -0.00163 1.88223 A18 1.88757 0.00005 0.00000 0.00201 0.00201 1.88958 A19 1.94378 0.00008 0.00000 -0.00075 -0.00075 1.94303 A20 1.93068 0.00002 0.00000 0.00044 0.00044 1.93113 A21 1.94496 -0.00005 0.00000 0.00048 0.00048 1.94544 A22 1.88759 0.00005 0.00000 0.00180 0.00180 1.88940 A23 1.87030 -0.00004 0.00000 -0.00036 -0.00036 1.86994 A24 1.88389 -0.00007 0.00000 -0.00163 -0.00163 1.88226 D1 3.11126 0.00050 0.00000 0.00892 0.00894 3.12019 D2 0.02553 -0.00062 0.00000 -0.01303 -0.01305 0.01249 D3 -0.03093 0.00030 0.00000 0.00816 0.00818 -0.02276 D4 -3.11666 -0.00081 0.00000 -0.01379 -0.01380 -3.13046 D5 -2.93216 -0.00209 0.00000 0.00000 0.00001 -2.93215 D6 0.15419 -0.00096 0.00000 0.02208 0.02206 0.17625 D7 0.15422 -0.00096 0.00000 0.02183 0.02181 0.17603 D8 -3.04262 0.00017 0.00000 0.04391 0.04387 -2.99876 D9 2.03952 0.00040 0.00000 -0.01732 -0.01730 2.02221 D10 -2.15612 0.00038 0.00000 -0.01795 -0.01794 -2.17406 D11 -0.05635 0.00051 0.00000 -0.01569 -0.01567 -0.07202 D12 -1.04795 -0.00068 0.00000 -0.03859 -0.03860 -1.08655 D13 1.03960 -0.00070 0.00000 -0.03923 -0.03924 1.00036 D14 3.13937 -0.00057 0.00000 -0.03696 -0.03697 3.10240 D15 -0.03096 0.00030 0.00000 0.00813 0.00814 -0.02282 D16 3.11123 0.00050 0.00000 0.00865 0.00867 3.11990 D17 -3.11665 -0.00081 0.00000 -0.01408 -0.01409 -3.13075 D18 0.02554 -0.00062 0.00000 -0.01355 -0.01356 0.01198 D19 1.03946 -0.00070 0.00000 -0.03947 -0.03948 0.99998 D20 3.13925 -0.00057 0.00000 -0.03739 -0.03740 3.10184 D21 -1.04805 -0.00067 0.00000 -0.03883 -0.03884 -1.08689 D22 -2.15629 0.00038 0.00000 -0.01795 -0.01793 -2.17423 D23 -0.05651 0.00051 0.00000 -0.01587 -0.01586 -0.07237 D24 2.03938 0.00040 0.00000 -0.01731 -0.01730 2.02209 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.077245 0.001800 NO RMS Displacement 0.025115 0.001200 NO Predicted change in Energy=-6.555368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696552 -1.259193 1.337673 2 6 0 -0.125498 -0.066392 1.548863 3 6 0 1.130640 0.066523 2.321482 4 6 0 1.576847 1.259317 2.735838 5 1 0 1.061880 2.184127 2.514308 6 1 0 2.486944 1.341973 3.317606 7 1 0 -1.626140 -1.341928 0.787584 8 1 0 -0.266611 -2.183970 1.697523 9 6 0 -0.787514 1.187258 1.030597 10 1 0 -1.094025 1.845239 1.848537 11 1 0 -0.109454 1.760452 0.392761 12 1 0 -1.676116 0.940397 0.449635 13 6 0 1.891585 -1.187281 2.678253 14 1 0 2.154554 -1.760487 1.785202 15 1 0 2.811270 -0.940805 3.208843 16 1 0 1.299978 -1.845229 3.320882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339208 0.000000 3 C 2.462526 1.480705 0.000000 4 C 3.669618 2.462598 1.339235 0.000000 5 H 4.041411 2.721541 2.127477 1.081452 0.000000 6 H 4.562987 3.454967 2.111540 1.083312 1.839923 7 H 1.083317 2.111508 3.454911 4.563035 4.758161 8 H 1.081460 2.127475 2.721462 4.041369 4.638135 9 C 2.467325 1.509471 2.569386 2.916032 2.572043 10 H 3.171192 2.163835 2.887325 2.874746 2.281672 11 H 3.218042 2.161987 2.850823 2.929975 2.460180 12 H 2.566389 2.150894 3.485018 3.988760 3.647789 13 C 2.915610 2.569151 1.509419 2.467431 3.475871 14 H 2.929229 2.850342 2.161934 3.218178 4.157584 15 H 3.988416 3.484930 2.150962 2.566724 3.648005 16 H 2.874490 2.887264 2.163855 3.171299 4.116183 6 7 8 9 10 6 H 0.000000 7 H 5.524654 0.000000 8 H 4.758048 1.839930 0.000000 9 C 3.997052 2.675656 3.475818 0.000000 10 H 3.903176 3.401000 4.116059 1.093578 0.000000 11 H 3.933336 3.475771 4.157592 1.093230 1.759503 12 H 5.071252 2.307751 3.647684 1.089987 1.764793 13 C 2.675883 3.996615 2.571582 3.940911 4.335720 14 H 3.476206 3.932439 2.459485 4.232540 4.853713 15 H 2.308266 5.070898 3.647314 4.714304 4.986362 16 H 3.401052 3.902957 2.281281 4.335782 4.638815 11 12 13 14 15 11 H 0.000000 12 H 1.769225 0.000000 13 C 4.232819 4.714048 0.000000 14 H 4.411534 4.873658 1.093278 0.000000 15 H 4.874191 5.593638 1.089999 1.769155 0.000000 16 H 4.854001 4.986072 1.093557 1.759486 1.764805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9233928 3.2636129 2.0233445 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3479110860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.68D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004836 0.000141 0.007952 Rot= 1.000000 -0.000009 0.000004 0.000018 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700529859 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000145 -0.000201451 -0.001585126 2 6 -0.001040516 0.000381572 0.001571963 3 6 -0.000937209 -0.000345393 0.001616390 4 6 0.000945790 0.000161824 -0.001606226 5 1 -0.000016236 0.000004524 -0.000005888 6 1 0.000008421 0.000002925 -0.000002792 7 1 -0.000005408 -0.000003036 0.000006332 8 1 0.000008347 -0.000002859 0.000004378 9 6 0.000035219 0.000002741 0.000042220 10 1 -0.000003146 -0.000003886 -0.000009428 11 1 0.000009174 0.000010876 -0.000015876 12 1 -0.000001976 0.000003496 -0.000009509 13 6 0.000005037 -0.000030071 -0.000028835 14 1 -0.000005179 0.000009450 0.000004919 15 1 -0.000001876 0.000006080 0.000007790 16 1 -0.000000587 0.000003208 0.000009687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616390 RMS 0.000547157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592455 RMS 0.000319970 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 33 out of 61 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= -6.53D-05 DEPred=-6.56D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 9.6547D-01 3.6201D-01 Trust test= 9.97D-01 RLast= 1.21D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00352 0.01434 0.01945 0.02933 Eigenvalues --- 0.03013 0.03614 0.03710 0.05876 0.06347 Eigenvalues --- 0.07098 0.07133 0.11228 0.12874 0.14261 Eigenvalues --- 0.14312 0.15501 0.15973 0.16011 0.16025 Eigenvalues --- 0.16088 0.16488 0.19006 0.20173 0.24875 Eigenvalues --- 0.30734 0.31731 0.33632 0.33940 0.34310 Eigenvalues --- 0.34359 0.34686 0.34876 0.34945 0.35098 Eigenvalues --- 0.35510 0.35606 0.38412 0.39891 0.58482 Eigenvalues --- 0.589871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.01991050D-08 EMin= 3.08970833D-03 Quartic linear search produced a step of 0.01278. Iteration 1 RMS(Cart)= 0.00039818 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53074 0.00001 -0.00001 0.00000 -0.00001 2.53073 R2 2.04717 0.00000 -0.00000 0.00000 0.00000 2.04718 R3 2.04366 0.00001 -0.00000 0.00002 0.00002 2.04368 R4 2.79813 -0.00002 0.00001 -0.00000 0.00001 2.79814 R5 2.85249 -0.00001 0.00000 -0.00004 -0.00004 2.85244 R6 2.53079 -0.00004 -0.00001 -0.00006 -0.00007 2.53072 R7 2.85239 0.00001 -0.00000 -0.00000 -0.00000 2.85239 R8 2.04365 0.00001 -0.00000 0.00003 0.00003 2.04367 R9 2.04716 0.00001 -0.00000 0.00002 0.00002 2.04718 R10 2.06656 -0.00001 0.00000 -0.00002 -0.00002 2.06654 R11 2.06590 0.00002 -0.00000 0.00006 0.00005 2.06596 R12 2.05978 0.00001 -0.00000 0.00003 0.00003 2.05980 R13 2.06600 -0.00001 -0.00000 -0.00003 -0.00003 2.06597 R14 2.05980 0.00000 0.00000 0.00002 0.00002 2.05982 R15 2.06652 0.00000 0.00000 0.00001 0.00001 2.06654 A1 2.11064 0.00001 -0.00000 0.00007 0.00007 2.11071 A2 2.14080 -0.00001 -0.00000 -0.00011 -0.00011 2.14069 A3 2.03174 0.00000 0.00000 0.00004 0.00004 2.03178 A4 2.12231 -0.00002 -0.00001 -0.00005 -0.00006 2.12225 A5 2.09274 0.00009 0.00004 0.00020 0.00023 2.09298 A6 2.06765 -0.00006 -0.00002 -0.00015 -0.00017 2.06748 A7 2.12238 -0.00005 -0.00001 -0.00010 -0.00011 2.12227 A8 2.06740 0.00000 -0.00002 0.00002 -0.00000 2.06740 A9 2.09293 0.00006 0.00004 0.00008 0.00012 2.09305 A10 2.14078 -0.00002 -0.00000 -0.00012 -0.00012 2.14065 A11 2.11066 0.00001 -0.00000 0.00007 0.00007 2.11073 A12 2.03175 0.00001 0.00000 0.00005 0.00005 2.03180 A13 1.94532 0.00001 0.00000 0.00008 0.00008 1.94540 A14 1.94309 0.00000 -0.00001 0.00002 0.00001 1.94310 A15 1.93098 0.00000 0.00000 0.00002 0.00002 1.93101 A16 1.87000 -0.00000 -0.00000 0.00003 0.00002 1.87002 A17 1.88223 -0.00000 -0.00002 -0.00003 -0.00005 1.88218 A18 1.88958 -0.00001 0.00003 -0.00012 -0.00010 1.88949 A19 1.94303 -0.00000 -0.00001 -0.00001 -0.00002 1.94301 A20 1.93113 -0.00001 0.00001 -0.00006 -0.00006 1.93107 A21 1.94544 -0.00000 0.00001 -0.00001 -0.00000 1.94543 A22 1.88940 0.00001 0.00002 0.00005 0.00007 1.88947 A23 1.86994 0.00001 -0.00000 0.00009 0.00009 1.87003 A24 1.88226 -0.00000 -0.00002 -0.00005 -0.00007 1.88219 D1 3.12019 0.00029 0.00011 -0.00015 -0.00004 3.12016 D2 0.01249 -0.00030 -0.00017 -0.00022 -0.00039 0.01210 D3 -0.02276 0.00030 0.00010 0.00010 0.00021 -0.02255 D4 -3.13046 -0.00030 -0.00018 0.00003 -0.00015 -3.13061 D5 -2.93215 -0.00159 0.00000 0.00000 -0.00000 -2.93215 D6 0.17625 -0.00101 0.00028 -0.00005 0.00023 0.17648 D7 0.17603 -0.00100 0.00028 0.00008 0.00036 0.17639 D8 -2.99876 -0.00042 0.00056 0.00003 0.00059 -2.99817 D9 2.02221 0.00028 -0.00022 -0.00011 -0.00033 2.02189 D10 -2.17406 0.00029 -0.00023 -0.00001 -0.00024 -2.17430 D11 -0.07202 0.00028 -0.00020 -0.00014 -0.00034 -0.07236 D12 -1.08655 -0.00029 -0.00049 -0.00018 -0.00067 -1.08722 D13 1.00036 -0.00029 -0.00050 -0.00008 -0.00058 0.99978 D14 3.10240 -0.00029 -0.00047 -0.00021 -0.00068 3.10172 D15 -0.02282 0.00030 0.00010 0.00016 0.00027 -0.02255 D16 3.11990 0.00030 0.00011 0.00021 0.00032 3.12023 D17 -3.13075 -0.00029 -0.00018 0.00022 0.00004 -3.13071 D18 0.01198 -0.00029 -0.00017 0.00027 0.00009 0.01207 D19 0.99998 -0.00029 -0.00050 0.00027 -0.00023 0.99975 D20 3.10184 -0.00028 -0.00048 0.00028 -0.00020 3.10164 D21 -1.08689 -0.00029 -0.00050 0.00017 -0.00032 -1.08721 D22 -2.17423 0.00029 -0.00023 0.00022 -0.00001 -2.17424 D23 -0.07237 0.00029 -0.00020 0.00023 0.00002 -0.07234 D24 2.02209 0.00028 -0.00022 0.00012 -0.00010 2.02199 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-4.045404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3392 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4807 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3392 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9307 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6591 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4102 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5994 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9054 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 118.4676 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 121.6036 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.4533 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.9158 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.6574 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9319 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4106 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4586 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.3309 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6371 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1431 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.844 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2651 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.3274 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6456 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4653 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.2545 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1397 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8457 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.7739 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 0.7154 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -1.3038 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) -179.3623 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) -167.9998 -DE/DX = -0.0016 ! ! D6 D(1,2,3,13) 10.0984 -DE/DX = -0.001 ! ! D7 D(9,2,3,4) 10.0857 -DE/DX = -0.001 ! ! D8 D(9,2,3,13) -171.816 -DE/DX = -0.0004 ! ! D9 D(1,2,9,10) 115.8642 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -124.5646 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) -4.1267 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -62.2547 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 57.3164 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) 177.7544 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -1.3075 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 178.7571 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) -179.3785 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 0.6862 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 57.2946 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) 177.7224 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -62.2743 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -124.5741 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) -4.1462 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 115.857 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01876690 RMS(Int)= 0.01027052 Iteration 2 RMS(Cart)= 0.00032738 RMS(Int)= 0.01026982 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.01026982 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01026982 Iteration 1 RMS(Cart)= 0.01137017 RMS(Int)= 0.00622067 Iteration 2 RMS(Cart)= 0.00688800 RMS(Int)= 0.00692321 Iteration 3 RMS(Cart)= 0.00417095 RMS(Int)= 0.00790640 Iteration 4 RMS(Cart)= 0.00252498 RMS(Int)= 0.00863907 Iteration 5 RMS(Cart)= 0.00152829 RMS(Int)= 0.00912023 Iteration 6 RMS(Cart)= 0.00092492 RMS(Int)= 0.00942299 Iteration 7 RMS(Cart)= 0.00055973 RMS(Int)= 0.00961001 Iteration 8 RMS(Cart)= 0.00033871 RMS(Int)= 0.00972449 Iteration 9 RMS(Cart)= 0.00020496 RMS(Int)= 0.00979422 Iteration 10 RMS(Cart)= 0.00012403 RMS(Int)= 0.00983658 Iteration 11 RMS(Cart)= 0.00007505 RMS(Int)= 0.00986227 Iteration 12 RMS(Cart)= 0.00004541 RMS(Int)= 0.00987784 Iteration 13 RMS(Cart)= 0.00002748 RMS(Int)= 0.00988727 Iteration 14 RMS(Cart)= 0.00001663 RMS(Int)= 0.00989298 Iteration 15 RMS(Cart)= 0.00001006 RMS(Int)= 0.00989643 Iteration 16 RMS(Cart)= 0.00000609 RMS(Int)= 0.00989852 Iteration 17 RMS(Cart)= 0.00000368 RMS(Int)= 0.00989979 Iteration 18 RMS(Cart)= 0.00000223 RMS(Int)= 0.00990055 Iteration 19 RMS(Cart)= 0.00000135 RMS(Int)= 0.00990102 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00990130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719027 -1.252614 1.373158 2 6 0 -0.116512 -0.067376 1.534331 3 6 0 1.139519 0.067409 2.306813 4 6 0 1.555210 1.252639 2.771788 5 1 0 1.023063 2.174257 2.579153 6 1 0 2.456526 1.332142 3.367540 7 1 0 -1.657344 -1.332104 0.837574 8 1 0 -0.307092 -2.174245 1.761213 9 6 0 -0.770268 1.183388 0.998924 10 1 0 -1.057352 1.862126 1.806927 11 1 0 -0.094175 1.734629 0.339886 12 1 0 -1.669830 0.935609 0.435419 13 6 0 1.912202 -1.183394 2.648608 14 1 0 2.195263 -1.734515 1.747803 15 1 0 2.820999 -0.935767 3.197181 16 1 0 1.320603 -1.862185 3.269267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339324 0.000000 3 C 2.463405 1.480712 0.000000 4 C 3.661230 2.463410 1.339317 0.000000 5 H 4.028988 2.723087 2.127567 1.081512 0.000000 6 H 4.554411 3.455406 2.111682 1.083334 1.839981 7 H 1.083332 2.111675 3.455393 4.554402 4.744708 8 H 1.081518 2.127603 2.723118 4.029014 4.620368 9 C 2.465113 1.509459 2.569682 2.925011 2.587466 10 H 3.162945 2.163900 2.880475 2.850949 2.240956 11 H 3.222066 2.162040 2.858395 2.977739 2.540828 12 H 2.563533 2.150903 3.485445 3.994998 3.658076 13 C 2.924882 2.569590 1.509428 2.465131 3.474078 14 H 2.977529 2.858186 2.161948 3.222002 4.164576 15 H 3.994901 3.485418 2.150928 2.563650 3.645104 16 H 2.850772 2.880389 2.163895 3.163013 4.105807 6 7 8 9 10 6 H 0.000000 7 H 5.515692 0.000000 8 H 4.744746 1.839971 0.000000 9 C 4.005580 2.672197 3.474092 0.000000 10 H 3.881203 3.391569 4.105760 1.093605 0.000000 11 H 3.979291 3.477937 4.164708 1.093297 1.759595 12 H 5.077538 2.303130 3.644994 1.090020 1.764822 13 C 2.672278 4.005449 2.587377 3.939386 4.336112 14 H 3.477958 3.979075 2.540733 4.227216 4.849621 15 H 2.303318 5.077438 3.657974 4.713846 4.980222 16 H 3.391710 3.881016 2.240759 4.336094 4.654417 11 12 13 14 15 11 H 0.000000 12 H 1.769251 0.000000 13 C 4.227364 4.713739 0.000000 14 H 4.388475 4.877588 1.093301 0.000000 15 H 4.877846 5.594365 1.090028 1.769248 0.000000 16 H 4.849736 4.980064 1.093601 1.759597 1.764832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9319822 3.2446115 2.0282065 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2987832159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.33D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002366 0.000019 -0.003915 Rot= 1.000000 -0.000005 -0.000003 0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.699945289 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002013284 -0.000520183 -0.002325101 2 6 -0.003054067 0.000773443 0.003180672 3 6 -0.001462486 -0.000770396 0.004141723 4 6 0.001170081 0.000521632 -0.002843826 5 1 0.000141600 0.000063685 -0.000233579 6 1 -0.000062006 -0.000039385 0.000019482 7 1 0.000010674 0.000038443 0.000062033 8 1 0.000142114 -0.000056626 -0.000232752 9 6 0.000711670 0.000187846 -0.000741098 10 1 -0.000052692 -0.000153544 -0.000112124 11 1 0.000085408 0.000186532 0.000082905 12 1 0.000010771 0.000032043 0.000013021 13 6 0.000357168 -0.000197609 -0.000971662 14 1 -0.000112282 -0.000188709 -0.000034927 15 1 -0.000020981 -0.000029470 -0.000001329 16 1 0.000121743 0.000152297 -0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141723 RMS 0.001135912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815241 RMS 0.000617232 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00309 0.00352 0.01436 0.01952 0.02933 Eigenvalues --- 0.03013 0.03614 0.03710 0.05876 0.06347 Eigenvalues --- 0.07098 0.07133 0.11227 0.12874 0.14258 Eigenvalues --- 0.14311 0.15499 0.15973 0.16011 0.16025 Eigenvalues --- 0.16088 0.16487 0.18998 0.20149 0.24840 Eigenvalues --- 0.30723 0.31726 0.33632 0.33937 0.34305 Eigenvalues --- 0.34359 0.34683 0.34875 0.34938 0.35088 Eigenvalues --- 0.35510 0.35606 0.38378 0.39830 0.58481 Eigenvalues --- 0.589811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33068794D-04 EMin= 3.09015333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02448585 RMS(Int)= 0.00028824 Iteration 2 RMS(Cart)= 0.00037728 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002726 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000659 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000720 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000760 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53096 -0.00020 0.00000 -0.00075 -0.00075 2.53021 R2 2.04720 -0.00004 0.00000 -0.00001 -0.00001 2.04719 R3 2.04377 0.00002 0.00000 0.00003 0.00003 2.04380 R4 2.79814 0.00011 0.00000 0.00177 0.00177 2.79991 R5 2.85246 0.00015 0.00000 0.00010 0.00010 2.85257 R6 2.53094 -0.00019 0.00000 -0.00074 -0.00074 2.53020 R7 2.85241 0.00017 0.00000 0.00003 0.00003 2.85244 R8 2.04376 0.00003 0.00000 0.00003 0.00003 2.04379 R9 2.04720 -0.00004 0.00000 -0.00001 -0.00001 2.04720 R10 2.06661 -0.00016 0.00000 -0.00001 -0.00001 2.06660 R11 2.06603 0.00010 0.00000 -0.00021 -0.00021 2.06583 R12 2.05984 -0.00002 0.00000 0.00005 0.00005 2.05989 R13 2.06604 0.00009 0.00000 -0.00021 -0.00021 2.06583 R14 2.05985 -0.00002 0.00000 0.00007 0.00007 2.05992 R15 2.06661 -0.00016 0.00000 -0.00001 -0.00001 2.06660 A1 2.11072 -0.00004 0.00000 -0.00007 -0.00007 2.11065 A2 2.14076 0.00003 0.00000 -0.00021 -0.00021 2.14054 A3 2.03170 0.00002 0.00000 0.00029 0.00029 2.03199 A4 2.12344 -0.00037 0.00000 -0.00116 -0.00125 2.12219 A5 2.08951 0.00091 0.00000 0.00444 0.00437 2.09388 A6 2.06804 -0.00045 0.00000 -0.00183 -0.00191 2.06613 A7 2.12346 -0.00038 0.00000 -0.00121 -0.00129 2.12217 A8 2.06796 -0.00044 0.00000 -0.00182 -0.00190 2.06605 A9 2.08958 0.00090 0.00000 0.00447 0.00439 2.09398 A10 2.14071 0.00003 0.00000 -0.00022 -0.00022 2.14049 A11 2.11074 -0.00004 0.00000 -0.00007 -0.00007 2.11067 A12 2.03173 0.00002 0.00000 0.00030 0.00030 2.03202 A13 1.94540 -0.00007 0.00000 0.00036 0.00036 1.94576 A14 1.94311 0.00010 0.00000 -0.00081 -0.00081 1.94230 A15 1.93097 0.00004 0.00000 0.00061 0.00061 1.93158 A16 1.87002 -0.00005 0.00000 -0.00047 -0.00047 1.86956 A17 1.88220 -0.00005 0.00000 -0.00145 -0.00145 1.88075 A18 1.88950 0.00003 0.00000 0.00174 0.00174 1.89124 A19 1.94301 0.00011 0.00000 -0.00085 -0.00085 1.94217 A20 1.93104 0.00004 0.00000 0.00065 0.00065 1.93169 A21 1.94543 -0.00007 0.00000 0.00046 0.00046 1.94589 A22 1.88948 0.00003 0.00000 0.00170 0.00170 1.89118 A23 1.87003 -0.00006 0.00000 -0.00050 -0.00050 1.86952 A24 1.88221 -0.00005 0.00000 -0.00148 -0.00148 1.88073 D1 3.10079 0.00065 0.00000 0.00959 0.00962 3.11040 D2 0.03144 -0.00074 0.00000 -0.01409 -0.01411 0.01733 D3 -0.04192 0.00045 0.00000 0.00929 0.00931 -0.03261 D4 -3.11126 -0.00093 0.00000 -0.01439 -0.01441 -3.12568 D5 -2.82744 -0.00282 0.00000 0.00000 0.00001 -2.82743 D6 0.24287 -0.00139 0.00000 0.02363 0.02360 0.26647 D7 0.24277 -0.00139 0.00000 0.02365 0.02362 0.26639 D8 -2.97011 0.00003 0.00000 0.04728 0.04721 -2.92290 D9 2.00315 0.00057 0.00000 -0.01077 -0.01075 1.99240 D10 -2.19303 0.00052 0.00000 -0.01166 -0.01164 -2.20467 D11 -0.09110 0.00065 0.00000 -0.00959 -0.00957 -0.10067 D12 -1.06848 -0.00078 0.00000 -0.03371 -0.03373 -1.10222 D13 1.01852 -0.00082 0.00000 -0.03461 -0.03463 0.98389 D14 3.12046 -0.00070 0.00000 -0.03254 -0.03256 3.08790 D15 -0.04192 0.00045 0.00000 0.00929 0.00931 -0.03261 D16 3.10086 0.00064 0.00000 0.00984 0.00987 3.11072 D17 -3.11136 -0.00093 0.00000 -0.01438 -0.01440 -3.12576 D18 0.03142 -0.00074 0.00000 -0.01382 -0.01384 0.01757 D19 1.01849 -0.00082 0.00000 -0.03496 -0.03498 0.98351 D20 3.12038 -0.00069 0.00000 -0.03293 -0.03295 3.08743 D21 -1.06848 -0.00078 0.00000 -0.03406 -0.03408 -1.10256 D22 -2.19297 0.00052 0.00000 -0.01203 -0.01201 -2.20498 D23 -0.09108 0.00065 0.00000 -0.01000 -0.00998 -0.10106 D24 2.00325 0.00056 0.00000 -0.01113 -0.01111 1.99214 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.072212 0.001800 NO RMS Displacement 0.024503 0.001200 NO Predicted change in Energy=-6.764996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728106 -1.252595 1.389396 2 6 0 -0.126641 -0.067177 1.549884 3 6 0 1.130196 0.067184 2.322924 4 6 0 1.544691 1.252610 2.787335 5 1 0 1.007129 2.172421 2.601105 6 1 0 2.450707 1.334314 3.375608 7 1 0 -1.661948 -1.334213 0.846368 8 1 0 -0.319484 -2.172451 1.785135 9 6 0 -0.761353 1.182479 0.989410 10 1 0 -1.071538 1.865599 1.785081 11 1 0 -0.063641 1.729301 0.349690 12 1 0 -1.644732 0.934640 0.400836 13 6 0 1.916658 -1.182464 2.636427 14 1 0 2.172479 -1.729291 1.725053 15 1 0 2.840692 -0.934771 3.158968 16 1 0 1.346676 -1.865586 3.272368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338930 0.000000 3 C 2.463042 1.481648 0.000000 4 C 3.660040 2.463021 1.338925 0.000000 5 H 4.026166 2.721451 2.127100 1.081530 0.000000 6 H 4.554338 3.455455 2.111283 1.083331 1.840162 7 H 1.083328 2.111275 3.455458 4.554288 4.743369 8 H 1.081534 2.127137 2.721535 4.026239 4.615585 9 C 2.467930 1.509513 2.569066 2.924943 2.589416 10 H 3.161906 2.164202 2.893304 2.867913 2.254084 11 H 3.227105 2.161427 2.842804 2.959068 2.532148 12 H 2.569329 2.151406 3.485273 3.996111 3.661373 13 C 2.924856 2.568951 1.509446 2.467938 3.476168 14 H 2.958598 2.842404 2.161279 3.227119 4.165197 15 H 3.996088 3.485245 2.151437 2.569506 3.650726 16 H 2.868111 2.893422 2.164234 3.161901 4.107479 6 7 8 9 10 6 H 0.000000 7 H 5.516523 0.000000 8 H 4.743519 1.840145 0.000000 9 C 4.004289 2.676802 3.476202 0.000000 10 H 3.901058 3.386526 4.107485 1.093599 0.000000 11 H 3.954004 3.490901 4.165289 1.093188 1.759199 12 H 5.077562 2.312247 3.650559 1.090047 1.763908 13 C 2.676896 4.004217 2.589421 3.934128 4.352562 14 H 3.491049 3.953606 2.531775 4.198446 4.842571 15 H 2.312524 5.077542 3.661418 4.707914 5.003517 16 H 3.386578 3.901237 2.254355 4.352744 4.688446 11 12 13 14 15 11 H 0.000000 12 H 1.770297 0.000000 13 C 4.198706 4.707812 0.000000 14 H 4.342087 4.839544 1.093191 0.000000 15 H 4.839883 5.587577 1.090064 1.770278 0.000000 16 H 4.842960 5.003547 1.093598 1.759180 1.763906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9201681 3.2456572 2.0313354 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2904188891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.53D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.005200 0.000179 0.008557 Rot= 1.000000 -0.000020 0.000010 0.000020 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.700013609 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467469 -0.000365848 -0.002233567 2 6 -0.001573844 0.000762028 0.002200332 3 6 -0.001270093 -0.000744422 0.002378389 4 6 0.001345884 0.000366569 -0.002326068 5 1 -0.000019380 0.000010686 -0.000007109 6 1 0.000002457 0.000007656 0.000004752 7 1 -0.000000402 -0.000009074 -0.000011081 8 1 0.000014521 -0.000005966 0.000013983 9 6 0.000039588 0.000017448 0.000017718 10 1 0.000001281 -0.000001423 -0.000004609 11 1 0.000012609 -0.000000426 0.000008346 12 1 -0.000003531 -0.000006556 -0.000001363 13 6 0.000003648 -0.000044268 -0.000036457 14 1 -0.000010232 -0.000002520 -0.000003741 15 1 -0.000007542 0.000010177 0.000003730 16 1 -0.000002434 0.000005940 -0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378389 RMS 0.000795339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296206 RMS 0.000461540 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 34 out of 61 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= -6.83D-05 DEPred=-6.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 9.6547D-01 3.3078D-01 Trust test= 1.01D+00 RLast= 1.10D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00353 0.01421 0.01947 0.02931 Eigenvalues --- 0.03020 0.03611 0.03712 0.05874 0.06349 Eigenvalues --- 0.07095 0.07134 0.11228 0.12874 0.14271 Eigenvalues --- 0.14311 0.15499 0.15974 0.16011 0.16025 Eigenvalues --- 0.16088 0.16488 0.18986 0.20047 0.24865 Eigenvalues --- 0.30735 0.31728 0.33624 0.33937 0.34309 Eigenvalues --- 0.34359 0.34685 0.34875 0.34943 0.35095 Eigenvalues --- 0.35512 0.35606 0.38363 0.39868 0.58475 Eigenvalues --- 0.589721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18878048D-07 EMin= 3.09951774D-03 Quartic linear search produced a step of 0.02665. Iteration 1 RMS(Cart)= 0.00071588 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53021 -0.00006 -0.00002 -0.00012 -0.00014 2.53007 R2 2.04719 0.00001 -0.00000 0.00002 0.00002 2.04722 R3 2.04380 0.00002 0.00000 0.00004 0.00004 2.04384 R4 2.79991 0.00001 0.00005 0.00016 0.00021 2.80011 R5 2.85257 -0.00002 0.00000 -0.00010 -0.00010 2.85247 R6 2.53020 -0.00006 -0.00002 -0.00011 -0.00013 2.53007 R7 2.85244 0.00001 0.00000 -0.00000 0.00000 2.85244 R8 2.04379 0.00002 0.00000 0.00005 0.00005 2.04384 R9 2.04720 0.00001 -0.00000 0.00002 0.00002 2.04722 R10 2.06660 -0.00000 -0.00000 -0.00000 -0.00001 2.06660 R11 2.06583 0.00000 -0.00001 -0.00000 -0.00001 2.06582 R12 2.05989 0.00001 0.00000 0.00002 0.00003 2.05992 R13 2.06583 0.00000 -0.00001 0.00000 -0.00000 2.06583 R14 2.05992 -0.00000 0.00000 0.00000 0.00001 2.05993 R15 2.06660 -0.00000 -0.00000 -0.00001 -0.00001 2.06659 A1 2.11065 0.00002 -0.00000 0.00014 0.00014 2.11079 A2 2.14054 -0.00002 -0.00001 -0.00018 -0.00019 2.14035 A3 2.03199 0.00000 0.00001 0.00004 0.00005 2.03204 A4 2.12219 -0.00006 -0.00003 -0.00012 -0.00015 2.12204 A5 2.09388 0.00016 0.00012 0.00030 0.00041 2.09429 A6 2.06613 -0.00007 -0.00005 -0.00018 -0.00024 2.06589 A7 2.12217 -0.00006 -0.00003 -0.00009 -0.00013 2.12204 A8 2.06605 -0.00006 -0.00005 -0.00017 -0.00022 2.06584 A9 2.09398 0.00015 0.00012 0.00025 0.00037 2.09435 A10 2.14049 -0.00002 -0.00001 -0.00016 -0.00016 2.14033 A11 2.11067 0.00002 -0.00000 0.00014 0.00013 2.11080 A12 2.03202 0.00000 0.00001 0.00002 0.00003 2.03205 A13 1.94576 0.00001 0.00001 0.00003 0.00004 1.94580 A14 1.94230 -0.00002 -0.00002 -0.00009 -0.00011 1.94219 A15 1.93158 -0.00000 0.00002 -0.00001 0.00000 1.93159 A16 1.86956 0.00000 -0.00001 -0.00001 -0.00002 1.86954 A17 1.88075 0.00000 -0.00004 0.00003 -0.00001 1.88075 A18 1.89124 0.00001 0.00005 0.00006 0.00010 1.89134 A19 1.94217 -0.00000 -0.00002 -0.00001 -0.00003 1.94213 A20 1.93169 -0.00001 0.00002 -0.00007 -0.00005 1.93164 A21 1.94589 -0.00001 0.00001 -0.00006 -0.00004 1.94585 A22 1.89118 0.00001 0.00005 0.00010 0.00014 1.89132 A23 1.86952 0.00000 -0.00001 0.00002 0.00000 1.86953 A24 1.88073 0.00001 -0.00004 0.00003 -0.00001 1.88072 D1 3.11040 0.00044 0.00026 0.00037 0.00062 3.11103 D2 0.01733 -0.00042 -0.00038 0.00040 0.00002 0.01735 D3 -0.03261 0.00043 0.00025 0.00027 0.00051 -0.03209 D4 -3.12568 -0.00043 -0.00038 0.00030 -0.00009 -3.12577 D5 -2.82743 -0.00230 0.00000 0.00000 0.00000 -2.82743 D6 0.26647 -0.00145 0.00063 -0.00007 0.00056 0.26703 D7 0.26639 -0.00145 0.00063 -0.00002 0.00061 0.26700 D8 -2.92290 -0.00060 0.00126 -0.00009 0.00117 -2.92173 D9 1.99240 0.00042 -0.00029 -0.00018 -0.00046 1.99194 D10 -2.20467 0.00041 -0.00031 -0.00023 -0.00054 -2.20521 D11 -0.10067 0.00041 -0.00026 -0.00023 -0.00048 -0.10115 D12 -1.10222 -0.00042 -0.00090 -0.00015 -0.00105 -1.10326 D13 0.98389 -0.00042 -0.00092 -0.00020 -0.00112 0.98277 D14 3.08790 -0.00042 -0.00087 -0.00020 -0.00107 3.08683 D15 -0.03261 0.00043 0.00025 0.00015 0.00040 -0.03221 D16 3.11072 0.00043 0.00026 -0.00005 0.00022 3.11094 D17 -3.12576 -0.00043 -0.00038 0.00023 -0.00015 -3.12591 D18 0.01757 -0.00043 -0.00037 0.00003 -0.00034 0.01724 D19 0.98351 -0.00042 -0.00093 0.00045 -0.00048 0.98303 D20 3.08743 -0.00041 -0.00088 0.00052 -0.00036 3.08707 D21 -1.10256 -0.00042 -0.00091 0.00047 -0.00044 -1.10299 D22 -2.20498 0.00041 -0.00032 0.00037 0.00005 -2.20492 D23 -0.10106 0.00042 -0.00027 0.00044 0.00017 -0.10088 D24 1.99214 0.00041 -0.00030 0.00040 0.00010 1.99224 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002153 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-1.137897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728271 -1.252628 1.389990 2 6 0 -0.126974 -0.067183 1.550281 3 6 0 1.130011 0.067208 2.323282 4 6 0 1.544382 1.252659 2.787537 5 1 0 1.006382 2.172275 2.601460 6 1 0 2.450516 1.334688 3.375604 7 1 0 -1.661873 -1.334660 0.846587 8 1 0 -0.319564 -2.172237 1.786274 9 6 0 -0.761012 1.182523 0.989295 10 1 0 -1.071818 1.865693 1.784676 11 1 0 -0.062561 1.729221 0.350281 12 1 0 -1.643907 0.934809 0.399917 13 6 0 1.916650 -1.182532 2.635972 14 1 0 2.171958 -1.729052 1.724270 15 1 0 2.840900 -0.934947 3.158189 16 1 0 1.346967 -1.865838 3.271973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338854 0.000000 3 C 2.462968 1.481757 0.000000 4 C 3.659857 2.462969 1.338854 0.000000 5 H 4.025748 2.721148 2.126964 1.081555 0.000000 6 H 4.554289 3.455503 2.111308 1.083342 1.840209 7 H 1.083341 2.111302 3.455499 4.554291 4.743180 8 H 1.081556 2.126978 2.721169 4.025759 4.614916 9 C 2.468115 1.509462 2.568933 2.924626 2.588894 10 H 3.161919 2.164181 2.893561 2.868108 2.253895 11 H 3.227319 2.161300 2.842050 2.957971 2.531155 12 H 2.569731 2.151375 3.485210 3.995866 3.660895 13 C 2.924550 2.568877 1.509446 2.468139 3.476278 14 H 2.958049 2.842036 2.161254 3.227226 4.165139 15 H 3.995801 3.485206 2.151401 2.569817 3.651059 16 H 2.867839 2.893421 2.164197 3.162068 4.107547 6 7 8 9 10 6 H 0.000000 7 H 5.516619 0.000000 8 H 4.743189 1.840201 0.000000 9 C 4.003940 2.677335 3.476272 0.000000 10 H 3.901262 3.386803 4.107404 1.093597 0.000000 11 H 3.952694 3.491631 4.165273 1.093184 1.759180 12 H 5.077294 2.313077 3.650974 1.090061 1.763914 13 C 2.677400 4.003856 2.588852 3.933816 4.352852 14 H 3.491561 3.952737 2.531391 4.197591 4.842305 15 H 2.313204 5.077227 3.660816 4.707606 5.003946 16 H 3.387023 3.900995 2.253555 4.352781 4.689018 11 12 13 14 15 11 H 0.000000 12 H 1.770370 0.000000 13 C 4.197614 4.707510 0.000000 14 H 4.340572 4.838481 1.093190 0.000000 15 H 4.838618 5.587267 1.090067 1.770370 0.000000 16 H 4.842262 5.003765 1.093592 1.759177 1.763899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9194576 3.2462423 2.0315729 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2951853374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.54D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000255 -0.000030 0.000232 Rot= 1.000000 0.000006 -0.000016 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) = -234.700013722 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001423635 -0.000418228 -0.002246360 2 6 -0.001456339 0.000815942 0.002225036 3 6 -0.001331526 -0.000813825 0.002298641 4 6 0.001363455 0.000415544 -0.002281313 5 1 -0.000000434 0.000000661 0.000003296 6 1 0.000000527 0.000003046 -0.000001690 7 1 -0.000000525 -0.000002164 0.000001109 8 1 -0.000004325 0.000000805 -0.000000754 9 6 -0.000000500 0.000002924 -0.000000087 10 1 -0.000000990 -0.000002285 -0.000000837 11 1 0.000002158 -0.000001361 0.000000883 12 1 -0.000000541 0.000000025 0.000000335 13 6 0.000010519 -0.000008097 -0.000001445 14 1 -0.000003555 0.000003752 0.000001407 15 1 -0.000001983 0.000001721 0.000000645 16 1 0.000000422 0.000001540 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298641 RMS 0.000789787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281930 RMS 0.000458144 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 34 out of 61 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= -1.13D-07 DEPred=-1.14D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.93D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00310 0.00352 0.01361 0.01945 0.02953 Eigenvalues --- 0.03004 0.03626 0.03713 0.05871 0.06355 Eigenvalues --- 0.07088 0.07134 0.11255 0.12935 0.14202 Eigenvalues --- 0.14328 0.15419 0.15942 0.16009 0.16016 Eigenvalues --- 0.16087 0.16495 0.19135 0.20353 0.24871 Eigenvalues --- 0.30736 0.31747 0.33659 0.33943 0.34307 Eigenvalues --- 0.34377 0.34696 0.34863 0.34947 0.35127 Eigenvalues --- 0.35510 0.35606 0.39168 0.39842 0.58503 Eigenvalues --- 0.593551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.52679895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20995 -0.20995 Iteration 1 RMS(Cart)= 0.00014981 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53007 0.00000 -0.00003 0.00003 -0.00000 2.53007 R2 2.04722 -0.00000 0.00001 -0.00000 0.00000 2.04722 R3 2.04384 -0.00000 0.00001 -0.00001 -0.00000 2.04384 R4 2.80011 0.00001 0.00004 -0.00003 0.00002 2.80013 R5 2.85247 -0.00000 -0.00002 0.00002 0.00000 2.85247 R6 2.53007 0.00000 -0.00003 0.00003 0.00000 2.53007 R7 2.85244 0.00000 0.00000 0.00002 0.00002 2.85246 R8 2.04384 0.00000 0.00001 -0.00001 0.00000 2.04385 R9 2.04722 -0.00000 0.00000 -0.00000 0.00000 2.04722 R10 2.06660 -0.00000 -0.00000 -0.00000 -0.00001 2.06659 R11 2.06582 0.00000 -0.00000 -0.00000 -0.00000 2.06582 R12 2.05992 0.00000 0.00001 -0.00000 0.00000 2.05992 R13 2.06583 -0.00000 -0.00000 -0.00001 -0.00001 2.06582 R14 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R15 2.06659 -0.00000 -0.00000 0.00000 -0.00000 2.06659 A1 2.11079 0.00000 0.00003 -0.00002 0.00001 2.11081 A2 2.14035 0.00000 -0.00004 0.00005 0.00001 2.14037 A3 2.03204 -0.00000 0.00001 -0.00004 -0.00003 2.03201 A4 2.12204 -0.00001 -0.00003 0.00006 0.00002 2.12207 A5 2.09429 0.00006 0.00009 -0.00009 -0.00001 2.09428 A6 2.06589 -0.00001 -0.00005 0.00004 -0.00001 2.06588 A7 2.12204 -0.00002 -0.00003 0.00003 0.00001 2.12205 A8 2.06584 -0.00000 -0.00005 0.00007 0.00002 2.06586 A9 2.09435 0.00006 0.00008 -0.00010 -0.00002 2.09432 A10 2.14033 0.00000 -0.00003 0.00004 0.00000 2.14033 A11 2.11080 0.00000 0.00003 -0.00001 0.00002 2.11083 A12 2.03205 -0.00000 0.00001 -0.00003 -0.00003 2.03202 A13 1.94580 0.00000 0.00001 -0.00001 0.00000 1.94580 A14 1.94219 -0.00000 -0.00002 -0.00000 -0.00002 1.94216 A15 1.93159 0.00000 0.00000 -0.00000 -0.00000 1.93159 A16 1.86954 0.00000 -0.00000 0.00002 0.00002 1.86955 A17 1.88075 -0.00000 -0.00000 -0.00001 -0.00001 1.88074 A18 1.89134 0.00000 0.00002 -0.00000 0.00002 1.89136 A19 1.94213 -0.00000 -0.00001 -0.00001 -0.00002 1.94211 A20 1.93164 -0.00000 -0.00001 -0.00001 -0.00002 1.93161 A21 1.94585 -0.00000 -0.00001 0.00000 -0.00001 1.94584 A22 1.89132 0.00000 0.00003 0.00001 0.00004 1.89136 A23 1.86953 0.00000 0.00000 0.00002 0.00002 1.86955 A24 1.88072 0.00000 -0.00000 -0.00001 -0.00001 1.88071 D1 3.11103 0.00042 0.00013 -0.00009 0.00004 3.11106 D2 0.01735 -0.00042 0.00000 -0.00006 -0.00006 0.01730 D3 -0.03209 0.00042 0.00011 0.00001 0.00012 -0.03197 D4 -3.12577 -0.00042 -0.00002 0.00004 0.00002 -3.12574 D5 -2.82743 -0.00228 0.00000 0.00000 -0.00000 -2.82743 D6 0.26703 -0.00145 0.00012 -0.00003 0.00009 0.26712 D7 0.26700 -0.00145 0.00013 -0.00004 0.00009 0.26709 D8 -2.92173 -0.00061 0.00025 -0.00006 0.00018 -2.92155 D9 1.99194 0.00041 -0.00010 -0.00009 -0.00018 1.99176 D10 -2.20521 0.00041 -0.00011 -0.00006 -0.00017 -2.20539 D11 -0.10115 0.00041 -0.00010 -0.00007 -0.00017 -0.10132 D12 -1.10326 -0.00041 -0.00022 -0.00006 -0.00028 -1.10354 D13 0.98277 -0.00041 -0.00024 -0.00003 -0.00027 0.98250 D14 3.08683 -0.00041 -0.00022 -0.00004 -0.00026 3.08657 D15 -0.03221 0.00043 0.00008 0.00006 0.00014 -0.03206 D16 3.11094 0.00042 0.00005 0.00006 0.00011 3.11104 D17 -3.12591 -0.00042 -0.00003 0.00008 0.00005 -3.12586 D18 0.01724 -0.00042 -0.00007 0.00008 0.00001 0.01725 D19 0.98303 -0.00041 -0.00010 -0.00009 -0.00019 0.98284 D20 3.08707 -0.00041 -0.00008 -0.00009 -0.00017 3.08690 D21 -1.10299 -0.00041 -0.00009 -0.00011 -0.00020 -1.10319 D22 -2.20492 0.00041 0.00001 -0.00011 -0.00010 -2.20502 D23 -0.10088 0.00041 0.00004 -0.00012 -0.00008 -0.10096 D24 1.99224 0.00041 0.00002 -0.00013 -0.00011 1.99213 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 0.000150 0.001200 YES Predicted change in Energy=-1.336636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3389 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4818 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3389 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9396 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6332 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4272 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.584 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.994 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 118.3669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.584 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.3637 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.9972 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.6318 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9401 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.428 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4861 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.279 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6718 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1165 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.759 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.3658 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.2761 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6746 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4888 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.3648 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1161 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.7576 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.2488 -DE/DX = 0.0004 ! ! D2 D(7,1,2,9) 0.9943 -DE/DX = -0.0004 ! ! D3 D(8,1,2,3) -1.8388 -DE/DX = 0.0004 ! ! D4 D(8,1,2,9) -179.0933 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) -161.9998 -DE/DX = -0.0023 ! ! D6 D(1,2,3,13) 15.2996 -DE/DX = -0.0014 ! ! D7 D(9,2,3,4) 15.2979 -DE/DX = -0.0014 ! ! D8 D(9,2,3,13) -167.4027 -DE/DX = -0.0006 ! ! D9 D(1,2,9,10) 114.1297 -DE/DX = 0.0004 ! ! D10 D(1,2,9,11) -126.3494 -DE/DX = 0.0004 ! ! D11 D(1,2,9,12) -5.7954 -DE/DX = 0.0004 ! ! D12 D(3,2,9,10) -63.2123 -DE/DX = -0.0004 ! ! D13 D(3,2,9,11) 56.3085 -DE/DX = -0.0004 ! ! D14 D(3,2,9,12) 176.8625 -DE/DX = -0.0004 ! ! D15 D(2,3,4,5) -1.8454 -DE/DX = 0.0004 ! ! D16 D(2,3,4,6) 178.2437 -DE/DX = 0.0004 ! ! D17 D(13,3,4,5) -179.1015 -DE/DX = -0.0004 ! ! D18 D(13,3,4,6) 0.9876 -DE/DX = -0.0004 ! ! D19 D(2,3,13,14) 56.3234 -DE/DX = -0.0004 ! ! D20 D(2,3,13,15) 176.876 -DE/DX = -0.0004 ! ! D21 D(2,3,13,16) -63.1969 -DE/DX = -0.0004 ! ! D22 D(4,3,13,14) -126.3329 -DE/DX = 0.0004 ! ! D23 D(4,3,13,15) -5.7803 -DE/DX = 0.0004 ! ! D24 D(4,3,13,16) 114.1468 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01877299 RMS(Int)= 0.01027096 Iteration 2 RMS(Cart)= 0.00032721 RMS(Int)= 0.01027026 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.01027026 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027026 Iteration 1 RMS(Cart)= 0.01137483 RMS(Int)= 0.00622088 Iteration 2 RMS(Cart)= 0.00689074 RMS(Int)= 0.00692331 Iteration 3 RMS(Cart)= 0.00417214 RMS(Int)= 0.00790644 Iteration 4 RMS(Cart)= 0.00252526 RMS(Int)= 0.00863897 Iteration 5 RMS(Cart)= 0.00152813 RMS(Int)= 0.00911994 Iteration 6 RMS(Cart)= 0.00092462 RMS(Int)= 0.00942251 Iteration 7 RMS(Cart)= 0.00055940 RMS(Int)= 0.00960936 Iteration 8 RMS(Cart)= 0.00033843 RMS(Int)= 0.00972371 Iteration 9 RMS(Cart)= 0.00020474 RMS(Int)= 0.00979335 Iteration 10 RMS(Cart)= 0.00012386 RMS(Int)= 0.00983564 Iteration 11 RMS(Cart)= 0.00007493 RMS(Int)= 0.00986128 Iteration 12 RMS(Cart)= 0.00004533 RMS(Int)= 0.00987681 Iteration 13 RMS(Cart)= 0.00002742 RMS(Int)= 0.00988622 Iteration 14 RMS(Cart)= 0.00001659 RMS(Int)= 0.00989191 Iteration 15 RMS(Cart)= 0.00001003 RMS(Int)= 0.00989536 Iteration 16 RMS(Cart)= 0.00000607 RMS(Int)= 0.00989744 Iteration 17 RMS(Cart)= 0.00000367 RMS(Int)= 0.00989870 Iteration 18 RMS(Cart)= 0.00000222 RMS(Int)= 0.00989946 Iteration 19 RMS(Cart)= 0.00000134 RMS(Int)= 0.00989993 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00990020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750586 -1.243372 1.424952 2 6 0 -0.117955 -0.068496 1.535822 3 6 0 1.138838 0.068496 2.308694 4 6 0 1.523229 1.243393 2.823192 5 1 0 0.968479 2.158493 2.665991 6 1 0 2.420644 1.321034 3.425084 7 1 0 -1.692630 -1.320976 0.895626 8 1 0 -0.360102 -2.158475 1.849180 9 6 0 -0.744714 1.177000 0.957526 10 1 0 -1.035953 1.880440 1.742625 11 1 0 -0.048785 1.701546 0.297473 12 1 0 -1.638813 0.927958 0.385827 13 6 0 1.937679 -1.177015 2.607101 14 1 0 2.212973 -1.701351 1.688178 15 1 0 2.851148 -0.928060 3.147360 16 1 0 1.368335 -1.880616 3.220956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338973 0.000000 3 C 2.464127 1.481766 0.000000 4 C 3.648193 2.464115 1.338973 0.000000 5 H 4.008497 2.723436 2.127151 1.081604 0.000000 6 H 4.542401 3.456095 2.111446 1.083354 1.840202 7 H 1.083354 2.111434 3.456097 4.542383 4.724658 8 H 1.081601 2.127167 2.723486 4.008534 4.590046 9 C 2.465101 1.509475 2.569476 2.937462 2.610979 10 H 3.152864 2.164218 2.886745 2.850065 2.224335 11 H 3.230523 2.161329 2.849967 3.010048 2.617920 12 H 2.565815 2.151376 3.485892 4.004842 3.675777 13 C 2.937456 2.569452 1.509467 2.465125 3.473964 14 H 3.010268 2.850027 2.161287 3.230406 4.171723 15 H 4.004822 3.485898 2.151392 2.565865 3.647324 16 H 2.849831 2.886609 2.164238 3.153037 4.096616 6 7 8 9 10 6 H 0.000000 7 H 5.504307 0.000000 8 H 4.724723 1.840191 0.000000 9 C 4.016103 2.672501 3.473956 0.000000 10 H 3.884800 3.376047 4.096458 1.093631 0.000000 11 H 4.003101 3.492227 4.171868 1.093222 1.759252 12 H 5.086333 2.306620 3.647270 1.090080 1.763962 13 C 2.672564 4.016094 2.611035 3.931630 4.351763 14 H 3.492102 4.003318 2.618319 4.191261 4.836084 15 H 2.306705 5.086316 3.675774 4.707109 4.997050 16 H 3.376327 3.884567 2.224066 4.351678 4.702298 11 12 13 14 15 11 H 0.000000 12 H 1.770433 0.000000 13 C 4.191245 4.707044 0.000000 14 H 4.316169 4.842070 1.093222 0.000000 15 H 4.842138 5.588436 1.090084 1.770440 0.000000 16 H 4.835997 4.996897 1.093629 1.759248 1.763948 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9310378 3.2198414 2.0384167 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2257207363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.40D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002399 0.000038 -0.003915 Rot= 1.000000 -0.000004 -0.000001 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) = -234.699252951 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002529914 -0.000850885 -0.002876111 2 6 -0.003758200 0.001389291 0.003695826 3 6 -0.001598815 -0.001387924 0.005013811 4 6 0.001422892 0.000849646 -0.003553324 5 1 0.000108899 0.000091399 -0.000212976 6 1 -0.000055016 -0.000045855 -0.000004811 7 1 0.000028573 0.000044746 0.000047276 8 1 0.000142892 -0.000090307 -0.000193918 9 6 0.000790954 0.000213769 -0.000762711 10 1 0.000004711 -0.000135490 -0.000089124 11 1 0.000057395 0.000195148 0.000062426 12 1 0.000014567 0.000038096 0.000005365 13 6 0.000326392 -0.000213787 -0.001049790 14 1 -0.000081603 -0.000196000 -0.000023450 15 1 -0.000010562 -0.000035726 -0.000011776 16 1 0.000077008 0.000133879 -0.000046713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013811 RMS 0.001391185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450646 RMS 0.000752676 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.00352 0.01363 0.01954 0.02953 Eigenvalues --- 0.03004 0.03626 0.03713 0.05871 0.06355 Eigenvalues --- 0.07088 0.07134 0.11255 0.12935 0.14200 Eigenvalues --- 0.14327 0.15416 0.15942 0.16009 0.16016 Eigenvalues --- 0.16087 0.16494 0.19117 0.20330 0.24827 Eigenvalues --- 0.30724 0.31740 0.33659 0.33940 0.34300 Eigenvalues --- 0.34377 0.34694 0.34861 0.34938 0.35116 Eigenvalues --- 0.35509 0.35606 0.39110 0.39780 0.58500 Eigenvalues --- 0.593501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46352716D-04 EMin= 3.09799374D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02564910 RMS(Int)= 0.00027398 Iteration 2 RMS(Cart)= 0.00039478 RMS(Int)= 0.00003633 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003633 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000956 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00001045 Iteration 5 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001104 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001141 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53029 -0.00024 0.00000 -0.00102 -0.00102 2.52928 R2 2.04724 -0.00005 0.00000 0.00002 0.00002 2.04726 R3 2.04393 0.00005 0.00000 0.00006 0.00006 2.04399 R4 2.80013 0.00014 0.00000 0.00277 0.00277 2.80290 R5 2.85249 0.00020 0.00000 0.00015 0.00015 2.85264 R6 2.53029 -0.00024 0.00000 -0.00099 -0.00099 2.52931 R7 2.85248 0.00020 0.00000 0.00034 0.00034 2.85282 R8 2.04393 0.00005 0.00000 0.00016 0.00016 2.04409 R9 2.04724 -0.00005 0.00000 0.00001 0.00001 2.04725 R10 2.06666 -0.00015 0.00000 -0.00019 -0.00019 2.06647 R11 2.06589 0.00009 0.00000 -0.00016 -0.00016 2.06573 R12 2.05995 -0.00002 0.00000 0.00011 0.00011 2.06007 R13 2.06589 0.00009 0.00000 -0.00038 -0.00038 2.06551 R14 2.05996 -0.00002 0.00000 0.00006 0.00006 2.06002 R15 2.06666 -0.00015 0.00000 -0.00009 -0.00009 2.06657 A1 2.11082 -0.00005 0.00000 0.00023 0.00023 2.11105 A2 2.14043 0.00002 0.00000 -0.00011 -0.00012 2.14031 A3 2.03193 0.00002 0.00000 -0.00012 -0.00012 2.03182 A4 2.12357 -0.00051 0.00000 -0.00106 -0.00116 2.12241 A5 2.08989 0.00122 0.00000 0.00580 0.00570 2.09560 A6 2.06658 -0.00060 0.00000 -0.00276 -0.00287 2.06371 A7 2.12355 -0.00050 0.00000 -0.00147 -0.00157 2.12198 A8 2.06655 -0.00059 0.00000 -0.00211 -0.00222 2.06434 A9 2.08994 0.00122 0.00000 0.00555 0.00545 2.09539 A10 2.14040 0.00003 0.00000 -0.00030 -0.00030 2.14009 A11 2.11084 -0.00005 0.00000 0.00038 0.00038 2.11122 A12 2.03195 0.00002 0.00000 -0.00008 -0.00008 2.03187 A13 1.94580 -0.00010 0.00000 0.00037 0.00037 1.94617 A14 1.94217 0.00014 0.00000 -0.00146 -0.00146 1.94071 A15 1.93155 0.00006 0.00000 0.00083 0.00083 1.93238 A16 1.86956 -0.00007 0.00000 -0.00038 -0.00038 1.86918 A17 1.88076 -0.00002 0.00000 -0.00127 -0.00127 1.87949 A18 1.89137 -0.00000 0.00000 0.00192 0.00192 1.89329 A19 1.94212 0.00014 0.00000 -0.00141 -0.00141 1.94071 A20 1.93158 0.00005 0.00000 0.00048 0.00048 1.93206 A21 1.94584 -0.00010 0.00000 0.00032 0.00032 1.94616 A22 1.89137 -0.00000 0.00000 0.00227 0.00227 1.89364 A23 1.86955 -0.00007 0.00000 -0.00035 -0.00035 1.86920 A24 1.88073 -0.00002 0.00000 -0.00128 -0.00128 1.87946 D1 3.09170 0.00078 0.00000 0.01134 0.01138 3.10308 D2 0.03663 -0.00084 0.00000 -0.01569 -0.01573 0.02090 D3 -0.05134 0.00060 0.00000 0.01242 0.01246 -0.03888 D4 -3.10641 -0.00103 0.00000 -0.01461 -0.01465 -3.12106 D5 -2.72272 -0.00345 0.00000 0.00000 0.00001 -2.72271 D6 0.33350 -0.00176 0.00000 0.02699 0.02694 0.36044 D7 0.33347 -0.00176 0.00000 0.02710 0.02705 0.36052 D8 -2.89350 -0.00006 0.00000 0.05408 0.05399 -2.83951 D9 1.97305 0.00072 0.00000 -0.00252 -0.00250 1.97055 D10 -2.22409 0.00065 0.00000 -0.00374 -0.00371 -2.22780 D11 -0.12002 0.00078 0.00000 -0.00172 -0.00170 -0.12172 D12 -1.08483 -0.00085 0.00000 -0.02875 -0.02877 -1.11361 D13 1.00122 -0.00092 0.00000 -0.02996 -0.02999 0.97123 D14 3.10528 -0.00080 0.00000 -0.02795 -0.02797 3.07730 D15 -0.05143 0.00060 0.00000 0.01295 0.01299 -0.03844 D16 3.09168 0.00078 0.00000 0.01293 0.01297 3.10465 D17 -3.10652 -0.00103 0.00000 -0.01402 -0.01405 -3.12057 D18 0.03658 -0.00084 0.00000 -0.01404 -0.01407 0.02252 D19 1.00155 -0.00092 0.00000 -0.02936 -0.02938 0.97217 D20 3.10561 -0.00080 0.00000 -0.02710 -0.02713 3.07848 D21 -1.08449 -0.00085 0.00000 -0.02818 -0.02821 -1.11269 D22 -2.22372 0.00065 0.00000 -0.00325 -0.00322 -2.22694 D23 -0.11967 0.00078 0.00000 -0.00099 -0.00097 -0.12063 D24 1.97342 0.00072 0.00000 -0.00207 -0.00204 1.97138 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.065947 0.001800 NO RMS Displacement 0.025673 0.001200 NO Predicted change in Energy=-7.454876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761624 -1.243171 1.443148 2 6 0 -0.129821 -0.068404 1.553411 3 6 0 1.128327 0.067933 2.327005 4 6 0 1.511390 1.242957 2.840846 5 1 0 0.949306 2.155177 2.692643 6 1 0 2.414914 1.324355 3.433033 7 1 0 -1.698553 -1.323659 0.905221 8 1 0 -0.376059 -2.155777 1.877219 9 6 0 -0.733847 1.175079 0.947071 10 1 0 -1.041830 1.887702 1.717214 11 1 0 -0.016210 1.689006 0.302222 12 1 0 -1.614530 0.926542 0.354590 13 6 0 1.942660 -1.175117 2.592929 14 1 0 2.195351 -1.688692 1.661760 15 1 0 2.867993 -0.925724 3.112462 16 1 0 1.394319 -1.888207 3.214814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338435 0.000000 3 C 2.464165 1.483230 0.000000 4 C 3.647052 2.463886 1.338451 0.000000 5 H 4.004659 2.721522 2.126577 1.081688 0.000000 6 H 4.543371 3.456650 2.111208 1.083358 1.840231 7 H 1.083365 2.111098 3.456768 4.542895 4.723170 8 H 1.081633 2.126643 2.722199 4.005301 4.583212 9 C 2.468764 1.509552 2.568595 2.938041 2.615458 10 H 3.155312 2.164473 2.897065 2.863071 2.233299 11 H 3.233421 2.160294 2.835064 2.996186 2.619856 12 H 2.572948 2.152081 3.485813 4.006615 3.680936 13 C 2.939350 2.569161 1.509645 2.468712 3.476716 14 H 2.998330 2.836106 2.160284 3.233051 4.170214 15 H 4.007680 3.486047 2.151914 2.572416 3.653705 16 H 2.864082 2.897404 2.164588 3.155590 4.101178 6 7 8 9 10 6 H 0.000000 7 H 5.506579 0.000000 8 H 4.724553 1.840161 0.000000 9 C 4.014596 2.678824 3.476750 0.000000 10 H 3.900060 3.376901 4.101046 1.093529 0.000000 11 H 3.980616 3.502860 4.170427 1.093140 1.758857 12 H 5.086402 2.318115 3.654162 1.090141 1.763111 13 C 2.678835 4.016074 2.617325 3.923768 4.365194 14 H 3.502009 3.983477 2.622353 4.158385 4.824211 15 H 2.317521 5.087593 3.682760 4.698462 5.014858 16 H 3.377838 3.901128 2.234948 4.365258 4.736573 11 12 13 14 15 11 H 0.000000 12 H 1.771643 0.000000 13 C 4.157849 4.699014 0.000000 14 H 4.260069 4.802430 1.093018 0.000000 15 H 4.801342 5.579405 1.090115 1.771752 0.000000 16 H 4.823820 5.015662 1.093579 1.758817 1.763112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9146633 3.2191816 2.0428963 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1986210605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.70D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.006038 0.000079 0.009679 Rot= 1.000000 -0.000023 0.000000 0.000032 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.699327851 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001816405 -0.000675057 -0.002690748 2 6 -0.001958317 0.001314909 0.002732040 3 6 -0.001500124 -0.001330678 0.003016983 4 6 0.001584939 0.000716350 -0.002889635 5 1 -0.000008717 -0.000001896 -0.000050370 6 1 -0.000007788 -0.000045227 0.000026233 7 1 0.000014302 0.000026378 -0.000034917 8 1 0.000077450 -0.000020592 0.000026195 9 6 0.000068105 -0.000055399 -0.000015344 10 1 0.000026104 0.000042635 0.000025682 11 1 -0.000031787 0.000035754 0.000004528 12 1 0.000013208 -0.000002881 -0.000011067 13 6 -0.000143491 0.000110638 -0.000044915 14 1 0.000043494 -0.000074880 -0.000030376 15 1 0.000032346 -0.000019419 -0.000030320 16 1 -0.000026129 -0.000020634 -0.000033969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016983 RMS 0.001006208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002866670 RMS 0.000578733 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.49D-05 DEPred=-7.45D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 9.6547D-01 3.1323D-01 Trust test= 1.00D+00 RLast= 1.04D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00352 0.01382 0.01948 0.02938 Eigenvalues --- 0.03008 0.03610 0.03708 0.05872 0.06359 Eigenvalues --- 0.07085 0.07141 0.11264 0.12944 0.14135 Eigenvalues --- 0.14326 0.15415 0.15944 0.16009 0.16016 Eigenvalues --- 0.16087 0.16497 0.19114 0.20095 0.24852 Eigenvalues --- 0.30729 0.31751 0.33644 0.33940 0.34305 Eigenvalues --- 0.34372 0.34689 0.34866 0.34945 0.35118 Eigenvalues --- 0.35509 0.35606 0.38962 0.39800 0.58498 Eigenvalues --- 0.593151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03693065D-06 EMin= 3.13253660D-03 Quartic linear search produced a step of 0.02304. Iteration 1 RMS(Cart)= 0.00118202 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52928 -0.00009 -0.00002 -0.00010 -0.00012 2.52916 R2 2.04726 0.00000 0.00000 0.00001 0.00001 2.04727 R3 2.04399 0.00006 0.00000 0.00009 0.00009 2.04408 R4 2.80290 -0.00010 0.00006 -0.00002 0.00005 2.80295 R5 2.85264 -0.00002 0.00000 -0.00017 -0.00017 2.85247 R6 2.52931 -0.00008 -0.00002 -0.00012 -0.00014 2.52916 R7 2.85282 -0.00007 0.00001 -0.00034 -0.00034 2.85248 R8 2.04409 0.00001 0.00000 -0.00000 0.00000 2.04409 R9 2.04725 0.00000 0.00000 0.00001 0.00001 2.04726 R10 2.06647 0.00004 -0.00000 0.00012 0.00011 2.06658 R11 2.06573 -0.00001 -0.00000 0.00000 0.00000 2.06574 R12 2.06007 -0.00000 0.00000 -0.00000 -0.00000 2.06007 R13 2.06551 0.00007 -0.00001 0.00021 0.00020 2.06570 R14 2.06002 0.00001 0.00000 0.00004 0.00004 2.06006 R15 2.06657 0.00001 -0.00000 0.00003 0.00002 2.06659 A1 2.11105 -0.00000 0.00001 -0.00008 -0.00008 2.11098 A2 2.14031 -0.00006 -0.00000 -0.00038 -0.00038 2.13993 A3 2.03182 0.00006 -0.00000 0.00046 0.00046 2.03228 A4 2.12241 -0.00021 -0.00003 -0.00051 -0.00054 2.12187 A5 2.09560 0.00028 0.00013 0.00056 0.00069 2.09628 A6 2.06371 -0.00002 -0.00007 -0.00005 -0.00012 2.06359 A7 2.12198 -0.00006 -0.00004 -0.00017 -0.00021 2.12177 A8 2.06434 -0.00021 -0.00005 -0.00060 -0.00065 2.06369 A9 2.09539 0.00033 0.00013 0.00075 0.00087 2.09626 A10 2.14009 -0.00002 -0.00001 -0.00022 -0.00023 2.13987 A11 2.11122 -0.00003 0.00001 -0.00020 -0.00019 2.11103 A12 2.03187 0.00005 -0.00000 0.00042 0.00042 2.03228 A13 1.94617 -0.00001 0.00001 -0.00006 -0.00005 1.94612 A14 1.94071 0.00006 -0.00003 0.00029 0.00026 1.94097 A15 1.93238 -0.00001 0.00002 0.00010 0.00012 1.93250 A16 1.86918 -0.00004 -0.00001 -0.00042 -0.00043 1.86875 A17 1.87949 0.00002 -0.00003 0.00026 0.00023 1.87972 A18 1.89329 -0.00002 0.00004 -0.00020 -0.00015 1.89314 A19 1.94071 0.00007 -0.00003 0.00035 0.00032 1.94103 A20 1.93206 0.00004 0.00001 0.00039 0.00040 1.93246 A21 1.94616 -0.00003 0.00001 -0.00014 -0.00013 1.94603 A22 1.89364 -0.00006 0.00005 -0.00047 -0.00042 1.89322 A23 1.86920 -0.00004 -0.00001 -0.00045 -0.00046 1.86874 A24 1.87946 0.00002 -0.00003 0.00029 0.00026 1.87972 D1 3.10308 0.00056 0.00026 0.00081 0.00107 3.10415 D2 0.02090 -0.00051 -0.00036 0.00076 0.00040 0.02130 D3 -0.03888 0.00052 0.00029 -0.00045 -0.00016 -0.03904 D4 -3.12106 -0.00055 -0.00034 -0.00049 -0.00083 -3.12189 D5 -2.72271 -0.00287 0.00000 0.00000 0.00000 -2.72271 D6 0.36044 -0.00181 0.00062 -0.00033 0.00029 0.36073 D7 0.36052 -0.00181 0.00062 0.00007 0.00069 0.36121 D8 -2.83951 -0.00075 0.00124 -0.00026 0.00098 -2.83854 D9 1.97055 0.00053 -0.00006 0.00212 0.00206 1.97261 D10 -2.22780 0.00051 -0.00009 0.00174 0.00165 -2.22614 D11 -0.12172 0.00051 -0.00004 0.00176 0.00172 -0.12001 D12 -1.11361 -0.00050 -0.00066 0.00209 0.00142 -1.11218 D13 0.97123 -0.00052 -0.00069 0.00171 0.00102 0.97225 D14 3.07730 -0.00051 -0.00064 0.00173 0.00108 3.07839 D15 -0.03844 0.00050 0.00030 -0.00118 -0.00088 -0.03932 D16 3.10465 0.00050 0.00030 -0.00111 -0.00081 3.10383 D17 -3.12057 -0.00056 -0.00032 -0.00080 -0.00112 -3.12169 D18 0.02252 -0.00056 -0.00032 -0.00073 -0.00106 0.02146 D19 0.97217 -0.00052 -0.00068 0.00118 0.00050 0.97267 D20 3.07848 -0.00052 -0.00063 0.00108 0.00045 3.07893 D21 -1.11269 -0.00049 -0.00065 0.00161 0.00096 -1.11173 D22 -2.22694 0.00051 -0.00007 0.00083 0.00075 -2.22619 D23 -0.12063 0.00050 -0.00002 0.00072 0.00070 -0.11993 D24 1.97138 0.00053 -0.00005 0.00126 0.00121 1.97259 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003447 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-5.517183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761148 -1.243321 1.444026 2 6 0 -0.130010 -0.068233 1.553907 3 6 0 1.128195 0.068204 2.327439 4 6 0 1.510906 1.243298 2.841189 5 1 0 0.948808 2.155376 2.692163 6 1 0 2.414060 1.324641 3.433953 7 1 0 -1.697630 -1.324562 0.905426 8 1 0 -0.374579 -2.155472 1.878276 9 6 0 -0.733567 1.175101 0.947021 10 1 0 -1.040006 1.888805 1.716862 11 1 0 -0.016270 1.688125 0.301075 12 1 0 -1.614978 0.926847 0.355505 13 6 0 1.942127 -1.175100 2.592388 14 1 0 2.195119 -1.688175 1.660902 15 1 0 2.867546 -0.926769 3.112322 16 1 0 1.393213 -1.888762 3.213133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338373 0.000000 3 C 2.463764 1.483255 0.000000 4 C 3.646583 2.463699 1.338376 0.000000 5 H 4.004115 2.721013 2.126379 1.081688 0.000000 6 H 4.542707 3.456438 2.111032 1.083362 1.840472 7 H 1.083369 2.111001 3.456473 4.542663 4.722926 8 H 1.081679 2.126404 2.721179 4.004234 4.582267 9 C 2.469117 1.509461 2.568450 2.937718 2.614736 10 H 3.156329 2.164404 2.896288 2.861458 2.231065 11 H 3.233351 2.160398 2.835506 2.997051 2.620496 12 H 2.573623 2.152088 3.485798 4.006235 3.679980 13 C 2.937871 2.568530 1.509467 2.469109 3.476882 14 H 2.997407 2.835822 2.160432 3.233382 4.170093 15 H 4.006350 3.485840 2.152058 2.573553 3.654819 16 H 2.861399 2.896129 2.164349 3.156262 4.101701 6 7 8 9 10 6 H 0.000000 7 H 5.506153 0.000000 8 H 4.723116 1.840466 0.000000 9 C 4.014319 2.679452 3.476899 0.000000 10 H 3.898365 3.378850 4.101832 1.093588 0.000000 11 H 3.981652 3.502641 4.170035 1.093140 1.758625 12 H 5.086082 2.319070 3.654876 1.090140 1.763306 13 C 2.679489 4.014475 2.614997 3.923011 4.364307 14 H 3.502672 3.982017 2.620871 4.157545 4.823272 15 H 2.319039 5.086203 3.680211 4.698340 5.014352 16 H 3.378882 3.898352 2.231158 4.364140 4.735968 11 12 13 14 15 11 H 0.000000 12 H 1.771546 0.000000 13 C 4.157342 4.698385 0.000000 14 H 4.258964 4.802004 1.093123 0.000000 15 H 4.801788 5.579333 1.090138 1.771587 0.000000 16 H 4.822949 5.014270 1.093592 1.758610 1.763307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9133018 3.2208738 2.0434787 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2142948089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.70D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000165 0.000051 0.000332 Rot= 1.000000 0.000008 -0.000006 -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) = -234.699328382 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001778516 -0.000686374 -0.002774016 2 6 -0.001832029 0.001340501 0.002710416 3 6 -0.001606200 -0.001344404 0.002899736 4 6 0.001664283 0.000692281 -0.002842800 5 1 0.000004561 -0.000005228 0.000001803 6 1 0.000005381 -0.000006140 0.000003461 7 1 -0.000003954 0.000004970 0.000004133 8 1 0.000000793 0.000002615 0.000000979 9 6 -0.000000668 -0.000012125 0.000006077 10 1 -0.000005610 0.000000670 -0.000004789 11 1 -0.000000526 0.000001673 0.000000111 12 1 -0.000001300 -0.000001991 0.000001866 13 6 -0.000028231 0.000020995 0.000005209 14 1 0.000005638 -0.000001936 -0.000009318 15 1 0.000006010 -0.000002570 -0.000002738 16 1 0.000013335 -0.000002935 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899736 RMS 0.000999557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848734 RMS 0.000572149 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 35 out of 61 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= -5.32D-07 DEPred=-5.52D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 5.42D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00314 0.00352 0.01367 0.01951 0.02901 Eigenvalues --- 0.03027 0.03676 0.03703 0.05871 0.06395 Eigenvalues --- 0.07078 0.07142 0.11199 0.12842 0.14080 Eigenvalues --- 0.14473 0.15489 0.15893 0.16010 0.16017 Eigenvalues --- 0.16093 0.16506 0.19229 0.20109 0.24783 Eigenvalues --- 0.30776 0.31806 0.33624 0.33956 0.34286 Eigenvalues --- 0.34332 0.34717 0.34836 0.34944 0.35132 Eigenvalues --- 0.35514 0.35607 0.39085 0.40960 0.58482 Eigenvalues --- 0.589111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.16825157D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89653 0.10347 Iteration 1 RMS(Cart)= 0.00026604 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52916 -0.00001 0.00001 -0.00004 -0.00003 2.52913 R2 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R3 2.04408 -0.00000 -0.00001 0.00001 -0.00000 2.04407 R4 2.80295 0.00002 -0.00000 0.00006 0.00006 2.80300 R5 2.85247 -0.00001 0.00002 -0.00005 -0.00004 2.85243 R6 2.52916 -0.00001 0.00001 -0.00005 -0.00003 2.52913 R7 2.85248 -0.00001 0.00003 -0.00008 -0.00004 2.85243 R8 2.04409 -0.00001 -0.00000 -0.00001 -0.00001 2.04409 R9 2.04726 0.00001 -0.00000 0.00002 0.00002 2.04727 R10 2.06658 -0.00000 -0.00001 0.00001 0.00000 2.06658 R11 2.06574 0.00000 -0.00000 0.00001 0.00001 2.06574 R12 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R13 2.06570 0.00001 -0.00002 0.00005 0.00003 2.06573 R14 2.06006 0.00000 -0.00000 0.00002 0.00001 2.06007 R15 2.06659 -0.00000 -0.00000 -0.00001 -0.00001 2.06658 A1 2.11098 -0.00000 0.00001 -0.00004 -0.00003 2.11095 A2 2.13993 -0.00000 0.00004 -0.00005 -0.00001 2.13992 A3 2.03228 0.00000 -0.00005 0.00008 0.00004 2.03231 A4 2.12187 -0.00003 0.00006 -0.00004 0.00002 2.12188 A5 2.09628 0.00008 -0.00007 0.00002 -0.00005 2.09623 A6 2.06359 0.00000 0.00001 0.00003 0.00004 2.06363 A7 2.12177 -0.00001 0.00002 0.00005 0.00007 2.12184 A8 2.06369 -0.00002 0.00007 -0.00010 -0.00003 2.06366 A9 2.09626 0.00009 -0.00009 0.00007 -0.00002 2.09624 A10 2.13987 0.00001 0.00002 -0.00000 0.00002 2.13989 A11 2.11103 -0.00001 0.00002 -0.00007 -0.00005 2.11098 A12 2.03228 0.00000 -0.00004 0.00008 0.00003 2.03232 A13 1.94612 0.00001 0.00000 0.00008 0.00008 1.94621 A14 1.94097 0.00000 -0.00003 0.00003 0.00001 1.94097 A15 1.93250 -0.00001 -0.00001 -0.00003 -0.00004 1.93246 A16 1.86875 -0.00000 0.00004 -0.00005 -0.00001 1.86874 A17 1.87972 -0.00000 -0.00002 -0.00001 -0.00003 1.87968 A18 1.89314 0.00000 0.00002 -0.00002 -0.00001 1.89313 A19 1.94103 -0.00000 -0.00003 -0.00002 -0.00005 1.94098 A20 1.93246 0.00000 -0.00004 0.00004 -0.00000 1.93246 A21 1.94603 0.00002 0.00001 0.00015 0.00016 1.94620 A22 1.89322 -0.00000 0.00004 -0.00012 -0.00008 1.89314 A23 1.86874 -0.00000 0.00005 -0.00005 -0.00000 1.86874 A24 1.87972 -0.00001 -0.00003 -0.00001 -0.00004 1.87968 D1 3.10415 0.00052 -0.00011 -0.00003 -0.00015 3.10401 D2 0.02130 -0.00053 -0.00004 -0.00011 -0.00015 0.02115 D3 -0.03904 0.00053 0.00002 0.00002 0.00004 -0.03900 D4 -3.12189 -0.00053 0.00009 -0.00005 0.00004 -3.12186 D5 -2.72271 -0.00285 -0.00000 0.00000 -0.00000 -2.72271 D6 0.36073 -0.00180 -0.00003 0.00038 0.00035 0.36108 D7 0.36121 -0.00181 -0.00007 0.00007 -0.00000 0.36120 D8 -2.83854 -0.00077 -0.00010 0.00045 0.00035 -2.83819 D9 1.97261 0.00051 -0.00021 -0.00008 -0.00030 1.97231 D10 -2.22614 0.00051 -0.00017 -0.00008 -0.00025 -2.22639 D11 -0.12001 0.00051 -0.00018 -0.00010 -0.00028 -0.12029 D12 -1.11218 -0.00051 -0.00015 -0.00015 -0.00030 -1.11248 D13 0.97225 -0.00051 -0.00011 -0.00015 -0.00025 0.97200 D14 3.07839 -0.00051 -0.00011 -0.00017 -0.00028 3.07810 D15 -0.03932 0.00053 0.00009 0.00010 0.00019 -0.03912 D16 3.10383 0.00053 0.00008 0.00000 0.00009 3.10392 D17 -3.12169 -0.00053 0.00012 -0.00028 -0.00017 -3.12186 D18 0.02146 -0.00053 0.00011 -0.00038 -0.00027 0.02119 D19 0.97267 -0.00051 -0.00005 -0.00029 -0.00034 0.97233 D20 3.07893 -0.00052 -0.00005 -0.00043 -0.00048 3.07845 D21 -1.11173 -0.00052 -0.00010 -0.00032 -0.00041 -1.11215 D22 -2.22619 0.00052 -0.00008 0.00009 0.00001 -2.22618 D23 -0.11993 0.00051 -0.00007 -0.00005 -0.00013 -0.12006 D24 1.97259 0.00051 -0.00013 0.00006 -0.00006 1.97253 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.110115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5095 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3384 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5095 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9501 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.609 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5741 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1082 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 118.235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5683 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.2407 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.1069 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.6053 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9534 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4413 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5047 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.2092 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7243 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0713 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.6999 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4687 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.2126 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.7216 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4995 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4738 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.0709 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.6998 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.8548 -DE/DX = 0.0005 ! ! D2 D(7,1,2,9) 1.2204 -DE/DX = -0.0005 ! ! D3 D(8,1,2,3) -2.2368 -DE/DX = 0.0005 ! ! D4 D(8,1,2,9) -178.8713 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) -155.9998 -DE/DX = -0.0028 ! ! D6 D(1,2,3,13) 20.6684 -DE/DX = -0.0018 ! ! D7 D(9,2,3,4) 20.6955 -DE/DX = -0.0018 ! ! D8 D(9,2,3,13) -162.6362 -DE/DX = -0.0008 ! ! D9 D(1,2,9,10) 113.0222 -DE/DX = 0.0005 ! ! D10 D(1,2,9,11) -127.5486 -DE/DX = 0.0005 ! ! D11 D(1,2,9,12) -6.8758 -DE/DX = 0.0005 ! ! D12 D(3,2,9,10) -63.7233 -DE/DX = -0.0005 ! ! D13 D(3,2,9,11) 55.7059 -DE/DX = -0.0005 ! ! D14 D(3,2,9,12) 176.3786 -DE/DX = -0.0005 ! ! D15 D(2,3,4,5) -2.2528 -DE/DX = 0.0005 ! ! D16 D(2,3,4,6) 177.8366 -DE/DX = 0.0005 ! ! D17 D(13,3,4,5) -178.8599 -DE/DX = -0.0005 ! ! D18 D(13,3,4,6) 1.2296 -DE/DX = -0.0005 ! ! D19 D(2,3,13,14) 55.73 -DE/DX = -0.0005 ! ! D20 D(2,3,13,15) 176.4097 -DE/DX = -0.0005 ! ! D21 D(2,3,13,16) -63.6975 -DE/DX = -0.0005 ! ! D22 D(4,3,13,14) -127.5513 -DE/DX = 0.0005 ! ! D23 D(4,3,13,15) -6.8716 -DE/DX = 0.0005 ! ! D24 D(4,3,13,16) 113.0212 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01877938 RMS(Int)= 0.01027237 Iteration 2 RMS(Cart)= 0.00032712 RMS(Int)= 0.01027166 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01027166 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027166 Iteration 1 RMS(Cart)= 0.01138173 RMS(Int)= 0.00622293 Iteration 2 RMS(Cart)= 0.00689629 RMS(Int)= 0.00692542 Iteration 3 RMS(Cart)= 0.00417600 RMS(Int)= 0.00790895 Iteration 4 RMS(Cart)= 0.00252779 RMS(Int)= 0.00864188 Iteration 5 RMS(Cart)= 0.00152974 RMS(Int)= 0.00912316 Iteration 6 RMS(Cart)= 0.00092561 RMS(Int)= 0.00942592 Iteration 7 RMS(Cart)= 0.00056002 RMS(Int)= 0.00961291 Iteration 8 RMS(Cart)= 0.00033881 RMS(Int)= 0.00972734 Iteration 9 RMS(Cart)= 0.00020497 RMS(Int)= 0.00979702 Iteration 10 RMS(Cart)= 0.00012400 RMS(Int)= 0.00983935 Iteration 11 RMS(Cart)= 0.00007501 RMS(Int)= 0.00986501 Iteration 12 RMS(Cart)= 0.00004538 RMS(Int)= 0.00988055 Iteration 13 RMS(Cart)= 0.00002745 RMS(Int)= 0.00988996 Iteration 14 RMS(Cart)= 0.00001661 RMS(Int)= 0.00989566 Iteration 15 RMS(Cart)= 0.00001005 RMS(Int)= 0.00989911 Iteration 16 RMS(Cart)= 0.00000608 RMS(Int)= 0.00990119 Iteration 17 RMS(Cart)= 0.00000368 RMS(Int)= 0.00990246 Iteration 18 RMS(Cart)= 0.00000222 RMS(Int)= 0.00990322 Iteration 19 RMS(Cart)= 0.00000135 RMS(Int)= 0.00990368 Iteration 20 RMS(Cart)= 0.00000081 RMS(Int)= 0.00990396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783296 -1.231472 1.478630 2 6 0 -0.121128 -0.069871 1.539740 3 6 0 1.136772 0.069857 2.313238 4 6 0 1.490040 1.231469 2.876600 5 1 0 0.911440 2.137501 2.756302 6 1 0 2.384682 1.307382 3.482877 7 1 0 -1.728003 -1.307329 0.953757 8 1 0 -0.414947 -2.137522 1.940714 9 6 0 -0.717980 1.167944 0.915217 10 1 0 -1.005007 1.901349 1.673998 11 1 0 -0.003607 1.658467 0.248804 12 1 0 -1.610524 0.918305 0.341198 13 6 0 1.963407 -1.167951 2.564156 14 1 0 2.236033 -1.658368 1.625963 15 1 0 2.878252 -0.918326 3.101929 16 1 0 1.415650 -1.901436 3.162466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338476 0.000000 3 C 2.465094 1.483285 0.000000 4 C 3.631591 2.465065 1.338476 0.000000 5 H 3.981778 2.723731 2.126554 1.081731 0.000000 6 H 4.527567 3.457122 2.111114 1.083383 1.840502 7 H 1.083383 2.111096 3.457132 4.527540 4.699221 8 H 1.081725 2.126568 2.723808 3.981829 4.549759 9 C 2.465542 1.509453 2.569118 2.954051 2.642849 10 H 3.146727 2.164480 2.889673 2.849605 2.213577 11 H 3.236068 2.160435 2.843595 3.052641 2.711887 12 H 2.568969 2.152044 3.486609 4.017441 3.698577 13 C 2.954112 2.569143 1.509454 2.465545 3.474128 14 H 3.052916 2.843759 2.160436 3.236010 4.176223 15 H 4.017473 3.486630 2.152043 2.568953 3.650463 16 H 2.849477 2.889560 2.164476 3.146800 4.090502 6 7 8 9 10 6 H 0.000000 7 H 5.490659 0.000000 8 H 4.699314 1.840495 0.000000 9 C 4.029744 2.673688 3.474130 0.000000 10 H 3.887779 3.367058 4.090451 1.093625 0.000000 11 H 4.035642 3.502348 4.176278 1.093182 1.758684 12 H 5.097371 2.311380 3.650471 1.090161 1.763344 13 C 2.673723 4.029804 2.642975 3.919853 4.361704 14 H 3.502271 4.035923 2.712260 4.149626 4.814378 15 H 2.311387 5.097406 3.698651 4.697565 5.006920 16 H 3.367224 3.887662 2.213482 4.361606 4.747241 11 12 13 14 15 11 H 0.000000 12 H 1.771598 0.000000 13 C 4.149534 4.697551 0.000000 14 H 4.232488 4.804776 1.093179 0.000000 15 H 4.804715 5.580677 1.090162 1.771604 0.000000 16 H 4.814211 5.006818 1.093624 1.758679 1.763341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9271603 3.1879663 2.0525257 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1299965854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.75D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002358 0.000055 -0.003786 Rot= 1.000000 -0.000004 0.000005 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) = -234.698427807 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936369 -0.001198810 -0.003273490 2 6 -0.004347539 0.002112345 0.004074138 3 6 -0.001673218 -0.002113593 0.005727794 4 6 0.001594235 0.001202623 -0.004099017 5 1 0.000070642 0.000114085 -0.000189448 6 1 -0.000043256 -0.000046973 -0.000030574 7 1 0.000046119 0.000044978 0.000026009 8 1 0.000142493 -0.000120002 -0.000148625 9 6 0.000860468 0.000209210 -0.000796560 10 1 0.000071820 -0.000118147 -0.000054333 11 1 0.000026108 0.000201800 0.000029381 12 1 0.000019785 0.000040086 -0.000008865 13 6 0.000316169 -0.000205045 -0.001129425 14 1 -0.000040804 -0.000201666 -0.000013143 15 1 0.000002686 -0.000039152 -0.000024258 16 1 0.000017924 0.000118261 -0.000089585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005727794 RMS 0.001611750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937554 RMS 0.000860210 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00352 0.01368 0.01961 0.02901 Eigenvalues --- 0.03026 0.03676 0.03703 0.05870 0.06395 Eigenvalues --- 0.07078 0.07142 0.11199 0.12841 0.14078 Eigenvalues --- 0.14472 0.15487 0.15893 0.16010 0.16017 Eigenvalues --- 0.16093 0.16506 0.19201 0.20084 0.24733 Eigenvalues --- 0.30763 0.31797 0.33624 0.33954 0.34278 Eigenvalues --- 0.34332 0.34716 0.34829 0.34934 0.35124 Eigenvalues --- 0.35514 0.35607 0.39020 0.40880 0.58479 Eigenvalues --- 0.589061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.68397686D-04 EMin= 3.13751107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02730100 RMS(Int)= 0.00028619 Iteration 2 RMS(Cart)= 0.00044680 RMS(Int)= 0.00004695 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004695 Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00001379 Iteration 4 RMS(Cart)= 0.00000443 RMS(Int)= 0.00001507 Iteration 5 RMS(Cart)= 0.00000268 RMS(Int)= 0.00001591 Iteration 6 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001645 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52935 -0.00029 0.00000 -0.00140 -0.00140 2.52795 R2 2.04730 -0.00006 0.00000 0.00004 0.00004 2.04734 R3 2.04416 0.00009 0.00000 0.00020 0.00020 2.04436 R4 2.80300 0.00018 0.00000 0.00355 0.00355 2.80656 R5 2.85245 0.00023 0.00000 -0.00018 -0.00018 2.85227 R6 2.52935 -0.00029 0.00000 -0.00144 -0.00144 2.52791 R7 2.85246 0.00022 0.00000 -0.00034 -0.00034 2.85212 R8 2.04418 0.00008 0.00000 0.00015 0.00015 2.04432 R9 2.04730 -0.00006 0.00000 0.00011 0.00011 2.04740 R10 2.06665 -0.00014 0.00000 -0.00013 -0.00013 2.06653 R11 2.06582 0.00009 0.00000 -0.00002 -0.00002 2.06579 R12 2.06011 -0.00002 0.00000 0.00016 0.00016 2.06026 R13 2.06581 0.00009 0.00000 0.00009 0.00009 2.06590 R14 2.06011 -0.00002 0.00000 0.00021 0.00021 2.06031 R15 2.06665 -0.00014 0.00000 -0.00016 -0.00016 2.06649 A1 2.11096 -0.00005 0.00000 -0.00008 -0.00008 2.11088 A2 2.13998 0.00002 0.00000 -0.00058 -0.00058 2.13941 A3 2.03224 0.00003 0.00000 0.00066 0.00066 2.03290 A4 2.12364 -0.00063 0.00000 -0.00175 -0.00187 2.12176 A5 2.09113 0.00149 0.00000 0.00712 0.00700 2.09813 A6 2.06444 -0.00071 0.00000 -0.00295 -0.00308 2.06136 A7 2.12359 -0.00062 0.00000 -0.00152 -0.00166 2.12194 A8 2.06447 -0.00072 0.00000 -0.00327 -0.00341 2.06106 A9 2.09113 0.00149 0.00000 0.00734 0.00721 2.09834 A10 2.13995 0.00002 0.00000 -0.00046 -0.00046 2.13949 A11 2.11099 -0.00005 0.00000 -0.00020 -0.00020 2.11080 A12 2.03224 0.00003 0.00000 0.00065 0.00065 2.03290 A13 1.94620 -0.00015 0.00000 0.00063 0.00063 1.94683 A14 1.94098 0.00018 0.00000 -0.00117 -0.00117 1.93982 A15 1.93243 0.00007 0.00000 0.00096 0.00096 1.93339 A16 1.86874 -0.00009 0.00000 -0.00113 -0.00113 1.86760 A17 1.87970 0.00002 0.00000 -0.00077 -0.00077 1.87894 A18 1.89314 -0.00003 0.00000 0.00145 0.00145 1.89458 A19 1.94099 0.00018 0.00000 -0.00141 -0.00141 1.93957 A20 1.93242 0.00007 0.00000 0.00121 0.00121 1.93364 A21 1.94619 -0.00015 0.00000 0.00104 0.00104 1.94723 A22 1.89315 -0.00003 0.00000 0.00103 0.00103 1.89418 A23 1.86874 -0.00009 0.00000 -0.00115 -0.00115 1.86759 A24 1.87970 0.00002 0.00000 -0.00076 -0.00076 1.87894 D1 3.08464 0.00090 0.00000 0.01261 0.01265 3.09730 D2 0.04048 -0.00092 0.00000 -0.01679 -0.01684 0.02364 D3 -0.05836 0.00072 0.00000 0.01342 0.01347 -0.04489 D4 -3.10252 -0.00110 0.00000 -0.01597 -0.01602 -3.11854 D5 -2.61800 -0.00394 0.00000 0.00000 0.00001 -2.61799 D6 0.42748 -0.00202 0.00000 0.03103 0.03095 0.45844 D7 0.42760 -0.00202 0.00000 0.02951 0.02944 0.45704 D8 -2.81010 -0.00011 0.00000 0.06053 0.06039 -2.74971 D9 1.95364 0.00086 0.00000 0.00926 0.00930 1.96293 D10 -2.24506 0.00076 0.00000 0.00746 0.00750 -2.23756 D11 -0.13896 0.00089 0.00000 0.00916 0.00919 -0.12977 D12 -1.09380 -0.00090 0.00000 -0.01919 -0.01923 -1.11304 D13 0.99068 -0.00099 0.00000 -0.02099 -0.02103 0.96965 D14 3.09678 -0.00087 0.00000 -0.01929 -0.01933 3.07745 D15 -0.05849 0.00072 0.00000 0.01426 0.01431 -0.04418 D16 3.08456 0.00090 0.00000 0.01390 0.01396 3.09851 D17 -3.10253 -0.00110 0.00000 -0.01665 -0.01670 -3.11923 D18 0.04052 -0.00092 0.00000 -0.01701 -0.01706 0.02346 D19 0.99101 -0.00100 0.00000 -0.02283 -0.02287 0.96814 D20 3.09713 -0.00087 0.00000 -0.02166 -0.02170 3.07543 D21 -1.09347 -0.00090 0.00000 -0.02112 -0.02116 -1.11463 D22 -2.24485 0.00076 0.00000 0.00711 0.00715 -2.23770 D23 -0.13873 0.00089 0.00000 0.00828 0.00832 -0.13041 D24 1.95385 0.00086 0.00000 0.00882 0.00886 1.96272 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.060635 0.001800 NO RMS Displacement 0.027329 0.001200 NO Predicted change in Energy=-8.601963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795181 -1.230872 1.499119 2 6 0 -0.134192 -0.069401 1.559206 3 6 0 1.125013 0.069383 2.334357 4 6 0 1.476886 1.230921 2.896937 5 1 0 0.890633 2.133290 2.785824 6 1 0 2.377830 1.310614 3.493417 7 1 0 -1.734055 -1.310539 0.964386 8 1 0 -0.431706 -2.133145 1.972557 9 6 0 -0.705410 1.164416 0.903793 10 1 0 -0.999483 1.913099 1.644647 11 1 0 0.028480 1.636941 0.245653 12 1 0 -1.589330 0.915979 0.315918 13 6 0 1.967625 -1.164413 2.548058 14 1 0 2.223254 -1.636824 1.595888 15 1 0 2.891665 -0.916187 3.070767 16 1 0 1.439758 -1.913261 3.145061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337734 0.000000 3 C 2.464839 1.485165 0.000000 4 C 3.629960 2.464940 1.337715 0.000000 5 H 3.976829 2.721526 2.125669 1.081808 0.000000 6 H 4.528176 3.457725 2.110361 1.083439 1.840988 7 H 1.083407 2.110403 3.457640 4.528125 4.697508 8 H 1.081829 2.125656 2.721287 3.976699 4.540093 9 C 2.469792 1.509358 2.568279 2.956258 2.651059 10 H 3.153961 2.164794 2.896286 2.857622 2.218853 11 H 3.236347 2.159510 2.832367 3.048284 2.728028 12 H 2.576743 2.152711 3.486901 4.020264 3.705738 13 C 2.955975 2.567978 1.509277 2.469851 3.477253 14 H 3.047148 2.831203 2.159308 3.236318 4.172000 15 H 4.020192 3.486785 2.152837 2.577186 3.658501 16 H 2.858275 2.896908 2.164990 3.154175 4.099410 6 7 8 9 10 6 H 0.000000 7 H 5.493090 0.000000 8 H 4.697444 1.840978 0.000000 9 C 4.029131 2.680892 3.477222 0.000000 10 H 3.897073 3.375529 4.099022 1.093558 0.000000 11 H 4.021679 3.508667 4.172231 1.093171 1.757884 12 H 5.098096 2.323540 3.658101 1.090243 1.762863 13 C 2.680994 4.028871 2.650742 3.907962 4.369321 14 H 3.508832 4.020641 2.727091 4.111328 4.794827 15 H 2.324070 5.098004 3.705651 4.686538 5.017939 16 H 3.375604 3.897654 2.219345 4.370026 4.779348 11 12 13 14 15 11 H 0.000000 12 H 1.772577 0.000000 13 C 4.112047 4.686406 0.000000 14 H 4.166258 4.763499 1.093227 0.000000 15 H 4.764196 5.570040 1.090271 1.772388 0.000000 16 H 4.796061 5.018368 1.093540 1.757902 1.762870 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9064333 3.1865181 2.0593239 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1077147539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.11D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.006444 0.000170 0.010980 Rot= 1.000000 -0.000020 0.000048 0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.698516182 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002056214 -0.001004038 -0.003096911 2 6 -0.002241643 0.001957818 0.003170207 3 6 -0.001779211 -0.001932080 0.003267686 4 6 0.001878010 0.000994408 -0.003209826 5 1 -0.000027429 0.000017207 0.000009144 6 1 -0.000020618 0.000033935 -0.000016348 7 1 0.000021421 -0.000039042 -0.000024764 8 1 -0.000001993 -0.000014934 0.000017830 9 6 0.000049240 0.000041666 -0.000060693 10 1 0.000048171 -0.000007851 0.000032655 11 1 -0.000007471 -0.000002909 0.000005397 12 1 0.000006260 0.000001989 -0.000012173 13 6 0.000132570 -0.000086822 -0.000106671 14 1 -0.000023543 0.000006457 0.000037621 15 1 -0.000018858 0.000017122 0.000008640 16 1 -0.000071121 0.000017074 -0.000021794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003267686 RMS 0.001174317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255157 RMS 0.000655489 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.84D-05 DEPred=-8.60D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 9.6547D-01 3.0796D-01 Trust test= 1.03D+00 RLast= 1.03D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00352 0.01328 0.01954 0.02911 Eigenvalues --- 0.03041 0.03668 0.03710 0.05863 0.06394 Eigenvalues --- 0.07070 0.07147 0.11196 0.12841 0.14090 Eigenvalues --- 0.14463 0.15469 0.15895 0.16009 0.16017 Eigenvalues --- 0.16092 0.16507 0.19223 0.19947 0.24779 Eigenvalues --- 0.30770 0.31782 0.33634 0.33952 0.34285 Eigenvalues --- 0.34332 0.34714 0.34832 0.34943 0.35129 Eigenvalues --- 0.35512 0.35607 0.39077 0.40737 0.58487 Eigenvalues --- 0.589281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06210362D-06 EMin= 3.15029352D-03 Quartic linear search produced a step of 0.05076. Iteration 1 RMS(Cart)= 0.00254063 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52795 0.00003 -0.00007 0.00006 -0.00001 2.52794 R2 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 R3 2.04436 0.00002 0.00001 0.00003 0.00004 2.04440 R4 2.80656 -0.00004 0.00018 0.00000 0.00018 2.80674 R5 2.85227 0.00001 -0.00001 0.00003 0.00003 2.85230 R6 2.52791 0.00004 -0.00007 0.00009 0.00002 2.52793 R7 2.85212 0.00004 -0.00002 0.00009 0.00007 2.85219 R8 2.04432 0.00003 0.00001 0.00004 0.00004 2.04436 R9 2.04740 -0.00002 0.00001 -0.00006 -0.00005 2.04735 R10 2.06653 0.00000 -0.00001 -0.00002 -0.00003 2.06650 R11 2.06579 -0.00001 -0.00000 -0.00003 -0.00003 2.06576 R12 2.06026 0.00000 0.00001 -0.00000 0.00000 2.06027 R13 2.06590 -0.00004 0.00000 -0.00013 -0.00013 2.06577 R14 2.06031 -0.00001 0.00001 -0.00002 -0.00001 2.06030 R15 2.06649 0.00001 -0.00001 0.00001 0.00000 2.06650 A1 2.11088 0.00004 -0.00000 0.00028 0.00028 2.11116 A2 2.13941 -0.00002 -0.00003 -0.00007 -0.00010 2.13931 A3 2.03290 -0.00002 0.00003 -0.00021 -0.00017 2.03272 A4 2.12176 -0.00010 -0.00010 -0.00010 -0.00020 2.12156 A5 2.09813 0.00032 0.00036 0.00042 0.00076 2.09890 A6 2.06136 -0.00015 -0.00016 -0.00025 -0.00042 2.06094 A7 2.12194 -0.00013 -0.00008 -0.00017 -0.00027 2.12167 A8 2.06106 -0.00008 -0.00017 -0.00008 -0.00026 2.06080 A9 2.09834 0.00028 0.00037 0.00023 0.00059 2.09894 A10 2.13949 -0.00003 -0.00002 -0.00013 -0.00015 2.13934 A11 2.11080 0.00005 -0.00001 0.00032 0.00031 2.11110 A12 2.03290 -0.00002 0.00003 -0.00018 -0.00015 2.03275 A13 1.94683 -0.00006 0.00003 -0.00040 -0.00036 1.94647 A14 1.93982 0.00000 -0.00006 -0.00014 -0.00020 1.93962 A15 1.93339 0.00003 0.00005 0.00022 0.00027 1.93367 A16 1.86760 0.00001 -0.00006 -0.00003 -0.00008 1.86752 A17 1.87894 0.00004 -0.00004 0.00032 0.00028 1.87922 A18 1.89458 -0.00001 0.00007 0.00003 0.00010 1.89468 A19 1.93957 0.00002 -0.00007 0.00008 0.00001 1.93958 A20 1.93364 -0.00001 0.00006 0.00004 0.00011 1.93375 A21 1.94723 -0.00010 0.00005 -0.00073 -0.00067 1.94656 A22 1.89418 0.00002 0.00005 0.00037 0.00042 1.89460 A23 1.86759 0.00001 -0.00006 -0.00002 -0.00008 1.86750 A24 1.87894 0.00005 -0.00004 0.00029 0.00025 1.87918 D1 3.09730 0.00065 0.00064 0.00140 0.00205 3.09934 D2 0.02364 -0.00058 -0.00085 0.00033 -0.00053 0.02311 D3 -0.04489 0.00063 0.00068 0.00112 0.00180 -0.04309 D4 -3.11854 -0.00061 -0.00081 0.00004 -0.00078 -3.11932 D5 -2.61799 -0.00326 0.00000 0.00000 -0.00000 -2.61799 D6 0.45844 -0.00206 0.00157 -0.00030 0.00127 0.45970 D7 0.45704 -0.00203 0.00149 0.00108 0.00257 0.45961 D8 -2.74971 -0.00083 0.00307 0.00078 0.00384 -2.74588 D9 1.96293 0.00062 0.00047 0.00408 0.00455 1.96749 D10 -2.23756 0.00059 0.00038 0.00369 0.00408 -2.23349 D11 -0.12977 0.00060 0.00047 0.00379 0.00426 -0.12551 D12 -1.11304 -0.00057 -0.00098 0.00304 0.00206 -1.11098 D13 0.96965 -0.00060 -0.00107 0.00265 0.00158 0.97123 D14 3.07745 -0.00059 -0.00098 0.00275 0.00176 3.07921 D15 -0.04418 0.00062 0.00073 0.00037 0.00110 -0.04308 D16 3.09851 0.00061 0.00071 0.00038 0.00109 3.09960 D17 -3.11923 -0.00059 -0.00085 0.00069 -0.00016 -3.11940 D18 0.02346 -0.00059 -0.00087 0.00069 -0.00018 0.02328 D19 0.96814 -0.00060 -0.00116 0.00309 0.00193 0.97007 D20 3.07543 -0.00056 -0.00110 0.00365 0.00254 3.07797 D21 -1.11463 -0.00056 -0.00107 0.00356 0.00248 -1.11215 D22 -2.23770 0.00057 0.00036 0.00278 0.00315 -2.23455 D23 -0.13041 0.00061 0.00042 0.00334 0.00376 -0.12665 D24 1.96272 0.00060 0.00045 0.00325 0.00370 1.96641 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007819 0.001800 NO RMS Displacement 0.002539 0.001200 NO Predicted change in Energy=-7.872350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795749 -1.231063 1.500569 2 6 0 -0.135158 -0.069368 1.560615 3 6 0 1.124371 0.069442 2.335418 4 6 0 1.475917 1.231040 2.898100 5 1 0 0.888610 2.132878 2.788029 6 1 0 2.377435 1.311571 3.493551 7 1 0 -1.733882 -1.311713 0.964681 8 1 0 -0.432478 -2.132865 1.975106 9 6 0 -0.704565 1.164219 0.903165 10 1 0 -0.995462 1.915150 1.642973 11 1 0 0.029612 1.633502 0.243054 12 1 0 -1.589934 0.916698 0.317085 13 6 0 1.967905 -1.164165 2.546834 14 1 0 2.224962 -1.633859 1.593782 15 1 0 2.890906 -0.916660 3.071703 16 1 0 1.439297 -1.914808 3.140924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337730 0.000000 3 C 2.464782 1.485262 0.000000 4 C 3.629809 2.464852 1.337724 0.000000 5 H 3.976270 2.721128 2.125608 1.081831 0.000000 6 H 4.528363 3.457798 2.110528 1.083412 1.840899 7 H 1.083408 2.110562 3.457762 4.528412 4.697581 8 H 1.081850 2.125611 2.720985 3.976147 4.539018 9 C 2.470341 1.509371 2.568052 2.956135 2.651267 10 H 3.155761 2.164537 2.894790 2.855007 2.215465 11 H 3.235475 2.159370 2.832449 3.050089 2.732059 12 H 2.577643 2.152920 3.486971 4.019937 3.705110 13 C 2.955830 2.567895 1.509315 2.470312 3.477577 14 H 3.048873 2.831766 2.159296 3.235731 4.171375 15 H 4.019794 3.486884 2.152942 2.577780 3.659146 16 H 2.855469 2.895157 2.164547 3.155418 4.100189 6 7 8 9 10 6 H 0.000000 7 H 5.493609 0.000000 8 H 4.697385 1.840898 0.000000 9 C 4.028714 2.682073 3.477622 0.000000 10 H 3.894276 3.379052 4.100451 1.093543 0.000000 11 H 4.022641 3.507840 4.171217 1.093155 1.757805 12 H 5.097635 2.325062 3.659041 1.090246 1.763033 13 C 2.682025 4.028425 2.650866 3.907059 4.368145 14 H 3.508266 4.021441 2.730641 4.109540 4.792600 15 H 2.325215 5.097477 3.704937 4.686153 5.016401 16 H 3.378457 3.894717 2.215901 4.368537 4.779172 11 12 13 14 15 11 H 0.000000 12 H 1.772631 0.000000 13 C 4.109905 4.686149 0.000000 14 H 4.161691 4.763268 1.093160 0.000000 15 H 4.763568 5.570193 1.090265 1.772599 0.000000 16 H 4.793262 5.016745 1.093542 1.757797 1.763026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9042284 3.1870101 2.0598977 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1083537577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.14D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000552 -0.000026 0.000698 Rot= 1.000000 0.000002 -0.000019 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.698517052 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002000980 -0.000967752 -0.003089804 2 6 -0.002105354 0.001885005 0.003039560 3 6 -0.001769595 -0.001869557 0.003216215 4 6 0.001871478 0.000960689 -0.003185857 5 1 -0.000009153 0.000003335 0.000010017 6 1 -0.000005099 0.000007833 0.000003099 7 1 0.000002264 -0.000006216 -0.000003626 8 1 -0.000007750 0.000001432 0.000002792 9 6 0.000002756 -0.000015502 0.000017339 10 1 0.000007896 0.000003429 0.000000325 11 1 0.000003954 -0.000001742 0.000000333 12 1 0.000002128 -0.000003582 -0.000003715 13 6 0.000028657 -0.000008396 0.000000507 14 1 -0.000003840 0.000003015 0.000001671 15 1 -0.000008580 0.000007386 -0.000002932 16 1 -0.000010741 0.000000624 -0.000005923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216215 RMS 0.001148007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214272 RMS 0.000645853 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 36 out of 61 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= -8.70D-07 DEPred=-7.87D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.25D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00292 0.00350 0.01300 0.01941 0.02899 Eigenvalues --- 0.03009 0.03655 0.03727 0.05889 0.06346 Eigenvalues --- 0.07041 0.07146 0.11146 0.12786 0.14103 Eigenvalues --- 0.14519 0.15340 0.15862 0.16005 0.16011 Eigenvalues --- 0.16096 0.16503 0.19294 0.19916 0.24770 Eigenvalues --- 0.30845 0.32128 0.33634 0.33972 0.34280 Eigenvalues --- 0.34332 0.34728 0.34802 0.34939 0.35158 Eigenvalues --- 0.35523 0.35607 0.38929 0.41857 0.58496 Eigenvalues --- 0.589131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01459919D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23465 -0.23465 Iteration 1 RMS(Cart)= 0.00064745 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52794 -0.00000 -0.00000 -0.00003 -0.00003 2.52791 R2 2.04734 0.00000 0.00000 0.00000 0.00000 2.04735 R3 2.04440 -0.00000 0.00001 -0.00001 0.00000 2.04440 R4 2.80674 0.00001 0.00004 0.00003 0.00008 2.80681 R5 2.85230 -0.00003 0.00001 -0.00007 -0.00007 2.85223 R6 2.52793 -0.00000 0.00000 -0.00003 -0.00002 2.52791 R7 2.85219 0.00000 0.00002 0.00000 0.00002 2.85221 R8 2.04436 0.00001 0.00001 0.00002 0.00003 2.04439 R9 2.04735 -0.00000 -0.00001 0.00001 -0.00001 2.04735 R10 2.06650 0.00000 -0.00001 -0.00000 -0.00001 2.06649 R11 2.06576 0.00000 -0.00001 0.00002 0.00001 2.06577 R12 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R13 2.06577 -0.00000 -0.00003 0.00002 -0.00001 2.06577 R14 2.06030 -0.00001 -0.00000 -0.00002 -0.00003 2.06028 R15 2.06650 0.00000 0.00000 -0.00001 -0.00001 2.06649 A1 2.11116 0.00000 0.00006 -0.00002 0.00004 2.11120 A2 2.13931 0.00000 -0.00002 0.00004 0.00002 2.13932 A3 2.03272 -0.00001 -0.00004 -0.00002 -0.00006 2.03266 A4 2.12156 -0.00001 -0.00005 0.00019 0.00014 2.12171 A5 2.09890 0.00013 0.00018 -0.00012 0.00006 2.09896 A6 2.06094 -0.00005 -0.00010 -0.00007 -0.00017 2.06077 A7 2.12167 -0.00003 -0.00006 0.00014 0.00008 2.12175 A8 2.06080 -0.00002 -0.00006 -0.00000 -0.00006 2.06074 A9 2.09894 0.00012 0.00014 -0.00013 0.00001 2.09894 A10 2.13934 -0.00000 -0.00004 0.00002 -0.00002 2.13932 A11 2.11110 0.00001 0.00007 0.00002 0.00009 2.11120 A12 2.03275 -0.00001 -0.00004 -0.00004 -0.00007 2.03267 A13 1.94647 0.00000 -0.00009 0.00014 0.00005 1.94652 A14 1.93962 -0.00001 -0.00005 -0.00008 -0.00013 1.93949 A15 1.93367 -0.00000 0.00006 -0.00004 0.00003 1.93369 A16 1.86752 -0.00000 -0.00002 -0.00002 -0.00004 1.86748 A17 1.87922 0.00001 0.00007 0.00003 0.00009 1.87931 A18 1.89468 0.00000 0.00002 -0.00002 0.00000 1.89469 A19 1.93958 -0.00000 0.00000 -0.00006 -0.00006 1.93952 A20 1.93375 -0.00001 0.00003 -0.00007 -0.00004 1.93371 A21 1.94656 -0.00001 -0.00016 0.00008 -0.00008 1.94647 A22 1.89460 0.00001 0.00010 0.00000 0.00010 1.89470 A23 1.86750 0.00000 -0.00002 0.00001 -0.00001 1.86749 A24 1.87918 0.00001 0.00006 0.00004 0.00010 1.87928 D1 3.09934 0.00060 0.00048 -0.00006 0.00042 3.09977 D2 0.02311 -0.00059 -0.00012 -0.00004 -0.00017 0.02295 D3 -0.04309 0.00060 0.00042 0.00009 0.00051 -0.04257 D4 -3.11932 -0.00059 -0.00018 0.00011 -0.00008 -3.11940 D5 -2.61799 -0.00321 -0.00000 0.00000 -0.00000 -2.61799 D6 0.45970 -0.00204 0.00030 0.00007 0.00037 0.46007 D7 0.45961 -0.00204 0.00060 -0.00002 0.00058 0.46020 D8 -2.74588 -0.00086 0.00090 0.00005 0.00095 -2.74493 D9 1.96749 0.00058 0.00107 -0.00015 0.00092 1.96841 D10 -2.23349 0.00058 0.00096 -0.00014 0.00081 -2.23267 D11 -0.12551 0.00057 0.00100 -0.00025 0.00075 -0.12476 D12 -1.11098 -0.00057 0.00048 -0.00015 0.00034 -1.11064 D13 0.97123 -0.00058 0.00037 -0.00014 0.00023 0.97147 D14 3.07921 -0.00058 0.00041 -0.00025 0.00017 3.07938 D15 -0.04308 0.00061 0.00026 0.00023 0.00049 -0.04258 D16 3.09960 0.00059 0.00026 -0.00019 0.00006 3.09966 D17 -3.11940 -0.00059 -0.00004 0.00016 0.00012 -3.11928 D18 0.02328 -0.00060 -0.00004 -0.00027 -0.00031 0.02297 D19 0.97007 -0.00058 0.00045 0.00018 0.00063 0.97070 D20 3.07797 -0.00057 0.00060 0.00010 0.00069 3.07867 D21 -1.11215 -0.00057 0.00058 0.00015 0.00074 -1.11141 D22 -2.23455 0.00057 0.00074 0.00026 0.00100 -2.23356 D23 -0.12665 0.00058 0.00088 0.00018 0.00106 -0.12559 D24 1.96641 0.00058 0.00087 0.00023 0.00110 1.96751 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002045 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-5.489197D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796057 -1.231083 1.500898 2 6 0 -0.135422 -0.069433 1.560976 3 6 0 1.124213 0.069482 2.335666 4 6 0 1.475814 1.231058 2.898329 5 1 0 0.888228 2.132786 2.788710 6 1 0 2.377414 1.311696 3.493636 7 1 0 -1.734037 -1.311796 0.964751 8 1 0 -0.433038 -2.132830 1.975735 9 6 0 -0.704370 1.164061 0.903039 10 1 0 -0.994677 1.915575 1.642480 11 1 0 0.029989 1.632566 0.242571 12 1 0 -1.589943 0.916679 0.317207 13 6 0 1.968046 -1.164025 2.546544 14 1 0 2.225557 -1.632943 1.593237 15 1 0 2.890730 -0.916575 3.071969 16 1 0 1.439338 -1.915219 3.139842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337713 0.000000 3 C 2.464902 1.485302 0.000000 4 C 3.629924 2.464929 1.337711 0.000000 5 H 3.976290 2.721206 2.125596 1.081844 0.000000 6 H 4.528536 3.457895 2.110569 1.083409 1.840865 7 H 1.083409 2.110573 3.457880 4.528573 4.697685 8 H 1.081851 2.125608 2.721169 3.976260 4.538960 9 C 2.470335 1.509335 2.567924 2.956158 2.651518 10 H 3.156097 2.164537 2.894522 2.854654 2.215030 11 H 3.235155 2.159249 2.832244 3.050356 2.733060 12 H 2.577646 2.152907 3.486913 4.019937 3.705209 13 C 2.956034 2.567889 1.509326 2.470317 3.477587 14 H 3.049617 2.831929 2.159262 3.235410 4.171129 15 H 4.019898 3.486882 2.152913 2.577686 3.659078 16 H 2.855026 2.894756 2.164496 3.155744 4.100410 6 7 8 9 10 6 H 0.000000 7 H 5.493814 0.000000 8 H 4.697597 1.840866 0.000000 9 C 4.028694 2.682143 3.477613 0.000000 10 H 3.893899 3.379629 4.100742 1.093537 0.000000 11 H 4.022783 3.507507 4.170907 1.093160 1.757777 12 H 5.097613 2.325119 3.659051 1.090247 1.763088 13 C 2.682118 4.028564 2.651342 3.906776 4.367951 14 H 3.507916 4.022004 2.732090 4.109023 4.792109 15 H 2.325185 5.097553 3.705191 4.685941 5.016064 16 H 3.379073 3.894285 2.215467 4.368150 4.779279 11 12 13 14 15 11 H 0.000000 12 H 1.772638 0.000000 13 C 4.109170 4.685996 0.000000 14 H 4.160332 4.763073 1.093156 0.000000 15 H 4.763135 5.570096 1.090251 1.772650 0.000000 16 H 4.792413 5.016319 1.093539 1.757785 1.763076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9039633 3.1869231 2.0600021 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1080995571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.15D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000200 -0.000065 0.000179 Rot= 1.000000 0.000007 -0.000013 -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) = -234.698517108 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001993688 -0.000980022 -0.003069280 2 6 -0.002066750 0.001900168 0.003023744 3 6 -0.001763492 -0.001897544 0.003203240 4 6 0.001838275 0.000976615 -0.003161153 5 1 -0.000001015 -0.000000731 0.000001930 6 1 0.000001198 0.000000038 -0.000002435 7 1 0.000000634 0.000001475 0.000000151 8 1 -0.000001636 0.000000951 -0.000000497 9 6 -0.000001672 -0.000008296 0.000004150 10 1 0.000000099 0.000001453 0.000000210 11 1 -0.000000194 0.000002501 -0.000001007 12 1 -0.000000932 0.000000960 -0.000000351 13 6 0.000000588 0.000004685 0.000004125 14 1 0.000001051 -0.000000054 0.000000358 15 1 0.000000732 -0.000000147 -0.000001597 16 1 -0.000000574 -0.000002053 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203240 RMS 0.001142715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003206519 RMS 0.000644241 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-08 DEPred=-5.49D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.06D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00275 0.00348 0.01297 0.01922 0.02849 Eigenvalues --- 0.03021 0.03676 0.03702 0.05878 0.06287 Eigenvalues --- 0.07057 0.07146 0.11160 0.12846 0.14192 Eigenvalues --- 0.14531 0.15490 0.15798 0.16001 0.16011 Eigenvalues --- 0.16098 0.16501 0.19338 0.20236 0.24781 Eigenvalues --- 0.30795 0.31881 0.33618 0.33982 0.34242 Eigenvalues --- 0.34342 0.34724 0.34778 0.34936 0.35152 Eigenvalues --- 0.35524 0.35608 0.38689 0.41802 0.58502 Eigenvalues --- 0.588961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.69492364D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.11213 -0.11213 0.00000 Iteration 1 RMS(Cart)= 0.00007426 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52791 0.00000 -0.00000 0.00001 0.00000 2.52792 R2 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R3 2.04440 -0.00000 0.00000 -0.00000 -0.00000 2.04440 R4 2.80681 0.00000 0.00001 -0.00001 -0.00000 2.80681 R5 2.85223 -0.00000 -0.00001 -0.00000 -0.00001 2.85222 R6 2.52791 0.00000 -0.00000 0.00001 0.00000 2.52791 R7 2.85221 -0.00000 0.00000 -0.00001 -0.00000 2.85221 R8 2.04439 -0.00000 0.00000 -0.00000 -0.00000 2.04439 R9 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 R10 2.06649 0.00000 -0.00000 0.00000 0.00000 2.06649 R11 2.06577 0.00000 0.00000 0.00001 0.00001 2.06578 R12 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R13 2.06577 -0.00000 -0.00000 0.00000 0.00000 2.06577 R14 2.06028 -0.00000 -0.00000 0.00000 -0.00000 2.06027 R15 2.06649 0.00000 -0.00000 0.00000 0.00000 2.06649 A1 2.11120 -0.00000 0.00000 -0.00002 -0.00002 2.11118 A2 2.13932 0.00000 0.00000 0.00002 0.00002 2.13934 A3 2.03266 0.00000 -0.00001 0.00001 0.00000 2.03266 A4 2.12171 -0.00004 0.00002 -0.00000 0.00002 2.12172 A5 2.09896 0.00012 0.00001 -0.00002 -0.00002 2.09894 A6 2.06077 -0.00002 -0.00002 0.00002 0.00000 2.06078 A7 2.12175 -0.00004 0.00001 -0.00001 -0.00000 2.12175 A8 2.06074 -0.00002 -0.00001 0.00002 0.00002 2.06075 A9 2.09894 0.00012 0.00000 -0.00002 -0.00002 2.09893 A10 2.13932 0.00000 -0.00000 0.00001 0.00000 2.13932 A11 2.11120 -0.00000 0.00001 -0.00001 -0.00000 2.11119 A12 2.03267 0.00000 -0.00001 0.00001 0.00000 2.03267 A13 1.94652 0.00000 0.00001 0.00000 0.00001 1.94653 A14 1.93949 0.00000 -0.00001 0.00002 0.00001 1.93950 A15 1.93369 0.00000 0.00000 0.00001 0.00001 1.93371 A16 1.86748 -0.00000 -0.00000 -0.00002 -0.00002 1.86746 A17 1.87931 -0.00000 0.00001 -0.00001 0.00000 1.87931 A18 1.89469 -0.00000 0.00000 -0.00001 -0.00001 1.89468 A19 1.93952 0.00000 -0.00001 0.00001 0.00001 1.93953 A20 1.93371 0.00000 -0.00000 0.00001 0.00001 1.93371 A21 1.94647 0.00000 -0.00001 0.00001 -0.00000 1.94647 A22 1.89470 -0.00000 0.00001 -0.00002 -0.00001 1.89470 A23 1.86749 -0.00000 -0.00000 -0.00001 -0.00002 1.86748 A24 1.87928 0.00000 0.00001 0.00000 0.00001 1.87930 D1 3.09977 0.00059 0.00005 -0.00004 0.00001 3.09977 D2 0.02295 -0.00059 -0.00002 0.00000 -0.00002 0.02293 D3 -0.04257 0.00059 0.00006 -0.00002 0.00004 -0.04253 D4 -3.11940 -0.00059 -0.00001 0.00003 0.00002 -3.11938 D5 -2.61799 -0.00321 -0.00000 0.00000 -0.00000 -2.61800 D6 0.46007 -0.00204 0.00004 -0.00007 -0.00003 0.46004 D7 0.46020 -0.00204 0.00007 -0.00005 0.00002 0.46022 D8 -2.74493 -0.00087 0.00011 -0.00011 -0.00001 -2.74493 D9 1.96841 0.00057 0.00010 0.00001 0.00011 1.96852 D10 -2.23267 0.00057 0.00009 0.00000 0.00009 -2.23258 D11 -0.12476 0.00057 0.00008 0.00001 0.00009 -0.12467 D12 -1.11064 -0.00057 0.00004 0.00005 0.00009 -1.11056 D13 0.97147 -0.00057 0.00003 0.00004 0.00007 0.97154 D14 3.07938 -0.00057 0.00002 0.00005 0.00007 3.07945 D15 -0.04258 0.00060 0.00006 -0.00002 0.00004 -0.04255 D16 3.09966 0.00060 0.00001 0.00005 0.00006 3.09972 D17 -3.11928 -0.00059 0.00001 0.00005 0.00006 -3.11921 D18 0.02297 -0.00059 -0.00003 0.00012 0.00009 0.02306 D19 0.97070 -0.00057 0.00007 0.00008 0.00015 0.97085 D20 3.07867 -0.00057 0.00008 0.00007 0.00015 3.07881 D21 -1.11141 -0.00057 0.00008 0.00008 0.00017 -1.11125 D22 -2.23356 0.00057 0.00011 0.00001 0.00012 -2.23343 D23 -0.12559 0.00057 0.00012 0.00000 0.00012 -0.12547 D24 1.96751 0.00057 0.00012 0.00002 0.00014 1.96766 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.222944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0819 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3377 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0903 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9628 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.5742 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5648 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2614 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 118.0736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5672 -DE/DX = 0.0 ! ! A8 A(2,3,13) 118.0715 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.2607 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.5739 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9626 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4635 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5275 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.1245 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7924 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9988 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.6765 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5576 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.1264 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.7932 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.5247 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5586 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9995 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.6749 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.6036 -DE/DX = 0.0006 ! ! D2 D(7,1,2,9) 1.3147 -DE/DX = -0.0006 ! ! D3 D(8,1,2,3) -2.4394 -DE/DX = 0.0006 ! ! D4 D(8,1,2,9) -178.7282 -DE/DX = -0.0006 ! ! D5 D(1,2,3,4) -150.0 -DE/DX = -0.0032 ! ! D6 D(1,2,3,13) 26.36 -DE/DX = -0.002 ! ! D7 D(9,2,3,4) 26.3673 -DE/DX = -0.002 ! ! D8 D(9,2,3,13) -157.2727 -DE/DX = -0.0009 ! ! D9 D(1,2,9,10) 112.7814 -DE/DX = 0.0006 ! ! D10 D(1,2,9,11) -127.9227 -DE/DX = 0.0006 ! ! D11 D(1,2,9,12) -7.1482 -DE/DX = 0.0006 ! ! D12 D(3,2,9,10) -63.6351 -DE/DX = -0.0006 ! ! D13 D(3,2,9,11) 55.6609 -DE/DX = -0.0006 ! ! D14 D(3,2,9,12) 176.4353 -DE/DX = -0.0006 ! ! D15 D(2,3,4,5) -2.4399 -DE/DX = 0.0006 ! ! D16 D(2,3,4,6) 177.5977 -DE/DX = 0.0006 ! ! D17 D(13,3,4,5) -178.7214 -DE/DX = -0.0006 ! ! D18 D(13,3,4,6) 1.3163 -DE/DX = -0.0006 ! ! D19 D(2,3,13,14) 55.6171 -DE/DX = -0.0006 ! ! D20 D(2,3,13,15) 176.3946 -DE/DX = -0.0006 ! ! D21 D(2,3,13,16) -63.6792 -DE/DX = -0.0006 ! ! D22 D(4,3,13,14) -127.9734 -DE/DX = 0.0006 ! ! D23 D(4,3,13,15) -7.1959 -DE/DX = 0.0006 ! ! D24 D(4,3,13,16) 112.7302 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878464 RMS(Int)= 0.01027558 Iteration 2 RMS(Cart)= 0.00032727 RMS(Int)= 0.01027488 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01027488 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027488 Iteration 1 RMS(Cart)= 0.01139125 RMS(Int)= 0.00622808 Iteration 2 RMS(Cart)= 0.00690573 RMS(Int)= 0.00693092 Iteration 3 RMS(Cart)= 0.00418377 RMS(Int)= 0.00791559 Iteration 4 RMS(Cart)= 0.00253366 RMS(Int)= 0.00864980 Iteration 5 RMS(Cart)= 0.00153398 RMS(Int)= 0.00913217 Iteration 6 RMS(Cart)= 0.00092859 RMS(Int)= 0.00943576 Iteration 7 RMS(Cart)= 0.00056206 RMS(Int)= 0.00962334 Iteration 8 RMS(Cart)= 0.00034019 RMS(Int)= 0.00973819 Iteration 9 RMS(Cart)= 0.00020589 RMS(Int)= 0.00980816 Iteration 10 RMS(Cart)= 0.00012461 RMS(Int)= 0.00985067 Iteration 11 RMS(Cart)= 0.00007542 RMS(Int)= 0.00987646 Iteration 12 RMS(Cart)= 0.00004564 RMS(Int)= 0.00989209 Iteration 13 RMS(Cart)= 0.00002762 RMS(Int)= 0.00990156 Iteration 14 RMS(Cart)= 0.00001672 RMS(Int)= 0.00990729 Iteration 15 RMS(Cart)= 0.00001012 RMS(Int)= 0.00991076 Iteration 16 RMS(Cart)= 0.00000612 RMS(Int)= 0.00991286 Iteration 17 RMS(Cart)= 0.00000371 RMS(Int)= 0.00991413 Iteration 18 RMS(Cart)= 0.00000224 RMS(Int)= 0.00991490 Iteration 19 RMS(Cart)= 0.00000136 RMS(Int)= 0.00991537 Iteration 20 RMS(Cart)= 0.00000082 RMS(Int)= 0.00991565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817822 -1.216811 1.534977 2 6 0 -0.126673 -0.071401 1.547107 3 6 0 1.132651 0.071449 2.321586 4 6 0 1.455217 1.216774 2.933118 5 1 0 0.851197 2.110676 2.851949 6 1 0 2.348598 1.291434 3.541470 7 1 0 -1.763775 -1.291512 1.012108 8 1 0 -0.472781 -2.110755 2.037283 9 6 0 -0.689484 1.155359 0.871521 10 1 0 -0.959815 1.925734 1.599085 11 1 0 0.041199 1.600664 0.191156 12 1 0 -1.586347 0.907197 0.303427 13 6 0 1.989471 -1.155321 2.519045 14 1 0 2.266445 -1.601027 1.560032 15 1 0 2.901396 -0.907067 3.062596 16 1 0 1.462309 -1.925396 3.089129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337834 0.000000 3 C 2.466316 1.485302 0.000000 4 C 3.611626 2.466333 1.337830 0.000000 5 H 3.948698 2.724024 2.125782 1.081891 0.000000 6 H 4.510380 3.458580 2.110690 1.083419 1.840872 7 H 1.083420 2.110686 3.458565 4.510397 4.668830 8 H 1.081897 2.125801 2.724014 3.948689 4.498564 9 C 2.466543 1.509341 2.568603 2.975516 2.684851 10 H 3.146405 2.164572 2.887697 2.848621 2.209895 11 H 3.237582 2.159302 2.840510 3.108886 2.827725 12 H 2.572694 2.152914 3.487748 4.032645 3.726251 13 C 2.975410 2.568582 1.509336 2.466520 3.474655 14 H 3.108208 2.840236 2.159313 3.237818 4.177167 15 H 4.032635 3.487729 2.152917 2.572722 3.654376 16 H 2.848943 2.887905 2.164529 3.146049 4.088959 6 7 8 9 10 6 H 0.000000 7 H 5.475481 0.000000 8 H 4.668796 1.840872 0.000000 9 C 4.046862 2.676012 3.474689 0.000000 10 H 3.888546 3.367724 4.089311 1.093574 0.000000 11 H 4.079745 3.506647 4.176960 1.093203 1.757829 12 H 5.110417 2.316901 3.654356 1.090265 1.763148 13 C 2.675992 4.046759 2.684704 3.902611 4.363200 14 H 3.507019 4.079056 2.826828 4.099906 4.779992 15 H 2.316962 5.110393 3.726286 4.684958 5.007552 16 H 3.367212 3.888887 2.210274 4.363375 4.787287 11 12 13 14 15 11 H 0.000000 12 H 1.772684 0.000000 13 C 4.100034 4.685021 0.000000 14 H 4.132356 4.765947 1.093195 0.000000 15 H 4.765984 5.571751 1.090269 1.772694 0.000000 16 H 4.780261 5.007796 1.093578 1.757837 1.763143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9190659 3.1485033 2.0713538 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0109071190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.37D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002284 0.000049 -0.003717 Rot= 1.000000 -0.000005 -0.000000 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) = -234.697534004 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003184627 -0.001503093 -0.003454543 2 6 -0.004760399 0.002843648 0.004255394 3 6 -0.001649060 -0.002846158 0.006175435 4 6 0.001649066 0.001506125 -0.004404931 5 1 0.000020825 0.000135777 -0.000169585 6 1 -0.000027204 -0.000039486 -0.000055235 7 1 0.000060812 0.000039475 -0.000000585 8 1 0.000137490 -0.000137028 -0.000095223 9 6 0.000911726 0.000161894 -0.000833454 10 1 0.000145062 -0.000102902 -0.000001771 11 1 0.000002270 0.000206596 -0.000013187 12 1 0.000029411 0.000035241 -0.000029944 13 6 0.000331027 -0.000162381 -0.001191724 14 1 0.000011783 -0.000206990 -0.000008532 15 1 0.000015128 -0.000035753 -0.000041910 16 1 -0.000062566 0.000105035 -0.000130206 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175435 RMS 0.001767221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004195518 RMS 0.000923742 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00348 0.01296 0.01932 0.02848 Eigenvalues --- 0.03021 0.03676 0.03702 0.05877 0.06287 Eigenvalues --- 0.07057 0.07146 0.11160 0.12845 0.14190 Eigenvalues --- 0.14530 0.15489 0.15797 0.16001 0.16011 Eigenvalues --- 0.16098 0.16500 0.19307 0.20208 0.24727 Eigenvalues --- 0.30783 0.31872 0.33618 0.33980 0.34232 Eigenvalues --- 0.34340 0.34722 0.34766 0.34928 0.35145 Eigenvalues --- 0.35523 0.35608 0.38625 0.41707 0.58499 Eigenvalues --- 0.588921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03381115D-04 EMin= 2.74991705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03253578 RMS(Int)= 0.00039987 Iteration 2 RMS(Cart)= 0.00064075 RMS(Int)= 0.00006349 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006349 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00001383 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00001759 Iteration 4 RMS(Cart)= 0.00000566 RMS(Int)= 0.00001922 Iteration 5 RMS(Cart)= 0.00000343 RMS(Int)= 0.00002030 Iteration 6 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002098 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002141 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52814 -0.00035 0.00000 -0.00152 -0.00152 2.52662 R2 2.04737 -0.00006 0.00000 -0.00001 -0.00001 2.04736 R3 2.04449 0.00011 0.00000 0.00017 0.00017 2.04465 R4 2.80681 0.00019 0.00000 0.00422 0.00422 2.81103 R5 2.85224 0.00023 0.00000 -0.00066 -0.00066 2.85158 R6 2.52813 -0.00035 0.00000 -0.00158 -0.00158 2.52656 R7 2.85223 0.00023 0.00000 -0.00039 -0.00039 2.85184 R8 2.04448 0.00011 0.00000 0.00030 0.00030 2.04478 R9 2.04737 -0.00006 0.00000 0.00002 0.00002 2.04739 R10 2.06656 -0.00011 0.00000 -0.00016 -0.00016 2.06640 R11 2.06585 0.00009 0.00000 0.00034 0.00034 2.06619 R12 2.06030 -0.00002 0.00000 0.00022 0.00022 2.06052 R13 2.06584 0.00009 0.00000 0.00012 0.00012 2.06596 R14 2.06031 -0.00002 0.00000 0.00011 0.00011 2.06041 R15 2.06656 -0.00011 0.00000 -0.00010 -0.00010 2.06646 A1 2.11119 -0.00005 0.00000 -0.00043 -0.00043 2.11076 A2 2.13940 0.00001 0.00000 -0.00010 -0.00010 2.13930 A3 2.03259 0.00004 0.00000 0.00053 0.00053 2.03312 A4 2.12362 -0.00072 0.00000 -0.00104 -0.00123 2.12239 A5 2.09345 0.00170 0.00000 0.00791 0.00774 2.10118 A6 2.06165 -0.00080 0.00000 -0.00374 -0.00392 2.05772 A7 2.12364 -0.00074 0.00000 -0.00172 -0.00190 2.12175 A8 2.06163 -0.00079 0.00000 -0.00326 -0.00344 2.05819 A9 2.09342 0.00170 0.00000 0.00804 0.00788 2.10130 A10 2.13938 0.00000 0.00000 -0.00061 -0.00061 2.13877 A11 2.11120 -0.00004 0.00000 0.00012 0.00012 2.11132 A12 2.03260 0.00004 0.00000 0.00049 0.00049 2.03309 A13 1.94652 -0.00022 0.00000 0.00048 0.00048 1.94700 A14 1.93951 0.00022 0.00000 -0.00134 -0.00134 1.93817 A15 1.93367 0.00008 0.00000 0.00184 0.00184 1.93551 A16 1.86746 -0.00009 0.00000 -0.00218 -0.00218 1.86528 A17 1.87933 0.00007 0.00000 0.00020 0.00020 1.87953 A18 1.89468 -0.00007 0.00000 0.00093 0.00093 1.89561 A19 1.93954 0.00022 0.00000 -0.00145 -0.00146 1.93808 A20 1.93368 0.00008 0.00000 0.00162 0.00162 1.93530 A21 1.94647 -0.00023 0.00000 0.00022 0.00022 1.94669 A22 1.89470 -0.00007 0.00000 0.00097 0.00098 1.89568 A23 1.86748 -0.00009 0.00000 -0.00198 -0.00198 1.86549 A24 1.87932 0.00007 0.00000 0.00059 0.00059 1.87991 D1 3.08040 0.00098 0.00000 0.01665 0.01673 3.09712 D2 0.04227 -0.00095 0.00000 -0.01922 -0.01930 0.02297 D3 -0.06191 0.00081 0.00000 0.01892 0.01899 -0.04292 D4 -3.10004 -0.00113 0.00000 -0.01696 -0.01703 -3.11707 D5 -2.51328 -0.00420 0.00000 0.00000 0.00001 -2.51327 D6 0.52649 -0.00215 0.00000 0.03509 0.03500 0.56149 D7 0.52667 -0.00215 0.00000 0.03591 0.03583 0.56250 D8 -2.71674 -0.00011 0.00000 0.07100 0.07082 -2.64593 D9 1.94987 0.00096 0.00000 0.02750 0.02755 1.97741 D10 -2.25122 0.00084 0.00000 0.02417 0.02421 -2.22701 D11 -0.14332 0.00096 0.00000 0.02569 0.02573 -0.11758 D12 -1.09190 -0.00091 0.00000 -0.00725 -0.00729 -1.09919 D13 0.99020 -0.00103 0.00000 -0.01058 -0.01062 0.97957 D14 3.09810 -0.00091 0.00000 -0.00906 -0.00910 3.08900 D15 -0.06192 0.00081 0.00000 0.01943 0.01950 -0.04243 D16 3.08035 0.00098 0.00000 0.01882 0.01888 3.09923 D17 -3.09988 -0.00113 0.00000 -0.01562 -0.01568 -3.11556 D18 0.04240 -0.00095 0.00000 -0.01624 -0.01630 0.02610 D19 0.98951 -0.00103 0.00000 -0.00900 -0.00905 0.98046 D20 3.09747 -0.00091 0.00000 -0.00765 -0.00770 3.08977 D21 -1.09259 -0.00091 0.00000 -0.00567 -0.00572 -1.09831 D22 -2.25208 0.00084 0.00000 0.02488 0.02494 -2.22714 D23 -0.14412 0.00095 0.00000 0.02623 0.02628 -0.11784 D24 1.94901 0.00096 0.00000 0.02822 0.02827 1.97727 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.071320 0.001800 NO RMS Displacement 0.032627 0.001200 NO Predicted change in Energy=-1.044095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832766 -1.215830 1.558595 2 6 0 -0.142281 -0.070952 1.570321 3 6 0 1.119238 0.070639 2.345741 4 6 0 1.440464 1.215646 2.956750 5 1 0 0.826040 2.103761 2.889140 6 1 0 2.342619 1.296308 3.551253 7 1 0 -1.771429 -1.294705 1.023356 8 1 0 -0.495523 -2.104795 2.075024 9 6 0 -0.674451 1.148758 0.858875 10 1 0 -0.936977 1.942413 1.563795 11 1 0 0.073573 1.563774 0.177916 12 1 0 -1.569566 0.905136 0.285857 13 6 0 1.994572 -1.148952 2.500186 14 1 0 2.265240 -1.563873 1.525614 15 1 0 2.909449 -0.904821 3.040748 16 1 0 1.483583 -1.942506 3.052417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337031 0.000000 3 C 2.466763 1.487533 0.000000 4 C 3.610330 2.466293 1.336996 0.000000 5 H 3.942292 2.721452 2.124813 1.082052 0.000000 6 H 4.512714 3.459511 2.110020 1.083431 1.841300 7 H 1.083416 2.109708 3.459599 4.511777 4.666644 8 H 1.081985 2.125094 2.722729 3.943452 4.485672 9 C 2.471021 1.508990 2.567184 2.979668 2.699163 10 H 3.159966 2.164537 2.888425 2.849692 2.211516 11 H 3.233253 2.158174 2.832373 3.116329 2.865053 12 H 2.580937 2.154006 3.488435 4.036133 3.735334 13 C 2.980756 2.567659 1.509127 2.471196 3.478059 14 H 3.117670 2.833191 2.158138 3.233285 4.169177 15 H 4.037038 3.488631 2.153929 2.580959 3.662668 16 H 2.850444 2.888383 2.164461 3.159895 4.102597 6 7 8 9 10 6 H 0.000000 7 H 5.479872 0.000000 8 H 4.669240 1.841246 0.000000 9 C 4.046403 2.683455 3.478022 0.000000 10 H 3.888855 3.386343 4.103185 1.093490 0.000000 11 H 4.074250 3.505668 4.169087 1.093382 1.756485 12 H 5.110873 2.328939 3.662564 1.090382 1.763303 13 C 2.684246 4.047843 2.700920 3.885493 4.362035 14 H 3.505686 4.076692 2.866402 4.055205 4.748652 15 H 2.329566 5.111995 3.737164 4.671412 5.008305 16 H 3.387728 3.889966 2.213254 4.361725 4.813284 11 12 13 14 15 11 H 0.000000 12 H 1.773517 0.000000 13 C 4.054881 4.671789 0.000000 14 H 4.049922 4.726388 1.093257 0.000000 15 H 4.725670 5.561200 1.090324 1.773411 0.000000 16 H 4.748145 5.008457 1.093525 1.756553 1.763526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8938331 3.1434520 2.0809376 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9745940995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.82D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.007952 -0.000411 0.012971 Rot= 1.000000 0.000026 -0.000004 -0.000037 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697644646 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002138322 -0.001135302 -0.003104227 2 6 -0.002358185 0.002260375 0.003125378 3 6 -0.001732173 -0.002366538 0.003601480 4 6 0.001843286 0.001251703 -0.003378999 5 1 0.000000638 0.000016010 -0.000047402 6 1 -0.000030290 -0.000002833 0.000066147 7 1 -0.000011038 -0.000057238 -0.000022992 8 1 0.000066828 -0.000032075 0.000040992 9 6 0.000113335 0.000205404 -0.000139144 10 1 0.000035253 -0.000031031 0.000051466 11 1 -0.000032119 -0.000048933 0.000027355 12 1 0.000017071 -0.000027345 0.000009190 13 6 -0.000043646 -0.000087967 -0.000210735 14 1 0.000010578 -0.000006251 -0.000021305 15 1 0.000012060 0.000009498 0.000016922 16 1 -0.000029919 0.000052523 -0.000014124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601480 RMS 0.001242075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003364888 RMS 0.000680974 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 37 out of 61 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= -1.11D-04 DEPred=-1.04D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 9.6547D-01 3.6516D-01 Trust test= 1.06D+00 RLast= 1.22D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00348 0.01265 0.01920 0.02829 Eigenvalues --- 0.03031 0.03671 0.03707 0.05873 0.06292 Eigenvalues --- 0.07043 0.07156 0.11160 0.12843 0.14230 Eigenvalues --- 0.14512 0.15474 0.15798 0.16001 0.16011 Eigenvalues --- 0.16097 0.16503 0.19337 0.19858 0.24776 Eigenvalues --- 0.30779 0.31855 0.33609 0.33979 0.34243 Eigenvalues --- 0.34344 0.34719 0.34787 0.34935 0.35147 Eigenvalues --- 0.35529 0.35608 0.38701 0.41416 0.58509 Eigenvalues --- 0.588801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46253228D-06 EMin= 2.72016269D-03 Quartic linear search produced a step of 0.09737. Iteration 1 RMS(Cart)= 0.00372873 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000245 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52662 -0.00006 -0.00015 -0.00005 -0.00020 2.52642 R2 2.04736 0.00002 -0.00000 0.00009 0.00009 2.04745 R3 2.04465 0.00007 0.00002 0.00011 0.00013 2.04478 R4 2.81103 -0.00008 0.00041 0.00001 0.00042 2.81145 R5 2.85158 0.00006 -0.00006 0.00011 0.00005 2.85163 R6 2.52656 -0.00002 -0.00015 -0.00002 -0.00017 2.52639 R7 2.85184 -0.00003 -0.00004 -0.00015 -0.00018 2.85165 R8 2.04478 0.00002 0.00003 0.00000 0.00003 2.04481 R9 2.04739 0.00001 0.00000 0.00005 0.00006 2.04744 R10 2.06640 0.00000 -0.00002 -0.00002 -0.00003 2.06637 R11 2.06619 -0.00006 0.00003 -0.00018 -0.00014 2.06605 R12 2.06052 -0.00001 0.00002 -0.00002 -0.00000 2.06052 R13 2.06596 0.00002 0.00001 0.00007 0.00008 2.06604 R14 2.06041 0.00002 0.00001 0.00008 0.00009 2.06051 R15 2.06646 -0.00003 -0.00001 -0.00012 -0.00013 2.06633 A1 2.11076 0.00010 -0.00004 0.00066 0.00062 2.11138 A2 2.13930 -0.00010 -0.00001 -0.00061 -0.00062 2.13868 A3 2.03312 0.00000 0.00005 -0.00005 0.00000 2.03312 A4 2.12239 -0.00026 -0.00012 -0.00033 -0.00046 2.12192 A5 2.10118 0.00046 0.00075 0.00061 0.00134 2.10253 A6 2.05772 -0.00013 -0.00038 -0.00032 -0.00072 2.05701 A7 2.12175 -0.00010 -0.00018 0.00010 -0.00011 2.12164 A8 2.05819 -0.00026 -0.00033 -0.00066 -0.00101 2.05718 A9 2.10130 0.00044 0.00077 0.00057 0.00132 2.10262 A10 2.13877 -0.00004 -0.00006 -0.00025 -0.00031 2.13847 A11 2.11132 0.00004 0.00001 0.00025 0.00026 2.11158 A12 2.03309 0.00000 0.00005 -0.00000 0.00004 2.03314 A13 1.94700 -0.00008 0.00005 -0.00037 -0.00032 1.94668 A14 1.93817 -0.00001 -0.00013 -0.00029 -0.00042 1.93775 A15 1.93551 -0.00002 0.00018 -0.00020 -0.00003 1.93549 A16 1.86528 0.00005 -0.00021 0.00043 0.00022 1.86550 A17 1.87953 0.00006 0.00002 0.00036 0.00038 1.87992 A18 1.89561 0.00002 0.00009 0.00012 0.00021 1.89582 A19 1.93808 0.00002 -0.00014 -0.00010 -0.00024 1.93784 A20 1.93530 0.00000 0.00016 -0.00001 0.00014 1.93544 A21 1.94669 -0.00008 0.00002 -0.00024 -0.00022 1.94646 A22 1.89568 0.00000 0.00009 -0.00001 0.00009 1.89576 A23 1.86549 0.00003 -0.00019 0.00031 0.00011 1.86561 A24 1.87991 0.00003 0.00006 0.00008 0.00014 1.88004 D1 3.09712 0.00066 0.00163 0.00041 0.00205 3.09917 D2 0.02297 -0.00061 -0.00188 0.00103 -0.00085 0.02212 D3 -0.04292 0.00063 0.00185 -0.00042 0.00143 -0.04149 D4 -3.11707 -0.00064 -0.00166 0.00020 -0.00147 -3.11854 D5 -2.51327 -0.00336 0.00000 0.00000 0.00000 -2.51327 D6 0.56149 -0.00210 0.00341 0.00019 0.00358 0.56507 D7 0.56250 -0.00210 0.00349 -0.00057 0.00290 0.56540 D8 -2.64593 -0.00084 0.00690 -0.00039 0.00649 -2.63944 D9 1.97741 0.00062 0.00268 0.00225 0.00493 1.98235 D10 -2.22701 0.00062 0.00236 0.00236 0.00472 -2.22229 D11 -0.11758 0.00062 0.00251 0.00217 0.00468 -0.11290 D12 -1.09919 -0.00060 -0.00071 0.00285 0.00213 -1.09706 D13 0.97957 -0.00060 -0.00103 0.00296 0.00192 0.98149 D14 3.08900 -0.00060 -0.00089 0.00277 0.00188 3.09088 D15 -0.04243 0.00060 0.00190 -0.00101 0.00089 -0.04153 D16 3.09923 0.00057 0.00184 -0.00219 -0.00034 3.09889 D17 -3.11556 -0.00067 -0.00153 -0.00116 -0.00269 -3.11825 D18 0.02610 -0.00070 -0.00159 -0.00233 -0.00392 0.02217 D19 0.98046 -0.00062 -0.00088 0.00240 0.00151 0.98198 D20 3.08977 -0.00060 -0.00075 0.00231 0.00156 3.09133 D21 -1.09831 -0.00061 -0.00056 0.00224 0.00168 -1.09663 D22 -2.22714 0.00061 0.00243 0.00257 0.00500 -2.22214 D23 -0.11784 0.00063 0.00256 0.00248 0.00504 -0.11280 D24 1.97727 0.00062 0.00275 0.00241 0.00516 1.98244 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.011463 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-1.729256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833742 -1.215930 1.561207 2 6 0 -0.143677 -0.070916 1.572371 3 6 0 1.117955 0.070806 2.348006 4 6 0 1.439028 1.215917 2.958704 5 1 0 0.823939 2.103602 2.891232 6 1 0 2.340899 1.296960 3.553640 7 1 0 -1.771558 -1.296548 1.024649 8 1 0 -0.496275 -2.103892 2.079351 9 6 0 -0.672841 1.148308 0.857803 10 1 0 -0.931933 1.944720 1.560856 11 1 0 0.076007 1.558646 0.175038 12 1 0 -1.569242 0.905680 0.286379 13 6 0 1.994490 -1.148360 2.497983 14 1 0 2.266214 -1.558719 1.521728 15 1 0 2.908761 -0.905613 3.040291 16 1 0 1.483763 -1.944660 3.046351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336926 0.000000 3 C 2.466549 1.487753 0.000000 4 C 3.610036 2.466336 1.336906 0.000000 5 H 3.941594 2.721067 2.124570 1.082068 0.000000 6 H 4.512511 3.459715 2.110118 1.083461 1.841364 7 H 1.083463 2.110017 3.459800 4.512307 4.667093 8 H 1.082051 2.124699 2.721622 3.942055 4.483874 9 C 2.471899 1.509016 2.566839 2.979655 2.699586 10 H 3.162175 2.164317 2.886728 2.847207 2.208672 11 H 3.232240 2.157840 2.832157 3.118346 2.869510 12 H 2.582126 2.154009 3.488317 4.035748 3.734648 13 C 2.980102 2.566982 1.509030 2.471964 3.478518 14 H 3.119101 2.832613 2.157912 3.232296 4.167528 15 H 4.036127 3.488393 2.153983 2.582182 3.663888 16 H 2.847372 2.886536 2.164163 3.162108 4.104613 6 7 8 9 10 6 H 0.000000 7 H 5.480364 0.000000 8 H 4.667857 1.841344 0.000000 9 C 4.046265 2.685580 3.478528 0.000000 10 H 3.886156 3.390916 4.104863 1.093473 0.000000 11 H 4.075925 3.505348 4.167505 1.093306 1.756556 12 H 5.110509 2.331477 3.663814 1.090381 1.763536 13 C 2.685889 4.046701 2.700408 3.883236 4.359965 14 H 3.505588 4.076693 2.870453 4.050535 4.743813 15 H 2.331807 5.110874 3.735445 4.670087 5.006402 16 H 3.391184 3.886443 2.209297 4.359716 4.813476 11 12 13 14 15 11 H 0.000000 12 H 1.773586 0.000000 13 C 4.050250 4.670167 0.000000 14 H 4.040859 4.723354 1.093299 0.000000 15 H 4.723001 5.560336 1.090374 1.773540 0.000000 16 H 4.743349 5.006268 1.093455 1.756603 1.763597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8899719 3.1444770 2.0823119 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9825770069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000871 -0.000033 0.001186 Rot= 1.000000 0.000018 -0.000019 -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) = -234.697646456 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045376 -0.001172223 -0.003100732 2 6 -0.002126139 0.002331676 0.003026661 3 6 -0.001758125 -0.002354142 0.003286252 4 6 0.001841417 0.001200736 -0.003210729 5 1 0.000001815 -0.000001701 0.000003084 6 1 -0.000003283 0.000003768 -0.000002388 7 1 -0.000000202 -0.000011040 0.000009395 8 1 0.000006094 -0.000005092 0.000015335 9 6 -0.000009336 0.000052035 -0.000031580 10 1 0.000007922 -0.000017058 0.000007524 11 1 -0.000008909 -0.000016507 0.000003142 12 1 0.000002933 -0.000004605 0.000000954 13 6 0.000007822 -0.000020179 -0.000017803 14 1 -0.000008479 0.000011075 0.000004890 15 1 0.000001606 -0.000000497 0.000004749 16 1 -0.000000511 0.000003754 0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286252 RMS 0.001197828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003280040 RMS 0.000659631 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 37 out of 61 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= -1.81D-06 DEPred=-1.73D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 9.6547D-01 4.9137D-02 Trust test= 1.05D+00 RLast= 1.64D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00267 0.00348 0.01257 0.01913 0.02860 Eigenvalues --- 0.03032 0.03699 0.03707 0.05876 0.06293 Eigenvalues --- 0.07045 0.07159 0.11159 0.12832 0.14209 Eigenvalues --- 0.14491 0.15332 0.15672 0.15999 0.16007 Eigenvalues --- 0.16099 0.16517 0.19105 0.20122 0.24792 Eigenvalues --- 0.30757 0.31704 0.33626 0.33924 0.34212 Eigenvalues --- 0.34362 0.34702 0.34782 0.34936 0.35184 Eigenvalues --- 0.35534 0.35608 0.38347 0.41249 0.58500 Eigenvalues --- 0.588351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03596764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15311 -0.15311 Iteration 1 RMS(Cart)= 0.00058881 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52642 -0.00002 -0.00003 0.00000 -0.00003 2.52640 R2 2.04745 -0.00000 0.00001 -0.00002 -0.00001 2.04744 R3 2.04478 0.00001 0.00002 0.00001 0.00003 2.04481 R4 2.81145 -0.00000 0.00006 -0.00003 0.00004 2.81148 R5 2.85163 0.00002 0.00001 0.00005 0.00006 2.85168 R6 2.52639 0.00001 -0.00003 0.00003 0.00000 2.52639 R7 2.85165 0.00000 -0.00003 0.00003 0.00000 2.85166 R8 2.04481 -0.00000 0.00000 -0.00001 -0.00000 2.04481 R9 2.04744 -0.00000 0.00001 -0.00002 -0.00001 2.04744 R10 2.06637 -0.00001 -0.00000 -0.00004 -0.00004 2.06632 R11 2.06605 -0.00001 -0.00002 -0.00001 -0.00003 2.06601 R12 2.06052 -0.00000 -0.00000 -0.00000 -0.00000 2.06052 R13 2.06604 -0.00001 0.00001 -0.00005 -0.00003 2.06600 R14 2.06051 0.00000 0.00001 0.00000 0.00002 2.06053 R15 2.06633 -0.00000 -0.00002 0.00001 -0.00001 2.06631 A1 2.11138 0.00002 0.00009 0.00008 0.00017 2.11155 A2 2.13868 -0.00002 -0.00009 -0.00004 -0.00013 2.13855 A3 2.03312 -0.00000 0.00000 -0.00004 -0.00004 2.03308 A4 2.12192 -0.00011 -0.00007 -0.00015 -0.00023 2.12170 A5 2.10253 0.00016 0.00021 -0.00007 0.00013 2.10266 A6 2.05701 0.00002 -0.00011 0.00022 0.00011 2.05712 A7 2.12164 -0.00005 -0.00002 -0.00004 -0.00006 2.12158 A8 2.05718 -0.00003 -0.00015 0.00015 -0.00001 2.05717 A9 2.10262 0.00015 0.00020 -0.00011 0.00009 2.10272 A10 2.13847 -0.00000 -0.00005 0.00002 -0.00003 2.13843 A11 2.11158 0.00000 0.00004 0.00001 0.00005 2.11164 A12 2.03314 -0.00000 0.00001 -0.00003 -0.00002 2.03311 A13 1.94668 -0.00002 -0.00005 -0.00008 -0.00013 1.94655 A14 1.93775 -0.00000 -0.00006 -0.00001 -0.00007 1.93768 A15 1.93549 -0.00000 -0.00000 -0.00003 -0.00003 1.93545 A16 1.86550 0.00002 0.00003 0.00010 0.00013 1.86563 A17 1.87992 0.00001 0.00006 0.00003 0.00009 1.88001 A18 1.89582 0.00000 0.00003 -0.00001 0.00002 1.89584 A19 1.93784 -0.00001 -0.00004 -0.00008 -0.00011 1.93773 A20 1.93544 0.00000 0.00002 -0.00000 0.00002 1.93546 A21 1.94646 -0.00000 -0.00003 0.00005 0.00002 1.94648 A22 1.89576 0.00001 0.00001 0.00003 0.00004 1.89581 A23 1.86561 0.00001 0.00002 0.00003 0.00005 1.86565 A24 1.88004 -0.00000 0.00002 -0.00003 -0.00000 1.88004 D1 3.09917 0.00061 0.00031 -0.00023 0.00008 3.09925 D2 0.02212 -0.00061 -0.00013 -0.00015 -0.00028 0.02184 D3 -0.04149 0.00062 0.00022 0.00016 0.00038 -0.04111 D4 -3.11854 -0.00060 -0.00022 0.00024 0.00002 -3.11852 D5 -2.51327 -0.00328 0.00000 0.00000 -0.00000 -2.51327 D6 0.56507 -0.00208 0.00055 -0.00006 0.00049 0.56556 D7 0.56540 -0.00209 0.00044 -0.00009 0.00035 0.56575 D8 -2.63944 -0.00089 0.00099 -0.00015 0.00084 -2.63860 D9 1.98235 0.00059 0.00076 0.00027 0.00102 1.98337 D10 -2.22229 0.00059 0.00072 0.00033 0.00106 -2.22123 D11 -0.11290 0.00059 0.00072 0.00030 0.00101 -0.11189 D12 -1.09706 -0.00058 0.00033 0.00036 0.00069 -1.09637 D13 0.98149 -0.00058 0.00029 0.00043 0.00072 0.98222 D14 3.09088 -0.00058 0.00029 0.00039 0.00068 3.09156 D15 -0.04153 0.00061 0.00014 0.00024 0.00037 -0.04116 D16 3.09889 0.00061 -0.00005 0.00033 0.00028 3.09917 D17 -3.11825 -0.00061 -0.00041 0.00029 -0.00013 -3.11837 D18 0.02217 -0.00061 -0.00060 0.00038 -0.00022 0.02195 D19 0.98198 -0.00059 0.00023 -0.00005 0.00018 0.98216 D20 3.09133 -0.00059 0.00024 -0.00007 0.00017 3.09149 D21 -1.09663 -0.00059 0.00026 -0.00007 0.00019 -1.09644 D22 -2.22214 0.00059 0.00077 -0.00011 0.00066 -2.22149 D23 -0.11280 0.00059 0.00077 -0.00013 0.00065 -0.11215 D24 1.98244 0.00059 0.00079 -0.00012 0.00067 1.98310 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001717 0.001800 YES RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-5.508737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0835 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4878 -DE/DX = 0.0 ! ! R5 R(2,9) 1.509 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R7 R(3,13) 1.509 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0821 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0835 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.973 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.5376 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4894 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5772 -DE/DX = -0.0001 ! ! A5 A(1,2,9) 120.4659 -DE/DX = 0.0002 ! ! A6 A(3,2,9) 117.8578 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5608 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.8675 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.4714 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.5251 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9848 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4901 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5364 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.025 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.8951 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8854 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.7113 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6224 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.0303 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8924 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.5241 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6193 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8914 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.7185 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.5694 -DE/DX = 0.0006 ! ! D2 D(7,1,2,9) 1.2674 -DE/DX = -0.0006 ! ! D3 D(8,1,2,3) -2.377 -DE/DX = 0.0006 ! ! D4 D(8,1,2,9) -178.679 -DE/DX = -0.0006 ! ! D5 D(1,2,3,4) -143.9998 -DE/DX = -0.0033 ! ! D6 D(1,2,3,13) 32.3762 -DE/DX = -0.0021 ! ! D7 D(9,2,3,4) 32.3951 -DE/DX = -0.0021 ! ! D8 D(9,2,3,13) -151.2288 -DE/DX = -0.0009 ! ! D9 D(1,2,9,10) 113.58 -DE/DX = 0.0006 ! ! D10 D(1,2,9,11) -127.3277 -DE/DX = 0.0006 ! ! D11 D(1,2,9,12) -6.4689 -DE/DX = 0.0006 ! ! D12 D(3,2,9,10) -62.8568 -DE/DX = -0.0006 ! ! D13 D(3,2,9,11) 56.2355 -DE/DX = -0.0006 ! ! D14 D(3,2,9,12) 177.0943 -DE/DX = -0.0006 ! ! D15 D(2,3,4,5) -2.3797 -DE/DX = 0.0006 ! ! D16 D(2,3,4,6) 177.5533 -DE/DX = 0.0006 ! ! D17 D(13,3,4,5) -178.6625 -DE/DX = -0.0006 ! ! D18 D(13,3,4,6) 1.2705 -DE/DX = -0.0006 ! ! D19 D(2,3,13,14) 56.2632 -DE/DX = -0.0006 ! ! D20 D(2,3,13,15) 177.1199 -DE/DX = -0.0006 ! ! D21 D(2,3,13,16) -62.8321 -DE/DX = -0.0006 ! ! D22 D(4,3,13,14) -127.3195 -DE/DX = 0.0006 ! ! D23 D(4,3,13,15) -6.4628 -DE/DX = 0.0006 ! ! D24 D(4,3,13,16) 113.5853 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878599 RMS(Int)= 0.01028063 Iteration 2 RMS(Cart)= 0.00032769 RMS(Int)= 0.01027993 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.01027993 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01027993 Iteration 1 RMS(Cart)= 0.01140391 RMS(Int)= 0.00623766 Iteration 2 RMS(Cart)= 0.00692054 RMS(Int)= 0.00694119 Iteration 3 RMS(Cart)= 0.00419708 RMS(Int)= 0.00792810 Iteration 4 RMS(Cart)= 0.00254435 RMS(Int)= 0.00866487 Iteration 5 RMS(Cart)= 0.00154204 RMS(Int)= 0.00914947 Iteration 6 RMS(Cart)= 0.00093443 RMS(Int)= 0.00945481 Iteration 7 RMS(Cart)= 0.00056618 RMS(Int)= 0.00964368 Iteration 8 RMS(Cart)= 0.00034304 RMS(Int)= 0.00975944 Iteration 9 RMS(Cart)= 0.00020783 RMS(Int)= 0.00983004 Iteration 10 RMS(Cart)= 0.00012591 RMS(Int)= 0.00987298 Iteration 11 RMS(Cart)= 0.00007628 RMS(Int)= 0.00989905 Iteration 12 RMS(Cart)= 0.00004621 RMS(Int)= 0.00991487 Iteration 13 RMS(Cart)= 0.00002800 RMS(Int)= 0.00992446 Iteration 14 RMS(Cart)= 0.00001696 RMS(Int)= 0.00993028 Iteration 15 RMS(Cart)= 0.00001028 RMS(Int)= 0.00993380 Iteration 16 RMS(Cart)= 0.00000623 RMS(Int)= 0.00993594 Iteration 17 RMS(Cart)= 0.00000377 RMS(Int)= 0.00993723 Iteration 18 RMS(Cart)= 0.00000228 RMS(Int)= 0.00993801 Iteration 19 RMS(Cart)= 0.00000138 RMS(Int)= 0.00993849 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00993878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855107 -1.199206 1.595076 2 6 0 -0.135281 -0.073062 1.559075 3 6 0 1.125932 0.073037 2.334618 4 6 0 1.418429 1.199190 2.993297 5 1 0 0.786891 2.077020 2.953972 6 1 0 2.312376 1.273918 3.600897 7 1 0 -1.800661 -1.273763 1.071361 8 1 0 -0.535199 -2.077180 2.140781 9 6 0 -0.658361 1.138019 0.826323 10 1 0 -0.896538 1.952452 1.516024 11 1 0 0.086004 1.523541 0.124428 12 1 0 -1.566103 0.895642 0.272947 13 6 0 2.015877 -1.138013 2.470880 14 1 0 2.306356 -1.523686 1.489949 15 1 0 2.919347 -0.895572 3.031183 16 1 0 1.507827 -1.952337 2.994777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337029 0.000000 3 C 2.467801 1.487773 0.000000 4 C 3.588355 2.467718 1.337024 0.000000 5 H 3.908506 2.723783 2.124734 1.082115 0.000000 6 H 4.491393 3.460407 2.110267 1.083468 1.841355 7 H 1.083471 2.110223 3.460439 4.491311 4.633293 8 H 1.082115 2.124807 2.724035 3.908714 4.434703 9 C 2.468261 1.509058 2.567653 3.002095 2.738132 10 H 3.152922 2.164272 2.879701 2.847597 2.217464 11 H 3.234478 2.157851 2.840836 3.179775 2.967137 12 H 2.577194 2.154011 3.489157 4.049676 3.757676 13 C 3.002221 2.567682 1.509044 2.468275 3.475662 14 H 3.179810 2.840894 2.157868 3.234582 4.173394 15 H 4.049827 3.489179 2.154006 2.577250 3.659185 16 H 2.847775 2.879708 2.164208 3.152795 4.093548 6 7 8 9 10 6 H 0.000000 7 H 5.459515 0.000000 8 H 4.633626 1.841340 0.000000 9 C 4.067187 2.679848 3.475698 0.000000 10 H 3.886416 3.379886 4.093754 1.093488 0.000000 11 H 4.135805 3.504439 4.173340 1.093327 1.756670 12 H 5.124543 2.323532 3.659131 1.090397 1.763634 13 C 2.679974 4.067315 2.738429 3.877685 4.352572 14 H 3.504672 4.135852 2.967217 4.039136 4.726811 15 H 2.323720 5.124686 3.758045 4.668714 4.996791 16 H 3.379853 3.886655 2.217848 4.352570 4.818200 11 12 13 14 15 11 H 0.000000 12 H 1.773632 0.000000 13 C 4.039074 4.668752 0.000000 14 H 4.010013 4.725482 1.093320 0.000000 15 H 4.725374 5.561975 1.090401 1.773608 0.000000 16 H 4.726755 4.996838 1.093483 1.756673 1.763651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9050923 3.1012568 2.0963348 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8747091021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.27D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002198 0.000150 -0.003474 Rot= 1.000000 -0.000014 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) = -234.696659436 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003208432 -0.001684854 -0.003361557 2 6 -0.004901562 0.003459396 0.004163072 3 6 -0.001513211 -0.003464474 0.006271949 4 6 0.001554068 0.001693531 -0.004384340 5 1 -0.000032093 0.000146861 -0.000157361 6 1 -0.000006483 -0.000026626 -0.000079956 7 1 0.000073460 0.000024743 -0.000029115 8 1 0.000152830 -0.000146693 -0.000037909 9 6 0.000924149 0.000081334 -0.000877882 10 1 0.000214142 -0.000093932 0.000066613 11 1 -0.000018340 0.000209609 -0.000059186 12 1 0.000044908 0.000023089 -0.000054662 13 6 0.000363283 -0.000077948 -0.001224775 14 1 0.000059064 -0.000213897 -0.000013368 15 1 0.000029376 -0.000023886 -0.000061810 16 1 -0.000152022 0.000093746 -0.000159713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271949 RMS 0.001822851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004156373 RMS 0.000929893 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00348 0.01256 0.01922 0.02860 Eigenvalues --- 0.03032 0.03699 0.03707 0.05875 0.06293 Eigenvalues --- 0.07046 0.07160 0.11159 0.12831 0.14207 Eigenvalues --- 0.14491 0.15329 0.15673 0.15999 0.16007 Eigenvalues --- 0.16098 0.16516 0.19082 0.20082 0.24739 Eigenvalues --- 0.30745 0.31697 0.33625 0.33921 0.34202 Eigenvalues --- 0.34360 0.34699 0.34772 0.34929 0.35176 Eigenvalues --- 0.35534 0.35608 0.38295 0.41153 0.58497 Eigenvalues --- 0.588301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56286594D-04 EMin= 2.67690396D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03960970 RMS(Int)= 0.00061320 Iteration 2 RMS(Cart)= 0.00094119 RMS(Int)= 0.00008777 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008777 Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00002094 Iteration 2 RMS(Cart)= 0.00002326 RMS(Int)= 0.00002330 Iteration 3 RMS(Cart)= 0.00001415 RMS(Int)= 0.00002662 Iteration 4 RMS(Cart)= 0.00000860 RMS(Int)= 0.00002911 Iteration 5 RMS(Cart)= 0.00000523 RMS(Int)= 0.00003075 Iteration 6 RMS(Cart)= 0.00000318 RMS(Int)= 0.00003179 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003243 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00003283 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52662 -0.00042 0.00000 -0.00198 -0.00198 2.52464 R2 2.04746 -0.00005 0.00000 0.00002 0.00002 2.04749 R3 2.04490 0.00015 0.00000 0.00056 0.00056 2.04546 R4 2.81148 0.00017 0.00000 0.00488 0.00488 2.81636 R5 2.85171 0.00022 0.00000 -0.00030 -0.00030 2.85141 R6 2.52661 -0.00042 0.00000 -0.00181 -0.00181 2.52480 R7 2.85168 0.00022 0.00000 -0.00055 -0.00055 2.85113 R8 2.04490 0.00014 0.00000 0.00041 0.00041 2.04531 R9 2.04746 -0.00005 0.00000 0.00001 0.00001 2.04747 R10 2.06639 -0.00007 0.00000 -0.00044 -0.00044 2.06595 R11 2.06609 0.00010 0.00000 0.00005 0.00005 2.06614 R12 2.06055 -0.00001 0.00000 0.00020 0.00020 2.06075 R13 2.06608 0.00010 0.00000 0.00001 0.00001 2.06608 R14 2.06056 -0.00001 0.00000 0.00029 0.00029 2.06085 R15 2.06638 -0.00008 0.00000 -0.00026 -0.00026 2.06612 A1 2.11156 -0.00002 0.00000 0.00144 0.00144 2.11300 A2 2.13862 -0.00003 0.00000 -0.00176 -0.00176 2.13686 A3 2.03301 0.00006 0.00000 0.00031 0.00031 2.03332 A4 2.12359 -0.00082 0.00000 -0.00302 -0.00327 2.12032 A5 2.09719 0.00181 0.00000 0.01007 0.00985 2.10704 A6 2.05799 -0.00082 0.00000 -0.00351 -0.00375 2.05424 A7 2.12348 -0.00082 0.00000 -0.00225 -0.00251 2.12097 A8 2.05804 -0.00082 0.00000 -0.00400 -0.00425 2.05380 A9 2.09723 0.00181 0.00000 0.00986 0.00963 2.10686 A10 2.13850 -0.00003 0.00000 -0.00132 -0.00132 2.13718 A11 2.11165 -0.00003 0.00000 0.00087 0.00087 2.11251 A12 2.03304 0.00006 0.00000 0.00045 0.00045 2.03349 A13 1.94655 -0.00032 0.00000 -0.00130 -0.00130 1.94524 A14 1.93769 0.00027 0.00000 -0.00195 -0.00195 1.93574 A15 1.93542 0.00009 0.00000 0.00171 0.00171 1.93713 A16 1.86563 -0.00009 0.00000 -0.00120 -0.00120 1.86443 A17 1.88003 0.00014 0.00000 0.00185 0.00185 1.88188 A18 1.89584 -0.00010 0.00000 0.00094 0.00095 1.89679 A19 1.93774 0.00027 0.00000 -0.00222 -0.00222 1.93552 A20 1.93543 0.00009 0.00000 0.00197 0.00197 1.93740 A21 1.94648 -0.00031 0.00000 -0.00043 -0.00043 1.94604 A22 1.89581 -0.00010 0.00000 0.00108 0.00109 1.89690 A23 1.86565 -0.00009 0.00000 -0.00173 -0.00173 1.86392 A24 1.88006 0.00014 0.00000 0.00133 0.00133 1.88139 D1 3.07985 0.00102 0.00000 0.01983 0.01991 3.09976 D2 0.04121 -0.00093 0.00000 -0.02111 -0.02120 0.02001 D3 -0.06051 0.00084 0.00000 0.02350 0.02358 -0.03693 D4 -3.09915 -0.00110 0.00000 -0.01744 -0.01753 -3.11668 D5 -2.40856 -0.00416 0.00000 0.00000 0.00001 -2.40855 D6 0.63212 -0.00210 0.00000 0.04159 0.04146 0.67357 D7 0.63231 -0.00211 0.00000 0.04083 0.04069 0.67300 D8 -2.61020 -0.00005 0.00000 0.08242 0.08214 -2.52806 D9 1.96472 0.00099 0.00000 0.04352 0.04360 2.00833 D10 -2.23987 0.00085 0.00000 0.03985 0.03994 -2.19993 D11 -0.13053 0.00097 0.00000 0.04089 0.04097 -0.08956 D12 -1.07773 -0.00087 0.00000 0.00411 0.00402 -1.07370 D13 1.00087 -0.00101 0.00000 0.00044 0.00036 1.00123 D14 3.11020 -0.00090 0.00000 0.00147 0.00139 3.11159 D15 -0.06056 0.00084 0.00000 0.02367 0.02376 -0.03680 D16 3.07977 0.00102 0.00000 0.02153 0.02162 3.10138 D17 -3.09901 -0.00111 0.00000 -0.01803 -0.01813 -3.11714 D18 0.04132 -0.00093 0.00000 -0.02017 -0.02027 0.02105 D19 1.00081 -0.00101 0.00000 -0.00215 -0.00222 0.99859 D20 3.11014 -0.00090 0.00000 -0.00093 -0.00101 3.10913 D21 -1.07779 -0.00087 0.00000 0.00179 0.00172 -1.07608 D22 -2.24012 0.00085 0.00000 0.03808 0.03816 -2.20196 D23 -0.13079 0.00097 0.00000 0.03929 0.03936 -0.09143 D24 1.96446 0.00100 0.00000 0.04202 0.04209 2.00655 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.101054 0.001800 NO RMS Displacement 0.039764 0.001200 NO Predicted change in Energy=-1.329998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871460 -1.197108 1.621936 2 6 0 -0.152933 -0.071412 1.584858 3 6 0 1.110355 0.071647 2.362542 4 6 0 1.401572 1.197037 3.021145 5 1 0 0.758066 2.066963 2.997352 6 1 0 2.304545 1.279512 3.614237 7 1 0 -1.808549 -1.280219 1.084450 8 1 0 -0.559433 -2.066646 2.185994 9 6 0 -0.640293 1.129124 0.811566 10 1 0 -0.856258 1.971108 1.474608 11 1 0 0.118677 1.471096 0.102732 12 1 0 -1.552159 0.895317 0.261086 13 6 0 2.020168 -1.128857 2.448329 14 1 0 2.308757 -1.471532 1.451009 15 1 0 2.923726 -0.895048 3.012441 16 1 0 1.527006 -1.970981 2.941301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335982 0.000000 3 C 2.466947 1.490354 0.000000 4 C 3.585581 2.467463 1.336064 0.000000 5 H 3.898882 2.719872 2.123293 1.082330 0.000000 6 H 4.493319 3.461586 2.109921 1.083476 1.841799 7 H 1.083483 2.110139 3.461367 4.493603 4.631450 8 H 1.082412 2.123103 2.718761 3.898031 4.413709 9 C 2.474165 1.508902 2.566817 3.009330 2.759095 10 H 3.171676 2.163032 2.874707 2.844075 2.221256 11 H 3.226092 2.156340 2.837010 3.199698 3.023690 12 H 2.587181 2.155173 3.490491 4.053824 3.767896 13 C 3.008171 2.566348 1.508751 2.473977 3.479597 14 H 3.196608 2.835167 2.156030 3.226387 4.161342 15 H 4.053169 3.490301 2.155269 2.587247 3.669308 16 H 2.844686 2.875847 2.163537 3.171506 4.110888 6 7 8 9 10 6 H 0.000000 7 H 5.465308 0.000000 8 H 4.630230 1.841780 0.000000 9 C 4.068126 2.691509 3.479732 0.000000 10 H 3.879045 3.410310 4.110673 1.093254 0.000000 11 H 4.140699 3.499672 4.161182 1.093355 1.755721 12 H 5.124977 2.340218 3.669332 1.090502 1.764721 13 C 2.690809 4.067204 2.757283 3.854286 4.339555 14 H 3.499689 4.138016 3.020080 3.983616 4.676500 15 H 2.339713 5.124444 3.766704 4.652242 4.986789 16 H 3.409270 3.879558 2.221006 4.340922 4.834377 11 12 13 14 15 11 H 0.000000 12 H 1.774342 0.000000 13 C 3.984627 4.652186 0.000000 14 H 3.908115 4.682368 1.093325 0.000000 15 H 4.683306 5.550577 1.090553 1.774428 0.000000 16 H 4.678543 4.988033 1.093345 1.755436 1.764517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8734669 3.0936826 2.1104489 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8431664835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.81D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.008561 0.000102 0.014482 Rot= 1.000000 -0.000013 0.000067 -0.000049 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696797796 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001904055 -0.001417315 -0.002801397 2 6 -0.002195971 0.002492681 0.002884040 3 6 -0.001558220 -0.002394349 0.003235173 4 6 0.001685766 0.001311893 -0.003084726 5 1 -0.000022078 0.000023793 -0.000036672 6 1 0.000010803 -0.000020890 0.000040780 7 1 -0.000006915 0.000033044 -0.000048051 8 1 0.000010623 0.000005705 -0.000036303 9 6 0.000125315 -0.000231190 0.000111548 10 1 0.000042103 0.000093213 0.000002666 11 1 0.000026408 0.000081294 -0.000049702 12 1 0.000015589 0.000003097 -0.000028070 13 6 -0.000047941 0.000090870 -0.000032506 14 1 0.000073643 -0.000080010 -0.000060892 15 1 -0.000001982 0.000017852 -0.000050404 16 1 -0.000061200 -0.000009688 -0.000045484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235173 RMS 0.001169842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130043 RMS 0.000633663 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 38 out of 61 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= -1.38D-04 DEPred=-1.33D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 9.6547D-01 4.6368D-01 Trust test= 1.04D+00 RLast= 1.55D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00348 0.01223 0.01912 0.02852 Eigenvalues --- 0.03034 0.03690 0.03712 0.05876 0.06295 Eigenvalues --- 0.07035 0.07180 0.11160 0.12831 0.14173 Eigenvalues --- 0.14457 0.15333 0.15687 0.15999 0.16008 Eigenvalues --- 0.16098 0.16523 0.19269 0.19879 0.24792 Eigenvalues --- 0.30780 0.31860 0.33609 0.33927 0.34213 Eigenvalues --- 0.34364 0.34705 0.34774 0.34937 0.35178 Eigenvalues --- 0.35542 0.35608 0.38371 0.41127 0.58489 Eigenvalues --- 0.588651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44199515D-06 EMin= 2.64761352D-03 Quartic linear search produced a step of 0.08534. Iteration 1 RMS(Cart)= 0.00424447 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000286 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52464 0.00006 -0.00017 0.00011 -0.00006 2.52458 R2 2.04749 0.00003 0.00000 0.00007 0.00007 2.04756 R3 2.04546 -0.00002 0.00005 -0.00008 -0.00003 2.04543 R4 2.81636 -0.00005 0.00042 -0.00016 0.00026 2.81662 R5 2.85141 -0.00013 -0.00003 -0.00045 -0.00047 2.85094 R6 2.52480 -0.00005 -0.00015 -0.00005 -0.00021 2.52459 R7 2.85113 -0.00005 -0.00005 -0.00021 -0.00025 2.85087 R8 2.04531 0.00003 0.00003 0.00006 0.00009 2.04540 R9 2.04747 0.00003 0.00000 0.00008 0.00008 2.04755 R10 2.06595 0.00006 -0.00004 0.00019 0.00015 2.06610 R11 2.06614 0.00008 0.00000 0.00025 0.00026 2.06640 R12 2.06075 0.00000 0.00002 0.00001 0.00002 2.06077 R13 2.06608 0.00010 0.00000 0.00033 0.00034 2.06642 R14 2.06085 -0.00002 0.00002 -0.00008 -0.00006 2.06079 R15 2.06612 0.00001 -0.00002 0.00003 0.00001 2.06613 A1 2.11300 -0.00006 0.00012 -0.00048 -0.00036 2.11264 A2 2.13686 0.00003 -0.00015 0.00026 0.00011 2.13696 A3 2.03332 0.00003 0.00003 0.00023 0.00026 2.03358 A4 2.12032 0.00013 -0.00028 0.00108 0.00078 2.12110 A5 2.10704 0.00024 0.00084 -0.00008 0.00074 2.10778 A6 2.05424 -0.00031 -0.00032 -0.00099 -0.00133 2.05290 A7 2.12097 -0.00004 -0.00021 0.00055 0.00031 2.12128 A8 2.05380 -0.00017 -0.00036 -0.00060 -0.00098 2.05281 A9 2.10686 0.00028 0.00082 0.00006 0.00086 2.10772 A10 2.13718 -0.00003 -0.00011 -0.00009 -0.00020 2.13698 A11 2.11251 0.00000 0.00007 -0.00004 0.00003 2.11255 A12 2.03349 0.00002 0.00004 0.00013 0.00016 2.03365 A13 1.94524 0.00004 -0.00011 0.00057 0.00046 1.94571 A14 1.93574 0.00006 -0.00017 0.00007 -0.00010 1.93564 A15 1.93713 0.00001 0.00015 0.00024 0.00038 1.93751 A16 1.86443 -0.00008 -0.00010 -0.00077 -0.00088 1.86355 A17 1.88188 0.00001 0.00016 0.00024 0.00040 1.88228 A18 1.89679 -0.00004 0.00008 -0.00040 -0.00032 1.89647 A19 1.93552 0.00011 -0.00019 0.00034 0.00015 1.93567 A20 1.93740 -0.00002 0.00017 -0.00001 0.00016 1.93755 A21 1.94604 -0.00007 -0.00004 -0.00018 -0.00022 1.94582 A22 1.89690 -0.00005 0.00009 -0.00041 -0.00032 1.89658 A23 1.86392 -0.00004 -0.00015 -0.00034 -0.00049 1.86343 A24 1.88139 0.00006 0.00011 0.00059 0.00070 1.88209 D1 3.09976 0.00062 0.00170 0.00036 0.00207 3.10183 D2 0.02001 -0.00058 -0.00181 0.00016 -0.00166 0.01835 D3 -0.03693 0.00057 0.00201 -0.00065 0.00137 -0.03556 D4 -3.11668 -0.00063 -0.00150 -0.00085 -0.00236 -3.11904 D5 -2.40855 -0.00313 0.00000 0.00000 0.00000 -2.40855 D6 0.67357 -0.00196 0.00354 0.00007 0.00359 0.67717 D7 0.67300 -0.00195 0.00347 0.00022 0.00368 0.67668 D8 -2.52806 -0.00078 0.00701 0.00029 0.00728 -2.52078 D9 2.00833 0.00061 0.00372 0.00239 0.00612 2.01445 D10 -2.19993 0.00058 0.00341 0.00184 0.00526 -2.19467 D11 -0.08956 0.00057 0.00350 0.00154 0.00504 -0.08452 D12 -1.07370 -0.00055 0.00034 0.00213 0.00247 -1.07124 D13 1.00123 -0.00059 0.00003 0.00158 0.00160 1.00283 D14 3.11159 -0.00059 0.00012 0.00127 0.00139 3.11298 D15 -0.03680 0.00057 0.00203 -0.00052 0.00152 -0.03528 D16 3.10138 0.00056 0.00184 -0.00134 0.00052 3.10190 D17 -3.11714 -0.00062 -0.00155 -0.00057 -0.00213 -3.11926 D18 0.02105 -0.00062 -0.00173 -0.00139 -0.00313 0.01792 D19 0.99859 -0.00057 -0.00019 0.00282 0.00262 1.00121 D20 3.10913 -0.00057 -0.00009 0.00252 0.00243 3.11155 D21 -1.07608 -0.00055 0.00015 0.00314 0.00328 -1.07280 D22 -2.20196 0.00058 0.00326 0.00290 0.00617 -2.19580 D23 -0.09143 0.00057 0.00336 0.00261 0.00597 -0.08545 D24 2.00655 0.00060 0.00359 0.00323 0.00682 2.01338 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013831 0.001800 NO RMS Displacement 0.004241 0.001200 NO Predicted change in Energy=-1.739519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873416 -1.197399 1.624628 2 6 0 -0.154644 -0.071895 1.587653 3 6 0 1.108906 0.071904 2.365040 4 6 0 1.400202 1.197360 3.023274 5 1 0 0.755734 2.066662 3.000534 6 1 0 2.303643 1.280256 3.615670 7 1 0 -1.809560 -1.280541 1.085426 8 1 0 -0.562323 -2.066667 2.189585 9 6 0 -0.638402 1.127575 0.810945 10 1 0 -0.850283 1.973075 1.470958 11 1 0 0.121343 1.464589 0.100358 12 1 0 -1.551392 0.895427 0.261603 13 6 0 2.020432 -1.127454 2.446179 14 1 0 2.310879 -1.465089 1.447485 15 1 0 2.923074 -0.895025 3.012268 16 1 0 1.527592 -1.972778 2.933982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335949 0.000000 3 C 2.467577 1.490492 0.000000 4 C 3.586142 2.467703 1.335955 0.000000 5 H 3.898890 2.720009 2.123121 1.082378 0.000000 6 H 4.494077 3.461841 2.109879 1.083518 1.841969 7 H 1.083521 2.109930 3.461786 4.494198 4.631645 8 H 1.082397 2.123121 2.719793 3.898771 4.413539 9 C 2.474433 1.508651 2.565685 3.009182 2.760399 10 H 3.174280 2.163200 2.872674 2.841848 2.219832 11 H 3.224767 2.156153 2.836131 3.201613 3.029185 12 H 2.587935 2.155232 3.489960 4.053381 3.767807 13 C 3.009019 2.565585 1.508617 2.474366 3.479821 14 H 3.200433 2.835390 2.156152 3.225070 4.159772 15 H 4.053432 3.489902 2.155241 2.587921 3.670026 16 H 2.842614 2.873304 2.163265 3.173953 4.113061 6 7 8 9 10 6 H 0.000000 7 H 5.466101 0.000000 8 H 4.631347 1.841945 0.000000 9 C 4.067607 2.691834 3.479888 0.000000 10 H 3.876473 3.413922 4.113255 1.093335 0.000000 11 H 4.141718 3.497782 4.159572 1.093492 1.755323 12 H 5.124369 2.340976 3.670065 1.090514 1.765055 13 C 2.691651 4.067423 2.760179 3.850786 4.336513 14 H 3.498285 4.140430 3.027854 3.978109 4.670596 15 H 2.340862 5.124370 3.767963 4.649823 4.983960 16 H 3.413091 3.877233 2.220514 4.337166 4.833682 11 12 13 14 15 11 H 0.000000 12 H 1.774257 0.000000 13 C 3.978455 4.649984 0.000000 14 H 3.897670 4.679262 1.093502 0.000000 15 H 4.679391 5.549120 1.090524 1.774345 0.000000 16 H 4.671451 4.984812 1.093351 1.755267 1.764951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8700706 3.0939110 2.1120737 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8501358108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.85D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001223 -0.000493 0.001591 Rot= 1.000000 0.000049 -0.000045 -0.000034 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) = -234.696799606 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001870678 -0.001322943 -0.002797145 2 6 -0.001984856 0.002529122 0.002772045 3 6 -0.001541133 -0.002502424 0.002972582 4 6 0.001643126 0.001299026 -0.002930087 5 1 -0.000004239 -0.000004452 0.000000084 6 1 0.000007506 -0.000004158 -0.000007765 7 1 0.000001795 0.000014866 -0.000009785 8 1 -0.000005396 0.000010501 -0.000002112 9 6 0.000013235 -0.000053575 0.000024347 10 1 -0.000000527 0.000013363 -0.000006688 11 1 0.000006496 0.000013381 -0.000010077 12 1 -0.000005372 0.000011221 -0.000007332 13 6 -0.000021085 0.000009095 0.000015481 14 1 0.000014473 -0.000004911 0.000001285 15 1 0.000010495 -0.000004938 -0.000006700 16 1 -0.000005196 -0.000003174 -0.000008134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972582 RMS 0.001132351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039591 RMS 0.000611975 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 38 out of 61 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= -1.81D-06 DEPred=-1.74D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 9.6547D-01 5.7205D-02 Trust test= 1.04D+00 RLast= 1.91D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00261 0.00347 0.01206 0.01928 0.02901 Eigenvalues --- 0.03033 0.03683 0.03712 0.05863 0.06267 Eigenvalues --- 0.07039 0.07179 0.11157 0.12808 0.13911 Eigenvalues --- 0.14476 0.15348 0.15607 0.15992 0.16008 Eigenvalues --- 0.16096 0.16495 0.19225 0.20209 0.24767 Eigenvalues --- 0.30776 0.31772 0.33580 0.33906 0.34219 Eigenvalues --- 0.34382 0.34694 0.34743 0.34923 0.35138 Eigenvalues --- 0.35541 0.35609 0.38230 0.41128 0.58449 Eigenvalues --- 0.588381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10058898D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17520 -0.17520 Iteration 1 RMS(Cart)= 0.00072581 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52458 0.00001 -0.00001 0.00003 0.00002 2.52459 R2 2.04756 0.00000 0.00001 -0.00001 0.00001 2.04756 R3 2.04543 -0.00001 -0.00001 -0.00002 -0.00003 2.04541 R4 2.81662 -0.00001 0.00005 -0.00005 -0.00000 2.81662 R5 2.85094 -0.00002 -0.00008 -0.00002 -0.00010 2.85084 R6 2.52459 -0.00000 -0.00004 0.00003 -0.00000 2.52459 R7 2.85087 0.00000 -0.00004 0.00002 -0.00003 2.85085 R8 2.04540 -0.00000 0.00002 -0.00002 -0.00000 2.04539 R9 2.04755 0.00000 0.00001 -0.00001 0.00000 2.04756 R10 2.06610 0.00001 0.00003 -0.00000 0.00002 2.06613 R11 2.06640 0.00001 0.00005 0.00001 0.00006 2.06646 R12 2.06077 0.00001 0.00000 0.00002 0.00002 2.06079 R13 2.06642 0.00000 0.00006 -0.00002 0.00004 2.06645 R14 2.06079 0.00000 -0.00001 0.00002 0.00001 2.06080 R15 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06613 A1 2.11264 -0.00002 -0.00006 -0.00009 -0.00016 2.11248 A2 2.13696 0.00001 0.00002 0.00003 0.00005 2.13702 A3 2.03358 0.00001 0.00004 0.00006 0.00010 2.03368 A4 2.12110 -0.00002 0.00014 -0.00004 0.00009 2.12120 A5 2.10778 0.00010 0.00013 -0.00012 0.00001 2.10779 A6 2.05290 -0.00003 -0.00023 0.00017 -0.00006 2.05284 A7 2.12128 -0.00006 0.00005 -0.00013 -0.00007 2.12120 A8 2.05281 -0.00001 -0.00017 0.00019 0.00001 2.05283 A9 2.10772 0.00012 0.00015 -0.00008 0.00007 2.10779 A10 2.13698 -0.00000 -0.00003 0.00000 -0.00003 2.13695 A11 2.11255 -0.00001 0.00001 -0.00004 -0.00003 2.11252 A12 2.03365 0.00001 0.00003 0.00003 0.00006 2.03371 A13 1.94571 0.00001 0.00008 0.00004 0.00012 1.94582 A14 1.93564 0.00001 -0.00002 0.00003 0.00002 1.93566 A15 1.93751 0.00001 0.00007 0.00007 0.00014 1.93765 A16 1.86355 -0.00001 -0.00015 -0.00001 -0.00017 1.86339 A17 1.88228 -0.00001 0.00007 -0.00012 -0.00005 1.88224 A18 1.89647 -0.00001 -0.00006 -0.00002 -0.00008 1.89639 A19 1.93567 0.00001 0.00003 -0.00001 0.00002 1.93569 A20 1.93755 0.00001 0.00003 0.00005 0.00008 1.93764 A21 1.94582 -0.00000 -0.00004 0.00004 0.00000 1.94582 A22 1.89658 -0.00002 -0.00006 -0.00008 -0.00014 1.89644 A23 1.86343 -0.00001 -0.00009 0.00001 -0.00007 1.86336 A24 1.88209 0.00000 0.00012 -0.00002 0.00010 1.88219 D1 3.10183 0.00057 0.00036 0.00010 0.00047 3.10230 D2 0.01835 -0.00056 -0.00029 0.00003 -0.00026 0.01809 D3 -0.03556 0.00057 0.00024 0.00033 0.00057 -0.03500 D4 -3.11904 -0.00057 -0.00041 0.00025 -0.00016 -3.11920 D5 -2.40855 -0.00304 0.00000 0.00000 -0.00000 -2.40855 D6 0.67717 -0.00194 0.00063 -0.00037 0.00026 0.67742 D7 0.67668 -0.00193 0.00065 0.00006 0.00071 0.67739 D8 -2.52078 -0.00083 0.00127 -0.00031 0.00097 -2.51982 D9 2.01445 0.00055 0.00107 -0.00016 0.00091 2.01536 D10 -2.19467 0.00055 0.00092 -0.00013 0.00079 -2.19388 D11 -0.08452 0.00055 0.00088 -0.00009 0.00080 -0.08373 D12 -1.07124 -0.00055 0.00043 -0.00023 0.00020 -1.07103 D13 1.00283 -0.00055 0.00028 -0.00020 0.00008 1.00291 D14 3.11298 -0.00055 0.00024 -0.00016 0.00009 3.11307 D15 -0.03528 0.00057 0.00027 0.00005 0.00032 -0.03496 D16 3.10190 0.00057 0.00009 0.00027 0.00036 3.10226 D17 -3.11926 -0.00056 -0.00037 0.00043 0.00006 -3.11920 D18 0.01792 -0.00056 -0.00055 0.00065 0.00010 0.01802 D19 1.00121 -0.00054 0.00046 0.00065 0.00111 1.00232 D20 3.11155 -0.00054 0.00043 0.00058 0.00101 3.11256 D21 -1.07280 -0.00054 0.00057 0.00062 0.00119 -1.07161 D22 -2.19580 0.00055 0.00108 0.00028 0.00136 -2.19443 D23 -0.08545 0.00054 0.00105 0.00021 0.00126 -0.08420 D24 2.01338 0.00055 0.00120 0.00025 0.00144 2.01482 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-5.968872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873693 -1.197389 1.625040 2 6 0 -0.154887 -0.071896 1.588102 3 6 0 1.108781 0.071903 2.365295 4 6 0 1.400051 1.197368 3.023524 5 1 0 0.755328 2.066487 3.001110 6 1 0 2.303739 1.280421 3.615526 7 1 0 -1.809680 -1.280428 1.085542 8 1 0 -0.562862 -2.066571 2.190244 9 6 0 -0.638231 1.127326 0.810853 10 1 0 -0.849584 1.973384 1.470341 11 1 0 0.121568 1.463665 0.099958 12 1 0 -1.551411 0.895416 0.261705 13 6 0 2.020538 -1.127296 2.445936 14 1 0 2.311786 -1.463932 1.447117 15 1 0 2.922806 -0.895232 3.012780 16 1 0 1.527538 -1.973226 2.932517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335957 0.000000 3 C 2.467648 1.490491 0.000000 4 C 3.586159 2.467651 1.335955 0.000000 5 H 3.898739 2.719883 2.123100 1.082376 0.000000 6 H 4.494180 3.461799 2.109862 1.083520 1.842005 7 H 1.083524 2.109847 3.461789 4.494176 4.631469 8 H 1.082382 2.123146 2.719946 3.898805 4.413309 9 C 2.474397 1.508599 2.565591 3.009221 2.760662 10 H 3.174636 2.163247 2.872588 2.841731 2.219834 11 H 3.224535 2.156142 2.836079 3.201980 3.030138 12 H 2.588013 2.155296 3.489969 4.053387 3.767864 13 C 3.009212 2.565584 1.508602 2.474403 3.479831 14 H 3.201559 2.835863 2.156168 3.224722 4.159485 15 H 4.053459 3.489955 2.155290 2.588025 3.670133 16 H 2.842065 2.872814 2.163250 3.174460 4.113428 6 7 8 9 10 6 H 0.000000 7 H 5.466167 0.000000 8 H 4.631543 1.841994 0.000000 9 C 4.067531 2.691659 3.479853 0.000000 10 H 3.876269 3.414256 4.113600 1.093347 0.000000 11 H 4.141820 3.497305 4.159364 1.093522 1.755248 12 H 5.124307 2.340877 3.670131 1.090525 1.765043 13 C 2.691699 4.067516 2.760719 3.850437 4.336311 14 H 3.497647 4.141364 3.029689 3.977694 4.670111 15 H 2.340943 5.124359 3.768088 4.649754 4.983874 16 H 3.413972 3.876636 2.220238 4.336523 4.833673 11 12 13 14 15 11 H 0.000000 12 H 1.774240 0.000000 13 C 3.977786 4.649843 0.000000 14 H 3.896501 4.679318 1.093521 0.000000 15 H 4.679302 5.549185 1.090530 1.774279 0.000000 16 H 4.670371 4.984202 1.093347 1.755231 1.765017 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8698562 3.0937653 2.1122535 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8502926909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.86D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000213 -0.000102 0.000238 Rot= 1.000000 0.000011 -0.000014 -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) = -234.696799667 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001859173 -0.001284940 -0.002793564 2 6 -0.001962202 0.002479231 0.002737213 3 6 -0.001545151 -0.002483857 0.002980840 4 6 0.001650789 0.001284556 -0.002923677 5 1 0.000000561 -0.000000256 -0.000001929 6 1 0.000000936 -0.000001951 0.000000580 7 1 -0.000000975 0.000003565 0.000000500 8 1 -0.000002144 0.000001759 -0.000001435 9 6 0.000004277 -0.000001307 0.000000395 10 1 -0.000001327 0.000001720 -0.000000935 11 1 0.000001417 0.000000657 0.000000106 12 1 -0.000000882 0.000001892 0.000000421 13 6 -0.000010032 0.000001083 0.000001491 14 1 0.000002609 -0.000000999 0.000001970 15 1 0.000002671 -0.000001894 -0.000000696 16 1 0.000000281 0.000000741 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980840 RMS 0.001125152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003028861 RMS 0.000609758 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.14D-08 DEPred=-5.97D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.73D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00260 0.00337 0.01263 0.01919 0.02956 Eigenvalues --- 0.03034 0.03687 0.03715 0.05841 0.06282 Eigenvalues --- 0.07011 0.07174 0.11105 0.12650 0.13566 Eigenvalues --- 0.14473 0.15258 0.15569 0.15983 0.16008 Eigenvalues --- 0.16081 0.16453 0.19186 0.20229 0.24609 Eigenvalues --- 0.30842 0.31615 0.33595 0.33869 0.34160 Eigenvalues --- 0.34403 0.34517 0.34733 0.34872 0.35195 Eigenvalues --- 0.35543 0.35610 0.37617 0.41250 0.58373 Eigenvalues --- 0.587881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.49571150D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17081 -0.19567 0.02486 Iteration 1 RMS(Cart)= 0.00010154 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52459 0.00000 0.00000 0.00000 0.00001 2.52460 R2 2.04756 -0.00000 -0.00000 0.00000 -0.00000 2.04756 R3 2.04541 -0.00000 -0.00000 -0.00000 -0.00001 2.04540 R4 2.81662 0.00000 -0.00001 0.00001 0.00000 2.81662 R5 2.85084 0.00000 -0.00001 0.00000 -0.00000 2.85084 R6 2.52459 0.00000 0.00000 -0.00000 0.00000 2.52459 R7 2.85085 -0.00000 0.00000 -0.00001 -0.00001 2.85083 R8 2.04539 0.00000 -0.00000 0.00000 -0.00000 2.04539 R9 2.04756 0.00000 -0.00000 0.00000 0.00000 2.04756 R10 2.06613 0.00000 -0.00000 0.00001 0.00001 2.06613 R11 2.06646 0.00000 0.00000 -0.00000 0.00000 2.06646 R12 2.06079 0.00000 0.00000 -0.00000 0.00000 2.06080 R13 2.06645 -0.00000 -0.00000 0.00001 0.00000 2.06646 R14 2.06080 0.00000 0.00000 0.00000 0.00001 2.06081 R15 2.06613 -0.00000 -0.00000 -0.00001 -0.00001 2.06612 A1 2.11248 -0.00000 -0.00002 -0.00001 -0.00003 2.11245 A2 2.13702 0.00000 0.00001 0.00001 0.00002 2.13704 A3 2.03368 0.00000 0.00001 0.00000 0.00001 2.03369 A4 2.12120 -0.00003 -0.00000 0.00006 0.00005 2.12125 A5 2.10779 0.00010 -0.00002 -0.00001 -0.00003 2.10776 A6 2.05284 -0.00002 0.00002 -0.00005 -0.00003 2.05281 A7 2.12120 -0.00004 -0.00002 0.00000 -0.00002 2.12119 A8 2.05283 -0.00001 0.00003 -0.00002 0.00001 2.05284 A9 2.10779 0.00011 -0.00001 0.00001 0.00001 2.10780 A10 2.13695 -0.00000 -0.00000 -0.00000 -0.00000 2.13694 A11 2.11252 -0.00000 -0.00001 -0.00000 -0.00001 2.11251 A12 2.03371 0.00000 0.00001 0.00000 0.00001 2.03372 A13 1.94582 0.00000 0.00001 0.00001 0.00001 1.94584 A14 1.93566 0.00000 0.00001 0.00001 0.00001 1.93567 A15 1.93765 0.00000 0.00001 -0.00001 0.00001 1.93766 A16 1.86339 -0.00000 -0.00001 -0.00000 -0.00001 1.86338 A17 1.88224 -0.00000 -0.00002 -0.00001 -0.00003 1.88221 A18 1.89639 0.00000 -0.00001 0.00001 -0.00000 1.89639 A19 1.93569 0.00000 -0.00000 0.00001 0.00001 1.93570 A20 1.93764 0.00000 0.00001 -0.00000 0.00001 1.93764 A21 1.94582 0.00000 0.00001 0.00001 0.00002 1.94584 A22 1.89644 -0.00000 -0.00002 -0.00003 -0.00005 1.89640 A23 1.86336 -0.00000 -0.00000 -0.00000 -0.00000 1.86336 A24 1.88219 -0.00000 -0.00000 0.00001 0.00001 1.88220 D1 3.10230 0.00056 0.00003 -0.00007 -0.00005 3.10225 D2 0.01809 -0.00056 -0.00000 0.00000 0.00000 0.01809 D3 -0.03500 0.00056 0.00006 -0.00010 -0.00004 -0.03504 D4 -3.11920 -0.00056 0.00003 -0.00002 0.00001 -3.11920 D5 -2.40855 -0.00303 -0.00000 0.00000 -0.00000 -2.40856 D6 0.67742 -0.00193 -0.00005 0.00002 -0.00003 0.67740 D7 0.67739 -0.00193 0.00003 -0.00008 -0.00005 0.67734 D8 -2.51982 -0.00084 -0.00002 -0.00006 -0.00007 -2.51989 D9 2.01536 0.00054 0.00000 -0.00016 -0.00016 2.01520 D10 -2.19388 0.00054 0.00000 -0.00016 -0.00016 -2.19404 D11 -0.08373 0.00054 0.00001 -0.00015 -0.00014 -0.08387 D12 -1.07103 -0.00054 -0.00003 -0.00009 -0.00012 -1.07115 D13 1.00291 -0.00054 -0.00003 -0.00009 -0.00011 1.00280 D14 3.11307 -0.00054 -0.00002 -0.00008 -0.00010 3.11297 D15 -0.03496 0.00056 0.00002 -0.00007 -0.00005 -0.03501 D16 3.10226 0.00056 0.00005 -0.00010 -0.00005 3.10221 D17 -3.11920 -0.00056 0.00006 -0.00008 -0.00002 -3.11923 D18 0.01802 -0.00056 0.00009 -0.00012 -0.00002 0.01800 D19 1.00232 -0.00054 0.00012 0.00010 0.00022 1.00255 D20 3.11256 -0.00054 0.00011 0.00006 0.00018 3.11274 D21 -1.07161 -0.00054 0.00012 0.00009 0.00021 -1.07140 D22 -2.19443 0.00054 0.00008 0.00012 0.00019 -2.19424 D23 -0.08420 0.00054 0.00007 0.00008 0.00015 -0.08405 D24 2.01482 0.00054 0.00008 0.00010 0.00018 2.01500 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.518249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0835 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.336 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0835 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.0363 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.442 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5356 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.7673 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.6191 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.536 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.6184 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.7677 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.4381 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.0383 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.5232 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4875 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9052 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.0193 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7642 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8442 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6549 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.907 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.0183 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4875 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6582 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.7627 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.8415 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.7485 -DE/DX = 0.0006 ! ! D2 D(7,1,2,9) 1.0365 -DE/DX = -0.0006 ! ! D3 D(8,1,2,3) -2.0051 -DE/DX = 0.0006 ! ! D4 D(8,1,2,9) -178.7171 -DE/DX = -0.0006 ! ! D5 D(1,2,3,4) -137.9999 -DE/DX = -0.003 ! ! D6 D(1,2,3,13) 38.8136 -DE/DX = -0.0019 ! ! D7 D(9,2,3,4) 38.8116 -DE/DX = -0.0019 ! ! D8 D(9,2,3,13) -144.3749 -DE/DX = -0.0008 ! ! D9 D(1,2,9,10) 115.4716 -DE/DX = 0.0005 ! ! D10 D(1,2,9,11) -125.7002 -DE/DX = 0.0005 ! ! D11 D(1,2,9,12) -4.7972 -DE/DX = 0.0005 ! ! D12 D(3,2,9,10) -61.3656 -DE/DX = -0.0005 ! ! D13 D(3,2,9,11) 57.4625 -DE/DX = -0.0005 ! ! D14 D(3,2,9,12) 178.3655 -DE/DX = -0.0005 ! ! D15 D(2,3,4,5) -2.0033 -DE/DX = 0.0006 ! ! D16 D(2,3,4,6) 177.7465 -DE/DX = 0.0006 ! ! D17 D(13,3,4,5) -178.7173 -DE/DX = -0.0006 ! ! D18 D(13,3,4,6) 1.0325 -DE/DX = -0.0006 ! ! D19 D(2,3,13,14) 57.4289 -DE/DX = -0.0005 ! ! D20 D(2,3,13,15) 178.3366 -DE/DX = -0.0005 ! ! D21 D(2,3,13,16) -61.3986 -DE/DX = -0.0005 ! ! D22 D(4,3,13,14) -125.7318 -DE/DX = 0.0005 ! ! D23 D(4,3,13,15) -4.8241 -DE/DX = 0.0005 ! ! D24 D(4,3,13,16) 115.4406 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878719 RMS(Int)= 0.01028888 Iteration 2 RMS(Cart)= 0.00032840 RMS(Int)= 0.01028818 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.01028818 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01028818 Iteration 1 RMS(Cart)= 0.01142252 RMS(Int)= 0.00625278 Iteration 2 RMS(Cart)= 0.00694300 RMS(Int)= 0.00695748 Iteration 3 RMS(Cart)= 0.00421768 RMS(Int)= 0.00794792 Iteration 4 RMS(Cart)= 0.00256115 RMS(Int)= 0.00868879 Iteration 5 RMS(Cart)= 0.00155487 RMS(Int)= 0.00917700 Iteration 6 RMS(Cart)= 0.00094382 RMS(Int)= 0.00948518 Iteration 7 RMS(Cart)= 0.00057285 RMS(Int)= 0.00967615 Iteration 8 RMS(Cart)= 0.00034768 RMS(Int)= 0.00979340 Iteration 9 RMS(Cart)= 0.00021100 RMS(Int)= 0.00986503 Iteration 10 RMS(Cart)= 0.00012806 RMS(Int)= 0.00990868 Iteration 11 RMS(Cart)= 0.00007771 RMS(Int)= 0.00993523 Iteration 12 RMS(Cart)= 0.00004716 RMS(Int)= 0.00995137 Iteration 13 RMS(Cart)= 0.00002862 RMS(Int)= 0.00996117 Iteration 14 RMS(Cart)= 0.00001737 RMS(Int)= 0.00996712 Iteration 15 RMS(Cart)= 0.00001054 RMS(Int)= 0.00997073 Iteration 16 RMS(Cart)= 0.00000640 RMS(Int)= 0.00997293 Iteration 17 RMS(Cart)= 0.00000388 RMS(Int)= 0.00997426 Iteration 18 RMS(Cart)= 0.00000236 RMS(Int)= 0.00997506 Iteration 19 RMS(Cart)= 0.00000143 RMS(Int)= 0.00997555 Iteration 20 RMS(Cart)= 0.00000087 RMS(Int)= 0.00997585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894551 -1.178427 1.658259 2 6 0 -0.146588 -0.074464 1.575104 3 6 0 1.116673 0.074425 2.352002 4 6 0 1.379831 1.178418 3.057010 5 1 0 0.718936 2.035644 3.061751 6 1 0 2.275773 1.254920 3.661557 7 1 0 -1.838248 -1.254822 1.131337 8 1 0 -0.600748 -2.035745 2.250149 9 6 0 -0.624348 1.115357 0.780132 10 1 0 -0.815274 1.977412 1.425038 11 1 0 0.130118 1.426846 0.052372 12 1 0 -1.548015 0.884943 0.248123 13 6 0 2.041742 -1.115351 2.419687 14 1 0 2.350686 -1.426969 1.418026 15 1 0 2.933339 -0.884823 3.003820 16 1 0 1.552460 -1.977364 2.881220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336076 0.000000 3 C 2.468996 1.490492 0.000000 4 C 3.561466 2.468950 1.336072 0.000000 5 H 3.860491 2.722464 2.123280 1.082424 0.000000 6 H 4.470496 3.462423 2.109979 1.083531 1.842020 7 H 1.083534 2.109950 3.462438 4.470448 4.592696 8 H 1.082427 2.123339 2.722632 3.860643 4.356200 9 C 2.470944 1.508612 2.566217 3.033955 2.803057 10 H 3.165438 2.163297 2.865840 2.849598 2.244109 11 H 3.227424 2.156202 2.844403 3.263640 3.126292 12 H 2.583214 2.155304 3.490531 4.067955 3.792055 13 C 3.034068 2.566233 1.508609 2.470968 3.477187 14 H 3.263595 2.844349 2.156220 3.227518 4.165829 15 H 4.068105 3.490539 2.155295 2.583250 3.665523 16 H 2.849877 2.865961 2.163290 3.165385 4.102632 6 7 8 9 10 6 H 0.000000 7 H 5.442975 0.000000 8 H 4.592920 1.842006 0.000000 9 C 4.090573 2.686010 3.477205 0.000000 10 H 3.883115 3.402951 4.102713 1.093386 0.000000 11 H 4.202333 3.497137 4.165803 1.093562 1.755306 12 H 5.139043 2.333002 3.665493 1.090543 1.765085 13 C 2.686111 4.090674 2.803323 3.843466 4.326320 14 H 3.497366 4.202261 3.126339 3.964992 4.648996 15 H 2.333133 5.139176 3.792415 4.647864 4.973634 16 H 3.402905 3.883434 2.244541 4.326429 4.833930 11 12 13 14 15 11 H 0.000000 12 H 1.774290 0.000000 13 C 3.965003 4.647926 0.000000 14 H 3.865254 4.681183 1.093561 0.000000 15 H 4.681122 5.550537 1.090550 1.774302 0.000000 16 H 4.649095 4.973826 1.093379 1.755288 1.765079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8845788 3.0469333 2.1289281 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7353648747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.15D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002062 0.000020 -0.003392 Rot= 1.000000 -0.000002 -0.000004 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) = -234.695883869 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003019649 -0.001718434 -0.003006288 2 6 -0.004772454 0.003871821 0.003848192 3 6 -0.001270870 -0.003873900 0.005990059 4 6 0.001313678 0.001719678 -0.004047857 5 1 -0.000083299 0.000148657 -0.000161385 6 1 0.000023513 -0.000010387 -0.000108209 7 1 0.000084795 0.000010731 -0.000067980 8 1 0.000182579 -0.000150146 0.000001288 9 6 0.000911249 -0.000041321 -0.000907397 10 1 0.000252880 -0.000091603 0.000142153 11 1 -0.000025952 0.000220455 -0.000108168 12 1 0.000057544 0.000006944 -0.000082040 13 6 0.000392977 0.000045714 -0.001221717 14 1 0.000107415 -0.000219686 -0.000024082 15 1 0.000048278 -0.000007429 -0.000085972 16 1 -0.000241982 0.000088906 -0.000160598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990059 RMS 0.001773779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003850420 RMS 0.000883169 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00260 0.00337 0.01258 0.01927 0.02956 Eigenvalues --- 0.03034 0.03687 0.03715 0.05840 0.06282 Eigenvalues --- 0.07011 0.07174 0.11104 0.12651 0.13565 Eigenvalues --- 0.14473 0.15255 0.15570 0.15983 0.16008 Eigenvalues --- 0.16081 0.16452 0.19167 0.20193 0.24559 Eigenvalues --- 0.30830 0.31611 0.33594 0.33859 0.34145 Eigenvalues --- 0.34401 0.34509 0.34730 0.34872 0.35186 Eigenvalues --- 0.35542 0.35610 0.37582 0.41158 0.58370 Eigenvalues --- 0.587851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75168064D-04 EMin= 2.59761835D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04185023 RMS(Int)= 0.00069355 Iteration 2 RMS(Cart)= 0.00104897 RMS(Int)= 0.00009428 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00009428 Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00002188 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00002435 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00002782 Iteration 4 RMS(Cart)= 0.00000902 RMS(Int)= 0.00003042 Iteration 5 RMS(Cart)= 0.00000550 RMS(Int)= 0.00003215 Iteration 6 RMS(Cart)= 0.00000335 RMS(Int)= 0.00003324 Iteration 7 RMS(Cart)= 0.00000204 RMS(Int)= 0.00003392 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00003434 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 -0.00050 0.00000 -0.00196 -0.00196 2.52286 R2 2.04758 -0.00004 0.00000 0.00007 0.00007 2.04766 R3 2.04549 0.00017 0.00000 0.00041 0.00041 2.04590 R4 2.81662 0.00013 0.00000 0.00492 0.00492 2.82154 R5 2.85086 0.00020 0.00000 -0.00076 -0.00076 2.85010 R6 2.52481 -0.00050 0.00000 -0.00201 -0.00201 2.52280 R7 2.85086 0.00019 0.00000 -0.00117 -0.00117 2.84969 R8 2.04548 0.00017 0.00000 0.00051 0.00051 2.04600 R9 2.04758 -0.00004 0.00000 0.00014 0.00014 2.04772 R10 2.06620 -0.00003 0.00000 -0.00002 -0.00002 2.06619 R11 2.06653 0.00012 0.00000 0.00040 0.00040 2.06694 R12 2.06083 -0.00001 0.00000 0.00032 0.00032 2.06115 R13 2.06653 0.00012 0.00000 0.00038 0.00038 2.06691 R14 2.06084 -0.00001 0.00000 0.00048 0.00048 2.06132 R15 2.06619 -0.00003 0.00000 -0.00042 -0.00042 2.06576 A1 2.11246 -0.00000 0.00000 0.00011 0.00011 2.11257 A2 2.13710 -0.00008 0.00000 -0.00133 -0.00133 2.13577 A3 2.03362 0.00009 0.00000 0.00121 0.00121 2.03482 A4 2.12301 -0.00087 0.00000 -0.00091 -0.00117 2.12184 A5 2.10270 0.00180 0.00000 0.00948 0.00924 2.11194 A6 2.05363 -0.00078 0.00000 -0.00512 -0.00539 2.04825 A7 2.12295 -0.00088 0.00000 -0.00293 -0.00320 2.11975 A8 2.05366 -0.00078 0.00000 -0.00413 -0.00439 2.04926 A9 2.10275 0.00180 0.00000 0.01053 0.01028 2.11303 A10 2.13701 -0.00008 0.00000 -0.00200 -0.00200 2.13500 A11 2.11252 -0.00001 0.00000 0.00077 0.00077 2.11329 A12 2.03365 0.00009 0.00000 0.00122 0.00122 2.03487 A13 1.94584 -0.00041 0.00000 -0.00120 -0.00120 1.94464 A14 1.93569 0.00032 0.00000 -0.00107 -0.00108 1.93461 A15 1.93763 0.00010 0.00000 0.00246 0.00246 1.94009 A16 1.86338 -0.00008 0.00000 -0.00231 -0.00231 1.86106 A17 1.88223 0.00019 0.00000 0.00163 0.00163 1.88386 A18 1.89639 -0.00014 0.00000 0.00042 0.00042 1.89681 A19 1.93571 0.00032 0.00000 -0.00125 -0.00125 1.93447 A20 1.93761 0.00011 0.00000 0.00254 0.00254 1.94015 A21 1.94584 -0.00041 0.00000 -0.00091 -0.00091 1.94493 A22 1.89640 -0.00014 0.00000 -0.00098 -0.00097 1.89543 A23 1.86336 -0.00008 0.00000 -0.00221 -0.00222 1.86114 A24 1.88222 0.00019 0.00000 0.00272 0.00271 1.88493 D1 3.08281 0.00101 0.00000 0.02151 0.02162 3.10443 D2 0.03750 -0.00085 0.00000 -0.02144 -0.02155 0.01595 D3 -0.05448 0.00080 0.00000 0.02426 0.02437 -0.03011 D4 -3.09979 -0.00105 0.00000 -0.01869 -0.01880 -3.11859 D5 -2.30384 -0.00385 0.00000 0.00000 0.00001 -2.30383 D6 0.74412 -0.00191 0.00000 0.04280 0.04264 0.78676 D7 0.74407 -0.00191 0.00000 0.04256 0.04244 0.78651 D8 -2.49116 0.00003 0.00000 0.08536 0.08507 -2.40608 D9 1.99655 0.00096 0.00000 0.04283 0.04290 2.03945 D10 -2.21268 0.00081 0.00000 0.03844 0.03850 -2.17418 D11 -0.10252 0.00093 0.00000 0.03990 0.03997 -0.06255 D12 -1.05250 -0.00080 0.00000 0.00136 0.00130 -1.05120 D13 1.02146 -0.00096 0.00000 -0.00303 -0.00310 1.01836 D14 3.13162 -0.00084 0.00000 -0.00157 -0.00163 3.12999 D15 -0.05446 0.00080 0.00000 0.02382 0.02392 -0.03054 D16 3.08277 0.00101 0.00000 0.02200 0.02209 3.10486 D17 -3.09982 -0.00105 0.00000 -0.01936 -0.01946 -3.11928 D18 0.03740 -0.00084 0.00000 -0.02119 -0.02128 0.01612 D19 1.02121 -0.00096 0.00000 0.00687 0.00679 1.02799 D20 3.13139 -0.00084 0.00000 0.00651 0.00642 3.13781 D21 -1.05275 -0.00080 0.00000 0.01107 0.01098 -1.04176 D22 -2.21288 0.00081 0.00000 0.04841 0.04849 -2.16439 D23 -0.10270 0.00093 0.00000 0.04804 0.04813 -0.05457 D24 1.99635 0.00096 0.00000 0.05261 0.05269 2.04904 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.122263 0.001800 NO RMS Displacement 0.042047 0.001200 NO Predicted change in Energy=-1.428850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913818 -1.175545 1.686719 2 6 0 -0.164974 -0.073494 1.602796 3 6 0 1.101383 0.072239 2.380254 4 6 0 1.363633 1.175963 3.084006 5 1 0 0.690477 2.023728 3.103561 6 1 0 2.268991 1.261831 3.673202 7 1 0 -1.848659 -1.258441 1.145119 8 1 0 -0.630051 -2.024137 2.296213 9 6 0 -0.604411 1.102619 0.767125 10 1 0 -0.772036 1.989997 1.383515 11 1 0 0.164340 1.369724 0.036357 12 1 0 -1.530955 0.883264 0.235092 13 6 0 2.045634 -1.103423 2.396000 14 1 0 2.357528 -1.365552 1.380950 15 1 0 2.935511 -0.885884 2.988156 16 1 0 1.569193 -1.992889 2.816522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335038 0.000000 3 C 2.469613 1.493097 0.000000 4 C 3.559323 2.468150 1.335009 0.000000 5 H 3.849227 2.717063 2.121397 1.082694 0.000000 6 H 4.474057 3.463215 2.109538 1.083605 1.843009 7 H 1.083573 2.109114 3.463960 4.472630 4.588610 8 H 1.082643 2.121822 2.720242 3.851757 4.333684 9 C 2.476169 1.508209 2.563904 3.040808 2.825617 10 H 3.183189 2.162084 2.860243 2.848754 2.258017 11 H 3.219396 2.155240 2.838199 3.280855 3.179982 12 H 2.593602 2.156827 3.491230 4.071930 3.803095 13 C 3.044115 2.564510 1.507991 2.476707 3.480828 14 H 3.291094 2.842823 2.154936 3.216757 4.151345 15 H 4.073693 3.491733 2.156749 2.594455 3.676865 16 H 2.847780 2.857366 2.161927 3.186758 4.121620 6 7 8 9 10 6 H 0.000000 7 H 5.449589 0.000000 8 H 4.593270 1.842909 0.000000 9 C 4.089874 2.695484 3.480713 0.000000 10 H 3.875660 3.430496 4.119035 1.093378 0.000000 11 H 4.203313 3.491241 4.154069 1.093776 1.753960 12 H 5.138433 2.348613 3.675979 1.090714 1.766265 13 C 2.697325 4.093195 2.831423 3.813475 4.305071 14 H 3.487893 4.214154 3.193285 3.904066 4.588452 15 H 2.350790 5.140415 3.806262 4.627977 4.958978 16 H 3.437561 3.874882 2.260171 4.301948 4.837174 11 12 13 14 15 11 H 0.000000 12 H 1.774869 0.000000 13 C 3.901748 4.626925 0.000000 14 H 3.754962 4.635781 1.093762 0.000000 15 H 4.634681 5.537017 1.090804 1.774051 0.000000 16 H 4.583677 4.954488 1.093154 1.753821 1.766846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8512578 3.0369705 2.1467270 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7157805133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.20D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.010218 -0.001507 0.015571 Rot= 1.000000 0.000157 -0.000123 -0.000008 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696035257 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001804962 -0.001249704 -0.002445910 2 6 -0.001927983 0.002707121 0.002421280 3 6 -0.001539758 -0.002671858 0.002903518 4 6 0.001475372 0.001292013 -0.002652822 5 1 -0.000020973 0.000022371 -0.000001426 6 1 -0.000007353 0.000033830 0.000001997 7 1 -0.000004657 -0.000079641 -0.000010631 8 1 0.000069644 -0.000046132 0.000057199 9 6 0.000023248 0.000129997 -0.000077708 10 1 0.000092150 -0.000035819 0.000076228 11 1 -0.000016922 -0.000015174 -0.000042008 12 1 0.000065017 -0.000057068 -0.000035315 13 6 0.000222794 0.000002852 -0.000132880 14 1 -0.000032439 -0.000024966 -0.000078190 15 1 -0.000077379 0.000030837 -0.000018223 16 1 -0.000125721 -0.000038658 0.000034890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903518 RMS 0.001086889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777334 RMS 0.000568115 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 39 out of 61 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=-1.43D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 9.6547D-01 4.9794D-01 Trust test= 1.06D+00 RLast= 1.66D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00337 0.01183 0.01919 0.02958 Eigenvalues --- 0.03036 0.03680 0.03712 0.05836 0.06287 Eigenvalues --- 0.06997 0.07189 0.11104 0.12660 0.13626 Eigenvalues --- 0.14394 0.15188 0.15570 0.15983 0.16007 Eigenvalues --- 0.16082 0.16453 0.19081 0.20170 0.24630 Eigenvalues --- 0.30862 0.31576 0.33590 0.33873 0.34170 Eigenvalues --- 0.34403 0.34537 0.34731 0.34870 0.35190 Eigenvalues --- 0.35544 0.35610 0.37641 0.40890 0.58384 Eigenvalues --- 0.587741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28002363D-06 EMin= 2.65135346D-03 Quartic linear search produced a step of 0.10797. Iteration 1 RMS(Cart)= 0.00470097 RMS(Int)= 0.00001404 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000398 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000436 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52286 -0.00006 -0.00021 -0.00003 -0.00024 2.52261 R2 2.04766 0.00001 0.00001 0.00006 0.00007 2.04772 R3 2.04590 0.00009 0.00004 0.00019 0.00023 2.04613 R4 2.82154 -0.00019 0.00053 -0.00044 0.00009 2.82164 R5 2.85010 0.00001 -0.00008 0.00008 0.00000 2.85010 R6 2.52280 0.00000 -0.00022 0.00005 -0.00016 2.52264 R7 2.84969 0.00001 -0.00013 0.00009 -0.00004 2.84965 R8 2.04600 0.00003 0.00006 0.00005 0.00011 2.04610 R9 2.04772 -0.00000 0.00001 0.00000 0.00002 2.04773 R10 2.06619 -0.00000 -0.00000 -0.00010 -0.00011 2.06608 R11 2.06694 0.00001 0.00004 -0.00003 0.00001 2.06695 R12 2.06115 -0.00003 0.00003 -0.00010 -0.00006 2.06109 R13 2.06691 0.00007 0.00004 0.00006 0.00010 2.06701 R14 2.06132 -0.00007 0.00005 -0.00021 -0.00016 2.06116 R15 2.06576 0.00010 -0.00005 0.00034 0.00030 2.06606 A1 2.11257 0.00013 0.00001 0.00114 0.00116 2.11373 A2 2.13577 -0.00012 -0.00014 -0.00084 -0.00099 2.13478 A3 2.03482 -0.00001 0.00013 -0.00030 -0.00017 2.03466 A4 2.12184 -0.00042 -0.00013 -0.00128 -0.00144 2.12040 A5 2.11194 0.00047 0.00100 0.00087 0.00184 2.11378 A6 2.04825 -0.00000 -0.00058 0.00042 -0.00020 2.04805 A7 2.11975 0.00002 -0.00035 0.00036 -0.00001 2.11973 A8 2.04926 -0.00026 -0.00047 -0.00041 -0.00092 2.04834 A9 2.11303 0.00029 0.00111 0.00003 0.00112 2.11414 A10 2.13500 -0.00003 -0.00022 -0.00021 -0.00042 2.13458 A11 2.11329 0.00005 0.00008 0.00041 0.00049 2.11378 A12 2.03487 -0.00002 0.00013 -0.00020 -0.00007 2.03480 A13 1.94464 -0.00013 -0.00013 -0.00069 -0.00082 1.94382 A14 1.93461 0.00003 -0.00012 -0.00025 -0.00036 1.93425 A15 1.94009 -0.00003 0.00027 -0.00043 -0.00016 1.93992 A16 1.86106 0.00004 -0.00025 0.00061 0.00035 1.86142 A17 1.88386 0.00012 0.00018 0.00109 0.00126 1.88512 A18 1.89681 -0.00003 0.00005 -0.00025 -0.00020 1.89660 A19 1.93447 -0.00001 -0.00013 -0.00005 -0.00018 1.93429 A20 1.94015 -0.00003 0.00027 -0.00029 -0.00001 1.94014 A21 1.94493 -0.00013 -0.00010 -0.00086 -0.00096 1.94397 A22 1.89543 0.00006 -0.00011 0.00084 0.00074 1.89617 A23 1.86114 0.00004 -0.00024 0.00030 0.00006 1.86120 A24 1.88493 0.00008 0.00029 0.00012 0.00041 1.88535 D1 3.10443 0.00057 0.00233 0.00065 0.00299 3.10742 D2 0.01595 -0.00051 -0.00233 0.00047 -0.00187 0.01407 D3 -0.03011 0.00053 0.00263 0.00017 0.00282 -0.02729 D4 -3.11859 -0.00055 -0.00203 -0.00001 -0.00205 -3.12064 D5 -2.30383 -0.00278 0.00000 0.00000 0.00000 -2.30383 D6 0.78676 -0.00173 0.00460 -0.00034 0.00425 0.79101 D7 0.78651 -0.00172 0.00458 0.00019 0.00475 0.79126 D8 -2.40608 -0.00067 0.00919 -0.00015 0.00900 -2.39708 D9 2.03945 0.00054 0.00463 0.00212 0.00676 2.04621 D10 -2.17418 0.00053 0.00416 0.00227 0.00644 -2.16774 D11 -0.06255 0.00049 0.00432 0.00150 0.00582 -0.05673 D12 -1.05120 -0.00048 0.00014 0.00200 0.00213 -1.04907 D13 1.01836 -0.00050 -0.00033 0.00215 0.00180 1.02017 D14 3.12999 -0.00053 -0.00018 0.00138 0.00119 3.13117 D15 -0.03054 0.00053 0.00258 0.00028 0.00288 -0.02766 D16 3.10486 0.00054 0.00239 0.00020 0.00260 3.10746 D17 -3.11928 -0.00054 -0.00210 0.00065 -0.00147 -3.12074 D18 0.01612 -0.00053 -0.00230 0.00056 -0.00175 0.01437 D19 1.02799 -0.00055 0.00073 -0.00490 -0.00417 1.02382 D20 3.13781 -0.00050 0.00069 -0.00405 -0.00337 3.13445 D21 -1.04176 -0.00052 0.00119 -0.00468 -0.00350 -1.04527 D22 -2.16439 0.00048 0.00524 -0.00522 0.00002 -2.16436 D23 -0.05457 0.00053 0.00520 -0.00438 0.00083 -0.05374 D24 2.04904 0.00052 0.00569 -0.00501 0.00069 2.04973 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.012377 0.001800 NO RMS Displacement 0.004694 0.001200 NO Predicted change in Energy=-2.726876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914487 -1.175247 1.689256 2 6 0 -0.166736 -0.072623 1.605178 3 6 0 1.099381 0.072329 2.383268 4 6 0 1.361518 1.175437 3.087863 5 1 0 0.686938 2.022090 3.109553 6 1 0 2.267660 1.262164 3.675743 7 1 0 -1.848195 -1.261244 1.146118 8 1 0 -0.630183 -2.022134 2.301085 9 6 0 -0.602094 1.102026 0.765322 10 1 0 -0.765493 1.991912 1.379128 11 1 0 0.167549 1.363174 0.033329 12 1 0 -1.529369 0.883837 0.234154 13 6 0 2.045132 -1.102163 2.393116 14 1 0 2.353599 -1.361614 1.376274 15 1 0 2.936419 -0.885065 2.983154 16 1 0 1.570147 -1.992879 2.813047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334909 0.000000 3 C 2.468555 1.493147 0.000000 4 C 3.558373 2.468110 1.334922 0.000000 5 H 3.847697 2.716565 2.121124 1.082751 0.000000 6 H 4.473608 3.463406 2.109757 1.083613 1.843024 7 H 1.083607 2.109706 3.463692 4.473259 4.589364 8 H 1.082766 2.121241 2.717522 3.848422 4.329455 9 C 2.477341 1.508209 2.563795 3.042262 2.829053 10 H 3.185793 2.161461 2.858470 2.847909 2.259389 11 H 3.218148 2.154987 2.838451 3.284963 3.188587 12 H 2.595232 2.156685 3.491069 4.072581 3.804675 13 C 3.043043 2.563817 1.507970 2.477390 3.481225 14 H 3.288324 2.840067 2.154830 3.217202 4.151080 15 H 4.072820 3.491196 2.156658 2.595563 3.678001 16 H 2.846900 2.857113 2.161346 3.187048 4.121644 6 7 8 9 10 6 H 0.000000 7 H 5.450399 0.000000 8 H 4.590620 1.842948 0.000000 9 C 4.090438 2.698670 3.481341 0.000000 10 H 3.873886 3.436504 4.120786 1.093322 0.000000 11 H 4.205692 3.491288 4.152036 1.093783 1.754153 12 H 5.138589 2.352594 3.677690 1.090681 1.767003 13 C 2.699017 4.091248 2.830571 3.809983 4.301289 14 H 3.489865 4.209290 3.192885 3.896011 4.579834 15 H 2.353192 5.138944 3.805102 4.624758 4.955205 16 H 3.438906 3.872856 2.259296 4.300029 4.836310 11 12 13 14 15 11 H 0.000000 12 H 1.774719 0.000000 13 C 3.895100 4.624108 0.000000 14 H 3.742564 4.628599 1.093816 0.000000 15 H 4.628465 5.534372 1.090719 1.774497 0.000000 16 H 4.577904 4.953099 1.093310 1.754026 1.767169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8468276 3.0371670 2.1492770 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7278875096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.21D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000401 0.000859 0.001319 Rot= 1.000000 -0.000082 0.000077 -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) = -234.696038210 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001625236 -0.001296919 -0.002388388 2 6 -0.001690994 0.002510993 0.002280154 3 6 -0.001410944 -0.002436968 0.002603987 4 6 0.001448466 0.001274903 -0.002532609 5 1 -0.000004731 0.000007307 0.000012510 6 1 -0.000005229 0.000007854 0.000006244 7 1 0.000001147 -0.000008281 -0.000005345 8 1 0.000003670 -0.000001576 0.000010831 9 6 -0.000015913 -0.000038384 0.000061883 10 1 0.000026381 0.000014977 0.000000686 11 1 0.000000475 0.000006744 -0.000015336 12 1 0.000009265 -0.000000714 -0.000018716 13 6 0.000048971 -0.000037576 0.000005193 14 1 -0.000011584 -0.000003209 -0.000016548 15 1 -0.000016205 0.000005465 -0.000003425 16 1 -0.000008013 -0.000004618 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603987 RMS 0.001012955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658784 RMS 0.000536351 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 39 out of 61 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= -2.95D-06 DEPred=-2.73D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 9.6547D-01 5.6436D-02 Trust test= 1.08D+00 RLast= 1.88D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00266 0.00322 0.01190 0.01918 0.02955 Eigenvalues --- 0.03035 0.03688 0.03723 0.05840 0.06281 Eigenvalues --- 0.06947 0.07199 0.11092 0.12656 0.13593 Eigenvalues --- 0.14469 0.15051 0.15566 0.15984 0.16007 Eigenvalues --- 0.16075 0.16444 0.19343 0.20087 0.24513 Eigenvalues --- 0.30844 0.31554 0.33542 0.33830 0.34057 Eigenvalues --- 0.34402 0.34492 0.34732 0.34849 0.35098 Eigenvalues --- 0.35545 0.35611 0.37189 0.40509 0.58358 Eigenvalues --- 0.588691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.02226420D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21480 -0.21480 Iteration 1 RMS(Cart)= 0.00093476 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52261 0.00002 -0.00005 0.00007 0.00001 2.52263 R2 2.04772 0.00000 0.00001 -0.00001 0.00000 2.04772 R3 2.04613 0.00001 0.00005 -0.00003 0.00002 2.04616 R4 2.82164 -0.00004 0.00002 -0.00010 -0.00008 2.82156 R5 2.85010 -0.00004 0.00000 -0.00013 -0.00013 2.84998 R6 2.52264 0.00002 -0.00004 0.00005 0.00001 2.52265 R7 2.84965 0.00004 -0.00001 0.00016 0.00015 2.84980 R8 2.04610 0.00001 0.00002 0.00002 0.00004 2.04614 R9 2.04773 -0.00000 0.00000 -0.00001 -0.00001 2.04773 R10 2.06608 0.00001 -0.00002 0.00001 -0.00001 2.06607 R11 2.06695 0.00001 0.00000 0.00006 0.00006 2.06701 R12 2.06109 0.00000 -0.00001 0.00002 0.00001 2.06110 R13 2.06701 0.00001 0.00002 0.00000 0.00002 2.06704 R14 2.06116 -0.00001 -0.00003 -0.00001 -0.00004 2.06112 R15 2.06606 0.00001 0.00006 -0.00004 0.00003 2.06608 A1 2.11373 0.00001 0.00025 -0.00011 0.00014 2.11386 A2 2.13478 -0.00001 -0.00021 0.00009 -0.00012 2.13466 A3 2.03466 -0.00000 -0.00004 0.00002 -0.00002 2.03464 A4 2.12040 -0.00008 -0.00031 0.00013 -0.00018 2.12022 A5 2.11378 0.00013 0.00040 -0.00013 0.00026 2.11404 A6 2.04805 -0.00001 -0.00004 -0.00002 -0.00007 2.04799 A7 2.11973 0.00003 -0.00000 0.00023 0.00022 2.11996 A8 2.04834 -0.00007 -0.00020 -0.00004 -0.00024 2.04811 A9 2.11414 0.00008 0.00024 -0.00020 0.00004 2.11418 A10 2.13458 0.00000 -0.00009 0.00007 -0.00002 2.13456 A11 2.11378 0.00001 0.00011 -0.00001 0.00009 2.11387 A12 2.03480 -0.00001 -0.00002 -0.00006 -0.00008 2.03473 A13 1.94382 0.00000 -0.00018 0.00021 0.00003 1.94385 A14 1.93425 0.00001 -0.00008 -0.00003 -0.00011 1.93414 A15 1.93992 0.00001 -0.00004 0.00015 0.00012 1.94004 A16 1.86142 -0.00001 0.00008 -0.00020 -0.00013 1.86129 A17 1.88512 0.00001 0.00027 0.00000 0.00027 1.88539 A18 1.89660 -0.00002 -0.00004 -0.00015 -0.00019 1.89641 A19 1.93429 -0.00001 -0.00004 -0.00005 -0.00009 1.93419 A20 1.94014 -0.00001 -0.00000 -0.00000 -0.00001 1.94013 A21 1.94397 -0.00000 -0.00021 0.00014 -0.00007 1.94390 A22 1.89617 0.00002 0.00016 -0.00001 0.00015 1.89632 A23 1.86120 0.00000 0.00001 -0.00005 -0.00004 1.86116 A24 1.88535 0.00001 0.00009 -0.00002 0.00006 1.88541 D1 3.10742 0.00050 0.00064 -0.00033 0.00031 3.10773 D2 0.01407 -0.00049 -0.00040 0.00030 -0.00011 0.01397 D3 -0.02729 0.00050 0.00060 -0.00029 0.00032 -0.02697 D4 -3.12064 -0.00049 -0.00044 0.00034 -0.00010 -3.12074 D5 -2.30383 -0.00266 0.00000 0.00000 -0.00000 -2.30383 D6 0.79101 -0.00170 0.00091 -0.00028 0.00063 0.79164 D7 0.79126 -0.00170 0.00102 -0.00061 0.00041 0.79167 D8 -2.39708 -0.00074 0.00193 -0.00089 0.00104 -2.39604 D9 2.04621 0.00049 0.00145 0.00072 0.00218 2.04838 D10 -2.16774 0.00048 0.00138 0.00058 0.00197 -2.16577 D11 -0.05673 0.00047 0.00125 0.00048 0.00173 -0.05500 D12 -1.04907 -0.00046 0.00046 0.00132 0.00178 -1.04729 D13 1.02017 -0.00047 0.00039 0.00118 0.00157 1.02174 D14 3.13117 -0.00048 0.00026 0.00108 0.00133 3.13251 D15 -0.02766 0.00050 0.00062 0.00002 0.00064 -0.02702 D16 3.10746 0.00049 0.00056 -0.00031 0.00025 3.10770 D17 -3.12074 -0.00049 -0.00032 0.00030 -0.00001 -3.12076 D18 0.01437 -0.00050 -0.00038 -0.00003 -0.00040 0.01397 D19 1.02382 -0.00049 -0.00090 -0.00003 -0.00092 1.02290 D20 3.13445 -0.00048 -0.00072 -0.00008 -0.00080 3.13364 D21 -1.04527 -0.00048 -0.00075 -0.00002 -0.00077 -1.04604 D22 -2.16436 0.00047 0.00001 -0.00029 -0.00029 -2.16465 D23 -0.05374 0.00048 0.00018 -0.00034 -0.00017 -0.05390 D24 2.04973 0.00048 0.00015 -0.00028 -0.00013 2.04960 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003827 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.021570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914467 -1.175335 1.689397 2 6 0 -0.166925 -0.072556 1.605366 3 6 0 1.098989 0.072440 2.383700 4 6 0 1.361172 1.175421 3.088489 5 1 0 0.686388 2.021924 3.110673 6 1 0 2.267337 1.262141 3.676330 7 1 0 -1.847965 -1.261796 1.145969 8 1 0 -0.630102 -2.021970 2.301570 9 6 0 -0.601805 1.101902 0.765115 10 1 0 -0.763468 1.992474 1.378376 11 1 0 0.167511 1.361614 0.032223 12 1 0 -1.529694 0.884356 0.234747 13 6 0 2.045029 -1.101927 2.392793 14 1 0 2.352820 -1.361131 1.375670 15 1 0 2.936585 -0.884759 2.982356 16 1 0 1.570380 -1.992796 2.812814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334917 0.000000 3 C 2.468401 1.493106 0.000000 4 C 3.558377 2.468234 1.334928 0.000000 5 H 3.847757 2.716789 2.121136 1.082772 0.000000 6 H 4.473597 3.463515 2.109814 1.083610 1.842997 7 H 1.083609 2.109795 3.463626 4.473474 4.589753 8 H 1.082779 2.121190 2.717178 3.848080 4.329074 9 C 2.477471 1.508143 2.563652 3.042491 2.829757 10 H 3.186620 2.161420 2.857613 2.847131 2.259160 11 H 3.217610 2.154872 2.838850 3.286375 3.190940 12 H 2.595542 2.156714 3.491015 4.072551 3.804738 13 C 3.042823 2.563666 1.508049 2.477491 3.481336 14 H 3.287568 2.839418 2.154842 3.217330 4.151180 15 H 4.072687 3.491067 2.156705 2.595675 3.678133 16 H 2.846888 2.857180 2.161376 3.187061 4.121667 6 7 8 9 10 6 H 0.000000 7 H 5.450568 0.000000 8 H 4.590262 1.842952 0.000000 9 C 4.090577 2.699080 3.481389 0.000000 10 H 3.872951 3.438083 4.121387 1.093317 0.000000 11 H 4.206980 3.490681 4.151478 1.093814 1.754091 12 H 5.138546 2.353208 3.678009 1.090685 1.767177 13 C 2.699204 4.090909 2.830394 3.809452 4.300233 14 H 3.490258 4.208233 3.192463 3.894755 4.577982 15 H 2.353438 5.138716 3.804994 4.624196 4.953949 16 H 3.438898 3.872702 2.259279 4.299839 4.835993 11 12 13 14 15 11 H 0.000000 12 H 1.774626 0.000000 13 C 3.894406 4.623973 0.000000 14 H 3.740824 4.627940 1.093829 0.000000 15 H 4.627877 5.534146 1.090697 1.774585 0.000000 16 H 4.577313 4.953270 1.093324 1.754022 1.767203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8461397 3.0372741 2.1495964 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7292129026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.21D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000061 0.000161 0.000125 Rot= 1.000000 -0.000021 0.000028 -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) = -234.696038328 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614992 -0.001284094 -0.002383332 2 6 -0.001703443 0.002480635 0.002302350 3 6 -0.001326419 -0.002443487 0.002577852 4 6 0.001409672 0.001264771 -0.002516021 5 1 0.000002543 0.000000431 0.000004908 6 1 -0.000000075 0.000000624 0.000001129 7 1 0.000000176 0.000002265 -0.000003660 8 1 -0.000000915 0.000001725 0.000001225 9 6 -0.000006761 -0.000026701 0.000021759 10 1 0.000006273 0.000006775 -0.000002652 11 1 0.000000445 0.000006347 -0.000004224 12 1 0.000002129 0.000003188 -0.000004076 13 6 0.000006954 -0.000017796 0.000007715 14 1 -0.000003126 0.000001855 -0.000002987 15 1 -0.000002712 0.000002254 0.000000492 16 1 0.000000267 0.000001208 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577852 RMS 0.001006105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645869 RMS 0.000533484 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 39 out of 61 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= -1.18D-07 DEPred=-1.02D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.92D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00264 0.00283 0.01249 0.01910 0.02937 Eigenvalues --- 0.03026 0.03686 0.03716 0.05801 0.06226 Eigenvalues --- 0.06901 0.07208 0.11095 0.12693 0.13653 Eigenvalues --- 0.14535 0.14964 0.15535 0.15952 0.15998 Eigenvalues --- 0.16016 0.16392 0.19342 0.20220 0.23822 Eigenvalues --- 0.28894 0.31571 0.33331 0.33707 0.33959 Eigenvalues --- 0.34399 0.34508 0.34737 0.34862 0.35124 Eigenvalues --- 0.35541 0.35610 0.36865 0.41731 0.58378 Eigenvalues --- 0.588411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.63523202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46775 -0.52402 0.05627 Iteration 1 RMS(Cart)= 0.00027015 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52263 0.00000 0.00002 -0.00001 0.00002 2.52264 R2 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04773 R3 2.04616 0.00000 -0.00000 -0.00000 -0.00000 2.04615 R4 2.82156 -0.00000 -0.00004 0.00001 -0.00003 2.82153 R5 2.84998 -0.00002 -0.00006 -0.00002 -0.00008 2.84990 R6 2.52265 -0.00000 0.00002 -0.00002 -0.00001 2.52264 R7 2.84980 0.00001 0.00007 -0.00001 0.00006 2.84986 R8 2.04614 -0.00000 0.00001 -0.00001 0.00000 2.04615 R9 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R10 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R11 2.06701 0.00000 0.00003 -0.00000 0.00002 2.06703 R12 2.06110 0.00000 0.00001 -0.00001 0.00000 2.06110 R13 2.06704 0.00000 0.00001 -0.00000 0.00000 2.06704 R14 2.06112 -0.00000 -0.00001 0.00000 -0.00001 2.06111 R15 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 A1 2.11386 -0.00000 -0.00000 -0.00001 -0.00001 2.11385 A2 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A3 2.03464 0.00000 0.00000 0.00001 0.00002 2.03466 A4 2.12022 -0.00004 -0.00000 -0.00006 -0.00007 2.12015 A5 2.11404 0.00008 0.00002 -0.00000 0.00002 2.11406 A6 2.04799 0.00000 -0.00002 0.00007 0.00005 2.04803 A7 2.11996 -0.00000 0.00011 0.00003 0.00013 2.12009 A8 2.04811 -0.00003 -0.00006 0.00000 -0.00006 2.04805 A9 2.11418 0.00007 -0.00005 -0.00003 -0.00008 2.11410 A10 2.13456 0.00001 0.00002 0.00002 0.00004 2.13460 A11 2.11387 -0.00000 0.00002 -0.00002 -0.00001 2.11387 A12 2.03473 -0.00000 -0.00003 -0.00000 -0.00003 2.03470 A13 1.94385 0.00000 0.00006 -0.00002 0.00004 1.94389 A14 1.93414 0.00001 -0.00003 0.00005 0.00002 1.93416 A15 1.94004 0.00000 0.00006 -0.00001 0.00005 1.94009 A16 1.86129 -0.00001 -0.00008 -0.00001 -0.00009 1.86120 A17 1.88539 -0.00000 0.00006 -0.00001 0.00005 1.88544 A18 1.89641 -0.00001 -0.00008 0.00001 -0.00007 1.89634 A19 1.93419 -0.00001 -0.00003 -0.00000 -0.00003 1.93416 A20 1.94013 -0.00000 -0.00000 -0.00003 -0.00003 1.94010 A21 1.94390 0.00000 0.00002 -0.00002 0.00000 1.94390 A22 1.89632 0.00000 0.00003 0.00001 0.00004 1.89636 A23 1.86116 0.00000 -0.00002 0.00004 0.00002 1.86117 A24 1.88541 0.00000 0.00001 0.00000 0.00001 1.88542 D1 3.10773 0.00049 -0.00002 0.00002 -0.00000 3.10773 D2 0.01397 -0.00049 0.00006 -0.00001 0.00005 0.01401 D3 -0.02697 0.00049 -0.00001 0.00003 0.00002 -0.02696 D4 -3.12074 -0.00049 0.00007 -0.00000 0.00007 -3.12067 D5 -2.30383 -0.00265 -0.00000 0.00000 -0.00000 -2.30384 D6 0.79164 -0.00169 0.00006 -0.00012 -0.00006 0.79158 D7 0.79167 -0.00170 -0.00008 0.00002 -0.00005 0.79162 D8 -2.39604 -0.00074 -0.00002 -0.00009 -0.00011 -2.39615 D9 2.04838 0.00048 0.00064 -0.00002 0.00062 2.04900 D10 -2.16577 0.00047 0.00056 -0.00002 0.00054 -2.16524 D11 -0.05500 0.00047 0.00048 0.00002 0.00050 -0.05451 D12 -1.04729 -0.00047 0.00071 -0.00005 0.00067 -1.04663 D13 1.02174 -0.00047 0.00063 -0.00004 0.00059 1.02232 D14 3.13251 -0.00047 0.00056 -0.00001 0.00055 3.13305 D15 -0.02702 0.00049 0.00014 -0.00010 0.00003 -0.02699 D16 3.10770 0.00049 -0.00003 0.00003 0.00000 3.10771 D17 -3.12076 -0.00049 0.00008 0.00002 0.00010 -3.12066 D18 0.01397 -0.00049 -0.00009 0.00015 0.00007 0.01403 D19 1.02290 -0.00047 -0.00020 -0.00013 -0.00032 1.02257 D20 3.13364 -0.00047 -0.00019 -0.00013 -0.00032 3.13333 D21 -1.04604 -0.00047 -0.00016 -0.00016 -0.00032 -1.04636 D22 -2.16465 0.00047 -0.00014 -0.00024 -0.00038 -2.16503 D23 -0.05390 0.00047 -0.00012 -0.00025 -0.00037 -0.05427 D24 2.04960 0.00047 -0.00010 -0.00028 -0.00038 2.04922 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.231306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5081 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3349 -DE/DX = 0.0 ! ! R7 R(3,13) 1.508 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.1153 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.3073 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.5763 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4794 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.1258 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.341 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4647 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3479 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.1335 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.3015 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.1161 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.5814 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.3744 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.8178 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.1561 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6441 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0252 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6566 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.8212 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.1613 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.3771 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.651 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.6365 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.0262 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.06 -DE/DX = 0.0005 ! ! D2 D(7,1,2,9) 0.8002 -DE/DX = -0.0005 ! ! D3 D(8,1,2,3) -1.5455 -DE/DX = 0.0005 ! ! D4 D(8,1,2,9) -178.8053 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) -131.9999 -DE/DX = -0.0026 ! ! D6 D(1,2,3,13) 45.3577 -DE/DX = -0.0017 ! ! D7 D(9,2,3,4) 45.3594 -DE/DX = -0.0017 ! ! D8 D(9,2,3,13) -137.2829 -DE/DX = -0.0007 ! ! D9 D(1,2,9,10) 117.3637 -DE/DX = 0.0005 ! ! D10 D(1,2,9,11) -124.0896 -DE/DX = 0.0005 ! ! D11 D(1,2,9,12) -3.1514 -DE/DX = 0.0005 ! ! D12 D(3,2,9,10) -60.0055 -DE/DX = -0.0005 ! ! D13 D(3,2,9,11) 58.5411 -DE/DX = -0.0005 ! ! D14 D(3,2,9,12) 179.4793 -DE/DX = -0.0005 ! ! D15 D(2,3,4,5) -1.5483 -DE/DX = 0.0005 ! ! D16 D(2,3,4,6) 178.0584 -DE/DX = 0.0005 ! ! D17 D(13,3,4,5) -178.8063 -DE/DX = -0.0005 ! ! D18 D(13,3,4,6) 0.8004 -DE/DX = -0.0005 ! ! D19 D(2,3,13,14) 58.6076 -DE/DX = -0.0005 ! ! D20 D(2,3,13,15) 179.5446 -DE/DX = -0.0005 ! ! D21 D(2,3,13,16) -59.9336 -DE/DX = -0.0005 ! ! D22 D(4,3,13,14) -124.0255 -DE/DX = 0.0005 ! ! D23 D(4,3,13,15) -3.0884 -DE/DX = 0.0005 ! ! D24 D(4,3,13,16) 117.4334 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01879026 RMS(Int)= 0.01029903 Iteration 2 RMS(Cart)= 0.00032916 RMS(Int)= 0.01029834 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.01029834 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01029834 Iteration 1 RMS(Cart)= 0.01144694 RMS(Int)= 0.00627182 Iteration 2 RMS(Cart)= 0.00697195 RMS(Int)= 0.00697800 Iteration 3 RMS(Cart)= 0.00424415 RMS(Int)= 0.00797289 Iteration 4 RMS(Cart)= 0.00258274 RMS(Int)= 0.00871896 Iteration 5 RMS(Cart)= 0.00157136 RMS(Int)= 0.00921176 Iteration 6 RMS(Cart)= 0.00095591 RMS(Int)= 0.00952357 Iteration 7 RMS(Cart)= 0.00058146 RMS(Int)= 0.00971722 Iteration 8 RMS(Cart)= 0.00035367 RMS(Int)= 0.00983639 Iteration 9 RMS(Cart)= 0.00021511 RMS(Int)= 0.00990937 Iteration 10 RMS(Cart)= 0.00013084 RMS(Int)= 0.00995393 Iteration 11 RMS(Cart)= 0.00007958 RMS(Int)= 0.00998110 Iteration 12 RMS(Cart)= 0.00004840 RMS(Int)= 0.00999765 Iteration 13 RMS(Cart)= 0.00002944 RMS(Int)= 0.01000772 Iteration 14 RMS(Cart)= 0.00001790 RMS(Int)= 0.01001385 Iteration 15 RMS(Cart)= 0.00001089 RMS(Int)= 0.01001758 Iteration 16 RMS(Cart)= 0.00000662 RMS(Int)= 0.01001985 Iteration 17 RMS(Cart)= 0.00000403 RMS(Int)= 0.01002123 Iteration 18 RMS(Cart)= 0.00000245 RMS(Int)= 0.01002207 Iteration 19 RMS(Cart)= 0.00000149 RMS(Int)= 0.01002258 Iteration 20 RMS(Cart)= 0.00000091 RMS(Int)= 0.01002289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934555 -1.154185 1.722013 2 6 0 -0.158876 -0.075320 1.592764 3 6 0 1.106485 0.075307 2.370901 4 6 0 1.341061 1.154204 3.121426 5 1 0 0.650338 1.986695 3.170028 6 1 0 2.239685 1.234197 3.721683 7 1 0 -1.875676 -1.234111 1.190847 8 1 0 -0.666395 -1.986724 2.360355 9 6 0 -0.588375 1.088274 0.734862 10 1 0 -0.728618 1.993325 1.332056 11 1 0 0.174393 1.321929 -0.013558 12 1 0 -1.526550 0.873774 0.221591 13 6 0 2.065860 -1.088279 2.367174 14 1 0 2.389811 -1.321829 1.348814 15 1 0 2.947096 -0.873874 2.973060 16 1 0 1.596103 -1.993384 2.761571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335040 0.000000 3 C 2.469524 1.493093 0.000000 4 C 3.530644 2.469484 1.335040 0.000000 5 H 3.804439 2.719282 2.121339 1.082821 0.000000 6 H 4.447342 3.464135 2.109925 1.083620 1.842987 7 H 1.083621 2.109914 3.464158 4.447312 4.546592 8 H 1.082826 2.121376 2.719409 3.804541 4.263498 9 C 2.474456 1.508117 2.564231 3.069651 2.876040 10 H 3.178253 2.161450 2.850543 2.861737 2.297761 11 H 3.220732 2.154912 2.847545 3.349235 3.286892 12 H 2.591205 2.156717 3.491412 4.087895 3.830237 13 C 3.069702 2.564225 1.508094 2.474462 3.479044 14 H 3.349447 2.847649 2.154896 3.220679 4.157995 15 H 4.087898 3.491414 2.156708 2.591228 3.673792 16 H 2.861672 2.850444 2.161442 3.178341 4.111245 6 7 8 9 10 6 H 0.000000 7 H 5.425300 0.000000 8 H 4.546740 1.842969 0.000000 9 C 4.115862 2.694168 3.479070 0.000000 10 H 3.885539 3.428123 4.111211 1.093355 0.000000 11 H 4.269093 3.490949 4.158073 1.093866 1.754104 12 H 5.154132 2.346173 3.673776 1.090702 1.767264 13 C 2.694218 4.115911 2.876190 3.800894 4.286824 14 H 3.490891 4.269312 3.287201 3.880094 4.551388 15 H 2.346237 5.154143 3.830295 4.621592 4.942125 16 H 3.428308 3.885475 2.297807 4.286737 4.831324 11 12 13 14 15 11 H 0.000000 12 H 1.774640 0.000000 13 C 3.880031 4.621536 0.000000 14 H 3.708584 4.629167 1.093868 0.000000 15 H 4.629182 5.535194 1.090708 1.774657 0.000000 16 H 4.551253 4.941969 1.093360 1.754093 1.767261 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8597409 2.9877257 2.1692587 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6115442739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.40D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.002064 0.000128 -0.003251 Rot= 1.000000 -0.000015 0.000012 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) = -234.695226978 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002718756 -0.001648487 -0.002546293 2 6 -0.004456139 0.004118261 0.003431079 3 6 -0.001051310 -0.004108301 0.005530441 4 6 0.001041006 0.001642916 -0.003573709 5 1 -0.000102684 0.000143792 -0.000163814 6 1 0.000054233 0.000006899 -0.000131816 7 1 0.000093362 -0.000005708 -0.000108590 8 1 0.000193822 -0.000143546 0.000014610 9 6 0.000876861 -0.000173594 -0.000923462 10 1 0.000247253 -0.000101357 0.000200539 11 1 -0.000027947 0.000225879 -0.000147960 12 1 0.000068844 -0.000015146 -0.000103630 13 6 0.000429870 0.000165013 -0.001199777 14 1 0.000147000 -0.000221740 -0.000040053 15 1 0.000061215 0.000014330 -0.000108919 16 1 -0.000294144 0.000100788 -0.000128646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530441 RMS 0.001671880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003428787 RMS 0.000806175 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00264 0.00283 0.01245 0.01917 0.02937 Eigenvalues --- 0.03026 0.03686 0.03716 0.05801 0.06226 Eigenvalues --- 0.06901 0.07208 0.11095 0.12693 0.13652 Eigenvalues --- 0.14535 0.14961 0.15535 0.15952 0.15998 Eigenvalues --- 0.16016 0.16391 0.19326 0.20190 0.23781 Eigenvalues --- 0.28874 0.31570 0.33324 0.33696 0.33958 Eigenvalues --- 0.34397 0.34507 0.34734 0.34861 0.35117 Eigenvalues --- 0.35540 0.35610 0.36858 0.41632 0.58376 Eigenvalues --- 0.588381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70750521D-04 EMin= 2.63791877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04096789 RMS(Int)= 0.00063197 Iteration 2 RMS(Cart)= 0.00096510 RMS(Int)= 0.00009184 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009184 Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00002065 Iteration 2 RMS(Cart)= 0.00002297 RMS(Int)= 0.00002297 Iteration 3 RMS(Cart)= 0.00001402 RMS(Int)= 0.00002625 Iteration 4 RMS(Cart)= 0.00000856 RMS(Int)= 0.00002872 Iteration 5 RMS(Cart)= 0.00000522 RMS(Int)= 0.00003036 Iteration 6 RMS(Cart)= 0.00000319 RMS(Int)= 0.00003140 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00003204 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003244 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52286 -0.00055 0.00000 -0.00189 -0.00189 2.52097 R2 2.04775 -0.00003 0.00000 0.00016 0.00016 2.04791 R3 2.04624 0.00017 0.00000 0.00051 0.00051 2.04675 R4 2.82154 0.00011 0.00000 0.00424 0.00424 2.82578 R5 2.84993 0.00017 0.00000 -0.00196 -0.00196 2.84797 R6 2.52286 -0.00055 0.00000 -0.00231 -0.00231 2.52055 R7 2.84988 0.00018 0.00000 -0.00017 -0.00017 2.84971 R8 2.04624 0.00017 0.00000 0.00063 0.00063 2.04687 R9 2.04775 -0.00003 0.00000 0.00015 0.00015 2.04790 R10 2.06614 -0.00001 0.00000 0.00014 0.00014 2.06628 R11 2.06711 0.00013 0.00000 0.00076 0.00076 2.06787 R12 2.06113 -0.00001 0.00000 0.00027 0.00027 2.06140 R13 2.06711 0.00013 0.00000 0.00040 0.00040 2.06751 R14 2.06114 -0.00001 0.00000 0.00027 0.00027 2.06141 R15 2.06615 -0.00000 0.00000 -0.00021 -0.00021 2.06594 A1 2.11386 -0.00000 0.00000 0.00039 0.00039 2.11424 A2 2.13472 -0.00010 0.00000 -0.00197 -0.00197 2.13276 A3 2.03458 0.00010 0.00000 0.00157 0.00157 2.03616 A4 2.12171 -0.00086 0.00000 -0.00279 -0.00306 2.11866 A5 2.10960 0.00165 0.00000 0.00974 0.00950 2.11910 A6 2.04877 -0.00066 0.00000 -0.00386 -0.00412 2.04465 A7 2.12165 -0.00086 0.00000 -0.00090 -0.00116 2.12049 A8 2.04879 -0.00067 0.00000 -0.00497 -0.00523 2.04356 A9 2.10964 0.00166 0.00000 0.00897 0.00872 2.11836 A10 2.13467 -0.00010 0.00000 -0.00166 -0.00166 2.13301 A11 2.11388 -0.00000 0.00000 0.00082 0.00082 2.11469 A12 2.03462 0.00010 0.00000 0.00083 0.00083 2.03546 A13 1.94388 -0.00048 0.00000 -0.00175 -0.00175 1.94213 A14 1.93417 0.00037 0.00000 -0.00010 -0.00011 1.93406 A15 1.94006 0.00010 0.00000 0.00300 0.00300 1.94306 A16 1.86120 -0.00006 0.00000 -0.00346 -0.00346 1.85774 A17 1.88546 0.00023 0.00000 0.00299 0.00299 1.88845 A18 1.89635 -0.00016 0.00000 -0.00086 -0.00086 1.89549 A19 1.93417 0.00037 0.00000 -0.00115 -0.00115 1.93303 A20 1.94007 0.00010 0.00000 0.00181 0.00181 1.94187 A21 1.94389 -0.00049 0.00000 -0.00207 -0.00207 1.94182 A22 1.89637 -0.00016 0.00000 -0.00011 -0.00011 1.89626 A23 1.86117 -0.00005 0.00000 -0.00166 -0.00167 1.85951 A24 1.88544 0.00023 0.00000 0.00317 0.00317 1.88862 D1 3.08824 0.00097 0.00000 0.02364 0.02373 3.11198 D2 0.03347 -0.00075 0.00000 -0.01936 -0.01944 0.01402 D3 -0.04644 0.00074 0.00000 0.02531 0.02540 -0.02104 D4 -3.10122 -0.00098 0.00000 -0.01769 -0.01778 -3.11899 D5 -2.19912 -0.00343 0.00000 0.00000 0.00001 -2.19911 D6 0.85852 -0.00165 0.00000 0.04215 0.04203 0.90055 D7 0.85856 -0.00165 0.00000 0.04221 0.04207 0.90063 D8 -2.36699 0.00012 0.00000 0.08437 0.08410 -2.28289 D9 2.03033 0.00088 0.00000 0.04822 0.04830 2.07864 D10 -2.18389 0.00074 0.00000 0.04269 0.04277 -2.14112 D11 -0.07317 0.00086 0.00000 0.04356 0.04364 -0.02953 D12 -1.02796 -0.00075 0.00000 0.00695 0.00687 -1.02109 D13 1.04100 -0.00089 0.00000 0.00142 0.00134 1.04234 D14 -3.13146 -0.00078 0.00000 0.00229 0.00221 -3.12926 D15 -0.04647 0.00074 0.00000 0.02512 0.02522 -0.02125 D16 3.08822 0.00097 0.00000 0.02401 0.02411 3.11233 D17 -3.10121 -0.00098 0.00000 -0.01781 -0.01792 -3.11913 D18 0.03349 -0.00074 0.00000 -0.01892 -0.01903 0.01446 D19 1.04125 -0.00089 0.00000 -0.00572 -0.00578 1.03547 D20 -3.13119 -0.00078 0.00000 -0.00541 -0.00547 -3.13666 D21 -1.02769 -0.00075 0.00000 -0.00155 -0.00161 -1.02931 D22 -2.18369 0.00074 0.00000 0.03563 0.03570 -2.14799 D23 -0.07294 0.00085 0.00000 0.03594 0.03600 -0.03694 D24 2.03056 0.00088 0.00000 0.03980 0.03986 2.07041 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.113316 0.001800 NO RMS Displacement 0.041153 0.001200 NO Predicted change in Energy=-1.400261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951856 -1.150555 1.747471 2 6 0 -0.176584 -0.072613 1.618412 3 6 0 1.090470 0.073462 2.398968 4 6 0 1.325578 1.149803 3.150825 5 1 0 0.624185 1.972570 3.216605 6 1 0 2.233785 1.237974 3.735457 7 1 0 -1.882945 -1.239932 1.200202 8 1 0 -0.692872 -1.972506 2.403533 9 6 0 -0.568228 1.073928 0.722115 10 1 0 -0.679835 2.001471 1.290262 11 1 0 0.205001 1.261965 -0.029007 12 1 0 -1.509887 0.873012 0.209426 13 6 0 2.067240 -1.074114 2.343623 14 1 0 2.383615 -1.264626 1.313759 15 1 0 2.951988 -0.870013 2.948205 16 1 0 1.612131 -1.999826 2.705731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334040 0.000000 3 C 2.468554 1.495336 0.000000 4 C 3.528138 2.469632 1.333820 0.000000 5 H 3.794229 2.716289 2.119567 1.083156 0.000000 6 H 4.450334 3.465458 2.109375 1.083701 1.843815 7 H 1.083706 2.109313 3.464569 4.450886 4.546620 8 H 1.083094 2.119567 2.714095 3.792282 4.237847 9 C 2.479284 1.507079 2.562039 3.080729 2.907213 10 H 3.196608 2.159344 2.842609 2.865086 2.326392 11 H 3.211611 2.154227 2.844583 3.373367 3.348832 12 H 2.602269 2.158042 3.492167 4.094913 3.847911 13 C 3.078341 2.561969 1.508004 2.479404 3.482355 14 H 3.365485 2.840481 2.154155 3.213055 4.146789 15 H 4.093955 3.491728 2.158022 2.601138 3.683882 16 H 2.865930 2.845332 2.159805 3.193804 4.125162 6 7 8 9 10 6 H 0.000000 7 H 5.432771 0.000000 8 H 4.543844 1.844165 0.000000 9 C 4.118060 2.703886 3.481876 0.000000 10 H 3.879574 3.458653 4.126989 1.093427 0.000000 11 H 4.276416 3.482810 4.145507 1.094269 1.752219 12 H 5.155694 2.363333 3.684914 1.090844 1.769354 13 C 2.703829 4.115686 2.903259 3.766838 4.256197 14 H 3.485696 4.268143 3.339682 3.812119 4.478021 15 H 2.362031 5.154506 3.846708 4.596336 4.917757 16 H 3.454003 3.880672 2.324889 4.258716 4.823591 11 12 13 14 15 11 H 0.000000 12 H 1.774535 0.000000 13 C 3.815046 4.598036 0.000000 14 H 3.596254 4.576943 1.094079 0.000000 15 H 4.577670 5.517914 1.090851 1.774875 0.000000 16 H 4.483089 4.922574 1.093246 1.753081 1.769319 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8280913 2.9756026 2.1902096 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6122320139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.45D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.008439 0.000294 0.014649 Rot= 1.000000 -0.000063 0.000108 -0.000088 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695378346 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427718 -0.001166367 -0.002061441 2 6 -0.001689542 0.002406928 0.002413697 3 6 -0.000997961 -0.002887716 0.002392552 4 6 0.001086545 0.001464572 -0.002160801 5 1 -0.000041741 0.000012225 -0.000081495 6 1 -0.000003940 0.000008288 0.000019465 7 1 -0.000018634 -0.000064884 0.000026234 8 1 0.000057917 -0.000048418 -0.000019944 9 6 0.000230584 0.000433428 -0.000381334 10 1 -0.000052981 -0.000101142 0.000126714 11 1 -0.000001516 -0.000083141 -0.000001606 12 1 0.000033645 -0.000069831 0.000010249 13 6 0.000004193 0.000175320 -0.000265558 14 1 0.000069161 -0.000043564 -0.000015313 15 1 -0.000001440 -0.000013179 -0.000045368 16 1 -0.000102009 -0.000022520 0.000043950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887716 RMS 0.000976260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383876 RMS 0.000493782 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 40 out of 61 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=-1.40D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 9.6547D-01 4.7507D-01 Trust test= 1.08D+00 RLast= 1.58D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00286 0.01122 0.01911 0.02934 Eigenvalues --- 0.03024 0.03669 0.03713 0.05795 0.06256 Eigenvalues --- 0.06885 0.07227 0.11095 0.12696 0.13673 Eigenvalues --- 0.14431 0.14945 0.15532 0.15944 0.15999 Eigenvalues --- 0.16013 0.16401 0.19254 0.20159 0.23815 Eigenvalues --- 0.28903 0.31548 0.33331 0.33698 0.33959 Eigenvalues --- 0.34400 0.34510 0.34730 0.34860 0.35119 Eigenvalues --- 0.35540 0.35610 0.36865 0.41289 0.58391 Eigenvalues --- 0.588981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.57322196D-06 EMin= 2.73242847D-03 Quartic linear search produced a step of 0.13045. Iteration 1 RMS(Cart)= 0.00592593 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001396 Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000471 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000515 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52097 -0.00002 -0.00025 -0.00003 -0.00027 2.52070 R2 2.04791 0.00001 0.00002 0.00005 0.00007 2.04798 R3 2.04675 0.00004 0.00007 0.00008 0.00015 2.04690 R4 2.82578 -0.00018 0.00055 -0.00038 0.00017 2.82595 R5 2.84797 0.00023 -0.00026 0.00105 0.00079 2.84876 R6 2.52055 0.00013 -0.00030 0.00035 0.00005 2.52060 R7 2.84971 -0.00008 -0.00002 -0.00048 -0.00050 2.84921 R8 2.04687 0.00003 0.00008 -0.00004 0.00004 2.04691 R9 2.04790 0.00001 0.00002 0.00007 0.00009 2.04799 R10 2.06628 -0.00002 0.00002 -0.00001 0.00001 2.06629 R11 2.06787 -0.00001 0.00010 -0.00030 -0.00020 2.06767 R12 2.06140 -0.00002 0.00004 -0.00006 -0.00002 2.06138 R13 2.06751 0.00004 0.00005 0.00004 0.00009 2.06760 R14 2.06141 -0.00003 0.00004 -0.00001 0.00002 2.06143 R15 2.06594 0.00008 -0.00003 0.00019 0.00017 2.06610 A1 2.11424 0.00011 0.00005 0.00084 0.00089 2.11514 A2 2.13276 -0.00008 -0.00026 -0.00049 -0.00075 2.13201 A3 2.03616 -0.00004 0.00021 -0.00035 -0.00014 2.03601 A4 2.11866 -0.00005 -0.00040 0.00026 -0.00018 2.11848 A5 2.11910 0.00035 0.00124 0.00020 0.00140 2.12049 A6 2.04465 -0.00026 -0.00054 -0.00046 -0.00103 2.04362 A7 2.12049 -0.00039 -0.00015 -0.00124 -0.00143 2.11906 A8 2.04356 -0.00006 -0.00068 0.00021 -0.00051 2.04304 A9 2.11836 0.00048 0.00114 0.00105 0.00215 2.12051 A10 2.13301 -0.00011 -0.00022 -0.00067 -0.00089 2.13212 A11 2.11469 0.00007 0.00011 0.00043 0.00054 2.11523 A12 2.03546 0.00004 0.00011 0.00025 0.00035 2.03581 A13 1.94213 -0.00017 -0.00023 -0.00092 -0.00115 1.94098 A14 1.93406 -0.00003 -0.00001 -0.00017 -0.00019 1.93387 A15 1.94306 -0.00007 0.00039 -0.00104 -0.00065 1.94241 A16 1.85774 0.00015 -0.00045 0.00195 0.00150 1.85923 A17 1.88845 0.00009 0.00039 -0.00011 0.00027 1.88873 A18 1.89549 0.00003 -0.00011 0.00047 0.00035 1.89584 A19 1.93303 0.00012 -0.00015 0.00057 0.00042 1.93344 A20 1.94187 0.00003 0.00024 0.00009 0.00032 1.94220 A21 1.94182 -0.00014 -0.00027 -0.00053 -0.00080 1.94102 A22 1.89626 -0.00006 -0.00001 -0.00045 -0.00046 1.89579 A23 1.85951 0.00002 -0.00022 0.00045 0.00023 1.85973 A24 1.88862 0.00004 0.00041 -0.00012 0.00029 1.88890 D1 3.11198 0.00047 0.00310 -0.00016 0.00295 3.11493 D2 0.01402 -0.00048 -0.00254 -0.00018 -0.00274 0.01129 D3 -0.02104 0.00042 0.00331 -0.00095 0.00237 -0.01867 D4 -3.11899 -0.00053 -0.00232 -0.00098 -0.00331 -3.12231 D5 -2.19911 -0.00238 0.00000 0.00000 0.00000 -2.19911 D6 0.90055 -0.00146 0.00548 0.00057 0.00603 0.90659 D7 0.90063 -0.00146 0.00549 0.00004 0.00551 0.90613 D8 -2.28289 -0.00053 0.01097 0.00061 0.01154 -2.27135 D9 2.07864 0.00040 0.00630 -0.01130 -0.00499 2.07364 D10 -2.14112 0.00046 0.00558 -0.00957 -0.00398 -2.14510 D11 -0.02953 0.00044 0.00569 -0.00981 -0.00410 -0.03363 D12 -1.02109 -0.00052 0.00090 -0.01135 -0.01046 -1.03155 D13 1.04234 -0.00045 0.00017 -0.00961 -0.00945 1.03289 D14 -3.12926 -0.00047 0.00029 -0.00985 -0.00957 -3.13883 D15 -0.02125 0.00043 0.00329 -0.00078 0.00253 -0.01873 D16 3.11233 0.00047 0.00315 -0.00036 0.00280 3.11514 D17 -3.11913 -0.00052 -0.00234 -0.00135 -0.00370 -3.12283 D18 0.01446 -0.00049 -0.00248 -0.00093 -0.00343 0.01103 D19 1.03547 -0.00046 -0.00075 -0.00233 -0.00309 1.03238 D20 -3.13666 -0.00044 -0.00071 -0.00245 -0.00318 -3.13984 D21 -1.02931 -0.00047 -0.00021 -0.00291 -0.00314 -1.03244 D22 -2.14799 0.00044 0.00466 -0.00181 0.00285 -2.14514 D23 -0.03694 0.00046 0.00470 -0.00194 0.00277 -0.03417 D24 2.07041 0.00044 0.00520 -0.00240 0.00281 2.07323 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.017389 0.001800 NO RMS Displacement 0.005921 0.001200 NO Predicted change in Energy=-4.422831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954922 -1.149342 1.751847 2 6 0 -0.178792 -0.072254 1.622320 3 6 0 1.088832 0.072473 2.402377 4 6 0 1.323727 1.149300 3.153648 5 1 0 0.620633 1.970597 3.219977 6 1 0 2.232851 1.239543 3.736628 7 1 0 -1.885231 -1.239967 1.203384 8 1 0 -0.696745 -1.970188 2.409736 9 6 0 -0.564663 1.072727 0.720835 10 1 0 -0.682204 2.000298 1.287748 11 1 0 0.214203 1.260043 -0.024465 12 1 0 -1.502124 0.869388 0.201472 13 6 0 2.067279 -1.072949 2.339704 14 1 0 2.380579 -1.259798 1.308179 15 1 0 2.954006 -0.869547 2.941640 16 1 0 1.614358 -2.000324 2.700559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333895 0.000000 3 C 2.468390 1.495428 0.000000 4 C 3.527186 2.468749 1.333844 0.000000 5 H 3.791016 2.713822 2.119093 1.083176 0.000000 6 H 4.450621 3.465131 2.109754 1.083751 1.844076 7 H 1.083743 2.109738 3.464842 4.450791 4.544637 8 H 1.083172 2.119069 2.713080 3.790372 4.233410 9 C 2.480500 1.507499 2.561667 3.080660 2.908060 10 H 3.195309 2.158897 2.845255 2.868718 2.330617 11 H 3.213608 2.154382 2.839870 3.368042 3.346113 12 H 2.603530 2.157940 3.491720 4.096234 3.850991 13 C 3.079791 2.561419 1.507740 2.480678 3.482935 14 H 3.366691 2.838895 2.154258 3.213479 4.145822 15 H 4.095560 3.491519 2.158027 2.603555 3.686261 16 H 2.868000 2.845249 2.159069 3.195291 4.126197 6 7 8 9 10 6 H 0.000000 7 H 5.433590 0.000000 8 H 4.543737 1.844182 0.000000 9 C 4.116907 2.706530 3.482695 0.000000 10 H 3.882437 3.457414 4.125995 1.093432 0.000000 11 H 4.268628 3.487877 4.146029 1.094162 1.753118 12 H 5.156005 2.366427 3.686226 1.090833 1.769526 13 C 2.706738 4.116000 2.906849 3.761886 4.255716 14 H 3.487964 4.267143 3.344848 3.802644 4.473174 15 H 2.366501 5.155285 3.849976 4.591889 4.918678 16 H 3.457269 3.881598 2.329524 4.255712 4.824439 11 12 13 14 15 11 H 0.000000 12 H 1.774665 0.000000 13 C 3.803424 4.591878 0.000000 14 H 3.580325 4.564386 1.094127 0.000000 15 H 4.565025 5.512668 1.090864 1.774630 0.000000 16 H 4.473945 4.918653 1.093334 1.753339 1.769586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8222376 2.9750046 2.1936271 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6171984829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001692 -0.000034 0.002066 Rot= 1.000000 0.000034 -0.000085 0.000115 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) = -234.695383178 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318816 -0.001192421 -0.001994670 2 6 -0.001417722 0.002275219 0.002001898 3 6 -0.001037724 -0.002383644 0.002069278 4 6 0.001169494 0.001243813 -0.002063382 5 1 -0.000028954 -0.000003165 -0.000004152 6 1 -0.000014087 0.000005002 -0.000001911 7 1 0.000004726 -0.000022457 0.000011676 8 1 0.000001443 -0.000009680 0.000006484 9 6 0.000033157 0.000127835 -0.000037039 10 1 -0.000005105 -0.000020958 0.000010983 11 1 0.000004671 -0.000030837 0.000013561 12 1 0.000000682 -0.000012925 -0.000002526 13 6 0.000011519 0.000072581 -0.000015812 14 1 -0.000007722 -0.000008838 -0.000001192 15 1 -0.000012412 -0.000009871 -0.000000004 16 1 -0.000020781 -0.000029652 0.000006808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383644 RMS 0.000872937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002235575 RMS 0.000452195 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.83D-06 DEPred=-4.42D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 9.6547D-01 7.8964D-02 Trust test= 1.09D+00 RLast= 2.63D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00281 0.01115 0.01913 0.02954 Eigenvalues --- 0.03021 0.03670 0.03722 0.05796 0.06261 Eigenvalues --- 0.06894 0.07209 0.11094 0.12671 0.13688 Eigenvalues --- 0.14435 0.14932 0.15514 0.15743 0.15993 Eigenvalues --- 0.16010 0.16383 0.19328 0.20071 0.23695 Eigenvalues --- 0.28426 0.31651 0.33354 0.33688 0.33959 Eigenvalues --- 0.34399 0.34507 0.34725 0.34851 0.35059 Eigenvalues --- 0.35537 0.35610 0.36873 0.40184 0.58393 Eigenvalues --- 0.588851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.51135535D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11398 -0.11398 Iteration 1 RMS(Cart)= 0.00077130 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52070 0.00003 -0.00003 0.00003 0.00000 2.52070 R2 2.04798 -0.00001 0.00001 -0.00003 -0.00002 2.04795 R3 2.04690 0.00001 0.00002 0.00003 0.00005 2.04694 R4 2.82595 -0.00006 0.00002 -0.00011 -0.00009 2.82585 R5 2.84876 0.00005 0.00009 0.00014 0.00023 2.84899 R6 2.52060 0.00004 0.00001 0.00005 0.00006 2.52066 R7 2.84921 -0.00004 -0.00006 -0.00009 -0.00015 2.84907 R8 2.04691 0.00002 0.00000 0.00003 0.00003 2.04694 R9 2.04799 -0.00001 0.00001 -0.00004 -0.00003 2.04796 R10 2.06629 -0.00001 0.00000 -0.00005 -0.00005 2.06624 R11 2.06767 -0.00001 -0.00002 -0.00003 -0.00005 2.06761 R12 2.06138 0.00000 -0.00000 0.00002 0.00002 2.06139 R13 2.06760 0.00000 0.00001 -0.00001 -0.00000 2.06760 R14 2.06143 -0.00001 0.00000 -0.00003 -0.00003 2.06141 R15 2.06610 0.00004 0.00002 0.00008 0.00010 2.06620 A1 2.11514 0.00003 0.00010 0.00015 0.00025 2.11539 A2 2.13201 -0.00002 -0.00009 -0.00005 -0.00014 2.13187 A3 2.03601 -0.00002 -0.00002 -0.00010 -0.00011 2.03590 A4 2.11848 0.00002 -0.00002 0.00022 0.00020 2.11868 A5 2.12049 0.00011 0.00016 0.00008 0.00023 2.12073 A6 2.04362 -0.00011 -0.00012 -0.00029 -0.00041 2.04321 A7 2.11906 -0.00009 -0.00016 -0.00008 -0.00024 2.11882 A8 2.04304 -0.00000 -0.00006 0.00002 -0.00004 2.04301 A9 2.12051 0.00012 0.00025 0.00004 0.00029 2.12079 A10 2.13212 -0.00004 -0.00010 -0.00016 -0.00026 2.13186 A11 2.11523 0.00003 0.00006 0.00013 0.00019 2.11542 A12 2.03581 0.00001 0.00004 0.00003 0.00007 2.03588 A13 1.94098 -0.00001 -0.00013 0.00005 -0.00008 1.94090 A14 1.93387 -0.00004 -0.00002 -0.00026 -0.00029 1.93359 A15 1.94241 -0.00001 -0.00007 0.00000 -0.00007 1.94233 A16 1.85923 0.00003 0.00017 0.00014 0.00031 1.85955 A17 1.88873 0.00001 0.00003 0.00004 0.00007 1.88880 A18 1.89584 0.00002 0.00004 0.00004 0.00008 1.89593 A19 1.93344 0.00000 0.00005 -0.00003 0.00001 1.93346 A20 1.94220 0.00001 0.00004 0.00009 0.00013 1.94232 A21 1.94102 -0.00001 -0.00009 -0.00007 -0.00017 1.94086 A22 1.89579 0.00000 -0.00005 0.00015 0.00009 1.89589 A23 1.85973 -0.00000 0.00003 -0.00010 -0.00008 1.85966 A24 1.88890 -0.00000 0.00003 -0.00003 0.00001 1.88891 D1 3.11493 0.00042 0.00034 0.00010 0.00043 3.11536 D2 0.01129 -0.00042 -0.00031 -0.00003 -0.00034 0.01095 D3 -0.01867 0.00042 0.00027 0.00024 0.00051 -0.01816 D4 -3.12231 -0.00042 -0.00038 0.00011 -0.00027 -3.12257 D5 -2.19911 -0.00224 0.00000 0.00000 -0.00000 -2.19911 D6 0.90659 -0.00144 0.00069 -0.00031 0.00037 0.90696 D7 0.90613 -0.00143 0.00063 0.00012 0.00075 0.90688 D8 -2.27135 -0.00063 0.00132 -0.00019 0.00113 -2.27023 D9 2.07364 0.00040 -0.00057 -0.00006 -0.00063 2.07301 D10 -2.14510 0.00041 -0.00045 -0.00002 -0.00048 -2.14558 D11 -0.03363 0.00040 -0.00047 -0.00015 -0.00062 -0.03425 D12 -1.03155 -0.00041 -0.00119 -0.00019 -0.00138 -1.03294 D13 1.03289 -0.00040 -0.00108 -0.00015 -0.00123 1.03166 D14 -3.13883 -0.00041 -0.00109 -0.00028 -0.00137 -3.14020 D15 -0.01873 0.00042 0.00029 0.00019 0.00048 -0.01825 D16 3.11514 0.00042 0.00032 -0.00005 0.00027 3.11540 D17 -3.12283 -0.00041 -0.00042 0.00051 0.00009 -3.12274 D18 0.01103 -0.00042 -0.00039 0.00027 -0.00012 0.01091 D19 1.03238 -0.00041 -0.00035 0.00038 0.00002 1.03240 D20 -3.13984 -0.00039 -0.00036 0.00060 0.00024 -3.13960 D21 -1.03244 -0.00039 -0.00036 0.00057 0.00022 -1.03223 D22 -2.14514 0.00039 0.00033 0.00006 0.00039 -2.14475 D23 -0.03417 0.00040 0.00032 0.00029 0.00060 -0.03357 D24 2.07323 0.00040 0.00032 0.00026 0.00058 2.07381 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002528 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-1.283247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955317 -1.149301 1.752367 2 6 0 -0.179052 -0.072307 1.622857 3 6 0 1.088725 0.072395 2.402575 4 6 0 1.323526 1.149347 3.153750 5 1 0 0.619904 1.970196 3.220280 6 1 0 2.232749 1.240101 3.736464 7 1 0 -1.885563 -1.240136 1.203859 8 1 0 -0.697253 -1.970012 2.410508 9 6 0 -0.564160 1.072676 0.720845 10 1 0 -0.682391 2.000192 1.287653 11 1 0 0.215541 1.259721 -0.023608 12 1 0 -1.501069 0.869124 0.200553 13 6 0 2.067298 -1.072776 2.339193 14 1 0 2.380345 -1.259191 1.307513 15 1 0 2.954106 -0.869667 2.941084 16 1 0 1.614400 -2.000362 2.699692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333896 0.000000 3 C 2.468485 1.495378 0.000000 4 C 3.527149 2.468564 1.333874 0.000000 5 H 3.790429 2.713284 2.118982 1.083192 0.000000 6 H 4.450803 3.465044 2.109879 1.083734 1.844114 7 H 1.083730 2.109874 3.464974 4.450838 4.544178 8 H 1.083196 2.119012 2.713154 3.790297 4.232715 9 C 2.480771 1.507621 2.561407 3.080303 2.907701 10 H 3.195271 2.158927 2.845400 2.868790 2.330648 11 H 3.213780 2.154263 2.838760 3.366811 3.345310 12 H 2.603846 2.158002 3.491520 4.096124 3.850927 13 C 3.080003 2.561281 1.507661 2.480833 3.482951 14 H 3.366989 2.838776 2.154197 3.213489 4.145694 15 H 4.095708 3.491444 2.158036 2.603927 3.686635 16 H 2.867956 2.844896 2.158920 3.195534 4.126181 6 7 8 9 10 6 H 0.000000 7 H 5.433798 0.000000 8 H 4.543995 1.844127 0.000000 9 C 4.116393 2.707122 3.482905 0.000000 10 H 3.882326 3.457510 4.125960 1.093405 0.000000 11 H 4.267043 3.488638 4.145997 1.094134 1.753278 12 H 5.155743 2.367158 3.686559 1.090841 1.769558 13 C 2.707239 4.116079 2.907380 3.761195 4.255545 14 H 3.488273 4.267210 3.345665 3.801565 4.472620 15 H 2.367300 5.155346 3.850284 4.591335 4.918743 16 H 3.458013 3.881391 2.329868 4.255058 4.824265 11 12 13 14 15 11 H 0.000000 12 H 1.774701 0.000000 13 C 3.801628 4.591078 0.000000 14 H 3.578153 4.562945 1.094126 0.000000 15 H 4.563270 5.512031 1.090850 1.774678 0.000000 16 H 4.472282 4.917905 1.093385 1.753330 1.769619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8212576 2.9752525 2.1940815 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6196258685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.46D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000270 -0.000026 0.000220 Rot= 1.000000 0.000009 -0.000024 0.000012 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) = -234.695383321 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336201 -0.001190364 -0.001958208 2 6 -0.001425309 0.002295842 0.001909973 3 6 -0.001040906 -0.002321183 0.002107216 4 6 0.001141879 0.001205634 -0.002070019 5 1 -0.000008932 -0.000000447 0.000000755 6 1 -0.000002696 -0.000001538 0.000000802 7 1 0.000000742 -0.000003731 -0.000000129 8 1 -0.000000830 -0.000001609 0.000000174 9 6 0.000001344 0.000023893 -0.000000492 10 1 0.000003567 -0.000002846 0.000003176 11 1 0.000001464 -0.000004718 0.000004188 12 1 0.000000963 -0.000002804 -0.000001836 13 6 -0.000001782 0.000020638 0.000005825 14 1 -0.000001530 -0.000005010 -0.000001461 15 1 -0.000003133 -0.000003044 0.000000581 16 1 -0.000001043 -0.000008714 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002321183 RMS 0.000865338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220968 RMS 0.000448535 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 40 out of 61 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= -1.43D-07 DEPred=-1.28D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.34D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00270 0.00286 0.01180 0.01905 0.02950 Eigenvalues --- 0.03020 0.03674 0.03709 0.05800 0.06297 Eigenvalues --- 0.06864 0.07145 0.11099 0.12651 0.13414 Eigenvalues --- 0.14377 0.14971 0.15059 0.15611 0.15993 Eigenvalues --- 0.16014 0.16400 0.19311 0.19945 0.23336 Eigenvalues --- 0.26550 0.31500 0.33252 0.33632 0.33921 Eigenvalues --- 0.34385 0.34497 0.34722 0.34830 0.34998 Eigenvalues --- 0.35540 0.35608 0.36824 0.38730 0.58396 Eigenvalues --- 0.589021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.18632174D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02828 -0.03328 0.00500 Iteration 1 RMS(Cart)= 0.00013480 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52070 -0.00000 0.00000 -0.00001 -0.00001 2.52069 R2 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R3 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 R4 2.82585 -0.00002 -0.00000 -0.00004 -0.00004 2.82582 R5 2.84899 0.00000 0.00000 0.00004 0.00004 2.84903 R6 2.52066 0.00001 0.00000 0.00002 0.00002 2.52068 R7 2.84907 -0.00001 -0.00000 -0.00004 -0.00004 2.84903 R8 2.04694 0.00001 0.00000 0.00001 0.00001 2.04695 R9 2.04796 -0.00000 -0.00000 -0.00001 -0.00001 2.04795 R10 2.06624 -0.00000 -0.00000 -0.00001 -0.00001 2.06622 R11 2.06761 -0.00000 -0.00000 -0.00001 -0.00001 2.06760 R12 2.06139 0.00000 0.00000 0.00000 0.00000 2.06140 R13 2.06760 0.00000 -0.00000 0.00001 0.00001 2.06760 R14 2.06141 -0.00000 -0.00000 -0.00001 -0.00001 2.06140 R15 2.06620 0.00001 0.00000 0.00003 0.00003 2.06623 A1 2.11539 0.00001 0.00000 0.00004 0.00004 2.11543 A2 2.13187 -0.00000 -0.00000 -0.00002 -0.00002 2.13185 A3 2.03590 -0.00000 -0.00000 -0.00002 -0.00003 2.03588 A4 2.11868 -0.00000 0.00001 0.00005 0.00006 2.11874 A5 2.12073 0.00006 -0.00000 0.00004 0.00004 2.12077 A6 2.04321 -0.00003 -0.00001 -0.00009 -0.00010 2.04311 A7 2.11882 -0.00004 0.00000 -0.00008 -0.00008 2.11875 A8 2.04301 0.00000 0.00000 0.00003 0.00004 2.04304 A9 2.12079 0.00006 -0.00000 0.00004 0.00004 2.12083 A10 2.13186 -0.00001 -0.00000 -0.00005 -0.00005 2.13181 A11 2.11542 0.00000 0.00000 0.00002 0.00002 2.11545 A12 2.03588 0.00000 0.00000 0.00003 0.00003 2.03591 A13 1.94090 -0.00000 0.00000 -0.00003 -0.00003 1.94087 A14 1.93359 -0.00001 -0.00001 -0.00006 -0.00007 1.93352 A15 1.94233 -0.00000 0.00000 -0.00001 -0.00001 1.94233 A16 1.85955 0.00000 0.00000 0.00004 0.00005 1.85959 A17 1.88880 0.00001 0.00000 0.00005 0.00005 1.88885 A18 1.89593 0.00000 0.00000 0.00001 0.00001 1.89594 A19 1.93346 0.00000 -0.00000 0.00004 0.00004 1.93349 A20 1.94232 0.00000 0.00000 0.00003 0.00003 1.94235 A21 1.94086 0.00000 -0.00000 -0.00001 -0.00001 1.94084 A22 1.89589 0.00000 0.00000 0.00002 0.00002 1.89591 A23 1.85966 -0.00001 -0.00000 -0.00006 -0.00006 1.85960 A24 1.88891 -0.00000 -0.00000 -0.00002 -0.00002 1.88889 D1 3.11536 0.00041 -0.00000 -0.00000 -0.00001 3.11535 D2 0.01095 -0.00041 0.00000 0.00004 0.00004 0.01099 D3 -0.01816 0.00041 0.00000 -0.00001 -0.00001 -0.01817 D4 -3.12257 -0.00041 0.00001 0.00003 0.00004 -3.12254 D5 -2.19911 -0.00222 -0.00000 0.00000 -0.00000 -2.19911 D6 0.90696 -0.00143 -0.00002 -0.00010 -0.00011 0.90685 D7 0.90688 -0.00143 -0.00001 -0.00004 -0.00005 0.90684 D8 -2.27023 -0.00063 -0.00003 -0.00013 -0.00016 -2.27038 D9 2.07301 0.00040 0.00001 -0.00007 -0.00007 2.07295 D10 -2.14558 0.00040 0.00001 -0.00008 -0.00007 -2.14565 D11 -0.03425 0.00039 0.00000 -0.00011 -0.00011 -0.03436 D12 -1.03294 -0.00039 0.00001 -0.00004 -0.00002 -1.03296 D13 1.03166 -0.00040 0.00001 -0.00004 -0.00003 1.03163 D14 -3.14020 -0.00040 0.00001 -0.00007 -0.00006 -3.14027 D15 -0.01825 0.00042 0.00000 0.00003 0.00003 -0.01822 D16 3.11540 0.00041 -0.00001 -0.00003 -0.00004 3.11536 D17 -3.12274 -0.00041 0.00002 0.00013 0.00015 -3.12259 D18 0.01091 -0.00041 0.00001 0.00006 0.00008 0.01099 D19 1.03240 -0.00040 0.00002 -0.00013 -0.00011 1.03229 D20 -3.13960 -0.00039 0.00002 -0.00006 -0.00004 -3.13964 D21 -1.03223 -0.00039 0.00002 -0.00007 -0.00005 -1.03228 D22 -2.14475 0.00039 -0.00000 -0.00022 -0.00023 -2.14498 D23 -0.03357 0.00040 0.00000 -0.00015 -0.00015 -0.03372 D24 2.07381 0.00040 0.00000 -0.00017 -0.00017 2.07364 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.503724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4954 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5076 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3339 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5077 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0837 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2027 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.1473 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.6485 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3915 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5088 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.0674 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3996 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.0557 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.5125 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.1465 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2048 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.6472 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.2051 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.7865 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.2874 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5441 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2202 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6285 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.7789 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.2869 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.203 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.6264 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5507 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.2266 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.4969 -DE/DX = 0.0004 ! ! D2 D(7,1,2,9) 0.6272 -DE/DX = -0.0004 ! ! D3 D(8,1,2,3) -1.0405 -DE/DX = 0.0004 ! ! D4 D(8,1,2,9) -178.9102 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) -125.9999 -DE/DX = -0.0022 ! ! D6 D(1,2,3,13) 51.9651 -DE/DX = -0.0014 ! ! D7 D(9,2,3,4) 51.9606 -DE/DX = -0.0014 ! ! D8 D(9,2,3,13) -130.0744 -DE/DX = -0.0006 ! ! D9 D(1,2,9,10) 118.775 -DE/DX = 0.0004 ! ! D10 D(1,2,9,11) -122.9326 -DE/DX = 0.0004 ! ! D11 D(1,2,9,12) -1.9624 -DE/DX = 0.0004 ! ! D12 D(3,2,9,10) -59.1829 -DE/DX = -0.0004 ! ! D13 D(3,2,9,11) 59.1095 -DE/DX = -0.0004 ! ! D14 D(3,2,9,12) -179.9204 -DE/DX = -0.0004 ! ! D15 D(2,3,4,5) -1.0456 -DE/DX = 0.0004 ! ! D16 D(2,3,4,6) 178.4994 -DE/DX = 0.0004 ! ! D17 D(13,3,4,5) -178.9198 -DE/DX = -0.0004 ! ! D18 D(13,3,4,6) 0.6252 -DE/DX = -0.0004 ! ! D19 D(2,3,13,14) 59.1522 -DE/DX = -0.0004 ! ! D20 D(2,3,13,15) -179.8859 -DE/DX = -0.0004 ! ! D21 D(2,3,13,16) -59.1422 -DE/DX = -0.0004 ! ! D22 D(4,3,13,14) -122.8852 -DE/DX = 0.0004 ! ! D23 D(4,3,13,15) -1.9233 -DE/DX = 0.0004 ! ! D24 D(4,3,13,16) 118.8204 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01879207 RMS(Int)= 0.01030982 Iteration 2 RMS(Cart)= 0.00032986 RMS(Int)= 0.01030913 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.01030913 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01030913 Iteration 1 RMS(Cart)= 0.01147177 RMS(Int)= 0.00629207 Iteration 2 RMS(Cart)= 0.00700211 RMS(Int)= 0.00699980 Iteration 3 RMS(Cart)= 0.00427203 RMS(Int)= 0.00799943 Iteration 4 RMS(Cart)= 0.00260564 RMS(Int)= 0.00875106 Iteration 5 RMS(Cart)= 0.00158896 RMS(Int)= 0.00924881 Iteration 6 RMS(Cart)= 0.00096887 RMS(Int)= 0.00956453 Iteration 7 RMS(Cart)= 0.00059072 RMS(Int)= 0.00976109 Iteration 8 RMS(Cart)= 0.00036015 RMS(Int)= 0.00988235 Iteration 9 RMS(Cart)= 0.00021957 RMS(Int)= 0.00995678 Iteration 10 RMS(Cart)= 0.00013386 RMS(Int)= 0.01000234 Iteration 11 RMS(Cart)= 0.00008161 RMS(Int)= 0.01003018 Iteration 12 RMS(Cart)= 0.00004975 RMS(Int)= 0.01004718 Iteration 13 RMS(Cart)= 0.00003033 RMS(Int)= 0.01005755 Iteration 14 RMS(Cart)= 0.00001849 RMS(Int)= 0.01006388 Iteration 15 RMS(Cart)= 0.00001127 RMS(Int)= 0.01006773 Iteration 16 RMS(Cart)= 0.00000687 RMS(Int)= 0.01007009 Iteration 17 RMS(Cart)= 0.00000419 RMS(Int)= 0.01007152 Iteration 18 RMS(Cart)= 0.00000255 RMS(Int)= 0.01007239 Iteration 19 RMS(Cart)= 0.00000156 RMS(Int)= 0.01007293 Iteration 20 RMS(Cart)= 0.00000095 RMS(Int)= 0.01007325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974858 -1.125971 1.784551 2 6 0 -0.171292 -0.075411 1.610830 3 6 0 1.095984 0.075439 2.390157 4 6 0 1.303546 1.126023 3.185611 5 1 0 0.584050 1.930590 3.277356 6 1 0 2.205378 1.210296 3.780666 7 1 0 -1.912800 -1.210228 1.248216 8 1 0 -0.732188 -1.930514 2.468106 9 6 0 -0.551055 1.057425 0.691326 10 1 0 -0.648026 1.997557 1.241189 11 1 0 0.221606 1.217975 -0.066579 12 1 0 -1.497610 0.857894 0.187149 13 6 0 2.087829 -1.057474 2.314178 14 1 0 2.416038 -1.217598 1.282751 15 1 0 2.964605 -0.858313 2.931896 16 1 0 1.640576 -1.997692 2.648183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334006 0.000000 3 C 2.469521 1.495358 0.000000 4 C 3.496508 2.469519 1.333999 0.000000 5 H 3.741820 2.715122 2.119146 1.083245 0.000000 6 H 4.422275 3.465514 2.110016 1.083741 1.844139 7 H 1.083739 2.110012 3.465509 4.422267 4.496266 8 H 1.083248 2.119182 2.715168 3.741850 4.158784 9 C 2.478299 1.507656 2.561848 3.108973 2.956084 10 H 3.187238 2.158959 2.838351 2.889460 2.380855 11 H 3.217498 2.154279 2.847012 3.428671 3.438181 12 H 2.600131 2.158019 3.491735 4.112073 3.877288 13 C 3.108898 2.561791 1.507654 2.478336 3.481032 14 H 3.429049 2.847192 2.154260 3.217308 4.152796 15 H 4.111861 3.491704 2.158035 2.600207 3.682983 16 H 2.888988 2.837980 2.158942 3.187477 4.116248 6 7 8 9 10 6 H 0.000000 7 H 5.406628 0.000000 8 H 4.496309 1.844122 0.000000 9 C 4.143105 2.703096 3.481025 0.000000 10 H 3.900082 3.448128 4.116084 1.093436 0.000000 11 H 4.328591 3.490064 4.152991 1.094167 1.753359 12 H 5.172008 2.361223 3.682914 1.090859 1.769640 13 C 2.703180 4.143023 2.956076 3.751021 4.239035 14 H 3.489789 4.328982 3.438698 3.785387 4.441558 15 H 2.361352 5.171817 3.876982 4.588036 4.905669 16 H 3.448580 3.899549 2.380535 4.238664 4.814493 11 12 13 14 15 11 H 0.000000 12 H 1.774751 0.000000 13 C 3.785295 4.587838 0.000000 14 H 3.545171 4.563403 1.094168 0.000000 15 H 4.563536 5.512745 1.090860 1.774736 0.000000 16 H 4.441162 4.905024 1.093437 1.753366 1.769669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8332851 2.9241461 2.2169223 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5048812110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.67D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001865 0.000067 -0.003065 Rot= 1.000000 -0.000007 -0.000002 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) = -234.694689520 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002356917 -0.001520874 -0.002071488 2 6 -0.004029863 0.004235551 0.003025067 3 6 -0.000875840 -0.004231179 0.004961065 4 6 0.000782456 0.001516220 -0.003039156 5 1 -0.000092759 0.000121171 -0.000161812 6 1 0.000082793 0.000021726 -0.000152182 7 1 0.000097518 -0.000023392 -0.000144066 8 1 0.000183894 -0.000123059 0.000007069 9 6 0.000836442 -0.000294355 -0.000943880 10 1 0.000206701 -0.000115109 0.000235349 11 1 -0.000029530 0.000219352 -0.000178325 12 1 0.000079044 -0.000036519 -0.000113730 13 6 0.000462885 0.000299281 -0.001169882 14 1 0.000172449 -0.000222132 -0.000054207 15 1 0.000066411 0.000035779 -0.000122363 16 1 -0.000299518 0.000117540 -0.000077459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961065 RMS 0.001546865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002954155 RMS 0.000711661 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00286 0.01177 0.01911 0.02950 Eigenvalues --- 0.03020 0.03674 0.03709 0.05800 0.06297 Eigenvalues --- 0.06864 0.07145 0.11099 0.12651 0.13413 Eigenvalues --- 0.14377 0.14968 0.15059 0.15612 0.15993 Eigenvalues --- 0.16014 0.16399 0.19300 0.19923 0.23311 Eigenvalues --- 0.26533 0.31500 0.33245 0.33626 0.33919 Eigenvalues --- 0.34385 0.34494 0.34718 0.34829 0.34991 Eigenvalues --- 0.35540 0.35608 0.36819 0.38691 0.58394 Eigenvalues --- 0.589001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.83526282D-04 EMin= 2.70025311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04122220 RMS(Int)= 0.00058877 Iteration 2 RMS(Cart)= 0.00091153 RMS(Int)= 0.00010144 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010144 Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00002718 RMS(Int)= 0.00002713 Iteration 3 RMS(Cart)= 0.00001663 RMS(Int)= 0.00003101 Iteration 4 RMS(Cart)= 0.00001017 RMS(Int)= 0.00003394 Iteration 5 RMS(Cart)= 0.00000622 RMS(Int)= 0.00003589 Iteration 6 RMS(Cart)= 0.00000381 RMS(Int)= 0.00003713 Iteration 7 RMS(Cart)= 0.00000233 RMS(Int)= 0.00003790 Iteration 8 RMS(Cart)= 0.00000143 RMS(Int)= 0.00003838 Iteration 9 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52091 -0.00056 0.00000 -0.00224 -0.00224 2.51867 R2 2.04797 -0.00001 0.00000 0.00018 0.00018 2.04815 R3 2.04704 0.00014 0.00000 0.00074 0.00074 2.04778 R4 2.82582 0.00011 0.00000 0.00321 0.00321 2.82903 R5 2.84906 0.00016 0.00000 -0.00059 -0.00059 2.84847 R6 2.52089 -0.00057 0.00000 -0.00196 -0.00196 2.51894 R7 2.84905 0.00016 0.00000 -0.00114 -0.00114 2.84792 R8 2.04704 0.00014 0.00000 0.00081 0.00081 2.04785 R9 2.04797 -0.00001 0.00000 0.00012 0.00012 2.04810 R10 2.06629 0.00000 0.00000 0.00000 0.00000 2.06630 R11 2.06768 0.00013 0.00000 0.00035 0.00035 2.06802 R12 2.06142 -0.00001 0.00000 0.00028 0.00028 2.06170 R13 2.06768 0.00014 0.00000 0.00051 0.00051 2.06819 R14 2.06143 -0.00001 0.00000 0.00008 0.00008 2.06150 R15 2.06630 -0.00000 0.00000 0.00048 0.00048 2.06678 A1 2.11544 -0.00001 0.00000 0.00177 0.00177 2.11721 A2 2.13192 -0.00010 0.00000 -0.00288 -0.00288 2.12904 A3 2.03580 0.00011 0.00000 0.00111 0.00111 2.03691 A4 2.12007 -0.00078 0.00000 -0.00184 -0.00213 2.11794 A5 2.11698 0.00140 0.00000 0.01033 0.01005 2.12703 A6 2.04376 -0.00052 0.00000 -0.00564 -0.00592 2.03783 A7 2.12008 -0.00080 0.00000 -0.00326 -0.00353 2.11654 A8 2.04369 -0.00051 0.00000 -0.00397 -0.00424 2.03944 A9 2.11704 0.00140 0.00000 0.01002 0.00975 2.12679 A10 2.13187 -0.00010 0.00000 -0.00325 -0.00325 2.12862 A11 2.11546 -0.00001 0.00000 0.00152 0.00152 2.11698 A12 2.03583 0.00012 0.00000 0.00172 0.00172 2.03755 A13 1.94087 -0.00052 0.00000 -0.00351 -0.00352 1.93735 A14 1.93353 0.00040 0.00000 -0.00088 -0.00088 1.93265 A15 1.94229 0.00008 0.00000 0.00214 0.00214 1.94443 A16 1.85959 -0.00003 0.00000 -0.00130 -0.00130 1.85829 A17 1.88887 0.00023 0.00000 0.00399 0.00399 1.89286 A18 1.89594 -0.00018 0.00000 -0.00043 -0.00043 1.89551 A19 1.93351 0.00041 0.00000 0.00054 0.00053 1.93404 A20 1.94232 0.00009 0.00000 0.00224 0.00224 1.94456 A21 1.94084 -0.00051 0.00000 -0.00333 -0.00333 1.93751 A22 1.89591 -0.00018 0.00000 -0.00002 -0.00002 1.89589 A23 1.85960 -0.00003 0.00000 -0.00235 -0.00235 1.85724 A24 1.88891 0.00023 0.00000 0.00283 0.00283 1.89174 D1 3.09583 0.00093 0.00000 0.02674 0.02686 3.12269 D2 0.03049 -0.00065 0.00000 -0.01861 -0.01873 0.01176 D3 -0.03770 0.00067 0.00000 0.02668 0.02680 -0.01090 D4 -3.10304 -0.00091 0.00000 -0.01867 -0.01879 -3.12183 D5 -2.09440 -0.00295 0.00000 0.00000 0.00001 -2.09439 D6 0.97402 -0.00136 0.00000 0.04330 0.04315 1.01717 D7 0.97401 -0.00136 0.00000 0.04420 0.04403 1.01804 D8 -2.24076 0.00024 0.00000 0.08750 0.08718 -2.15358 D9 2.05427 0.00078 0.00000 0.03612 0.03620 2.09046 D10 -2.16432 0.00067 0.00000 0.03169 0.03177 -2.13255 D11 -0.05304 0.00078 0.00000 0.03199 0.03207 -0.02097 D12 -1.01428 -0.00072 0.00000 -0.00745 -0.00753 -1.02180 D13 1.05032 -0.00082 0.00000 -0.01188 -0.01196 1.03836 D14 -3.12158 -0.00072 0.00000 -0.01158 -0.01166 -3.13324 D15 -0.03774 0.00067 0.00000 0.02737 0.02747 -0.01027 D16 3.09584 0.00093 0.00000 0.02605 0.02614 3.12198 D17 -3.10309 -0.00091 0.00000 -0.01713 -0.01723 -3.12032 D18 0.03049 -0.00065 0.00000 -0.01846 -0.01856 0.01193 D19 1.05098 -0.00083 0.00000 -0.01650 -0.01659 1.03439 D20 -3.12095 -0.00072 0.00000 -0.01464 -0.01473 -3.13569 D21 -1.01359 -0.00072 0.00000 -0.01178 -0.01188 -1.02547 D22 -2.16365 0.00067 0.00000 0.02613 0.02622 -2.13743 D23 -0.05240 0.00077 0.00000 0.02799 0.02809 -0.02431 D24 2.05496 0.00078 0.00000 0.03085 0.03094 2.08590 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.106019 0.001800 NO RMS Displacement 0.041380 0.001200 NO Predicted change in Energy=-1.462537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994421 -1.120165 1.810318 2 6 0 -0.189321 -0.072148 1.637438 3 6 0 1.080335 0.071662 2.417488 4 6 0 1.287977 1.120041 3.214093 5 1 0 0.555983 1.911682 3.322904 6 1 0 2.199347 1.215581 3.792807 7 1 0 -1.922019 -1.214957 1.257803 8 1 0 -0.761688 -1.913353 2.511004 9 6 0 -0.527784 1.042143 0.680422 10 1 0 -0.605267 1.998736 1.204381 11 1 0 0.260508 1.161873 -0.069154 12 1 0 -1.471167 0.852649 0.166210 13 6 0 2.088233 -1.041318 2.288556 14 1 0 2.399501 -1.165294 1.246663 15 1 0 2.973625 -0.849261 2.896222 16 1 0 1.657945 -1.997870 2.598432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332822 0.000000 3 C 2.468546 1.497059 0.000000 4 C 3.492627 2.467704 1.332964 0.000000 5 H 3.726092 2.707739 2.116694 1.083674 0.000000 6 H 4.425622 3.465486 2.110033 1.083805 1.845538 7 H 1.083834 2.110066 3.466178 4.425309 4.492327 8 H 1.083639 2.116780 2.709627 3.727860 4.126297 9 C 2.483947 1.507343 2.558375 3.118100 2.985526 10 H 3.200959 2.156179 2.833107 2.897485 2.417483 11 H 3.211690 2.153511 2.836206 3.440516 3.486485 12 H 2.611966 2.159373 3.491183 4.119947 3.898154 13 C 3.120527 2.559394 1.507052 2.483647 3.483945 14 H 3.440705 2.837194 2.154318 3.213879 4.144527 15 H 4.122859 3.491800 2.159127 2.611628 3.694570 16 H 2.902851 2.836249 2.156232 3.199576 4.125988 6 7 8 9 10 6 H 0.000000 7 H 5.414741 0.000000 8 H 4.494550 1.845166 0.000000 9 C 4.141771 2.715099 3.484351 0.000000 10 H 3.896042 3.473400 4.127489 1.093437 0.000000 11 H 4.321658 3.489062 4.142355 1.094350 1.752654 12 H 5.172679 2.381142 3.694886 1.091006 1.772314 13 C 2.714537 4.144240 2.988642 3.710856 4.203844 14 H 3.491629 4.321819 3.485866 3.709772 4.363656 15 H 2.380534 5.175469 3.902979 4.554893 4.876667 16 H 3.470723 3.902100 2.422687 4.206883 4.799830 11 12 13 14 15 11 H 0.000000 12 H 1.774743 0.000000 13 C 3.708561 4.556401 0.000000 14 H 3.423794 4.496837 1.094439 0.000000 15 H 4.494343 5.486861 1.090900 1.774976 0.000000 16 H 4.364954 4.881855 1.093693 1.752247 1.771721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7996933 2.9114708 2.2431206 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5405407682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.73D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.009175 0.000965 0.014696 Rot= 1.000000 -0.000106 0.000013 0.000073 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694845080 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001054160 -0.001301303 -0.001483706 2 6 -0.001238127 0.002411563 0.001588149 3 6 -0.000974390 -0.002212775 0.002042216 4 6 0.000826612 0.001133048 -0.001648388 5 1 0.000135437 -0.000000840 -0.000030664 6 1 0.000025296 0.000013853 0.000026679 7 1 -0.000026557 0.000042738 -0.000004251 8 1 0.000009036 0.000008767 -0.000077791 9 6 0.000168570 -0.000186794 -0.000133422 10 1 -0.000098430 0.000002043 0.000001678 11 1 -0.000008079 0.000058723 -0.000087650 12 1 0.000032011 0.000022342 0.000018652 13 6 -0.000012353 -0.000218138 -0.000270335 14 1 0.000061503 0.000067236 0.000014842 15 1 0.000036634 0.000044098 -0.000023391 16 1 0.000008679 0.000115438 0.000067381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411563 RMS 0.000788751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867905 RMS 0.000384555 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 41 out of 61 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=-1.46D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 9.6547D-01 4.5257D-01 Trust test= 1.06D+00 RLast= 1.51D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00286 0.01058 0.01906 0.02954 Eigenvalues --- 0.03019 0.03665 0.03698 0.05795 0.06335 Eigenvalues --- 0.06854 0.07169 0.11099 0.12647 0.13387 Eigenvalues --- 0.14395 0.14961 0.15094 0.15611 0.15992 Eigenvalues --- 0.16015 0.16403 0.19460 0.20020 0.23346 Eigenvalues --- 0.26586 0.31469 0.33247 0.33655 0.33921 Eigenvalues --- 0.34385 0.34498 0.34714 0.34833 0.34997 Eigenvalues --- 0.35542 0.35609 0.36828 0.38937 0.58400 Eigenvalues --- 0.590461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16366767D-06 EMin= 2.74859138D-03 Quartic linear search produced a step of 0.10589. Iteration 1 RMS(Cart)= 0.00592125 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000437 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51867 0.00015 -0.00024 0.00037 0.00013 2.51880 R2 2.04815 0.00002 0.00002 0.00008 0.00010 2.04825 R3 2.04778 -0.00005 0.00008 -0.00017 -0.00009 2.04769 R4 2.82903 0.00008 0.00034 -0.00015 0.00019 2.82922 R5 2.84847 0.00003 -0.00006 0.00009 0.00002 2.84849 R6 2.51894 0.00007 -0.00021 0.00011 -0.00010 2.51884 R7 2.84792 0.00007 -0.00012 0.00040 0.00028 2.84820 R8 2.04785 -0.00010 0.00009 -0.00025 -0.00016 2.04769 R9 2.04810 0.00004 0.00001 0.00013 0.00014 2.04824 R10 2.06630 0.00001 0.00000 0.00016 0.00016 2.06646 R11 2.06802 0.00006 0.00004 0.00003 0.00006 2.06809 R12 2.06170 -0.00004 0.00003 -0.00011 -0.00008 2.06162 R13 2.06819 -0.00000 0.00005 -0.00012 -0.00007 2.06812 R14 2.06150 0.00002 0.00001 0.00012 0.00013 2.06163 R15 2.06678 -0.00009 0.00005 -0.00026 -0.00021 2.06657 A1 2.11721 -0.00005 0.00019 -0.00039 -0.00020 2.11702 A2 2.12904 0.00003 -0.00031 0.00029 -0.00002 2.12902 A3 2.03691 0.00002 0.00012 0.00010 0.00021 2.03712 A4 2.11794 -0.00008 -0.00023 -0.00008 -0.00034 2.11760 A5 2.12703 -0.00004 0.00106 -0.00063 0.00040 2.12743 A6 2.03783 0.00014 -0.00063 0.00074 0.00008 2.03791 A7 2.11654 0.00019 -0.00037 0.00102 0.00061 2.11716 A8 2.03944 -0.00018 -0.00045 -0.00053 -0.00101 2.03843 A9 2.12679 0.00000 0.00103 -0.00046 0.00054 2.12733 A10 2.12862 0.00008 -0.00034 0.00062 0.00027 2.12889 A11 2.11698 -0.00002 0.00016 -0.00022 -0.00006 2.11692 A12 2.03755 -0.00005 0.00018 -0.00039 -0.00020 2.03735 A13 1.93735 0.00001 -0.00037 0.00031 -0.00006 1.93729 A14 1.93265 0.00014 -0.00009 0.00098 0.00088 1.93353 A15 1.94443 -0.00003 0.00023 -0.00053 -0.00030 1.94413 A16 1.85829 -0.00001 -0.00014 0.00042 0.00028 1.85856 A17 1.89286 -0.00005 0.00042 -0.00102 -0.00059 1.89227 A18 1.89551 -0.00005 -0.00005 -0.00017 -0.00021 1.89529 A19 1.93404 0.00001 0.00006 -0.00027 -0.00021 1.93383 A20 1.94456 -0.00004 0.00024 -0.00064 -0.00040 1.94416 A21 1.93751 -0.00006 -0.00035 0.00030 -0.00005 1.93746 A22 1.89589 -0.00004 -0.00000 -0.00050 -0.00051 1.89539 A23 1.85724 0.00010 -0.00025 0.00138 0.00113 1.85838 A24 1.89174 0.00003 0.00030 -0.00020 0.00010 1.89184 D1 3.12269 0.00036 0.00284 -0.00050 0.00235 3.12504 D2 0.01176 -0.00042 -0.00198 -0.00168 -0.00368 0.00808 D3 -0.01090 0.00034 0.00284 -0.00021 0.00264 -0.00825 D4 -3.12183 -0.00044 -0.00199 -0.00138 -0.00339 -3.12522 D5 -2.09439 -0.00187 0.00000 0.00000 -0.00000 -2.09439 D6 1.01717 -0.00113 0.00457 0.00135 0.00590 1.02307 D7 1.01804 -0.00113 0.00466 0.00109 0.00574 1.02378 D8 -2.15358 -0.00039 0.00923 0.00245 0.01164 -2.14194 D9 2.09046 0.00029 0.00383 -0.00696 -0.00312 2.08735 D10 -2.13255 0.00037 0.00336 -0.00562 -0.00225 -2.13480 D11 -0.02097 0.00038 0.00340 -0.00552 -0.00211 -0.02309 D12 -1.02180 -0.00045 -0.00080 -0.00807 -0.00888 -1.03068 D13 1.03836 -0.00037 -0.00127 -0.00673 -0.00800 1.03036 D14 -3.13324 -0.00036 -0.00123 -0.00663 -0.00787 -3.14112 D15 -0.01027 0.00032 0.00291 -0.00114 0.00178 -0.00849 D16 3.12198 0.00038 0.00277 -0.00016 0.00262 3.12460 D17 -3.12032 -0.00046 -0.00182 -0.00256 -0.00439 -3.12471 D18 0.01193 -0.00039 -0.00196 -0.00158 -0.00356 0.00838 D19 1.03439 -0.00034 -0.00176 -0.00431 -0.00608 1.02831 D20 -3.13569 -0.00040 -0.00156 -0.00557 -0.00714 3.14036 D21 -1.02547 -0.00043 -0.00126 -0.00605 -0.00732 -1.03279 D22 -2.13743 0.00041 0.00278 -0.00293 -0.00014 -2.13757 D23 -0.02431 0.00035 0.00297 -0.00418 -0.00120 -0.02551 D24 2.08590 0.00032 0.00328 -0.00467 -0.00138 2.08452 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.015676 0.001800 NO RMS Displacement 0.005917 0.001200 NO Predicted change in Energy=-3.611610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997161 -1.118943 1.813369 2 6 0 -0.191407 -0.071284 1.640832 3 6 0 1.078209 0.071204 2.421380 4 6 0 1.287175 1.118756 3.218638 5 1 0 0.555734 1.910522 3.329392 6 1 0 2.199793 1.213901 3.795589 7 1 0 -1.923687 -1.213975 1.258999 8 1 0 -0.766149 -1.911182 2.515626 9 6 0 -0.524925 1.039950 0.678519 10 1 0 -0.608082 1.997756 1.199563 11 1 0 0.267763 1.159444 -0.066494 12 1 0 -1.464632 0.847557 0.158771 13 6 0 2.087769 -1.039607 2.285210 14 1 0 2.393688 -1.160945 1.241461 15 1 0 2.976269 -0.845917 2.887927 16 1 0 1.661429 -1.997239 2.596806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332891 0.000000 3 C 2.468458 1.497158 0.000000 4 C 3.492888 2.468171 1.332911 0.000000 5 H 3.726589 2.708691 2.116732 1.083589 0.000000 6 H 4.426270 3.465907 2.110013 1.083880 1.845414 7 H 1.083886 2.110056 3.466150 4.426224 4.494056 8 H 1.083592 2.116794 2.709316 3.727049 4.124925 9 C 2.484292 1.507356 2.558530 3.121237 2.992131 10 H 3.200305 2.156214 2.836902 2.905392 2.428630 11 H 3.213248 2.154180 2.833833 3.439905 3.489854 12 H 2.612153 2.159137 3.491155 4.124169 3.906994 13 C 3.121814 2.558811 1.507201 2.484103 3.484352 14 H 3.438997 2.833650 2.154272 3.214131 4.143843 15 H 4.125210 3.491342 2.159029 2.611962 3.694839 16 H 2.907451 2.838343 2.156241 3.199401 4.126723 6 7 8 9 10 6 H 0.000000 7 H 5.415899 0.000000 8 H 4.494581 1.845292 0.000000 9 C 4.143727 2.715450 3.484584 0.000000 10 H 3.903580 3.471249 4.127566 1.093524 0.000000 11 H 4.318725 3.491777 4.143074 1.094384 1.752932 12 H 5.175776 2.381417 3.695034 1.090963 1.771971 13 C 2.715159 4.144309 2.992923 3.705696 4.203785 14 H 3.493001 4.317737 3.488685 3.698532 4.357725 15 H 2.381095 5.176721 3.908848 4.549322 4.876947 16 H 3.469631 3.905930 2.430459 4.205292 4.802390 11 12 13 14 15 11 H 0.000000 12 H 1.774601 0.000000 13 C 3.698481 4.550020 0.000000 14 H 3.408007 4.482513 1.094404 0.000000 15 H 4.481750 5.480670 1.090970 1.774681 0.000000 16 H 4.358913 4.879460 1.093581 1.752870 1.771750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7963874 2.9083703 2.2460369 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5284229565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.73D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001032 0.000348 0.001962 Rot= 1.000000 -0.000031 0.000009 0.000082 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) = -234.694849116 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983419 -0.001065985 -0.001479567 2 6 -0.001054899 0.002026045 0.001396363 3 6 -0.000852265 -0.001970256 0.001681400 4 6 0.000886596 0.001036584 -0.001561336 5 1 0.000026210 -0.000010281 0.000008138 6 1 0.000003162 0.000013554 -0.000006712 7 1 0.000006572 0.000006788 -0.000005126 8 1 -0.000005321 0.000015960 -0.000013883 9 6 0.000018524 -0.000059726 0.000017359 10 1 -0.000029781 0.000003824 -0.000011120 11 1 0.000003087 0.000003505 -0.000008705 12 1 -0.000012513 0.000009372 0.000001748 13 6 0.000016949 -0.000053716 -0.000035921 14 1 0.000005176 0.000017069 0.000009118 15 1 0.000005538 0.000007887 -0.000001291 16 1 -0.000000453 0.000019375 0.000009535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026045 RMS 0.000695318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736109 RMS 0.000351975 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 41 out of 61 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= -4.04D-06 DEPred=-3.61D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 9.6547D-01 7.6922D-02 Trust test= 1.12D+00 RLast= 2.56D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00285 0.01004 0.01905 0.02996 Eigenvalues --- 0.03020 0.03656 0.03687 0.05793 0.06267 Eigenvalues --- 0.06841 0.07161 0.11096 0.12648 0.13256 Eigenvalues --- 0.14462 0.14934 0.15016 0.15615 0.15982 Eigenvalues --- 0.16014 0.16402 0.19437 0.20054 0.23287 Eigenvalues --- 0.26188 0.31550 0.33220 0.33649 0.33921 Eigenvalues --- 0.34382 0.34498 0.34756 0.34833 0.35007 Eigenvalues --- 0.35543 0.35609 0.36788 0.38851 0.58401 Eigenvalues --- 0.588811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.93441945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15613 -0.15613 Iteration 1 RMS(Cart)= 0.00104802 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51880 0.00003 0.00002 0.00003 0.00005 2.51885 R2 2.04825 -0.00000 0.00002 -0.00002 -0.00001 2.04824 R3 2.04769 -0.00002 -0.00001 -0.00004 -0.00006 2.04764 R4 2.82922 0.00004 0.00003 0.00001 0.00003 2.82925 R5 2.84849 -0.00003 0.00000 -0.00011 -0.00011 2.84838 R6 2.51884 0.00003 -0.00002 0.00001 -0.00000 2.51883 R7 2.84820 0.00003 0.00004 0.00015 0.00019 2.84839 R8 2.04769 -0.00002 -0.00002 -0.00001 -0.00004 2.04765 R9 2.04824 0.00000 0.00002 -0.00002 0.00000 2.04824 R10 2.06646 0.00000 0.00003 0.00002 0.00004 2.06650 R11 2.06809 0.00001 0.00001 0.00000 0.00001 2.06810 R12 2.06162 0.00001 -0.00001 0.00004 0.00003 2.06165 R13 2.06812 -0.00001 -0.00001 -0.00003 -0.00004 2.06808 R14 2.06163 0.00001 0.00002 0.00000 0.00002 2.06166 R15 2.06657 -0.00001 -0.00003 -0.00003 -0.00006 2.06651 A1 2.11702 -0.00001 -0.00003 -0.00008 -0.00011 2.11690 A2 2.12902 0.00001 -0.00000 0.00005 0.00004 2.12906 A3 2.03712 0.00001 0.00003 0.00004 0.00007 2.03719 A4 2.11760 0.00001 -0.00005 0.00015 0.00010 2.11770 A5 2.12743 -0.00005 0.00006 -0.00032 -0.00025 2.12718 A6 2.03791 0.00005 0.00001 0.00016 0.00017 2.03808 A7 2.11716 0.00009 0.00010 0.00031 0.00041 2.11757 A8 2.03843 -0.00005 -0.00016 -0.00008 -0.00024 2.03819 A9 2.12733 -0.00003 0.00008 -0.00023 -0.00015 2.12719 A10 2.12889 0.00002 0.00004 0.00007 0.00011 2.12899 A11 2.11692 0.00000 -0.00001 0.00002 0.00001 2.11693 A12 2.03735 -0.00002 -0.00003 -0.00009 -0.00012 2.03723 A13 1.93729 0.00002 -0.00001 0.00013 0.00012 1.93741 A14 1.93353 0.00001 0.00014 0.00002 0.00016 1.93369 A15 1.94413 -0.00000 -0.00005 -0.00000 -0.00005 1.94408 A16 1.85856 -0.00000 0.00004 -0.00000 0.00004 1.85861 A17 1.89227 -0.00003 -0.00009 -0.00020 -0.00030 1.89197 A18 1.89529 -0.00000 -0.00003 0.00005 0.00002 1.89531 A19 1.93383 -0.00001 -0.00003 -0.00006 -0.00009 1.93374 A20 1.94416 -0.00001 -0.00006 -0.00005 -0.00012 1.94405 A21 1.93746 -0.00001 -0.00001 -0.00002 -0.00003 1.93743 A22 1.89539 -0.00000 -0.00008 0.00002 -0.00006 1.89533 A23 1.85838 0.00002 0.00018 0.00009 0.00027 1.85865 A24 1.89184 0.00001 0.00002 0.00002 0.00004 1.89188 D1 3.12504 0.00033 0.00037 0.00019 0.00056 3.12560 D2 0.00808 -0.00033 -0.00057 0.00043 -0.00014 0.00794 D3 -0.00825 0.00033 0.00041 0.00008 0.00049 -0.00776 D4 -3.12522 -0.00033 -0.00053 0.00032 -0.00020 -3.12542 D5 -2.09439 -0.00174 -0.00000 0.00000 -0.00000 -2.09439 D6 1.02307 -0.00111 0.00092 0.00018 0.00111 1.02418 D7 1.02378 -0.00111 0.00090 -0.00024 0.00066 1.02443 D8 -2.14194 -0.00048 0.00182 -0.00005 0.00176 -2.14018 D9 2.08735 0.00030 -0.00049 -0.00062 -0.00111 2.08624 D10 -2.13480 0.00031 -0.00035 -0.00053 -0.00088 -2.13568 D11 -0.02309 0.00032 -0.00033 -0.00045 -0.00078 -0.02387 D12 -1.03068 -0.00033 -0.00139 -0.00039 -0.00178 -1.03246 D13 1.03036 -0.00031 -0.00125 -0.00030 -0.00155 1.02881 D14 -3.14112 -0.00031 -0.00123 -0.00022 -0.00145 3.14062 D15 -0.00849 0.00033 0.00028 0.00040 0.00068 -0.00781 D16 3.12460 0.00034 0.00041 0.00043 0.00084 3.12544 D17 -3.12471 -0.00033 -0.00069 0.00020 -0.00049 -3.12520 D18 0.00838 -0.00032 -0.00056 0.00023 -0.00032 0.00805 D19 1.02831 -0.00031 -0.00095 0.00042 -0.00053 1.02777 D20 3.14036 -0.00032 -0.00112 0.00037 -0.00075 3.13961 D21 -1.03279 -0.00032 -0.00114 0.00034 -0.00080 -1.03359 D22 -2.13757 0.00033 -0.00002 0.00061 0.00059 -2.13698 D23 -0.02551 0.00031 -0.00019 0.00056 0.00037 -0.02514 D24 2.08452 0.00031 -0.00022 0.00054 0.00032 2.08484 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002643 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-1.496761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997719 -1.118661 1.813775 2 6 0 -0.191674 -0.071178 1.641343 3 6 0 1.077866 0.071181 2.422072 4 6 0 1.287376 1.118576 3.219392 5 1 0 0.556140 1.910412 3.330790 6 1 0 2.200403 1.213640 3.795712 7 1 0 -1.923884 -1.213651 1.258800 8 1 0 -0.767298 -1.910697 2.516407 9 6 0 -0.524632 1.039430 0.678205 10 1 0 -0.609287 1.997433 1.198693 11 1 0 0.268845 1.159239 -0.065928 12 1 0 -1.463628 0.846262 0.157433 13 6 0 2.087740 -1.039343 2.284771 14 1 0 2.393139 -1.159909 1.240804 15 1 0 2.976518 -0.845543 2.887065 16 1 0 1.661883 -1.997190 2.596254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332916 0.000000 3 C 2.468564 1.497176 0.000000 4 C 3.493229 2.468469 1.332910 0.000000 5 H 3.727077 2.709273 2.116775 1.083569 0.000000 6 H 4.426702 3.466135 2.110021 1.083882 1.845330 7 H 1.083882 2.110009 3.466194 4.426668 4.494823 8 H 1.083562 2.116816 2.709496 3.727246 4.124995 9 C 2.484087 1.507297 2.558628 3.122061 2.993808 10 H 3.199883 2.156268 2.837885 2.907395 2.431385 11 H 3.213456 2.154246 2.833466 3.439824 3.490630 12 H 2.611793 2.159063 3.491209 4.125260 3.909230 13 C 3.122209 2.558725 1.507303 2.484092 3.484396 14 H 3.439174 2.833200 2.154279 3.213878 4.143607 15 H 4.125665 3.491261 2.159046 2.611781 3.694646 16 H 2.908191 2.838495 2.156287 3.199461 4.126932 6 7 8 9 10 6 H 0.000000 7 H 5.416401 0.000000 8 H 4.495036 1.845302 0.000000 9 C 4.144275 2.715027 3.484412 0.000000 10 H 3.905534 3.470280 4.127326 1.093547 0.000000 11 H 4.318118 3.491930 4.143254 1.094392 1.752984 12 H 5.176598 2.380775 3.694653 1.090977 1.771811 13 C 2.715064 4.144409 2.994020 3.704975 4.204228 14 H 3.492626 4.317395 3.489872 3.696890 4.357195 15 H 2.380804 5.176938 3.909999 4.548652 4.877613 16 H 3.469601 3.906462 2.432032 4.204857 4.802958 11 12 13 14 15 11 H 0.000000 12 H 1.774629 0.000000 13 C 3.697016 4.548988 0.000000 14 H 3.405675 4.480298 1.094381 0.000000 15 H 4.480046 5.479781 1.090983 1.774636 0.000000 16 H 4.357846 4.878719 1.093548 1.753003 1.771758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7963880 2.9074869 2.2462824 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5232282637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.74D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000182 -0.000015 0.000339 Rot= 1.000000 0.000005 -0.000005 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) = -234.694849279 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005335 -0.001029319 -0.001473314 2 6 -0.001073374 0.001965011 0.001410459 3 6 -0.000784268 -0.001966291 0.001621933 4 6 0.000859984 0.001027803 -0.001560811 5 1 0.000002878 -0.000003684 0.000001215 6 1 0.000000609 0.000001019 -0.000002965 7 1 0.000001550 0.000000283 0.000000048 8 1 -0.000000564 0.000001624 0.000002193 9 6 -0.000000811 0.000002440 0.000004012 10 1 -0.000003957 -0.000000909 -0.000001681 11 1 -0.000000539 -0.000000362 -0.000000268 12 1 -0.000002163 -0.000000023 -0.000000355 13 6 -0.000001118 0.000006021 0.000003344 14 1 0.000000084 -0.000001330 -0.000001019 15 1 0.000000280 0.000000403 -0.000001874 16 1 -0.000003928 -0.000002685 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966291 RMS 0.000685990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719169 RMS 0.000347727 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 41 out of 61 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= -1.63D-07 DEPred=-1.50D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.46D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00263 0.00285 0.01036 0.01899 0.03009 Eigenvalues --- 0.03037 0.03653 0.03676 0.05796 0.06287 Eigenvalues --- 0.06831 0.07191 0.11103 0.12650 0.13107 Eigenvalues --- 0.14382 0.14864 0.14988 0.15592 0.15967 Eigenvalues --- 0.16015 0.16361 0.18599 0.20015 0.23139 Eigenvalues --- 0.25421 0.31515 0.33112 0.33541 0.33921 Eigenvalues --- 0.34386 0.34535 0.34741 0.34835 0.35008 Eigenvalues --- 0.35542 0.35609 0.36574 0.38298 0.58262 Eigenvalues --- 0.586521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37310735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14247 -0.14948 0.00701 Iteration 1 RMS(Cart)= 0.00017210 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51885 0.00001 0.00001 0.00001 0.00002 2.51886 R2 2.04824 -0.00000 -0.00000 -0.00000 -0.00001 2.04823 R3 2.04764 0.00000 -0.00001 0.00001 -0.00000 2.04763 R4 2.82925 0.00000 0.00000 -0.00001 -0.00000 2.82925 R5 2.84838 0.00000 -0.00002 0.00002 0.00001 2.84838 R6 2.51883 0.00001 0.00000 0.00000 0.00000 2.51884 R7 2.84839 -0.00001 0.00003 -0.00001 0.00001 2.84840 R8 2.04765 -0.00000 -0.00000 -0.00000 -0.00001 2.04764 R9 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R10 2.06650 -0.00000 0.00000 -0.00000 0.00000 2.06650 R11 2.06810 -0.00000 0.00000 -0.00000 -0.00000 2.06810 R12 2.06165 0.00000 0.00000 0.00000 0.00001 2.06165 R13 2.06808 0.00000 -0.00001 0.00000 -0.00000 2.06808 R14 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R15 2.06651 0.00000 -0.00001 0.00001 0.00001 2.06651 A1 2.11690 0.00000 -0.00001 0.00001 -0.00001 2.11689 A2 2.12906 -0.00000 0.00001 -0.00001 -0.00000 2.12906 A3 2.03719 0.00000 0.00001 0.00000 0.00001 2.03720 A4 2.11770 -0.00001 0.00002 0.00001 0.00003 2.11773 A5 2.12718 0.00001 -0.00004 -0.00003 -0.00006 2.12711 A6 2.03808 0.00001 0.00002 0.00001 0.00003 2.03811 A7 2.11757 0.00002 0.00005 0.00006 0.00011 2.11768 A8 2.03819 -0.00002 -0.00003 -0.00004 -0.00007 2.03812 A9 2.12719 0.00002 -0.00002 -0.00002 -0.00004 2.12714 A10 2.12899 0.00000 0.00001 0.00000 0.00001 2.12901 A11 2.11693 -0.00000 0.00000 -0.00001 -0.00001 2.11692 A12 2.03723 -0.00000 -0.00002 0.00001 -0.00000 2.03723 A13 1.93741 0.00000 0.00002 -0.00001 0.00001 1.93742 A14 1.93369 0.00000 0.00002 0.00002 0.00003 1.93373 A15 1.94408 -0.00000 -0.00000 -0.00002 -0.00002 1.94406 A16 1.85861 0.00000 0.00000 0.00001 0.00002 1.85862 A17 1.89197 -0.00000 -0.00004 0.00000 -0.00004 1.89193 A18 1.89531 0.00000 0.00000 -0.00001 -0.00000 1.89531 A19 1.93374 0.00000 -0.00001 0.00002 0.00001 1.93375 A20 1.94405 0.00000 -0.00001 0.00002 0.00001 1.94405 A21 1.93743 -0.00000 -0.00000 -0.00003 -0.00003 1.93740 A22 1.89533 -0.00000 -0.00000 0.00000 -0.00000 1.89533 A23 1.85865 -0.00000 0.00003 -0.00003 0.00000 1.85865 A24 1.89188 0.00000 0.00000 0.00002 0.00002 1.89190 D1 3.12560 0.00032 0.00006 -0.00008 -0.00002 3.12558 D2 0.00794 -0.00032 0.00001 0.00009 0.00010 0.00804 D3 -0.00776 0.00032 0.00005 -0.00004 0.00001 -0.00775 D4 -3.12542 -0.00032 -0.00001 0.00013 0.00012 -3.12529 D5 -2.09439 -0.00172 -0.00000 0.00000 -0.00000 -2.09440 D6 1.02418 -0.00111 0.00012 -0.00011 0.00000 1.02418 D7 1.02443 -0.00111 0.00005 -0.00016 -0.00011 1.02432 D8 -2.14018 -0.00050 0.00017 -0.00028 -0.00011 -2.14029 D9 2.08624 0.00030 -0.00014 -0.00025 -0.00038 2.08585 D10 -2.13568 0.00031 -0.00011 -0.00023 -0.00033 -2.13601 D11 -0.02387 0.00031 -0.00010 -0.00023 -0.00033 -0.02420 D12 -1.03246 -0.00031 -0.00019 -0.00008 -0.00028 -1.03273 D13 1.02881 -0.00031 -0.00016 -0.00006 -0.00023 1.02859 D14 3.14062 -0.00031 -0.00015 -0.00007 -0.00022 3.14040 D15 -0.00781 0.00032 0.00008 -0.00005 0.00004 -0.00778 D16 3.12544 0.00032 0.00010 -0.00001 0.00009 3.12553 D17 -3.12520 -0.00032 -0.00004 0.00007 0.00003 -3.12517 D18 0.00805 -0.00032 -0.00002 0.00011 0.00009 0.00814 D19 1.02777 -0.00031 -0.00003 -0.00010 -0.00013 1.02764 D20 3.13961 -0.00031 -0.00006 -0.00007 -0.00013 3.13948 D21 -1.03359 -0.00031 -0.00006 -0.00005 -0.00012 -1.03371 D22 -2.13698 0.00031 0.00008 -0.00021 -0.00012 -2.13710 D23 -0.02514 0.00031 0.00006 -0.00018 -0.00012 -0.02526 D24 2.08484 0.00031 0.00006 -0.00017 -0.00011 2.08473 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.026642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3329 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4972 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5073 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0839 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,12) 1.091 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,15) 1.091 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2895 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9864 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.7225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3351 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.7732 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3277 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.7799 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.8788 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9824 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2912 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.7248 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.0057 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.7923 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.3878 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4903 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.402 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5933 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.7953 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.3857 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.0068 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5943 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.4926 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3967 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.0837 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 0.4551 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -0.4447 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) -179.0733 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) -119.9999 -DE/DX = -0.0017 ! ! D6 D(1,2,3,13) 58.6811 -DE/DX = -0.0011 ! ! D7 D(9,2,3,4) 58.6957 -DE/DX = -0.0011 ! ! D8 D(9,2,3,13) -122.6233 -DE/DX = -0.0005 ! ! D9 D(1,2,9,10) 119.5327 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -122.3653 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) -1.3679 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -59.1553 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 58.9467 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) 179.9441 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -0.4476 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 179.0748 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) -179.0609 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 0.4614 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 58.887 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) 179.8864 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -59.2204 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -122.4397 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) -1.4404 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 119.4528 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878731 RMS(Int)= 0.01032011 Iteration 2 RMS(Cart)= 0.00033047 RMS(Int)= 0.01031942 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.01031942 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01031942 Iteration 1 RMS(Cart)= 0.01149136 RMS(Int)= 0.00631150 Iteration 2 RMS(Cart)= 0.00702839 RMS(Int)= 0.00702074 Iteration 3 RMS(Cart)= 0.00429728 RMS(Int)= 0.00802492 Iteration 4 RMS(Cart)= 0.00262684 RMS(Int)= 0.00878193 Iteration 5 RMS(Cart)= 0.00160550 RMS(Int)= 0.00928449 Iteration 6 RMS(Cart)= 0.00098117 RMS(Int)= 0.00960402 Iteration 7 RMS(Cart)= 0.00059960 RMS(Int)= 0.00980344 Iteration 8 RMS(Cart)= 0.00036640 RMS(Int)= 0.00992675 Iteration 9 RMS(Cart)= 0.00022389 RMS(Int)= 0.01000262 Iteration 10 RMS(Cart)= 0.00013681 RMS(Int)= 0.01004917 Iteration 11 RMS(Cart)= 0.00008360 RMS(Int)= 0.01007768 Iteration 12 RMS(Cart)= 0.00005108 RMS(Int)= 0.01009513 Iteration 13 RMS(Cart)= 0.00003121 RMS(Int)= 0.01010581 Iteration 14 RMS(Cart)= 0.00001907 RMS(Int)= 0.01011233 Iteration 15 RMS(Cart)= 0.00001165 RMS(Int)= 0.01011632 Iteration 16 RMS(Cart)= 0.00000712 RMS(Int)= 0.01011876 Iteration 17 RMS(Cart)= 0.00000435 RMS(Int)= 0.01012024 Iteration 18 RMS(Cart)= 0.00000266 RMS(Int)= 0.01012116 Iteration 19 RMS(Cart)= 0.00000162 RMS(Int)= 0.01012171 Iteration 20 RMS(Cart)= 0.00000099 RMS(Int)= 0.01012205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016427 -1.093266 1.845358 2 6 0 -0.184163 -0.074513 1.629785 3 6 0 1.084785 0.074546 2.410227 4 6 0 1.267690 1.093185 3.250392 5 1 0 0.521021 1.866720 3.385834 6 1 0 2.173540 1.181802 3.838950 7 1 0 -1.950294 -1.181849 1.302347 8 1 0 -0.800486 -1.866935 2.572693 9 6 0 -0.511983 1.022414 0.649333 10 1 0 -0.575483 1.991496 1.152101 11 1 0 0.273916 1.115517 -0.106622 12 1 0 -1.460268 0.833876 0.143883 13 6 0 2.107743 -1.022339 2.260467 14 1 0 2.427200 -1.116040 1.217912 15 1 0 2.986999 -0.833318 2.878085 16 1 0 1.687997 -1.991297 2.544843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333039 0.000000 3 C 2.469403 1.497176 0.000000 4 C 3.460040 2.469364 1.333026 0.000000 5 H 3.674007 2.710973 2.116962 1.083612 0.000000 6 H 4.396160 3.466626 2.110131 1.083890 1.845331 7 H 1.083889 2.110125 3.466645 4.396143 4.443207 8 H 1.083610 2.117004 2.711086 3.674090 4.043236 9 C 2.482145 1.507316 2.559076 3.152420 3.044402 10 H 3.192302 2.156317 2.830913 2.933782 2.491476 11 H 3.217753 2.154326 2.841771 3.501090 3.580868 12 H 2.608810 2.159055 3.491445 4.142390 3.937324 13 C 3.152424 2.559094 1.507324 2.482153 3.482929 14 H 3.500396 2.841414 2.154341 3.218092 4.150935 15 H 4.142645 3.491462 2.159056 2.608841 3.691756 16 H 2.934219 2.831320 2.156314 3.191941 4.117450 6 7 8 9 10 6 H 0.000000 7 H 5.387690 0.000000 8 H 4.443313 1.845313 0.000000 9 C 4.172660 2.711815 3.482942 0.000000 10 H 3.928345 3.461618 4.117790 1.093584 0.000000 11 H 4.379556 3.494309 4.150674 1.094429 1.753055 12 H 5.194144 2.375987 3.691722 1.090995 1.771844 13 C 2.711858 4.172661 3.044441 3.693201 4.184659 14 H 3.494891 4.378803 3.580116 3.679004 4.321715 15 H 2.376065 5.194351 3.937850 4.544662 4.863113 16 H 3.461072 3.928887 2.491744 4.185131 4.788080 11 12 13 14 15 11 H 0.000000 12 H 1.774674 0.000000 13 C 3.679193 4.544905 0.000000 14 H 3.372072 4.479745 1.094419 0.000000 15 H 4.479649 5.480290 1.090996 1.774677 0.000000 16 H 4.322289 4.863926 1.093589 1.753066 1.771827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8066800 2.8556349 2.2723813 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4142692737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.93D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001790 0.000063 -0.002876 Rot= 1.000000 -0.000005 0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694297699 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001917818 -0.001309426 -0.001565704 2 6 -0.003461875 0.004164424 0.002593040 3 6 -0.000754260 -0.004170912 0.004266761 4 6 0.000534152 0.001314727 -0.002419348 5 1 -0.000058902 0.000087095 -0.000149884 6 1 0.000108814 0.000038820 -0.000166950 7 1 0.000098034 -0.000039471 -0.000171124 8 1 0.000162515 -0.000083522 -0.000013920 9 6 0.000788087 -0.000433229 -0.000953737 10 1 0.000144972 -0.000134296 0.000237444 11 1 -0.000032317 0.000207422 -0.000198519 12 1 0.000084701 -0.000051134 -0.000112446 13 6 0.000491425 0.000439849 -0.001131918 14 1 0.000190533 -0.000211014 -0.000063082 15 1 0.000063813 0.000049768 -0.000127403 16 1 -0.000277507 0.000130900 -0.000023211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266761 RMS 0.001383832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379195 RMS 0.000595911 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00285 0.01034 0.01903 0.03009 Eigenvalues --- 0.03037 0.03653 0.03676 0.05796 0.06287 Eigenvalues --- 0.06831 0.07191 0.11102 0.12650 0.13108 Eigenvalues --- 0.14381 0.14864 0.14984 0.15592 0.15967 Eigenvalues --- 0.16015 0.16359 0.18583 0.19996 0.23128 Eigenvalues --- 0.25406 0.31515 0.33104 0.33538 0.33919 Eigenvalues --- 0.34386 0.34533 0.34737 0.34835 0.35001 Eigenvalues --- 0.35542 0.35609 0.36569 0.38267 0.58262 Eigenvalues --- 0.586491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.10246692D-04 EMin= 2.62701044D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04501490 RMS(Int)= 0.00066847 Iteration 2 RMS(Cart)= 0.00102384 RMS(Int)= 0.00011728 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011728 Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00002101 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00002338 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00002672 Iteration 4 RMS(Cart)= 0.00000879 RMS(Int)= 0.00002926 Iteration 5 RMS(Cart)= 0.00000539 RMS(Int)= 0.00003094 Iteration 6 RMS(Cart)= 0.00000330 RMS(Int)= 0.00003201 Iteration 7 RMS(Cart)= 0.00000202 RMS(Int)= 0.00003269 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00003310 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51908 -0.00055 0.00000 -0.00176 -0.00176 2.51731 R2 2.04825 0.00000 0.00000 0.00017 0.00017 2.04843 R3 2.04773 0.00008 0.00000 0.00053 0.00053 2.04826 R4 2.82925 0.00012 0.00000 0.00279 0.00279 2.83205 R5 2.84841 0.00015 0.00000 -0.00046 -0.00046 2.84795 R6 2.51905 -0.00054 0.00000 -0.00193 -0.00193 2.51712 R7 2.84843 0.00015 0.00000 -0.00039 -0.00039 2.84804 R8 2.04773 0.00008 0.00000 0.00045 0.00045 2.04818 R9 2.04826 0.00000 0.00000 0.00018 0.00018 2.04843 R10 2.06657 -0.00002 0.00000 0.00020 0.00020 2.06678 R11 2.06817 0.00013 0.00000 0.00029 0.00029 2.06846 R12 2.06168 -0.00001 0.00000 0.00032 0.00032 2.06200 R13 2.06815 0.00013 0.00000 0.00035 0.00035 2.06850 R14 2.06168 -0.00001 0.00000 0.00012 0.00012 2.06180 R15 2.06658 -0.00002 0.00000 0.00042 0.00042 2.06700 A1 2.11690 -0.00003 0.00000 0.00132 0.00132 2.11822 A2 2.12913 -0.00008 0.00000 -0.00291 -0.00291 2.12621 A3 2.03713 0.00012 0.00000 0.00160 0.00160 2.03872 A4 2.11876 -0.00067 0.00000 -0.00133 -0.00167 2.11709 A5 2.12418 0.00106 0.00000 0.00797 0.00764 2.13181 A6 2.03863 -0.00032 0.00000 -0.00409 -0.00442 2.03421 A7 2.11872 -0.00066 0.00000 -0.00012 -0.00048 2.11824 A8 2.03864 -0.00033 0.00000 -0.00546 -0.00582 2.03282 A9 2.12419 0.00106 0.00000 0.00823 0.00787 2.13207 A10 2.12907 -0.00008 0.00000 -0.00271 -0.00271 2.12636 A11 2.11693 -0.00003 0.00000 0.00124 0.00124 2.11817 A12 2.03716 0.00012 0.00000 0.00148 0.00148 2.03863 A13 1.93742 -0.00050 0.00000 -0.00342 -0.00342 1.93400 A14 1.93374 0.00042 0.00000 0.00094 0.00094 1.93468 A15 1.94403 0.00006 0.00000 0.00119 0.00119 1.94522 A16 1.85862 -0.00001 0.00000 -0.00050 -0.00050 1.85813 A17 1.89195 0.00022 0.00000 0.00234 0.00234 1.89430 A18 1.89531 -0.00019 0.00000 -0.00055 -0.00055 1.89476 A19 1.93376 0.00042 0.00000 0.00087 0.00087 1.93463 A20 1.94402 0.00007 0.00000 0.00164 0.00164 1.94567 A21 1.93740 -0.00050 0.00000 -0.00413 -0.00413 1.93328 A22 1.89533 -0.00019 0.00000 -0.00048 -0.00048 1.89485 A23 1.85865 -0.00002 0.00000 -0.00101 -0.00101 1.85764 A24 1.89192 0.00021 0.00000 0.00309 0.00309 1.89501 D1 3.10602 0.00087 0.00000 0.03057 0.03067 3.13669 D2 0.02759 -0.00054 0.00000 -0.01884 -0.01894 0.00864 D3 -0.02732 0.00059 0.00000 0.03034 0.03044 0.00313 D4 -3.10575 -0.00082 0.00000 -0.01907 -0.01917 -3.12492 D5 -1.98968 -0.00238 0.00000 0.00000 0.00001 -1.98967 D6 1.09157 -0.00099 0.00000 0.04934 0.04920 1.14077 D7 1.09171 -0.00099 0.00000 0.04751 0.04738 1.13910 D8 -2.11022 0.00040 0.00000 0.09686 0.09658 -2.01364 D9 2.06716 0.00065 0.00000 0.02096 0.02102 2.08818 D10 -2.15470 0.00059 0.00000 0.01876 0.01883 -2.13587 D11 -0.04290 0.00068 0.00000 0.01951 0.01958 -0.02332 D12 -1.01403 -0.00067 0.00000 -0.02637 -0.02644 -1.04047 D13 1.04729 -0.00074 0.00000 -0.02857 -0.02863 1.01866 D14 -3.12409 -0.00065 0.00000 -0.02781 -0.02788 3.13122 D15 -0.02734 0.00059 0.00000 0.03100 0.03112 0.00378 D16 3.10597 0.00087 0.00000 0.03179 0.03191 3.13788 D17 -3.10562 -0.00082 0.00000 -0.02028 -0.02040 -3.12602 D18 0.02768 -0.00054 0.00000 -0.01949 -0.01962 0.00807 D19 1.04635 -0.00074 0.00000 -0.02837 -0.02842 1.01793 D20 -3.12501 -0.00065 0.00000 -0.02726 -0.02731 3.13087 D21 -1.01501 -0.00067 0.00000 -0.02504 -0.02509 -1.04011 D22 -2.15579 0.00059 0.00000 0.02083 0.02088 -2.13491 D23 -0.04396 0.00068 0.00000 0.02193 0.02199 -0.02197 D24 2.06604 0.00066 0.00000 0.02416 0.02421 2.09025 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.101472 0.001800 NO RMS Displacement 0.045152 0.001200 NO Predicted change in Energy=-1.600121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039252 -1.083953 1.871284 2 6 0 -0.202711 -0.069441 1.658046 3 6 0 1.067815 0.069721 2.440582 4 6 0 1.255490 1.084054 3.283280 5 1 0 0.499464 1.844801 3.439530 6 1 0 2.173125 1.182784 3.851805 7 1 0 -1.960680 -1.183172 1.309019 8 1 0 -0.837442 -1.844035 2.617186 9 6 0 -0.486300 1.002776 0.637659 10 1 0 -0.546192 1.985775 1.113356 11 1 0 0.321319 1.063193 -0.098689 12 1 0 -1.423222 0.814653 0.110948 13 6 0 2.105966 -1.002797 2.232379 14 1 0 2.398694 -1.062389 1.179327 15 1 0 2.998772 -0.816201 2.831118 16 1 0 1.706939 -1.985770 2.498759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332106 0.000000 3 C 2.468764 1.498655 0.000000 4 C 3.458298 2.469471 1.332003 0.000000 5 H 3.661235 2.707592 2.114670 1.083848 0.000000 6 H 4.402263 3.467743 2.110016 1.083984 1.846450 7 H 1.083982 2.110135 3.467269 4.402473 4.445223 8 H 1.083891 2.114714 2.706225 3.660294 4.008875 9 C 2.486368 1.507071 2.556638 3.168556 3.087267 10 H 3.200125 2.153737 2.835104 2.961035 2.554282 11 H 3.215927 2.154899 2.827038 3.508679 3.627898 12 H 2.617427 2.159811 3.491044 4.160741 3.979621 13 C 3.166918 2.555582 1.507116 2.486492 3.485236 14 H 3.506956 2.825319 2.154919 3.215703 4.143350 15 H 4.159160 3.490451 2.160086 2.618100 3.701032 16 H 2.957797 2.832998 2.153348 3.200484 4.125085 6 7 8 9 10 6 H 0.000000 7 H 5.399245 0.000000 8 H 4.444033 1.846538 0.000000 9 C 4.175605 2.720825 3.485134 0.000000 10 H 3.941901 3.475815 4.124776 1.093692 0.000000 11 H 4.364618 3.497901 4.143752 1.094581 1.752937 12 H 5.202234 2.390720 3.700404 1.091163 1.773564 13 C 2.720994 4.174055 3.085354 3.644901 4.149424 14 H 3.497688 4.362975 3.626429 3.589081 4.238869 15 H 2.391534 5.200732 3.977279 4.501741 4.834103 16 H 3.476751 3.938410 2.551076 4.147940 4.771700 11 12 13 14 15 11 H 0.000000 12 H 1.774582 0.000000 13 C 3.589869 4.500973 0.000000 14 H 3.235260 4.389961 1.094605 0.000000 15 H 4.391429 5.441787 1.091059 1.774576 0.000000 16 H 4.238261 4.831348 1.093809 1.752729 1.774032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7762320 2.8355955 2.3034027 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4376831193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.00D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.009434 0.001893 0.015919 Rot= 1.000000 -0.000174 0.000019 0.000291 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694464630 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778331 -0.000881981 -0.000888382 2 6 -0.000875651 0.001706652 0.001237891 3 6 -0.000542498 -0.001721434 0.000982042 4 6 0.000431498 0.000932794 -0.001068659 5 1 0.000055988 0.000022925 -0.000021627 6 1 0.000000259 -0.000043803 0.000063610 7 1 -0.000048770 0.000024640 0.000014826 8 1 -0.000019871 -0.000010807 -0.000094364 9 6 0.000132013 -0.000052760 -0.000114840 10 1 -0.000019664 0.000000229 0.000004750 11 1 -0.000007191 0.000015382 -0.000030450 12 1 0.000063663 -0.000002509 0.000020576 13 6 -0.000078344 -0.000042214 -0.000163971 14 1 0.000029960 0.000017123 0.000002435 15 1 -0.000009139 -0.000009230 0.000004488 16 1 0.000109414 0.000044993 0.000051675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721434 RMS 0.000538520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198876 RMS 0.000249703 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 42 out of 61 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=-1.60D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.6547D-01 4.9119D-01 Trust test= 1.04D+00 RLast= 1.64D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00285 0.00978 0.01900 0.03011 Eigenvalues --- 0.03043 0.03663 0.03669 0.05794 0.06309 Eigenvalues --- 0.06826 0.07210 0.11103 0.12647 0.13107 Eigenvalues --- 0.14397 0.14872 0.15010 0.15590 0.15966 Eigenvalues --- 0.16015 0.16359 0.18630 0.20046 0.23145 Eigenvalues --- 0.25435 0.31518 0.33113 0.33521 0.33924 Eigenvalues --- 0.34388 0.34537 0.34727 0.34836 0.35006 Eigenvalues --- 0.35544 0.35609 0.36565 0.38299 0.58290 Eigenvalues --- 0.586901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.26399763D-06 EMin= 2.62540744D-03 Quartic linear search produced a step of 0.08128. Iteration 1 RMS(Cart)= 0.00463962 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51731 0.00006 -0.00014 0.00018 0.00004 2.51735 R2 2.04843 0.00003 0.00001 0.00009 0.00011 2.04853 R3 2.04826 -0.00006 0.00004 -0.00016 -0.00012 2.04814 R4 2.83205 -0.00016 0.00023 -0.00075 -0.00052 2.83153 R5 2.84795 0.00002 -0.00004 0.00020 0.00016 2.84812 R6 2.51712 0.00011 -0.00016 0.00036 0.00021 2.51733 R7 2.84804 0.00004 -0.00003 -0.00003 -0.00006 2.84798 R8 2.04818 -0.00003 0.00004 -0.00014 -0.00010 2.04807 R9 2.04843 0.00003 0.00001 0.00009 0.00010 2.04853 R10 2.06678 0.00000 0.00002 0.00002 0.00004 2.06682 R11 2.06846 0.00002 0.00002 -0.00004 -0.00002 2.06844 R12 2.06200 -0.00006 0.00003 -0.00017 -0.00014 2.06186 R13 2.06850 0.00000 0.00003 -0.00001 0.00002 2.06852 R14 2.06180 -0.00001 0.00001 0.00001 0.00002 2.06182 R15 2.06700 -0.00007 0.00003 -0.00015 -0.00011 2.06689 A1 2.11822 -0.00004 0.00011 -0.00020 -0.00010 2.11812 A2 2.12621 0.00006 -0.00024 0.00042 0.00018 2.12640 A3 2.03872 -0.00003 0.00013 -0.00022 -0.00009 2.03863 A4 2.11709 0.00005 -0.00014 0.00035 0.00019 2.11728 A5 2.13181 0.00010 0.00062 -0.00001 0.00058 2.13240 A6 2.03421 -0.00014 -0.00036 -0.00033 -0.00072 2.03349 A7 2.11824 -0.00016 -0.00004 -0.00036 -0.00043 2.11781 A8 2.03282 0.00011 -0.00047 0.00042 -0.00008 2.03274 A9 2.13207 0.00006 0.00064 -0.00006 0.00055 2.13261 A10 2.12636 0.00005 -0.00022 0.00037 0.00015 2.12651 A11 2.11817 -0.00003 0.00010 -0.00027 -0.00017 2.11800 A12 2.03863 -0.00001 0.00012 -0.00011 0.00001 2.03864 A13 1.93400 -0.00000 -0.00028 0.00045 0.00017 1.93417 A14 1.93468 0.00005 0.00008 -0.00009 -0.00001 1.93467 A15 1.94522 -0.00002 0.00010 -0.00027 -0.00018 1.94505 A16 1.85813 -0.00000 -0.00004 0.00030 0.00026 1.85839 A17 1.89430 0.00000 0.00019 -0.00027 -0.00008 1.89421 A18 1.89476 -0.00002 -0.00004 -0.00011 -0.00016 1.89460 A19 1.93463 0.00001 0.00007 -0.00009 -0.00002 1.93461 A20 1.94567 -0.00004 0.00013 -0.00041 -0.00027 1.94539 A21 1.93328 0.00010 -0.00034 0.00110 0.00076 1.93404 A22 1.89485 -0.00001 -0.00004 -0.00024 -0.00027 1.89458 A23 1.85764 0.00001 -0.00008 0.00048 0.00039 1.85803 A24 1.89501 -0.00007 0.00025 -0.00084 -0.00059 1.89442 D1 3.13669 0.00022 0.00249 -0.00104 0.00146 3.13815 D2 0.00864 -0.00030 -0.00154 -0.00248 -0.00403 0.00461 D3 0.00313 0.00020 0.00247 -0.00059 0.00190 0.00502 D4 -3.12492 -0.00031 -0.00156 -0.00203 -0.00359 -3.12851 D5 -1.98967 -0.00120 0.00000 0.00000 0.00000 -1.98967 D6 1.14077 -0.00074 0.00400 0.00002 0.00401 1.14479 D7 1.13910 -0.00071 0.00385 0.00136 0.00520 1.14430 D8 -2.01364 -0.00025 0.00785 0.00139 0.00921 -2.00443 D9 2.08818 0.00023 0.00171 -0.00187 -0.00015 2.08803 D10 -2.13587 0.00025 0.00153 -0.00125 0.00028 -2.13559 D11 -0.02332 0.00024 0.00159 -0.00164 -0.00004 -0.02336 D12 -1.04047 -0.00027 -0.00215 -0.00325 -0.00540 -1.04587 D13 1.01866 -0.00025 -0.00233 -0.00263 -0.00497 1.01369 D14 3.13122 -0.00026 -0.00227 -0.00302 -0.00529 3.12592 D15 0.00378 0.00020 0.00253 -0.00128 0.00126 0.00505 D16 3.13788 0.00018 0.00259 -0.00231 0.00029 3.13817 D17 -3.12602 -0.00029 -0.00166 -0.00131 -0.00297 -3.12900 D18 0.00807 -0.00031 -0.00159 -0.00234 -0.00395 0.00412 D19 1.01793 -0.00021 -0.00231 -0.00233 -0.00465 1.01328 D20 3.13087 -0.00024 -0.00222 -0.00297 -0.00519 3.12567 D21 -1.04011 -0.00029 -0.00204 -0.00356 -0.00561 -1.04571 D22 -2.13491 0.00026 0.00170 -0.00231 -0.00061 -2.13551 D23 -0.02197 0.00022 0.00179 -0.00295 -0.00115 -0.02312 D24 2.09025 0.00018 0.00197 -0.00354 -0.00157 2.08868 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012679 0.001800 NO RMS Displacement 0.004637 0.001200 NO Predicted change in Energy=-2.127610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041696 -1.082923 1.873691 2 6 0 -0.204511 -0.068813 1.660958 3 6 0 1.066176 0.069093 2.442928 4 6 0 1.254254 1.083050 3.286159 5 1 0 0.498117 1.843307 3.443875 6 1 0 2.172227 1.181273 3.854328 7 1 0 -1.962740 -1.181735 1.310616 8 1 0 -0.841213 -1.842802 2.620068 9 6 0 -0.483600 1.001051 0.636739 10 1 0 -0.545454 1.985292 1.109659 11 1 0 0.326973 1.059313 -0.096515 12 1 0 -1.418287 0.811681 0.106671 13 6 0 2.105711 -1.001010 2.229491 14 1 0 2.394211 -1.059032 1.175174 15 1 0 3.000681 -0.812507 2.824409 16 1 0 1.710940 -1.985237 2.497336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332124 0.000000 3 C 2.468663 1.498379 0.000000 4 C 3.458019 2.469020 1.332111 0.000000 5 H 3.660509 2.707154 2.114810 1.083793 0.000000 6 H 4.402137 3.467343 2.110058 1.084038 1.846457 7 H 1.084038 2.110143 3.467136 4.402393 4.444940 8 H 1.083830 2.114786 2.706446 3.659954 4.007476 9 C 2.486860 1.507158 2.555909 3.169588 3.090822 10 H 3.200617 2.153955 2.836684 2.964818 2.560814 11 H 3.216231 2.154960 2.824132 3.507548 3.630193 12 H 2.617958 2.159706 3.490284 4.162362 3.984192 13 C 3.168513 2.555258 1.507086 2.486932 3.485574 14 H 3.506274 2.823096 2.154888 3.216251 4.143156 15 H 4.161466 3.489979 2.159874 2.618464 3.701339 16 H 2.963125 2.835694 2.153823 3.200811 4.126091 6 7 8 9 10 6 H 0.000000 7 H 5.399280 0.000000 8 H 4.444012 1.846482 0.000000 9 C 4.175976 2.721493 3.485539 0.000000 10 H 3.945307 3.475506 4.125908 1.093713 0.000000 11 H 4.362223 3.499300 4.143278 1.094570 1.753117 12 H 5.203203 2.391572 3.700872 1.091087 1.773467 13 C 2.721558 4.174839 3.089583 3.640006 4.147373 14 H 3.499443 4.360782 3.629046 3.579896 4.232473 15 H 2.392118 5.202253 3.982889 4.496122 4.831472 16 H 3.475773 3.943328 2.559068 4.146776 4.773056 11 12 13 14 15 11 H 0.000000 12 H 1.774412 0.000000 13 C 3.580383 4.495639 0.000000 14 H 3.221498 4.379087 1.094615 0.000000 15 H 4.379979 5.436116 1.091069 1.774417 0.000000 16 H 4.232341 4.830123 1.093750 1.752948 1.773614 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7732728 2.8338336 2.3066125 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4422900638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.01D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001064 0.000313 0.001408 Rot= 1.000000 -0.000026 -0.000014 0.000054 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694466910 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000658563 -0.000713522 -0.000895057 2 6 -0.000755986 0.001407225 0.000911444 3 6 -0.000451447 -0.001367913 0.000973241 4 6 0.000511823 0.000686494 -0.001003177 5 1 0.000000086 0.000006326 0.000003105 6 1 0.000003389 0.000001779 0.000005803 7 1 -0.000006981 0.000004722 0.000001529 8 1 -0.000012359 0.000003493 -0.000022219 9 6 -0.000000479 -0.000034828 0.000011995 10 1 0.000010426 0.000002885 -0.000001869 11 1 0.000004149 0.000005392 -0.000003897 12 1 0.000002754 0.000001365 -0.000004121 13 6 0.000009074 -0.000033419 -0.000016889 14 1 -0.000003110 0.000012765 0.000014354 15 1 0.000004591 0.000002254 0.000011632 16 1 0.000025510 0.000014982 0.000014127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407225 RMS 0.000454004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095919 RMS 0.000222794 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 42 out of 61 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= -2.28D-06 DEPred=-2.13D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 9.6547D-01 5.6808D-02 Trust test= 1.07D+00 RLast= 1.89D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00265 0.00283 0.00959 0.01894 0.03003 Eigenvalues --- 0.03020 0.03653 0.03665 0.05795 0.06289 Eigenvalues --- 0.06824 0.07160 0.11094 0.12645 0.13103 Eigenvalues --- 0.14426 0.14842 0.14984 0.15579 0.15952 Eigenvalues --- 0.16015 0.16307 0.18619 0.20055 0.23011 Eigenvalues --- 0.24968 0.31539 0.32901 0.33511 0.33940 Eigenvalues --- 0.34404 0.34427 0.34746 0.34853 0.35130 Eigenvalues --- 0.35539 0.35609 0.36427 0.38807 0.58421 Eigenvalues --- 0.587691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.28153199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07717 -0.07717 Iteration 1 RMS(Cart)= 0.00054504 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51735 -0.00001 0.00000 -0.00003 -0.00003 2.51732 R2 2.04853 0.00001 0.00001 0.00001 0.00002 2.04855 R3 2.04814 -0.00002 -0.00001 -0.00003 -0.00004 2.04810 R4 2.83153 0.00002 -0.00004 0.00006 0.00002 2.83155 R5 2.84812 -0.00002 0.00001 -0.00006 -0.00005 2.84807 R6 2.51733 -0.00003 0.00002 -0.00004 -0.00003 2.51730 R7 2.84798 0.00002 -0.00000 0.00004 0.00003 2.84801 R8 2.04807 0.00001 -0.00001 0.00001 0.00001 2.04808 R9 2.04853 0.00001 0.00001 0.00001 0.00002 2.04856 R10 2.06682 0.00000 0.00000 0.00000 0.00001 2.06682 R11 2.06844 0.00001 -0.00000 0.00002 0.00002 2.06846 R12 2.06186 -0.00000 -0.00001 0.00001 -0.00000 2.06185 R13 2.06852 -0.00002 0.00000 -0.00004 -0.00004 2.06848 R14 2.06182 0.00001 0.00000 0.00003 0.00003 2.06185 R15 2.06689 -0.00002 -0.00001 -0.00003 -0.00004 2.06685 A1 2.11812 -0.00001 -0.00001 -0.00007 -0.00008 2.11805 A2 2.12640 0.00002 0.00001 0.00012 0.00013 2.12653 A3 2.03863 -0.00001 -0.00001 -0.00005 -0.00006 2.03858 A4 2.11728 0.00005 0.00001 0.00012 0.00013 2.11741 A5 2.13240 -0.00000 0.00004 -0.00002 0.00002 2.13242 A6 2.03349 -0.00004 -0.00006 -0.00010 -0.00015 2.03333 A7 2.11781 -0.00005 -0.00003 -0.00017 -0.00020 2.11761 A8 2.03274 0.00009 -0.00001 0.00032 0.00031 2.03305 A9 2.13261 -0.00004 0.00004 -0.00016 -0.00011 2.13250 A10 2.12651 0.00000 0.00001 0.00003 0.00004 2.12656 A11 2.11800 0.00000 -0.00001 0.00002 0.00001 2.11800 A12 2.03864 -0.00001 0.00000 -0.00005 -0.00005 2.03860 A13 1.93417 -0.00000 0.00001 0.00004 0.00005 1.93422 A14 1.93467 0.00000 -0.00000 -0.00005 -0.00005 1.93462 A15 1.94505 0.00001 -0.00001 0.00009 0.00008 1.94512 A16 1.85839 -0.00001 0.00002 -0.00011 -0.00009 1.85830 A17 1.89421 0.00000 -0.00001 0.00005 0.00005 1.89426 A18 1.89460 -0.00000 -0.00001 -0.00002 -0.00004 1.89457 A19 1.93461 -0.00001 -0.00000 -0.00002 -0.00003 1.93459 A20 1.94539 -0.00001 -0.00002 -0.00012 -0.00014 1.94525 A21 1.93404 0.00002 0.00006 0.00012 0.00018 1.93421 A22 1.89458 0.00001 -0.00002 0.00002 0.00000 1.89458 A23 1.85803 0.00001 0.00003 0.00011 0.00015 1.85818 A24 1.89442 -0.00001 -0.00005 -0.00010 -0.00015 1.89427 D1 3.13815 0.00020 0.00011 -0.00000 0.00011 3.13826 D2 0.00461 -0.00021 -0.00031 -0.00023 -0.00054 0.00407 D3 0.00502 0.00020 0.00015 -0.00002 0.00013 0.00515 D4 -3.12851 -0.00022 -0.00028 -0.00024 -0.00052 -3.12903 D5 -1.98967 -0.00110 0.00000 0.00000 -0.00000 -1.98967 D6 1.14479 -0.00071 0.00031 -0.00008 0.00023 1.14502 D7 1.14430 -0.00070 0.00040 0.00021 0.00061 1.14492 D8 -2.00443 -0.00031 0.00071 0.00014 0.00085 -2.00358 D9 2.08803 0.00021 -0.00001 0.00075 0.00074 2.08877 D10 -2.13559 0.00020 0.00002 0.00060 0.00063 -2.13497 D11 -0.02336 0.00020 -0.00000 0.00060 0.00060 -0.02276 D12 -1.04587 -0.00019 -0.00042 0.00054 0.00012 -1.04575 D13 1.01369 -0.00020 -0.00038 0.00039 0.00000 1.01370 D14 3.12592 -0.00020 -0.00041 0.00038 -0.00003 3.12590 D15 0.00505 0.00021 0.00010 0.00005 0.00015 0.00520 D16 3.13817 0.00020 0.00002 0.00001 0.00003 3.13820 D17 -3.12900 -0.00021 -0.00023 0.00013 -0.00010 -3.12909 D18 0.00412 -0.00021 -0.00030 0.00009 -0.00022 0.00390 D19 1.01328 -0.00019 -0.00036 -0.00007 -0.00043 1.01285 D20 3.12567 -0.00020 -0.00040 -0.00014 -0.00054 3.12513 D21 -1.04571 -0.00021 -0.00043 -0.00027 -0.00071 -1.04642 D22 -2.13551 0.00020 -0.00005 -0.00015 -0.00020 -2.13571 D23 -0.02312 0.00019 -0.00009 -0.00022 -0.00031 -0.02343 D24 2.08868 0.00018 -0.00012 -0.00035 -0.00047 2.08821 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-6.683297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3321 -DE/DX = 0.0 ! ! R2 R(1,7) 1.084 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4984 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5072 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3321 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5071 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,6) 1.084 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0937 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0946 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3595 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8337 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.8051 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.1774 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.5101 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3415 -DE/DX = -0.0001 ! ! A8 A(2,3,13) 116.4674 -DE/DX = 0.0001 ! ! A9 A(4,3,13) 122.1897 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.8403 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3523 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.8057 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8199 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.8485 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4429 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4779 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5304 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5528 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.845 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4628 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.8122 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.5512 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.4573 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.5423 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8027 -DE/DX = 0.0002 ! ! D2 D(7,1,2,9) 0.2643 -DE/DX = -0.0002 ! ! D3 D(8,1,2,3) 0.2879 -DE/DX = 0.0002 ! ! D4 D(8,1,2,9) -179.2506 -DE/DX = -0.0002 ! ! D5 D(1,2,3,4) -113.9998 -DE/DX = -0.0011 ! ! D6 D(1,2,3,13) 65.5914 -DE/DX = -0.0007 ! ! D7 D(9,2,3,4) 65.5636 -DE/DX = -0.0007 ! ! D8 D(9,2,3,13) -114.8452 -DE/DX = -0.0003 ! ! D9 D(1,2,9,10) 119.6354 -DE/DX = 0.0002 ! ! D10 D(1,2,9,11) -122.3604 -DE/DX = 0.0002 ! ! D11 D(1,2,9,12) -1.3385 -DE/DX = 0.0002 ! ! D12 D(3,2,9,10) -59.924 -DE/DX = -0.0002 ! ! D13 D(3,2,9,11) 58.0803 -DE/DX = -0.0002 ! ! D14 D(3,2,9,12) 179.1022 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) 0.2892 -DE/DX = 0.0002 ! ! D16 D(2,3,4,6) 179.8037 -DE/DX = 0.0002 ! ! D17 D(13,3,4,5) -179.2783 -DE/DX = -0.0002 ! ! D18 D(13,3,4,6) 0.2361 -DE/DX = -0.0002 ! ! D19 D(2,3,13,14) 58.0567 -DE/DX = -0.0002 ! ! D20 D(2,3,13,15) 179.0878 -DE/DX = -0.0002 ! ! D21 D(2,3,13,16) -59.915 -DE/DX = -0.0002 ! ! D22 D(4,3,13,14) -122.3559 -DE/DX = 0.0002 ! ! D23 D(4,3,13,15) -1.3248 -DE/DX = 0.0002 ! ! D24 D(4,3,13,16) 119.6724 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01877222 RMS(Int)= 0.01032845 Iteration 2 RMS(Cart)= 0.00033087 RMS(Int)= 0.01032777 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.01032777 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032777 Iteration 1 RMS(Cart)= 0.01150074 RMS(Int)= 0.00632798 Iteration 2 RMS(Cart)= 0.00704644 RMS(Int)= 0.00703851 Iteration 3 RMS(Cart)= 0.00431640 RMS(Int)= 0.00804660 Iteration 4 RMS(Cart)= 0.00264369 RMS(Int)= 0.00880828 Iteration 5 RMS(Cart)= 0.00161904 RMS(Int)= 0.00931505 Iteration 6 RMS(Cart)= 0.00099147 RMS(Int)= 0.00963797 Iteration 7 RMS(Cart)= 0.00060713 RMS(Int)= 0.00983993 Iteration 8 RMS(Cart)= 0.00037177 RMS(Int)= 0.00996508 Iteration 9 RMS(Cart)= 0.00022765 RMS(Int)= 0.01004225 Iteration 10 RMS(Cart)= 0.00013940 RMS(Int)= 0.01008969 Iteration 11 RMS(Cart)= 0.00008536 RMS(Int)= 0.01011882 Iteration 12 RMS(Cart)= 0.00005226 RMS(Int)= 0.01013668 Iteration 13 RMS(Cart)= 0.00003200 RMS(Int)= 0.01014762 Iteration 14 RMS(Cart)= 0.00001960 RMS(Int)= 0.01015433 Iteration 15 RMS(Cart)= 0.00001200 RMS(Int)= 0.01015844 Iteration 16 RMS(Cart)= 0.00000735 RMS(Int)= 0.01016095 Iteration 17 RMS(Cart)= 0.00000450 RMS(Int)= 0.01016249 Iteration 18 RMS(Cart)= 0.00000275 RMS(Int)= 0.01016344 Iteration 19 RMS(Cart)= 0.00000169 RMS(Int)= 0.01016402 Iteration 20 RMS(Cart)= 0.00000103 RMS(Int)= 0.01016437 Iteration 21 RMS(Cart)= 0.00000063 RMS(Int)= 0.01016459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059822 -1.055519 1.904828 2 6 0 -0.197603 -0.072391 1.650170 3 6 0 1.072655 0.072522 2.431595 4 6 0 1.234371 1.055522 3.316098 5 1 0 0.462884 1.795084 3.496585 6 1 0 2.145257 1.147776 3.896581 7 1 0 -1.988714 -1.148021 1.353660 8 1 0 -0.872787 -1.795030 2.674819 9 6 0 -0.471097 0.982183 0.608743 10 1 0 -0.510580 1.976310 1.063110 11 1 0 0.331440 1.012513 -0.135035 12 1 0 -1.415177 0.798612 0.093466 13 6 0 2.125327 -0.982112 2.205682 14 1 0 2.426495 -1.012789 1.153745 15 1 0 3.011445 -0.798482 2.815251 16 1 0 1.737693 -1.976179 2.446290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332221 0.000000 3 C 2.469295 1.498392 0.000000 4 C 3.422207 2.469423 1.332211 0.000000 5 H 3.602536 2.707942 2.115004 1.083845 0.000000 6 H 4.369682 3.467587 2.110173 1.084060 1.846452 7 H 1.084058 2.110208 3.467513 4.369788 4.389115 8 H 1.083857 2.115009 2.707702 3.602360 3.917682 9 C 2.485691 1.507148 2.556059 3.200589 3.142094 10 H 3.194079 2.154012 2.829097 2.994771 2.627218 11 H 3.220777 2.154962 2.832061 3.567555 3.717305 12 H 2.616316 2.159737 3.490467 4.179888 4.012641 13 C 3.200168 2.555815 1.507119 2.485715 3.484676 14 H 3.566561 2.831373 2.154921 3.221000 4.150761 15 H 4.179731 3.490359 2.159803 2.616519 3.699455 16 H 2.994476 2.829061 2.153989 3.193918 4.117121 6 7 8 9 10 6 H 0.000000 7 H 5.369064 0.000000 8 H 4.388780 1.846450 0.000000 9 C 4.205069 2.719528 3.484671 0.000000 10 H 3.970957 3.468536 4.117256 1.093753 0.000000 11 H 4.422913 3.502461 4.150631 1.094619 1.753127 12 H 5.221331 2.388810 3.699263 1.091099 1.773550 13 C 2.719551 4.204616 3.141593 3.626305 4.123801 14 H 3.502897 4.421801 3.716292 3.559912 4.191579 15 H 2.389033 5.221112 4.012490 4.490829 4.813951 16 H 3.468219 3.970616 2.626717 4.123983 4.752903 11 12 13 14 15 11 H 0.000000 12 H 1.774440 0.000000 13 C 3.560269 4.490836 0.000000 14 H 3.186229 4.377648 1.094630 0.000000 15 H 4.377935 5.436341 1.091100 1.774456 0.000000 16 H 4.192024 4.814129 1.093765 1.753067 1.773568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7810184 2.7823025 2.3365517 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3468994004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.16D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001528 0.000061 -0.002637 Rot= 1.000000 -0.000012 -0.000002 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) = -234.694094316 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386826 -0.000962073 -0.001013044 2 6 -0.002760618 0.003802403 0.002132453 3 6 -0.000650700 -0.003797144 0.003382171 4 6 0.000283301 0.000954577 -0.001700132 5 1 -0.000020171 0.000054942 -0.000145042 6 1 0.000125433 0.000056094 -0.000169241 7 1 0.000093643 -0.000050884 -0.000186894 8 1 0.000139849 -0.000051992 -0.000052882 9 6 0.000720407 -0.000594731 -0.000938778 10 1 0.000086928 -0.000147328 0.000228417 11 1 -0.000036368 0.000188485 -0.000208877 12 1 0.000086901 -0.000053106 -0.000108672 13 6 0.000526171 0.000574173 -0.001074058 14 1 0.000202898 -0.000181785 -0.000057113 15 1 0.000056875 0.000053912 -0.000122760 16 1 -0.000241375 0.000154457 0.000034453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802403 RMS 0.001160891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673525 RMS 0.000462605 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00265 0.00283 0.00958 0.01896 0.03003 Eigenvalues --- 0.03020 0.03653 0.03665 0.05795 0.06289 Eigenvalues --- 0.06825 0.07160 0.11094 0.12646 0.13104 Eigenvalues --- 0.14425 0.14844 0.14979 0.15579 0.15952 Eigenvalues --- 0.16015 0.16305 0.18612 0.20039 0.23013 Eigenvalues --- 0.24957 0.31541 0.32896 0.33510 0.33938 Eigenvalues --- 0.34403 0.34427 0.34746 0.34852 0.35123 Eigenvalues --- 0.35539 0.35609 0.36426 0.38771 0.58420 Eigenvalues --- 0.587661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.34779193D-04 EMin= 2.64511428D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04890984 RMS(Int)= 0.00077079 Iteration 2 RMS(Cart)= 0.00116914 RMS(Int)= 0.00013411 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013411 Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00002243 Iteration 4 RMS(Cart)= 0.00000739 RMS(Int)= 0.00002456 Iteration 5 RMS(Cart)= 0.00000454 RMS(Int)= 0.00002598 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.00002689 Iteration 7 RMS(Cart)= 0.00000171 RMS(Int)= 0.00002746 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002781 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00002803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51753 -0.00050 0.00000 -0.00171 -0.00171 2.51582 R2 2.04857 0.00002 0.00000 0.00039 0.00039 2.04896 R3 2.04819 0.00002 0.00000 0.00004 0.00004 2.04823 R4 2.83155 0.00011 0.00000 0.00178 0.00178 2.83333 R5 2.84810 0.00013 0.00000 -0.00059 -0.00059 2.84751 R6 2.51751 -0.00050 0.00000 -0.00179 -0.00179 2.51573 R7 2.84804 0.00014 0.00000 0.00003 0.00003 2.84808 R8 2.04817 0.00003 0.00000 0.00029 0.00029 2.04846 R9 2.04858 0.00002 0.00000 0.00041 0.00041 2.04898 R10 2.06689 -0.00004 0.00000 0.00028 0.00028 2.06718 R11 2.06853 0.00012 0.00000 0.00035 0.00035 2.06888 R12 2.06188 -0.00002 0.00000 0.00014 0.00014 2.06202 R13 2.06855 0.00012 0.00000 -0.00002 -0.00002 2.06853 R14 2.06188 -0.00001 0.00000 0.00032 0.00032 2.06220 R15 2.06692 -0.00005 0.00000 -0.00004 -0.00004 2.06687 A1 2.11806 -0.00005 0.00000 0.00045 0.00045 2.11850 A2 2.12659 -0.00006 0.00000 -0.00162 -0.00162 2.12497 A3 2.03851 0.00012 0.00000 0.00118 0.00118 2.03968 A4 2.11805 -0.00048 0.00000 0.00027 -0.00016 2.11790 A5 2.13058 0.00068 0.00000 0.00649 0.00606 2.13664 A6 2.03367 -0.00015 0.00000 -0.00464 -0.00507 2.02861 A7 2.11825 -0.00051 0.00000 -0.00122 -0.00163 2.11663 A8 2.03339 -0.00011 0.00000 -0.00248 -0.00289 2.03051 A9 2.13066 0.00067 0.00000 0.00576 0.00536 2.13602 A10 2.12662 -0.00006 0.00000 -0.00209 -0.00209 2.12453 A11 2.11801 -0.00005 0.00000 0.00100 0.00100 2.11901 A12 2.03853 0.00011 0.00000 0.00109 0.00109 2.03962 A13 1.93422 -0.00048 0.00000 -0.00267 -0.00267 1.93155 A14 1.93463 0.00043 0.00000 0.00092 0.00092 1.93555 A15 1.94509 0.00006 0.00000 0.00131 0.00131 1.94640 A16 1.85829 0.00000 0.00000 -0.00075 -0.00075 1.85754 A17 1.89428 0.00019 0.00000 0.00201 0.00201 1.89629 A18 1.89457 -0.00020 0.00000 -0.00086 -0.00086 1.89371 A19 1.93460 0.00042 0.00000 0.00092 0.00092 1.93552 A20 1.94522 0.00005 0.00000 0.00008 0.00008 1.94530 A21 1.93421 -0.00048 0.00000 -0.00229 -0.00229 1.93193 A22 1.89458 -0.00019 0.00000 -0.00067 -0.00067 1.89391 A23 1.85818 0.00001 0.00000 0.00073 0.00073 1.85891 A24 1.89429 0.00019 0.00000 0.00129 0.00129 1.89559 D1 3.11865 0.00076 0.00000 0.03215 0.03226 -3.13228 D2 0.02367 -0.00042 0.00000 -0.02402 -0.02413 -0.00047 D3 -0.01445 0.00048 0.00000 0.03168 0.03179 0.01734 D4 -3.10944 -0.00070 0.00000 -0.02449 -0.02460 -3.13404 D5 -1.88496 -0.00167 0.00000 0.00000 0.00000 -1.88495 D6 1.21260 -0.00054 0.00000 0.05182 0.05172 1.26432 D7 1.21250 -0.00053 0.00000 0.05347 0.05335 1.26585 D8 -1.97313 0.00060 0.00000 0.10530 0.10506 -1.86806 D9 2.07007 0.00052 0.00000 0.02158 0.02162 2.09169 D10 -2.15366 0.00049 0.00000 0.01953 0.01957 -2.13409 D11 -0.04147 0.00057 0.00000 0.01996 0.02000 -0.02147 D12 -1.02704 -0.00060 0.00000 -0.03214 -0.03218 -1.05922 D13 1.03241 -0.00063 0.00000 -0.03418 -0.03422 0.99819 D14 -3.13858 -0.00055 0.00000 -0.03375 -0.03379 3.11081 D15 -0.01441 0.00048 0.00000 0.03201 0.03208 0.01767 D16 3.11859 0.00076 0.00000 0.03185 0.03193 -3.13267 D17 -3.10950 -0.00070 0.00000 -0.02251 -0.02258 -3.13208 D18 0.02350 -0.00041 0.00000 -0.02266 -0.02273 0.00077 D19 1.03156 -0.00062 0.00000 -0.03515 -0.03521 0.99636 D20 -3.13935 -0.00054 0.00000 -0.03532 -0.03538 3.10846 D21 -1.02772 -0.00060 0.00000 -0.03519 -0.03525 -1.06296 D22 -2.15440 0.00049 0.00000 0.01688 0.01694 -2.13746 D23 -0.04213 0.00057 0.00000 0.01671 0.01677 -0.02536 D24 2.06950 0.00051 0.00000 0.01684 0.01690 2.08641 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.110084 0.001800 NO RMS Displacement 0.049034 0.001200 NO Predicted change in Energy=-1.730644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086917 -1.042645 1.930174 2 6 0 -0.217860 -0.065610 1.680077 3 6 0 1.054933 0.065131 2.461685 4 6 0 1.223033 1.042108 3.350237 5 1 0 0.443912 1.767760 3.553825 6 1 0 2.145627 1.143584 3.910750 7 1 0 -2.003464 -1.142786 1.359612 8 1 0 -0.917151 -1.769740 2.715858 9 6 0 -0.443218 0.958698 0.598149 10 1 0 -0.478573 1.966561 1.021925 11 1 0 0.381578 0.954259 -0.121775 12 1 0 -1.373991 0.773812 0.059500 13 6 0 2.123395 -0.958639 2.175769 14 1 0 2.392246 -0.956497 1.114681 15 1 0 3.024323 -0.769740 2.761869 16 1 0 1.763914 -1.966258 2.403251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331317 0.000000 3 C 2.469249 1.499335 0.000000 4 C 3.420328 2.468329 1.331265 0.000000 5 H 3.588601 2.703724 2.113070 1.083997 0.000000 6 H 4.376256 3.467582 2.110086 1.084275 1.847384 7 H 1.084264 2.109831 3.468057 4.375687 4.390387 8 H 1.083876 2.113270 2.705637 3.590169 3.881828 9 C 2.488777 1.506838 2.552584 3.218282 3.190235 10 H 3.201612 2.151942 2.835487 3.028385 2.702040 11 H 3.217855 2.155488 2.813933 3.573602 3.765064 12 H 2.623232 2.160448 3.488895 4.200651 4.062390 13 C 3.220788 2.554346 1.507138 2.488577 3.486109 14 H 3.574496 2.815316 2.155586 3.218570 4.143309 15 H 4.203389 3.489673 2.160004 2.621758 3.704676 16 H 3.033826 2.839520 2.152350 3.199938 4.124212 6 7 8 9 10 6 H 0.000000 7 H 5.380590 0.000000 8 H 4.392702 1.847310 0.000000 9 C 4.208280 2.725881 3.486213 0.000000 10 H 3.988612 3.479563 4.125737 1.093902 0.000000 11 H 4.405561 3.504358 4.142345 1.094805 1.752901 12 H 5.230350 2.399973 3.706021 1.091175 1.775016 13 C 2.725801 4.210818 3.192882 3.571074 4.081469 14 H 3.505590 4.406468 3.765268 3.460439 4.098106 15 H 2.398508 5.232985 4.066612 4.437682 4.773366 16 H 3.476978 3.995051 2.706372 4.084752 4.733273 11 12 13 14 15 11 H 0.000000 12 H 1.774103 0.000000 13 C 3.460031 4.439785 0.000000 14 H 3.036873 4.276905 1.094621 0.000000 15 H 4.274538 5.387997 1.091268 1.774155 0.000000 16 H 4.100735 4.779916 1.093742 1.753520 1.774512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7560814 2.7562481 2.3733055 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3887877051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.010588 0.002732 0.016276 Rot= 1.000000 -0.000289 -0.000030 0.000448 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694267879 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045112 -0.000449724 -0.000388308 2 6 0.000123240 0.000516409 0.000404235 3 6 -0.000441310 -0.000720916 0.000355688 4 6 0.000274401 0.000572337 -0.000135004 5 1 0.000057976 -0.000016820 -0.000027481 6 1 -0.000028742 -0.000032616 0.000001562 7 1 -0.000001790 0.000020596 0.000037380 8 1 0.000020124 0.000005250 0.000020178 9 6 0.000106443 0.000128662 -0.000113666 10 1 -0.000079148 -0.000039105 -0.000011800 11 1 -0.000043095 -0.000025908 -0.000005992 12 1 0.000023365 -0.000011220 0.000025291 13 6 -0.000004351 0.000168067 -0.000029192 14 1 0.000041463 -0.000056469 -0.000046107 15 1 -0.000051568 -0.000009922 -0.000074257 16 1 -0.000042121 -0.000048621 -0.000012528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720916 RMS 0.000212755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417060 RMS 0.000117436 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 43 out of 61 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= -1.74D-04 DEPred=-1.73D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 9.6547D-01 5.3839D-01 Trust test= 1.00D+00 RLast= 1.79D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00283 0.00950 0.01894 0.03005 Eigenvalues --- 0.03022 0.03651 0.03674 0.05794 0.06297 Eigenvalues --- 0.06823 0.07168 0.11093 0.12645 0.13098 Eigenvalues --- 0.14394 0.14836 0.14988 0.15582 0.15953 Eigenvalues --- 0.16015 0.16316 0.18789 0.20049 0.23003 Eigenvalues --- 0.24975 0.31543 0.32919 0.33516 0.33943 Eigenvalues --- 0.34404 0.34436 0.34745 0.34849 0.35129 Eigenvalues --- 0.35539 0.35609 0.36439 0.38772 0.58451 Eigenvalues --- 0.589481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18046752D-06 EMin= 2.63804611D-03 Quartic linear search produced a step of 0.03386. Iteration 1 RMS(Cart)= 0.00325471 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51582 0.00021 -0.00006 0.00039 0.00034 2.51616 R2 2.04896 -0.00002 0.00001 -0.00008 -0.00007 2.04889 R3 2.04823 0.00001 0.00000 0.00000 0.00001 2.04824 R4 2.83333 -0.00016 0.00006 -0.00073 -0.00067 2.83267 R5 2.84751 0.00011 -0.00002 0.00047 0.00045 2.84796 R6 2.51573 0.00031 -0.00006 0.00048 0.00042 2.51615 R7 2.84808 -0.00004 0.00000 0.00013 0.00014 2.84821 R8 2.04846 -0.00006 0.00001 -0.00014 -0.00013 2.04833 R9 2.04898 -0.00003 0.00001 -0.00010 -0.00009 2.04889 R10 2.06718 -0.00004 0.00001 -0.00008 -0.00007 2.06711 R11 2.06888 -0.00003 0.00001 -0.00014 -0.00013 2.06875 R12 2.06202 -0.00003 0.00000 -0.00007 -0.00006 2.06196 R13 2.06853 0.00005 -0.00000 0.00009 0.00009 2.06863 R14 2.06220 -0.00008 0.00001 -0.00023 -0.00022 2.06198 R15 2.06687 0.00006 -0.00000 0.00015 0.00014 2.06702 A1 2.11850 0.00002 0.00002 0.00001 0.00003 2.11853 A2 2.12497 -0.00003 -0.00005 -0.00019 -0.00025 2.12473 A3 2.03968 0.00001 0.00004 0.00017 0.00021 2.03989 A4 2.11790 0.00003 -0.00001 0.00054 0.00052 2.11842 A5 2.13664 -0.00007 0.00021 -0.00057 -0.00038 2.13626 A6 2.02861 0.00003 -0.00017 0.00003 -0.00016 2.02845 A7 2.11663 0.00026 -0.00006 0.00130 0.00123 2.11786 A8 2.03051 -0.00031 -0.00010 -0.00125 -0.00136 2.02915 A9 2.13602 0.00004 0.00018 -0.00006 0.00011 2.13613 A10 2.12453 0.00002 -0.00007 0.00012 0.00005 2.12458 A11 2.11901 -0.00003 0.00003 -0.00022 -0.00019 2.11882 A12 2.03962 0.00000 0.00004 0.00010 0.00014 2.03975 A13 1.93155 0.00002 -0.00009 0.00015 0.00006 1.93162 A14 1.93555 0.00002 0.00003 0.00026 0.00029 1.93585 A15 1.94640 -0.00005 0.00004 -0.00052 -0.00047 1.94593 A16 1.85754 0.00004 -0.00003 0.00069 0.00066 1.85820 A17 1.89629 -0.00002 0.00007 -0.00048 -0.00041 1.89588 A18 1.89371 -0.00001 -0.00003 -0.00007 -0.00010 1.89361 A19 1.93552 0.00008 0.00003 0.00029 0.00032 1.93584 A20 1.94530 0.00002 0.00000 0.00021 0.00021 1.94551 A21 1.93193 -0.00004 -0.00008 -0.00023 -0.00031 1.93162 A22 1.89391 -0.00004 -0.00002 -0.00023 -0.00025 1.89366 A23 1.85891 -0.00004 0.00002 -0.00021 -0.00018 1.85872 A24 1.89559 0.00002 0.00004 0.00015 0.00019 1.89577 D1 -3.13228 0.00005 0.00109 -0.00095 0.00014 -3.13213 D2 -0.00047 -0.00012 -0.00082 -0.00078 -0.00160 -0.00207 D3 0.01734 0.00009 0.00108 0.00017 0.00125 0.01859 D4 -3.13404 -0.00008 -0.00083 0.00034 -0.00049 -3.13453 D5 -1.88495 -0.00042 0.00000 0.00000 0.00000 -1.88495 D6 1.26432 -0.00024 0.00175 0.00116 0.00291 1.26723 D7 1.26585 -0.00026 0.00181 -0.00016 0.00164 1.26749 D8 -1.86806 -0.00008 0.00356 0.00100 0.00455 -1.86352 D9 2.09169 0.00003 0.00073 -0.00495 -0.00421 2.08747 D10 -2.13409 0.00010 0.00066 -0.00383 -0.00316 -2.13725 D11 -0.02147 0.00007 0.00068 -0.00409 -0.00341 -0.02488 D12 -1.05922 -0.00013 -0.00109 -0.00478 -0.00587 -1.06509 D13 0.99819 -0.00006 -0.00116 -0.00366 -0.00482 0.99337 D14 3.11081 -0.00009 -0.00114 -0.00392 -0.00507 3.10574 D15 0.01767 0.00007 0.00109 -0.00001 0.00108 0.01875 D16 -3.13267 0.00007 0.00108 -0.00037 0.00071 -3.13196 D17 -3.13208 -0.00012 -0.00076 -0.00124 -0.00201 -3.13409 D18 0.00077 -0.00013 -0.00077 -0.00161 -0.00238 -0.00161 D19 0.99636 -0.00011 -0.00119 -0.00237 -0.00356 0.99280 D20 3.10846 -0.00009 -0.00120 -0.00231 -0.00351 3.10494 D21 -1.06296 -0.00008 -0.00119 -0.00215 -0.00334 -1.06630 D22 -2.13746 0.00007 0.00057 -0.00120 -0.00063 -2.13808 D23 -0.02536 0.00009 0.00057 -0.00115 -0.00058 -0.02594 D24 2.08641 0.00010 0.00057 -0.00098 -0.00041 2.08600 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.008327 0.001800 NO RMS Displacement 0.003255 0.001200 NO Predicted change in Energy=-1.287640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088090 -1.042197 1.930997 2 6 0 -0.218187 -0.065519 1.681504 3 6 0 1.053957 0.065165 2.463501 4 6 0 1.223357 1.041967 3.352334 5 1 0 0.444787 1.767814 3.556976 6 1 0 2.146476 1.142566 3.912050 7 1 0 -2.004158 -1.141963 1.359670 8 1 0 -0.919659 -1.768550 2.717658 9 6 0 -0.441618 0.957467 0.597595 10 1 0 -0.482053 1.965518 1.020371 11 1 0 0.385857 0.954523 -0.119152 12 1 0 -1.369743 0.769406 0.055555 13 6 0 2.122658 -0.957510 2.174202 14 1 0 2.388572 -0.955176 1.112323 15 1 0 3.025132 -0.768010 2.757508 16 1 0 1.764499 -1.965500 2.402496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331495 0.000000 3 C 2.469449 1.498982 0.000000 4 C 3.421509 2.469057 1.331488 0.000000 5 H 3.590221 2.705188 2.113242 1.083930 0.000000 6 H 4.377234 3.467915 2.110138 1.084228 1.847365 7 H 1.084227 2.109977 3.468093 4.376884 4.392299 8 H 1.083879 2.113290 2.705969 3.590868 3.882273 9 C 2.488884 1.507077 2.552363 3.219917 3.193793 10 H 3.200449 2.152170 2.837833 3.033055 2.707856 11 H 3.219087 2.155857 2.812013 3.572152 3.765479 12 H 2.622693 2.160299 3.488336 4.203238 4.068082 13 C 3.221059 2.553028 1.507209 2.488904 3.486360 14 H 3.572811 2.812587 2.155916 3.219309 4.143586 15 H 4.204390 3.488609 2.160127 2.622256 3.705095 16 H 3.035138 2.839155 2.152253 3.199981 4.124573 6 7 8 9 10 6 H 0.000000 7 H 5.381587 0.000000 8 H 4.393444 1.847399 0.000000 9 C 4.209288 2.725784 3.486311 0.000000 10 H 3.993522 3.476833 4.124991 1.093866 0.000000 11 H 4.402923 3.506329 4.143307 1.094737 1.753252 12 H 5.232170 2.399277 3.705481 1.091142 1.774697 13 C 2.725986 4.210475 3.195125 3.567680 4.081659 14 H 3.506793 4.403652 3.766042 3.454435 4.096266 15 H 2.399021 5.233312 4.069895 4.434056 4.773905 16 H 3.476310 3.996058 2.709764 4.082690 4.733938 11 12 13 14 15 11 H 0.000000 12 H 1.773956 0.000000 13 C 3.454248 4.434836 0.000000 14 H 3.028919 4.268006 1.094670 0.000000 15 H 4.267092 5.383226 1.091154 1.773943 0.000000 16 H 4.097060 4.776120 1.093819 1.753502 1.774602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7543611 2.7551593 2.3749025 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3851167735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000180 0.000184 0.000811 Rot= 1.000000 -0.000008 0.000011 0.000033 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) = -234.694269304 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195233 -0.000253001 -0.000305366 2 6 -0.000151027 0.000461396 0.000264621 3 6 -0.000166316 -0.000515609 0.000343043 4 6 0.000172138 0.000298781 -0.000295823 5 1 0.000008820 -0.000015559 0.000000801 6 1 0.000002848 -0.000008489 -0.000010244 7 1 0.000007446 -0.000008226 0.000000286 8 1 0.000003210 0.000001259 0.000020646 9 6 0.000006244 0.000040894 -0.000017223 10 1 -0.000012003 -0.000006122 -0.000005835 11 1 -0.000011007 -0.000012085 0.000007838 12 1 -0.000003824 -0.000005998 0.000004038 13 6 -0.000044910 0.000072166 0.000035042 14 1 -0.000003367 -0.000016372 -0.000017273 15 1 0.000000521 -0.000009195 -0.000006999 16 1 -0.000004007 -0.000023839 -0.000017551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515609 RMS 0.000153599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364264 RMS 0.000076536 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 43 out of 61 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= -1.43D-06 DEPred=-1.29D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 9.6547D-01 4.3859D-02 Trust test= 1.11D+00 RLast= 1.46D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00267 0.00283 0.00945 0.01889 0.03013 Eigenvalues --- 0.03111 0.03651 0.03670 0.05802 0.06333 Eigenvalues --- 0.06822 0.06993 0.11071 0.12647 0.13104 Eigenvalues --- 0.14457 0.14883 0.14993 0.15659 0.15907 Eigenvalues --- 0.16008 0.16185 0.17928 0.20019 0.23000 Eigenvalues --- 0.24523 0.31534 0.32059 0.33505 0.33898 Eigenvalues --- 0.34181 0.34405 0.34758 0.34873 0.35006 Eigenvalues --- 0.35533 0.35609 0.36184 0.38366 0.58187 Eigenvalues --- 0.592351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36994577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07013 -0.07013 Iteration 1 RMS(Cart)= 0.00053832 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51616 0.00000 0.00002 0.00000 0.00003 2.51619 R2 2.04889 -0.00001 -0.00000 -0.00002 -0.00002 2.04887 R3 2.04824 0.00001 0.00000 0.00003 0.00003 2.04826 R4 2.83267 -0.00003 -0.00005 -0.00007 -0.00012 2.83255 R5 2.84796 0.00002 0.00003 0.00005 0.00008 2.84805 R6 2.51615 0.00002 0.00003 -0.00001 0.00002 2.51617 R7 2.84821 -0.00005 0.00001 -0.00012 -0.00011 2.84810 R8 2.04833 -0.00002 -0.00001 -0.00003 -0.00004 2.04829 R9 2.04889 -0.00000 -0.00001 -0.00001 -0.00002 2.04888 R10 2.06711 -0.00001 -0.00000 -0.00002 -0.00002 2.06708 R11 2.06875 -0.00001 -0.00001 -0.00003 -0.00004 2.06871 R12 2.06196 0.00000 -0.00000 0.00001 0.00000 2.06196 R13 2.06863 0.00002 0.00001 0.00005 0.00006 2.06868 R14 2.06198 -0.00001 -0.00002 -0.00001 -0.00003 2.06196 R15 2.06702 0.00002 0.00001 0.00004 0.00005 2.06707 A1 2.11853 0.00001 0.00000 0.00006 0.00006 2.11859 A2 2.12473 -0.00001 -0.00002 -0.00008 -0.00010 2.12463 A3 2.03989 0.00000 0.00001 0.00002 0.00004 2.03993 A4 2.11842 -0.00003 0.00004 -0.00009 -0.00005 2.11837 A5 2.13626 -0.00001 -0.00003 -0.00004 -0.00007 2.13619 A6 2.02845 0.00004 -0.00001 0.00013 0.00012 2.02857 A7 2.11786 0.00007 0.00009 0.00028 0.00037 2.11823 A8 2.02915 -0.00009 -0.00010 -0.00032 -0.00041 2.02873 A9 2.13613 0.00001 0.00001 0.00004 0.00004 2.13617 A10 2.12458 0.00001 0.00000 0.00003 0.00003 2.12461 A11 2.11882 -0.00002 -0.00001 -0.00010 -0.00012 2.11870 A12 2.03975 0.00001 0.00001 0.00008 0.00009 2.03984 A13 1.93162 0.00001 0.00000 0.00007 0.00007 1.93169 A14 1.93585 -0.00001 0.00002 -0.00003 -0.00001 1.93584 A15 1.94593 -0.00001 -0.00003 -0.00009 -0.00013 1.94580 A16 1.85820 0.00001 0.00005 0.00009 0.00014 1.85834 A17 1.89588 -0.00000 -0.00003 -0.00003 -0.00006 1.89582 A18 1.89361 0.00001 -0.00001 0.00001 0.00000 1.89361 A19 1.93584 0.00000 0.00002 -0.00006 -0.00003 1.93580 A20 1.94551 0.00002 0.00001 0.00019 0.00020 1.94571 A21 1.93162 0.00001 -0.00002 0.00004 0.00002 1.93164 A22 1.89366 -0.00000 -0.00002 0.00002 0.00000 1.89366 A23 1.85872 -0.00002 -0.00001 -0.00024 -0.00025 1.85847 A24 1.89577 -0.00000 0.00001 0.00003 0.00005 1.89582 D1 -3.13213 0.00008 0.00001 0.00033 0.00034 -3.13180 D2 -0.00207 -0.00006 -0.00011 0.00030 0.00019 -0.00188 D3 0.01859 0.00008 0.00009 0.00035 0.00044 0.01903 D4 -3.13453 -0.00006 -0.00003 0.00032 0.00029 -3.13424 D5 -1.88495 -0.00036 0.00000 0.00000 -0.00000 -1.88495 D6 1.26723 -0.00023 0.00020 0.00017 0.00038 1.26760 D7 1.26749 -0.00024 0.00012 0.00003 0.00014 1.26763 D8 -1.86352 -0.00011 0.00032 0.00020 0.00052 -1.86300 D9 2.08747 0.00006 -0.00030 -0.00010 -0.00040 2.08708 D10 -2.13725 0.00007 -0.00022 0.00003 -0.00019 -2.13744 D11 -0.02488 0.00006 -0.00024 -0.00004 -0.00028 -0.02516 D12 -1.06509 -0.00007 -0.00041 -0.00013 -0.00054 -1.06563 D13 0.99337 -0.00006 -0.00034 0.00001 -0.00033 0.99304 D14 3.10574 -0.00007 -0.00036 -0.00007 -0.00043 3.10532 D15 0.01875 0.00008 0.00008 0.00031 0.00039 0.01914 D16 -3.13196 0.00007 0.00005 0.00016 0.00021 -3.13175 D17 -3.13409 -0.00006 -0.00014 0.00013 -0.00001 -3.13410 D18 -0.00161 -0.00007 -0.00017 -0.00003 -0.00020 -0.00181 D19 0.99280 -0.00007 -0.00025 0.00019 -0.00006 0.99274 D20 3.10494 -0.00007 -0.00025 0.00030 0.00005 3.10500 D21 -1.06630 -0.00005 -0.00023 0.00050 0.00026 -1.06604 D22 -2.13808 0.00006 -0.00004 0.00036 0.00032 -2.13777 D23 -0.02594 0.00007 -0.00004 0.00047 0.00043 -0.02551 D24 2.08600 0.00008 -0.00003 0.00067 0.00064 2.08664 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-6.953845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.499 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5071 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3315 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5072 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0947 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0912 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3831 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7378 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.8771 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3764 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.3989 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2216 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3444 -DE/DX = 0.0001 ! ! A8 A(2,3,13) 116.2616 -DE/DX = -0.0001 ! ! A9 A(4,3,13) 122.3911 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.7294 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3994 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.8693 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.6736 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9159 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4934 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4672 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6259 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4957 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.9154 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4693 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.6737 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4986 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.4971 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6199 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.4581 -DE/DX = 0.0001 ! ! D2 D(7,1,2,9) -0.1185 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) 1.065 -DE/DX = 0.0001 ! ! D4 D(8,1,2,9) -179.5953 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -107.9998 -DE/DX = -0.0004 ! ! D6 D(1,2,3,13) 72.6069 -DE/DX = -0.0002 ! ! D7 D(9,2,3,4) 72.6217 -DE/DX = -0.0002 ! ! D8 D(9,2,3,13) -106.7716 -DE/DX = -0.0001 ! ! D9 D(1,2,9,10) 119.6034 -DE/DX = 0.0001 ! ! D10 D(1,2,9,11) -122.4556 -DE/DX = 0.0001 ! ! D11 D(1,2,9,12) -1.4255 -DE/DX = 0.0001 ! ! D12 D(3,2,9,10) -61.0251 -DE/DX = -0.0001 ! ! D13 D(3,2,9,11) 56.9159 -DE/DX = -0.0001 ! ! D14 D(3,2,9,12) 177.946 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) 1.0743 -DE/DX = 0.0001 ! ! D16 D(2,3,4,6) -179.448 -DE/DX = 0.0001 ! ! D17 D(13,3,4,5) -179.57 -DE/DX = -0.0001 ! ! D18 D(13,3,4,6) -0.0923 -DE/DX = -0.0001 ! ! D19 D(2,3,13,14) 56.8832 -DE/DX = -0.0001 ! ! D20 D(2,3,13,15) 177.9001 -DE/DX = -0.0001 ! ! D21 D(2,3,13,16) -61.0947 -DE/DX = -0.0001 ! ! D22 D(4,3,13,14) -122.5032 -DE/DX = 0.0001 ! ! D23 D(4,3,13,15) -1.4863 -DE/DX = 0.0001 ! ! D24 D(4,3,13,16) 119.5189 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01874798 RMS(Int)= 0.01033407 Iteration 2 RMS(Cart)= 0.00033101 RMS(Int)= 0.01033339 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.01033339 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033339 Iteration 1 RMS(Cart)= 0.01149772 RMS(Int)= 0.00633927 Iteration 2 RMS(Cart)= 0.00705292 RMS(Int)= 0.00705072 Iteration 3 RMS(Cart)= 0.00432616 RMS(Int)= 0.00806153 Iteration 4 RMS(Cart)= 0.00265347 RMS(Int)= 0.00882652 Iteration 5 RMS(Cart)= 0.00162746 RMS(Int)= 0.00933633 Iteration 6 RMS(Cart)= 0.00099814 RMS(Int)= 0.00966171 Iteration 7 RMS(Cart)= 0.00061217 RMS(Int)= 0.00986554 Iteration 8 RMS(Cart)= 0.00037544 RMS(Int)= 0.00999205 Iteration 9 RMS(Cart)= 0.00023026 RMS(Int)= 0.01007018 Iteration 10 RMS(Cart)= 0.00014122 RMS(Int)= 0.01011830 Iteration 11 RMS(Cart)= 0.00008661 RMS(Int)= 0.01014788 Iteration 12 RMS(Cart)= 0.00005311 RMS(Int)= 0.01016605 Iteration 13 RMS(Cart)= 0.00003257 RMS(Int)= 0.01017720 Iteration 14 RMS(Cart)= 0.00001998 RMS(Int)= 0.01018405 Iteration 15 RMS(Cart)= 0.00001225 RMS(Int)= 0.01018825 Iteration 16 RMS(Cart)= 0.00000751 RMS(Int)= 0.01019082 Iteration 17 RMS(Cart)= 0.00000461 RMS(Int)= 0.01019240 Iteration 18 RMS(Cart)= 0.00000283 RMS(Int)= 0.01019337 Iteration 19 RMS(Cart)= 0.00000173 RMS(Int)= 0.01019397 Iteration 20 RMS(Cart)= 0.00000106 RMS(Int)= 0.01019433 Iteration 21 RMS(Cart)= 0.00000065 RMS(Int)= 0.01019455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104550 -1.013093 1.961445 2 6 0 -0.211167 -0.069310 1.671007 3 6 0 1.060184 0.069209 2.452827 4 6 0 1.203890 1.013007 3.381152 5 1 0 0.410399 1.716081 3.607031 6 1 0 2.120099 1.107777 3.953106 7 1 0 -2.028316 -1.107626 1.401743 8 1 0 -0.948186 -1.716334 2.771343 9 6 0 -0.429515 0.936923 0.570423 10 1 0 -0.448648 1.953270 0.974487 11 1 0 0.389796 0.906607 -0.155037 12 1 0 -1.366606 0.754285 0.042098 13 6 0 2.141069 -0.936911 2.151227 14 1 0 2.418664 -0.906780 1.092699 15 1 0 3.035364 -0.753865 2.749011 16 1 0 1.789311 -1.953240 2.351027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331621 0.000000 3 C 2.469597 1.498921 0.000000 4 C 3.383718 2.469493 1.331613 0.000000 5 H 3.528657 2.705948 2.113432 1.083956 0.000000 6 H 4.343175 3.468185 2.110185 1.084228 1.847396 7 H 1.084226 2.110126 3.468220 4.343075 4.334045 8 H 1.083943 2.113439 2.706136 3.528825 3.784918 9 C 2.488609 1.507138 2.552562 3.251768 3.245540 10 H 3.194308 2.152293 2.830503 3.067085 2.779299 11 H 3.224565 2.155924 2.819860 3.630248 3.848224 12 H 2.622250 2.160253 3.488589 4.221809 4.097749 13 C 3.252056 2.552716 1.507167 2.488614 3.486108 14 H 3.630298 2.819895 2.155916 3.224636 4.151433 15 H 4.222127 3.488650 2.160212 2.622163 3.705034 16 H 3.067586 2.830818 2.152276 3.194135 4.116171 6 7 8 9 10 6 H 0.000000 7 H 5.350402 0.000000 8 H 4.334344 1.847433 0.000000 9 C 4.239371 2.725332 3.486092 0.000000 10 H 4.023119 3.470876 4.116336 1.093891 0.000000 11 H 4.462203 3.511121 4.151352 1.094753 1.753373 12 H 5.251481 2.398585 3.705107 1.091157 1.774700 13 C 2.725428 4.239651 3.245850 3.552196 4.055181 14 H 3.511340 4.462228 3.848234 3.432803 4.051585 15 H 2.398597 5.251775 4.098234 4.428363 4.755613 16 H 3.470721 4.023739 2.779691 4.055463 4.707881 11 12 13 14 15 11 H 0.000000 12 H 1.773982 0.000000 13 C 3.432837 4.428584 0.000000 14 H 2.993580 4.265111 1.094737 0.000000 15 H 4.264938 5.383237 1.091153 1.773999 0.000000 16 H 4.051879 4.756223 1.093883 1.753440 1.774695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7588687 2.7057353 2.4086505 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3108661522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.24D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001648 0.000080 -0.002485 Rot= 1.000000 0.000003 0.000005 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) = -234.694100807 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823014 -0.000477483 -0.000456314 2 6 -0.001900991 0.003136376 0.001621220 3 6 -0.000586151 -0.003149304 0.002437387 4 6 0.000031670 0.000492098 -0.000921324 5 1 0.000020681 0.000023568 -0.000157566 6 1 0.000135363 0.000058740 -0.000165876 7 1 0.000087040 -0.000066063 -0.000191276 8 1 0.000127616 -0.000024630 -0.000080777 9 6 0.000634744 -0.000732951 -0.000919937 10 1 0.000029648 -0.000156074 0.000219394 11 1 -0.000050508 0.000158956 -0.000205403 12 1 0.000082647 -0.000047851 -0.000099530 13 6 0.000507161 0.000757846 -0.000974348 14 1 0.000207212 -0.000162126 -0.000052302 15 1 0.000055150 0.000042337 -0.000118382 16 1 -0.000204297 0.000146559 0.000065035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149304 RMS 0.000895848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886514 RMS 0.000340627 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00283 0.00944 0.01889 0.03013 Eigenvalues --- 0.03111 0.03651 0.03670 0.05801 0.06333 Eigenvalues --- 0.06822 0.06993 0.11071 0.12648 0.13105 Eigenvalues --- 0.14456 0.14885 0.14990 0.15660 0.15907 Eigenvalues --- 0.16008 0.16184 0.17925 0.20008 0.23015 Eigenvalues --- 0.24519 0.31539 0.32058 0.33505 0.33896 Eigenvalues --- 0.34181 0.34405 0.34758 0.34872 0.35002 Eigenvalues --- 0.35532 0.35609 0.36183 0.38345 0.58187 Eigenvalues --- 0.592321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.35896536D-04 EMin= 2.66885091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05026744 RMS(Int)= 0.00079018 Iteration 2 RMS(Cart)= 0.00119547 RMS(Int)= 0.00013567 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013567 Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00001440 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00001577 Iteration 5 RMS(Cart)= 0.00000291 RMS(Int)= 0.00001668 Iteration 6 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001727 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001763 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51640 -0.00045 0.00000 -0.00113 -0.00113 2.51527 R2 2.04889 0.00003 0.00000 0.00022 0.00022 2.04911 R3 2.04836 -0.00003 0.00000 0.00010 0.00010 2.04845 R4 2.83255 0.00003 0.00000 -0.00015 -0.00015 2.83240 R5 2.84808 0.00011 0.00000 0.00018 0.00018 2.84825 R6 2.51638 -0.00044 0.00000 -0.00124 -0.00124 2.51515 R7 2.84813 0.00010 0.00000 -0.00047 -0.00047 2.84766 R8 2.04838 -0.00003 0.00000 -0.00016 -0.00016 2.04822 R9 2.04889 0.00003 0.00000 0.00025 0.00025 2.04914 R10 2.06715 -0.00006 0.00000 0.00011 0.00011 2.06726 R11 2.06878 0.00009 0.00000 -0.00002 -0.00002 2.06876 R12 2.06199 -0.00002 0.00000 0.00010 0.00010 2.06209 R13 2.06875 0.00010 0.00000 0.00032 0.00032 2.06907 R14 2.06198 -0.00001 0.00000 0.00004 0.00004 2.06202 R15 2.06714 -0.00006 0.00000 0.00027 0.00027 2.06741 A1 2.11860 -0.00005 0.00000 0.00065 0.00065 2.11925 A2 2.12470 -0.00006 0.00000 -0.00219 -0.00219 2.12250 A3 2.03986 0.00011 0.00000 0.00154 0.00154 2.04139 A4 2.11856 -0.00036 0.00000 0.00035 -0.00007 2.11849 A5 2.13562 0.00032 0.00000 0.00388 0.00345 2.13907 A6 2.02870 0.00006 0.00000 -0.00298 -0.00340 2.02530 A7 2.11841 -0.00033 0.00000 0.00211 0.00168 2.12009 A8 2.02886 0.00003 0.00000 -0.00508 -0.00551 2.02336 A9 2.13560 0.00032 0.00000 0.00423 0.00380 2.13940 A10 2.12467 -0.00006 0.00000 -0.00172 -0.00172 2.12295 A11 2.11871 -0.00006 0.00000 0.00002 0.00002 2.11872 A12 2.03977 0.00012 0.00000 0.00170 0.00170 2.04147 A13 1.93169 -0.00045 0.00000 -0.00188 -0.00188 1.92981 A14 1.93585 0.00041 0.00000 0.00117 0.00117 1.93702 A15 1.94577 0.00005 0.00000 0.00012 0.00012 1.94589 A16 1.85834 0.00002 0.00000 0.00057 0.00057 1.85891 A17 1.89583 0.00016 0.00000 0.00089 0.00089 1.89673 A18 1.89361 -0.00020 0.00000 -0.00084 -0.00084 1.89277 A19 1.93582 0.00041 0.00000 0.00088 0.00088 1.93670 A20 1.94568 0.00006 0.00000 0.00127 0.00127 1.94695 A21 1.93164 -0.00044 0.00000 -0.00201 -0.00201 1.92963 A22 1.89366 -0.00020 0.00000 -0.00082 -0.00082 1.89284 A23 1.85847 0.00001 0.00000 -0.00072 -0.00072 1.85775 A24 1.89584 0.00015 0.00000 0.00134 0.00134 1.89718 D1 3.13174 0.00063 0.00000 0.03356 0.03363 -3.11782 D2 0.01776 -0.00028 0.00000 -0.02246 -0.02253 -0.00477 D3 -0.00062 0.00034 0.00000 0.03382 0.03389 0.03327 D4 -3.11460 -0.00056 0.00000 -0.02220 -0.02226 -3.13686 D5 -1.78024 -0.00089 0.00000 0.00000 0.00000 -1.78023 D6 1.33533 -0.00003 0.00000 0.05355 0.05347 1.38880 D7 1.33535 -0.00003 0.00000 0.05285 0.05278 1.38813 D8 -1.83227 0.00083 0.00000 0.10640 0.10625 -1.72602 D9 2.06838 0.00036 0.00000 0.01564 0.01566 2.08404 D10 -2.15613 0.00037 0.00000 0.01589 0.01591 -2.14022 D11 -0.04386 0.00044 0.00000 0.01571 0.01573 -0.02813 D12 -1.04693 -0.00049 0.00000 -0.03772 -0.03774 -1.08468 D13 1.01174 -0.00049 0.00000 -0.03747 -0.03749 0.97425 D14 3.12402 -0.00042 0.00000 -0.03765 -0.03767 3.08634 D15 -0.00051 0.00034 0.00000 0.03340 0.03350 0.03299 D16 3.13179 0.00063 0.00000 0.03248 0.03259 -3.11881 D17 -3.11446 -0.00057 0.00000 -0.02332 -0.02342 -3.13788 D18 0.01783 -0.00028 0.00000 -0.02423 -0.02434 -0.00650 D19 1.01144 -0.00049 0.00000 -0.03564 -0.03564 0.97580 D20 3.12370 -0.00042 0.00000 -0.03522 -0.03521 3.08848 D21 -1.04734 -0.00049 0.00000 -0.03403 -0.03403 -1.08137 D22 -2.15646 0.00037 0.00000 0.01845 0.01844 -2.13802 D23 -0.04421 0.00044 0.00000 0.01887 0.01887 -0.02534 D24 2.06794 0.00037 0.00000 0.02006 0.02005 2.08799 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.114360 0.001800 NO RMS Displacement 0.050431 0.001200 NO Predicted change in Energy=-1.734424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131000 -0.997702 1.984733 2 6 0 -0.229330 -0.060946 1.699948 3 6 0 1.042603 0.061867 2.483289 4 6 0 1.196207 0.998187 3.416649 5 1 0 0.398234 1.687612 3.667057 6 1 0 2.124424 1.099192 3.968054 7 1 0 -2.041331 -1.101084 1.404730 8 1 0 -0.993855 -1.685807 2.811017 9 6 0 -0.401006 0.910404 0.560320 10 1 0 -0.421377 1.939122 0.931862 11 1 0 0.440041 0.848381 -0.137713 12 1 0 -1.322759 0.720019 0.008178 13 6 0 2.135715 -0.910283 2.121577 14 1 0 2.380182 -0.846264 1.056234 15 1 0 3.044355 -0.723732 2.696238 16 1 0 1.810682 -1.938966 2.303412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331023 0.000000 3 C 2.468967 1.498840 0.000000 4 C 3.383763 2.470018 1.330959 0.000000 5 H 3.518477 2.705700 2.111768 1.083869 0.000000 6 H 4.350668 3.468485 2.109717 1.084359 1.848397 7 H 1.084340 2.110068 3.467909 4.351599 4.341246 8 H 1.083994 2.111669 2.703504 3.516673 3.748422 9 C 2.490525 1.507231 2.549869 3.273746 3.300704 10 H 3.199537 2.151072 2.841522 3.110643 2.866410 11 H 3.221951 2.156833 2.802023 3.636993 3.896451 12 H 2.625664 2.160458 3.486299 4.247381 4.157577 13 C 3.270748 2.548055 1.506919 2.490411 3.486604 14 H 3.635029 2.800115 2.156456 3.221080 4.143071 15 H 4.244395 3.485527 2.160908 2.626718 3.709316 16 H 3.105000 2.837742 2.150729 3.200585 4.123906 6 7 8 9 10 6 H 0.000000 7 H 5.363334 0.000000 8 H 4.338043 1.848445 0.000000 9 C 4.245714 2.729428 3.486749 0.000000 10 H 4.050314 3.477169 4.122992 1.093946 0.000000 11 H 4.444927 3.512371 4.144053 1.094741 1.753781 12 H 5.263788 2.404812 3.708381 1.091209 1.775358 13 C 2.729028 4.242404 3.297116 3.491042 4.009146 14 H 3.511254 4.442540 3.894640 3.326682 3.952540 15 H 2.405585 5.260665 4.152819 4.370704 4.713291 16 H 3.478486 4.043227 2.861325 4.006100 4.680043 11 12 13 14 15 11 H 0.000000 12 H 1.773478 0.000000 13 C 3.327552 4.368682 0.000000 14 H 2.839273 4.154929 1.094906 0.000000 15 H 4.157555 5.327455 1.091175 1.773627 0.000000 16 H 3.950575 4.707096 1.094028 1.753220 1.775684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7393682 2.6783209 2.4499727 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3950229726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.35D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.009453 0.003542 0.016079 Rot= 1.000000 -0.000297 0.000019 0.000540 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694266624 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263105 0.000119516 0.000300810 2 6 0.000246569 -0.000364074 -0.000059841 3 6 -0.000042620 0.000461055 -0.000534761 4 6 -0.000119950 -0.000175457 0.000411617 5 1 0.000034954 0.000060693 -0.000035086 6 1 -0.000028745 -0.000030392 0.000070248 7 1 -0.000065420 0.000068519 0.000056926 8 1 -0.000011662 -0.000027629 -0.000117793 9 6 0.000028668 -0.000102865 -0.000050939 10 1 -0.000012493 -0.000009825 0.000008411 11 1 -0.000027513 0.000034007 -0.000031834 12 1 0.000040155 0.000009934 0.000004808 13 6 0.000136450 -0.000131386 -0.000197784 14 1 0.000057075 0.000021452 0.000091927 15 1 -0.000024776 0.000015536 -0.000006513 16 1 0.000052411 0.000050916 0.000089805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534761 RMS 0.000161125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342812 RMS 0.000104786 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 44 out of 61 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= -1.66D-04 DEPred=-1.73D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 9.6547D-01 5.4834D-01 Trust test= 9.56D-01 RLast= 1.83D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00283 0.00996 0.01892 0.03013 Eigenvalues --- 0.03127 0.03652 0.03676 0.05798 0.06342 Eigenvalues --- 0.06820 0.06998 0.11073 0.12645 0.13099 Eigenvalues --- 0.14414 0.14877 0.15003 0.15657 0.15904 Eigenvalues --- 0.16008 0.16185 0.17922 0.20043 0.22997 Eigenvalues --- 0.24534 0.31512 0.32076 0.33509 0.33898 Eigenvalues --- 0.34184 0.34405 0.34757 0.34869 0.35010 Eigenvalues --- 0.35533 0.35609 0.36186 0.38398 0.58198 Eigenvalues --- 0.593371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.77237410D-06 EMin= 2.66738481D-03 Quartic linear search produced a step of -0.02433. Iteration 1 RMS(Cart)= 0.00229577 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51527 0.00017 0.00003 0.00021 0.00024 2.51551 R2 2.04911 0.00002 -0.00001 0.00006 0.00005 2.04916 R3 2.04845 -0.00007 -0.00000 -0.00015 -0.00016 2.04829 R4 2.83240 0.00002 0.00000 -0.00027 -0.00027 2.83213 R5 2.84825 0.00001 -0.00000 0.00009 0.00009 2.84834 R6 2.51515 0.00020 0.00003 0.00033 0.00036 2.51551 R7 2.84766 0.00019 0.00001 0.00049 0.00051 2.84817 R8 2.04822 0.00000 0.00000 -0.00001 -0.00001 2.04821 R9 2.04914 0.00001 -0.00001 0.00004 0.00004 2.04918 R10 2.06726 -0.00001 -0.00000 0.00004 0.00004 2.06729 R11 2.06876 -0.00000 0.00000 -0.00005 -0.00005 2.06871 R12 2.06209 -0.00004 -0.00000 -0.00009 -0.00009 2.06199 R13 2.06907 -0.00008 -0.00001 -0.00026 -0.00026 2.06881 R14 2.06202 -0.00002 -0.00000 -0.00000 -0.00000 2.06202 R15 2.06741 -0.00005 -0.00001 -0.00008 -0.00009 2.06733 A1 2.11925 -0.00004 -0.00002 -0.00027 -0.00029 2.11896 A2 2.12250 0.00007 0.00005 0.00043 0.00049 2.12299 A3 2.04139 -0.00003 -0.00004 -0.00017 -0.00020 2.04119 A4 2.11849 0.00017 0.00000 0.00035 0.00036 2.11885 A5 2.13907 -0.00012 -0.00008 -0.00043 -0.00050 2.13857 A6 2.02530 -0.00004 0.00008 0.00006 0.00015 2.02545 A7 2.12009 -0.00011 -0.00004 -0.00049 -0.00052 2.11957 A8 2.02336 0.00029 0.00013 0.00111 0.00126 2.02461 A9 2.13940 -0.00017 -0.00009 -0.00063 -0.00071 2.13869 A10 2.12295 0.00002 0.00004 0.00018 0.00022 2.12317 A11 2.11872 0.00002 -0.00000 -0.00001 -0.00001 2.11871 A12 2.04147 -0.00003 -0.00004 -0.00016 -0.00020 2.04127 A13 1.92981 -0.00003 0.00005 -0.00012 -0.00008 1.92973 A14 1.93702 0.00008 -0.00003 0.00047 0.00044 1.93746 A15 1.94589 0.00000 -0.00000 0.00000 -0.00000 1.94588 A16 1.85891 -0.00002 -0.00001 -0.00004 -0.00006 1.85885 A17 1.89673 -0.00000 -0.00002 -0.00012 -0.00014 1.89658 A18 1.89277 -0.00004 0.00002 -0.00019 -0.00017 1.89260 A19 1.93670 0.00008 -0.00002 0.00063 0.00061 1.93731 A20 1.94695 -0.00007 -0.00003 -0.00072 -0.00075 1.94620 A21 1.92963 0.00001 0.00005 0.00024 0.00028 1.92992 A22 1.89284 -0.00003 0.00002 -0.00037 -0.00035 1.89248 A23 1.85775 0.00005 0.00002 0.00081 0.00082 1.85857 A24 1.89718 -0.00002 -0.00003 -0.00054 -0.00057 1.89661 D1 -3.11782 -0.00016 -0.00082 -0.00212 -0.00294 -3.12076 D2 -0.00477 -0.00003 0.00055 -0.00289 -0.00234 -0.00710 D3 0.03327 -0.00014 -0.00082 -0.00172 -0.00254 0.03073 D4 -3.13686 -0.00001 0.00054 -0.00248 -0.00194 -3.13880 D5 -1.78023 0.00034 -0.00000 0.00000 -0.00000 -1.78024 D6 1.38880 0.00022 -0.00130 0.00012 -0.00118 1.38762 D7 1.38813 0.00022 -0.00128 0.00072 -0.00056 1.38757 D8 -1.72602 0.00009 -0.00258 0.00085 -0.00173 -1.72775 D9 2.08404 -0.00008 -0.00038 -0.00093 -0.00131 2.08272 D10 -2.14022 -0.00007 -0.00039 -0.00077 -0.00116 -2.14138 D11 -0.02813 -0.00006 -0.00038 -0.00069 -0.00108 -0.02920 D12 -1.08468 0.00005 0.00092 -0.00165 -0.00074 -1.08541 D13 0.97425 0.00006 0.00091 -0.00149 -0.00058 0.97367 D14 3.08634 0.00007 0.00092 -0.00141 -0.00050 3.08585 D15 0.03299 -0.00014 -0.00081 -0.00173 -0.00255 0.03045 D16 -3.11881 -0.00014 -0.00079 -0.00153 -0.00232 -3.12113 D17 -3.13788 0.00001 0.00057 -0.00184 -0.00126 -3.13915 D18 -0.00650 0.00000 0.00059 -0.00163 -0.00104 -0.00754 D19 0.97580 0.00010 0.00087 -0.00248 -0.00161 0.97419 D20 3.08848 0.00006 0.00086 -0.00301 -0.00216 3.08632 D21 -1.08137 -0.00001 0.00083 -0.00402 -0.00320 -1.08457 D22 -2.13802 -0.00003 -0.00045 -0.00236 -0.00281 -2.14082 D23 -0.02534 -0.00007 -0.00046 -0.00289 -0.00335 -0.02869 D24 2.08799 -0.00014 -0.00049 -0.00390 -0.00439 2.08360 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.008635 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-1.491021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131167 -0.997770 1.983964 2 6 0 -0.229204 -0.061039 1.699425 3 6 0 1.042913 0.061497 2.482238 4 6 0 1.196291 0.997920 3.415805 5 1 0 0.399036 1.688666 3.664845 6 1 0 2.123790 1.097802 3.968659 7 1 0 -2.042815 -1.098687 1.405544 8 1 0 -0.993447 -1.687950 2.808310 9 6 0 -0.401824 0.911061 0.560517 10 1 0 -0.423094 1.939463 0.932937 11 1 0 0.438946 0.850567 -0.137945 12 1 0 -1.323513 0.720424 0.008449 13 6 0 2.136601 -0.911031 2.122173 14 1 0 2.380912 -0.849839 1.056771 15 1 0 3.045233 -0.721640 2.695914 16 1 0 1.813129 -1.939446 2.307981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331151 0.000000 3 C 2.469199 1.498697 0.000000 4 C 3.383786 2.469695 1.331150 0.000000 5 H 3.519065 2.705370 2.112064 1.083866 0.000000 6 H 4.350308 3.468273 2.109899 1.084380 1.848297 7 H 1.084369 2.110039 3.467998 4.350715 4.340093 8 H 1.083911 2.111997 2.704376 3.518224 3.751559 9 C 2.490337 1.507278 2.549909 3.273253 3.298923 10 H 3.198962 2.151071 2.841877 3.110233 2.863934 11 H 3.222436 2.157169 2.802278 3.636540 3.894253 12 H 2.625232 2.160461 3.486228 4.246939 4.156187 13 C 3.271839 2.549164 1.507187 2.490334 3.486745 14 H 3.635418 2.801413 2.157019 3.222202 4.144139 15 H 4.245637 3.485875 2.160613 2.625589 3.708202 16 H 3.108153 2.840754 2.151133 3.199357 4.123583 6 7 8 9 10 6 H 0.000000 7 H 5.362343 0.000000 8 H 4.338663 1.848285 0.000000 9 C 4.246061 2.728738 3.486754 0.000000 10 H 4.051003 3.475228 4.123161 1.093965 0.000000 11 H 4.445674 3.512988 4.144422 1.094715 1.753738 12 H 5.263988 2.403838 3.707888 1.091161 1.775243 13 C 2.728568 4.244560 3.297209 3.493192 4.011438 14 H 3.512621 4.444426 3.893150 3.330264 3.957018 15 H 2.404019 5.262647 4.154194 4.371251 4.713688 16 H 3.475520 4.048404 2.861896 4.010616 4.683736 11 12 13 14 15 11 H 0.000000 12 H 1.773310 0.000000 13 C 3.330674 4.370567 0.000000 14 H 2.844285 4.157820 1.094767 0.000000 15 H 4.158765 5.328035 1.091174 1.773287 0.000000 16 H 3.956654 4.711823 1.093983 1.753611 1.775282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7402666 2.6777992 2.4484330 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3763102275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.34D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000034 0.000052 -0.000480 Rot= 1.000000 -0.000029 -0.000007 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694268332 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198730 0.000226002 0.000236806 2 6 0.000162704 -0.000457845 -0.000191354 3 6 0.000102756 0.000478443 -0.000325884 4 6 -0.000109040 -0.000261714 0.000266909 5 1 -0.000005237 0.000004379 0.000000129 6 1 -0.000013093 0.000005136 0.000006243 7 1 -0.000002783 0.000008602 0.000007529 8 1 -0.000008959 0.000007822 -0.000020525 9 6 -0.000008910 -0.000008404 0.000016615 10 1 -0.000001021 -0.000001530 -0.000006213 11 1 0.000000961 -0.000002267 -0.000005222 12 1 0.000007597 0.000001070 -0.000001387 13 6 0.000077893 -0.000040259 -0.000020795 14 1 0.000002550 0.000014543 0.000018578 15 1 -0.000012547 0.000007805 0.000000499 16 1 0.000005860 0.000018216 0.000018073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478443 RMS 0.000139029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328093 RMS 0.000070827 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 44 out of 61 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= -1.71D-06 DEPred=-1.49D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 9.6547D-01 3.1617D-02 Trust test= 1.15D+00 RLast= 1.05D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00283 0.01007 0.01892 0.02999 Eigenvalues --- 0.03139 0.03652 0.03666 0.05815 0.06222 Eigenvalues --- 0.06800 0.06900 0.11056 0.12649 0.13121 Eigenvalues --- 0.14511 0.14690 0.14886 0.15606 0.15898 Eigenvalues --- 0.16006 0.16182 0.17943 0.19330 0.22552 Eigenvalues --- 0.23959 0.30934 0.31590 0.33502 0.33895 Eigenvalues --- 0.34148 0.34405 0.34748 0.34855 0.34993 Eigenvalues --- 0.35539 0.35609 0.36050 0.37884 0.58318 Eigenvalues --- 0.592911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.95320113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06852 -0.06852 Iteration 1 RMS(Cart)= 0.00054092 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51551 0.00002 0.00002 0.00001 0.00003 2.51554 R2 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R3 2.04829 -0.00002 -0.00001 -0.00005 -0.00006 2.04824 R4 2.83213 0.00004 -0.00002 0.00004 0.00002 2.83215 R5 2.84834 -0.00001 0.00001 0.00000 0.00001 2.84835 R6 2.51551 -0.00000 0.00002 0.00000 0.00003 2.51554 R7 2.84817 0.00005 0.00003 0.00015 0.00019 2.84836 R8 2.04821 0.00001 -0.00000 0.00002 0.00002 2.04823 R9 2.04918 -0.00001 0.00000 -0.00002 -0.00002 2.04916 R10 2.06729 -0.00000 0.00000 -0.00001 -0.00001 2.06729 R11 2.06871 0.00000 -0.00000 0.00002 0.00002 2.06873 R12 2.06199 -0.00001 -0.00001 -0.00002 -0.00003 2.06197 R13 2.06881 -0.00002 -0.00002 -0.00005 -0.00007 2.06874 R14 2.06202 -0.00001 -0.00000 -0.00002 -0.00002 2.06200 R15 2.06733 -0.00001 -0.00001 -0.00004 -0.00005 2.06728 A1 2.11896 -0.00001 -0.00002 -0.00007 -0.00009 2.11887 A2 2.12299 0.00001 0.00003 0.00010 0.00013 2.12312 A3 2.04119 -0.00000 -0.00001 -0.00003 -0.00004 2.04115 A4 2.11885 0.00008 0.00002 0.00027 0.00029 2.11914 A5 2.13857 -0.00004 -0.00003 -0.00014 -0.00017 2.13840 A6 2.02545 -0.00004 0.00001 -0.00014 -0.00013 2.02533 A7 2.11957 -0.00005 -0.00004 -0.00023 -0.00027 2.11930 A8 2.02461 0.00011 0.00009 0.00048 0.00057 2.02518 A9 2.13869 -0.00006 -0.00005 -0.00026 -0.00031 2.13838 A10 2.12317 -0.00001 0.00001 -0.00006 -0.00005 2.12312 A11 2.11871 0.00002 -0.00000 0.00012 0.00012 2.11883 A12 2.04127 -0.00001 -0.00001 -0.00006 -0.00007 2.04119 A13 1.92973 0.00001 -0.00001 0.00013 0.00012 1.92986 A14 1.93746 -0.00000 0.00003 -0.00007 -0.00004 1.93742 A15 1.94588 0.00000 -0.00000 0.00002 0.00002 1.94591 A16 1.85885 -0.00000 -0.00000 -0.00002 -0.00003 1.85882 A17 1.89658 -0.00000 -0.00001 -0.00000 -0.00001 1.89657 A18 1.89260 -0.00001 -0.00001 -0.00006 -0.00007 1.89253 A19 1.93731 -0.00000 0.00004 0.00001 0.00005 1.93736 A20 1.94620 -0.00002 -0.00005 -0.00023 -0.00028 1.94592 A21 1.92992 -0.00000 0.00002 0.00000 0.00002 1.92994 A22 1.89248 0.00000 -0.00002 0.00002 -0.00001 1.89247 A23 1.85857 0.00002 0.00006 0.00025 0.00030 1.85887 A24 1.89661 0.00000 -0.00004 -0.00003 -0.00007 1.89654 D1 -3.12076 -0.00007 -0.00020 -0.00013 -0.00033 -3.12109 D2 -0.00710 0.00005 -0.00016 -0.00040 -0.00056 -0.00766 D3 0.03073 -0.00006 -0.00017 0.00009 -0.00008 0.03065 D4 -3.13880 0.00006 -0.00013 -0.00018 -0.00031 -3.13911 D5 -1.78024 0.00033 -0.00000 0.00000 0.00000 -1.78024 D6 1.38762 0.00022 -0.00008 0.00024 0.00016 1.38778 D7 1.38757 0.00021 -0.00004 0.00025 0.00021 1.38779 D8 -1.72775 0.00010 -0.00012 0.00049 0.00037 -1.72738 D9 2.08272 -0.00006 -0.00009 0.00036 0.00027 2.08299 D10 -2.14138 -0.00006 -0.00008 0.00036 0.00028 -2.14109 D11 -0.02920 -0.00006 -0.00007 0.00025 0.00018 -0.02902 D12 -1.08541 0.00006 -0.00005 0.00011 0.00006 -1.08535 D13 0.97367 0.00006 -0.00004 0.00012 0.00008 0.97375 D14 3.08585 0.00006 -0.00003 0.00001 -0.00003 3.08582 D15 0.03045 -0.00006 -0.00017 0.00017 -0.00000 0.03044 D16 -3.12113 -0.00007 -0.00016 0.00003 -0.00013 -3.12126 D17 -3.13915 0.00006 -0.00009 -0.00007 -0.00016 -3.13931 D18 -0.00754 0.00006 -0.00007 -0.00022 -0.00029 -0.00783 D19 0.97419 0.00006 -0.00011 0.00004 -0.00007 0.97412 D20 3.08632 0.00006 -0.00015 -0.00009 -0.00023 3.08609 D21 -1.08457 0.00004 -0.00022 -0.00027 -0.00049 -1.08506 D22 -2.14082 -0.00005 -0.00019 0.00029 0.00009 -2.14073 D23 -0.02869 -0.00006 -0.00023 0.00016 -0.00007 -0.02876 D24 2.08360 -0.00007 -0.00030 -0.00003 -0.00033 2.08328 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001925 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-9.762449D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131644 -0.997662 1.983933 2 6 0 -0.229406 -0.061127 1.699554 3 6 0 1.042912 0.061207 2.482094 4 6 0 1.196277 0.997666 3.415648 5 1 0 0.398947 1.688342 3.664690 6 1 0 2.123701 1.097648 3.968591 7 1 0 -2.043462 -1.097913 1.405665 8 1 0 -0.994186 -1.688152 2.808025 9 6 0 -0.401881 0.910979 0.560622 10 1 0 -0.422752 1.939449 0.932867 11 1 0 0.438771 0.850114 -0.137966 12 1 0 -1.323667 0.720598 0.008654 13 6 0 2.137067 -0.910987 2.122130 14 1 0 2.381474 -0.849780 1.056790 15 1 0 3.045487 -0.720904 2.695956 16 1 0 1.814148 -1.939477 2.308335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331166 0.000000 3 C 2.469426 1.498709 0.000000 4 C 3.383838 2.469533 1.331165 0.000000 5 H 3.518845 2.705038 2.112059 1.083877 0.000000 6 H 4.350456 3.468199 2.109974 1.084371 1.848257 7 H 1.084368 2.109998 3.468135 4.350562 4.339558 8 H 1.083881 2.112062 2.704858 3.518658 3.751720 9 C 2.490237 1.507284 2.549822 3.273040 3.298614 10 H 3.199045 2.151161 2.841842 3.110049 2.863756 11 H 3.222257 2.157151 2.802155 3.636448 3.894150 12 H 2.625075 2.160473 3.486172 4.246703 4.155782 13 C 3.272779 2.549712 1.507286 2.490228 3.486698 14 H 3.636408 2.802109 2.157113 3.222105 4.144106 15 H 4.246410 3.486122 2.160496 2.625076 3.707706 16 H 3.109653 2.841641 2.151216 3.199175 4.123537 6 7 8 9 10 6 H 0.000000 7 H 5.362306 0.000000 8 H 4.339218 1.848236 0.000000 9 C 4.245900 2.728467 3.486707 0.000000 10 H 4.050762 3.475025 4.123377 1.093962 0.000000 11 H 4.445680 3.512703 4.144276 1.094726 1.753726 12 H 5.263802 2.403482 3.707710 1.091147 1.775222 13 C 2.728408 4.245596 3.298361 3.493440 4.011484 14 H 3.512479 4.445598 3.894197 3.330694 3.957125 15 H 2.403419 5.263495 4.155368 4.371160 4.713241 16 H 3.475112 4.050209 2.863493 4.011282 4.684196 11 12 13 14 15 11 H 0.000000 12 H 1.773262 0.000000 13 C 3.330724 4.370987 0.000000 14 H 2.844499 4.158455 1.094728 0.000000 15 H 4.158627 5.328135 1.091162 1.773241 0.000000 16 H 3.957002 4.712792 1.093956 1.753757 1.775209 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7406703 2.6772397 2.4482376 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3707175082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.33D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000154 -0.000046 -0.000007 Rot= 1.000000 -0.000008 -0.000013 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) = -234.694268442 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187861 0.000252889 0.000244965 2 6 0.000188198 -0.000494495 -0.000238182 3 6 0.000133864 0.000488799 -0.000289646 4 6 -0.000138352 -0.000257462 0.000273315 5 1 -0.000003158 -0.000000821 0.000002357 6 1 -0.000001805 0.000004449 -0.000002262 7 1 0.000003254 -0.000000214 0.000000145 8 1 0.000000068 0.000002312 -0.000000531 9 6 0.000000444 0.000004046 0.000006409 10 1 0.000000041 -0.000001822 0.000000665 11 1 -0.000000996 -0.000001874 0.000000056 12 1 -0.000002153 -0.000001702 -0.000002209 13 6 0.000014388 0.000000857 0.000007971 14 1 -0.000002062 0.000001026 -0.000000976 15 1 -0.000003555 0.000003589 -0.000001034 16 1 -0.000000316 0.000000423 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494495 RMS 0.000144138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332117 RMS 0.000067514 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 44 out of 61 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= -1.10D-07 DEPred=-9.76D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.55D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00268 0.00281 0.00995 0.01896 0.02975 Eigenvalues --- 0.03298 0.03653 0.03677 0.05824 0.06315 Eigenvalues --- 0.06793 0.06938 0.11058 0.12649 0.13125 Eigenvalues --- 0.14355 0.14551 0.14892 0.15426 0.15893 Eigenvalues --- 0.16001 0.16189 0.17949 0.18927 0.21448 Eigenvalues --- 0.23810 0.30169 0.31671 0.33496 0.33852 Eigenvalues --- 0.34153 0.34406 0.34772 0.34803 0.34913 Eigenvalues --- 0.35535 0.35610 0.35949 0.37339 0.58291 Eigenvalues --- 0.594101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.58646160D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18683 -0.18931 0.00247 Iteration 1 RMS(Cart)= 0.00014948 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51554 -0.00000 0.00000 -0.00001 -0.00001 2.51553 R2 2.04916 -0.00000 -0.00000 -0.00001 -0.00001 2.04915 R3 2.04824 -0.00000 -0.00001 0.00000 -0.00001 2.04823 R4 2.83215 0.00001 0.00000 0.00002 0.00002 2.83217 R5 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84836 R6 2.51554 -0.00000 0.00000 -0.00001 -0.00000 2.51553 R7 2.84836 0.00000 0.00003 -0.00001 0.00002 2.84838 R8 2.04823 0.00000 0.00000 0.00000 0.00001 2.04824 R9 2.04916 -0.00000 -0.00000 -0.00000 -0.00001 2.04916 R10 2.06729 -0.00000 -0.00000 -0.00001 -0.00001 2.06728 R11 2.06873 -0.00000 0.00000 -0.00000 0.00000 2.06874 R12 2.06197 0.00000 -0.00000 0.00001 0.00001 2.06198 R13 2.06874 0.00000 -0.00001 0.00001 -0.00001 2.06873 R14 2.06200 -0.00000 -0.00000 -0.00001 -0.00001 2.06198 R15 2.06728 0.00000 -0.00001 0.00001 0.00000 2.06728 A1 2.11887 -0.00000 -0.00002 0.00000 -0.00002 2.11886 A2 2.12312 0.00000 0.00002 -0.00002 0.00001 2.12313 A3 2.04115 0.00000 -0.00001 0.00002 0.00001 2.04116 A4 2.11914 0.00002 0.00005 0.00005 0.00011 2.11925 A5 2.13840 -0.00000 -0.00003 -0.00000 -0.00004 2.13836 A6 2.02533 -0.00002 -0.00002 -0.00005 -0.00007 2.02525 A7 2.11930 -0.00001 -0.00005 0.00002 -0.00003 2.11927 A8 2.02518 0.00001 0.00010 -0.00003 0.00008 2.02526 A9 2.13838 -0.00000 -0.00006 0.00001 -0.00005 2.13833 A10 2.12312 -0.00000 -0.00001 -0.00000 -0.00001 2.12311 A11 2.11883 0.00000 0.00002 0.00001 0.00003 2.11886 A12 2.04119 -0.00000 -0.00001 -0.00000 -0.00002 2.04118 A13 1.92986 -0.00000 0.00002 -0.00002 0.00000 1.92986 A14 1.93742 -0.00000 -0.00001 -0.00001 -0.00002 1.93740 A15 1.94591 0.00000 0.00000 0.00001 0.00001 1.94592 A16 1.85882 0.00000 -0.00000 0.00001 0.00001 1.85883 A17 1.89657 0.00000 -0.00000 0.00002 0.00002 1.89659 A18 1.89253 -0.00000 -0.00001 -0.00001 -0.00002 1.89251 A19 1.93736 -0.00000 0.00001 -0.00001 -0.00000 1.93736 A20 1.94592 -0.00000 -0.00005 0.00001 -0.00004 1.94588 A21 1.92994 -0.00000 0.00000 -0.00002 -0.00001 1.92993 A22 1.89247 0.00000 -0.00000 0.00002 0.00002 1.89250 A23 1.85887 0.00000 0.00005 -0.00004 0.00001 1.85889 A24 1.89654 0.00000 -0.00001 0.00003 0.00002 1.89656 D1 -3.12109 -0.00006 -0.00006 0.00003 -0.00002 -3.12111 D2 -0.00766 0.00006 -0.00010 0.00007 -0.00002 -0.00769 D3 0.03065 -0.00006 -0.00001 0.00003 0.00002 0.03066 D4 -3.13911 0.00006 -0.00005 0.00007 0.00002 -3.13909 D5 -1.78024 0.00033 0.00000 0.00000 0.00000 -1.78024 D6 1.38778 0.00022 0.00003 0.00005 0.00009 1.38787 D7 1.38779 0.00021 0.00004 -0.00004 0.00000 1.38779 D8 -1.72738 0.00010 0.00007 0.00001 0.00009 -1.72729 D9 2.08299 -0.00006 0.00005 0.00007 0.00013 2.08312 D10 -2.14109 -0.00006 0.00006 0.00007 0.00012 -2.14097 D11 -0.02902 -0.00006 0.00004 0.00006 0.00009 -0.02893 D12 -1.08535 0.00006 0.00001 0.00011 0.00013 -1.08523 D13 0.97375 0.00006 0.00002 0.00011 0.00013 0.97387 D14 3.08582 0.00006 -0.00000 0.00010 0.00010 3.08591 D15 0.03044 -0.00006 0.00001 0.00012 0.00012 0.03057 D16 -3.12126 -0.00006 -0.00002 0.00015 0.00013 -3.12114 D17 -3.13931 0.00006 -0.00003 0.00006 0.00003 -3.13927 D18 -0.00783 0.00006 -0.00005 0.00009 0.00004 -0.00779 D19 0.97412 0.00006 -0.00001 -0.00015 -0.00016 0.97396 D20 3.08609 0.00006 -0.00004 -0.00012 -0.00016 3.08593 D21 -1.08506 0.00006 -0.00008 -0.00009 -0.00017 -1.08523 D22 -2.14073 -0.00006 0.00002 -0.00010 -0.00007 -2.14080 D23 -0.02876 -0.00006 -0.00001 -0.00007 -0.00008 -0.02884 D24 2.08328 -0.00006 -0.00005 -0.00003 -0.00008 2.08320 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-4.662624D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4987 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5073 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3312 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5073 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,10) 1.094 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0947 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0912 -DE/DX = 0.0 ! ! R15 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6458 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.9493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.418 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.5212 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.427 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.0345 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.5203 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6459 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.4 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.9517 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.5727 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.0058 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4923 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5028 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6657 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4339 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.0024 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4931 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.5773 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.4308 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5057 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6638 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.8253 -DE/DX = -0.0001 ! ! D2 D(7,1,2,9) -0.439 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) 1.7559 -DE/DX = -0.0001 ! ! D4 D(8,1,2,9) -179.8577 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) -102.0 -DE/DX = 0.0003 ! ! D6 D(1,2,3,13) 79.514 -DE/DX = 0.0002 ! ! D7 D(9,2,3,4) 79.5144 -DE/DX = 0.0002 ! ! D8 D(9,2,3,13) -98.9716 -DE/DX = 0.0001 ! ! D9 D(1,2,9,10) 119.3465 -DE/DX = -0.0001 ! ! D10 D(1,2,9,11) -122.6756 -DE/DX = -0.0001 ! ! D11 D(1,2,9,12) -1.663 -DE/DX = -0.0001 ! ! D12 D(3,2,9,10) -62.1861 -DE/DX = 0.0001 ! ! D13 D(3,2,9,11) 55.7917 -DE/DX = 0.0001 ! ! D14 D(3,2,9,12) 176.8043 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 1.7443 -DE/DX = -0.0001 ! ! D16 D(2,3,4,6) -178.8353 -DE/DX = -0.0001 ! ! D17 D(13,3,4,5) -179.8691 -DE/DX = 0.0001 ! ! D18 D(13,3,4,6) -0.4487 -DE/DX = 0.0001 ! ! D19 D(2,3,13,14) 55.8131 -DE/DX = 0.0001 ! ! D20 D(2,3,13,15) 176.82 -DE/DX = 0.0001 ! ! D21 D(2,3,13,16) -62.1692 -DE/DX = 0.0001 ! ! D22 D(4,3,13,14) -122.6548 -DE/DX = -0.0001 ! ! D23 D(4,3,13,15) -1.6478 -DE/DX = -0.0001 ! ! D24 D(4,3,13,16) 119.363 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01872156 RMS(Int)= 0.01033716 Iteration 2 RMS(Cart)= 0.00033112 RMS(Int)= 0.01033649 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.01033649 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033649 Iteration 1 RMS(Cart)= 0.01148670 RMS(Int)= 0.00634531 Iteration 2 RMS(Cart)= 0.00705052 RMS(Int)= 0.00705730 Iteration 3 RMS(Cart)= 0.00432794 RMS(Int)= 0.00806960 Iteration 4 RMS(Cart)= 0.00265680 RMS(Int)= 0.00883645 Iteration 5 RMS(Cart)= 0.00163096 RMS(Int)= 0.00934799 Iteration 6 RMS(Cart)= 0.00100122 RMS(Int)= 0.00967480 Iteration 7 RMS(Cart)= 0.00061463 RMS(Int)= 0.00987973 Iteration 8 RMS(Cart)= 0.00037732 RMS(Int)= 0.01000705 Iteration 9 RMS(Cart)= 0.00023163 RMS(Int)= 0.01008575 Iteration 10 RMS(Cart)= 0.00014219 RMS(Int)= 0.01013427 Iteration 11 RMS(Cart)= 0.00008729 RMS(Int)= 0.01016413 Iteration 12 RMS(Cart)= 0.00005359 RMS(Int)= 0.01018249 Iteration 13 RMS(Cart)= 0.00003290 RMS(Int)= 0.01019377 Iteration 14 RMS(Cart)= 0.00002019 RMS(Int)= 0.01020070 Iteration 15 RMS(Cart)= 0.00001240 RMS(Int)= 0.01020495 Iteration 16 RMS(Cart)= 0.00000761 RMS(Int)= 0.01020757 Iteration 17 RMS(Cart)= 0.00000467 RMS(Int)= 0.01020917 Iteration 18 RMS(Cart)= 0.00000287 RMS(Int)= 0.01021015 Iteration 19 RMS(Cart)= 0.00000176 RMS(Int)= 0.01021076 Iteration 20 RMS(Cart)= 0.00000108 RMS(Int)= 0.01021113 Iteration 21 RMS(Cart)= 0.00000066 RMS(Int)= 0.01021136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147036 -0.966996 2.013396 2 6 0 -0.222726 -0.065376 1.689332 3 6 0 1.049023 0.065327 2.471473 4 6 0 1.176822 0.966960 3.442564 5 1 0 0.364702 1.632802 3.710930 6 1 0 2.097306 1.061862 4.007875 7 1 0 -2.066802 -1.061926 1.446927 8 1 0 -1.020223 -1.632761 2.859314 9 6 0 -0.390401 0.888965 0.534743 10 1 0 -0.389154 1.924217 0.888401 11 1 0 0.441466 0.800574 -0.171440 12 1 0 -1.321315 0.705041 -0.003966 13 6 0 2.155130 -0.888972 2.100205 14 1 0 2.410115 -0.800432 1.039240 15 1 0 3.055840 -0.705023 2.688023 16 1 0 1.839040 -1.924263 2.258570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331272 0.000000 3 C 2.469454 1.498724 0.000000 4 C 3.344103 2.469468 1.331275 0.000000 5 H 3.453393 2.704762 2.112233 1.083931 0.000000 6 H 4.315086 3.468263 2.110097 1.084377 1.848260 7 H 1.084374 2.110092 3.468250 4.315094 4.277789 8 H 1.083928 2.112239 2.704755 3.453366 3.647899 9 C 2.490684 1.507302 2.549754 3.304193 3.348379 10 H 3.193605 2.151202 2.833716 3.145214 2.935965 11 H 3.228181 2.157196 2.809752 3.691809 3.971309 12 H 2.625992 2.160486 3.486479 4.264722 4.183760 13 C 3.304228 2.549769 1.507315 2.490682 3.487035 14 H 3.691889 2.809765 2.157174 3.228103 4.152381 15 H 4.264729 3.486477 2.160473 2.625941 3.708637 16 H 3.145333 2.833791 2.151260 3.193673 4.115305 6 7 8 9 10 6 H 0.000000 7 H 5.329983 0.000000 8 H 4.277752 1.848247 0.000000 9 C 4.275655 2.729171 3.487035 0.000000 10 H 4.081330 3.470375 4.115196 1.093994 0.000000 11 H 4.502971 3.518441 4.152484 1.094765 1.753787 12 H 5.282912 2.404790 3.708686 1.091163 1.775284 13 C 2.729157 4.275674 3.348482 3.477278 3.981945 14 H 3.518349 4.503040 3.971480 3.309301 3.909268 15 H 2.404720 5.282912 4.183817 4.365087 4.692497 16 H 3.470405 4.081420 2.936196 3.981990 4.653280 11 12 13 14 15 11 H 0.000000 12 H 1.773294 0.000000 13 C 3.309318 4.365098 0.000000 14 H 2.811503 4.156718 1.094762 0.000000 15 H 4.156718 5.328656 1.091167 1.773287 0.000000 16 H 3.909335 4.692564 1.093993 1.753821 1.775269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7426707 2.6301118 2.4852926 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3146751368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.18D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001543 -0.000001 -0.002521 Rot= 1.000000 -0.000004 0.000001 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) = -234.694289654 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284816 0.000016002 0.000022308 2 6 -0.001107594 0.002367724 0.001191647 3 6 -0.000555173 -0.002364765 0.001519537 4 6 -0.000153670 -0.000019166 -0.000246291 5 1 0.000048631 0.000019879 -0.000173209 6 1 0.000128802 0.000067682 -0.000150500 7 1 0.000077751 -0.000068790 -0.000183144 8 1 0.000135150 -0.000021309 -0.000123101 9 6 0.000543366 -0.000866871 -0.000868329 10 1 -0.000011140 -0.000149792 0.000205119 11 1 -0.000068686 0.000133015 -0.000197027 12 1 0.000077708 -0.000033147 -0.000087459 13 6 0.000528340 0.000873187 -0.000870358 14 1 0.000204186 -0.000135117 -0.000029932 15 1 0.000043116 0.000032344 -0.000109892 16 1 -0.000175602 0.000149123 0.000100630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367724 RMS 0.000656110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007299 RMS 0.000275877 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00282 0.00994 0.01894 0.02975 Eigenvalues --- 0.03298 0.03653 0.03677 0.05824 0.06315 Eigenvalues --- 0.06793 0.06939 0.11058 0.12650 0.13127 Eigenvalues --- 0.14350 0.14551 0.14894 0.15428 0.15894 Eigenvalues --- 0.16001 0.16188 0.17955 0.18923 0.21461 Eigenvalues --- 0.23814 0.30169 0.31677 0.33496 0.33850 Eigenvalues --- 0.34153 0.34405 0.34771 0.34802 0.34911 Eigenvalues --- 0.35534 0.35610 0.35949 0.37325 0.58290 Eigenvalues --- 0.594081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.04122929D-04 EMin= 2.68324260D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04605269 RMS(Int)= 0.00064877 Iteration 2 RMS(Cart)= 0.00099261 RMS(Int)= 0.00011540 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011540 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000391 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000428 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51574 -0.00037 0.00000 -0.00057 -0.00057 2.51517 R2 2.04917 0.00004 0.00000 0.00023 0.00023 2.04940 R3 2.04833 -0.00007 0.00000 -0.00024 -0.00024 2.04809 R4 2.83218 -0.00004 0.00000 -0.00113 -0.00113 2.83105 R5 2.84839 0.00009 0.00000 0.00027 0.00027 2.84866 R6 2.51574 -0.00037 0.00000 -0.00057 -0.00057 2.51518 R7 2.84841 0.00008 0.00000 0.00044 0.00044 2.84885 R8 2.04833 -0.00007 0.00000 -0.00019 -0.00019 2.04814 R9 2.04918 0.00004 0.00000 0.00023 0.00023 2.04941 R10 2.06735 -0.00008 0.00000 0.00011 0.00011 2.06746 R11 2.06881 0.00006 0.00000 -0.00009 -0.00009 2.06871 R12 2.06200 -0.00002 0.00000 -0.00004 -0.00004 2.06196 R13 2.06880 0.00007 0.00000 -0.00014 -0.00014 2.06866 R14 2.06201 -0.00002 0.00000 -0.00006 -0.00006 2.06194 R15 2.06735 -0.00007 0.00000 0.00007 0.00007 2.06741 A1 2.11886 -0.00005 0.00000 0.00004 0.00004 2.11890 A2 2.12319 -0.00006 0.00000 -0.00139 -0.00139 2.12181 A3 2.04109 0.00012 0.00000 0.00134 0.00134 2.04243 A4 2.11903 -0.00023 0.00000 0.00150 0.00113 2.12017 A5 2.13890 0.00002 0.00000 0.00135 0.00098 2.13988 A6 2.02520 0.00022 0.00000 -0.00238 -0.00275 2.02246 A7 2.11905 -0.00023 0.00000 0.00121 0.00084 2.11989 A8 2.02521 0.00022 0.00000 -0.00207 -0.00244 2.02277 A9 2.13887 0.00002 0.00000 0.00133 0.00096 2.13983 A10 2.12317 -0.00006 0.00000 -0.00146 -0.00146 2.12172 A11 2.11886 -0.00006 0.00000 0.00018 0.00018 2.11904 A12 2.04111 0.00012 0.00000 0.00128 0.00128 2.04238 A13 1.92986 -0.00041 0.00000 -0.00148 -0.00148 1.92837 A14 1.93742 0.00040 0.00000 0.00161 0.00161 1.93903 A15 1.94589 0.00006 0.00000 0.00010 0.00010 1.94599 A16 1.85883 0.00003 0.00000 0.00054 0.00054 1.85937 A17 1.89661 0.00012 0.00000 0.00036 0.00035 1.89696 A18 1.89251 -0.00019 0.00000 -0.00112 -0.00112 1.89139 A19 1.93737 0.00040 0.00000 0.00162 0.00162 1.93899 A20 1.94585 0.00006 0.00000 -0.00015 -0.00015 1.94570 A21 1.92992 -0.00041 0.00000 -0.00148 -0.00148 1.92844 A22 1.89250 -0.00019 0.00000 -0.00111 -0.00111 1.89139 A23 1.85889 0.00003 0.00000 0.00074 0.00074 1.85963 A24 1.89658 0.00012 0.00000 0.00041 0.00041 1.89699 D1 -3.14078 0.00048 0.00000 0.02810 0.02814 -3.11264 D2 0.01199 -0.00015 0.00000 -0.02449 -0.02453 -0.01254 D3 0.01100 0.00019 0.00000 0.02832 0.02836 0.03935 D4 -3.11942 -0.00044 0.00000 -0.02428 -0.02432 3.13945 D5 -1.67552 -0.00018 0.00000 0.00000 0.00000 -1.67551 D6 1.45567 0.00041 0.00000 0.04956 0.04954 1.50520 D7 1.45559 0.00042 0.00000 0.04936 0.04934 1.50493 D8 -1.69641 0.00101 0.00000 0.09892 0.09887 -1.59754 D9 2.06443 0.00023 0.00000 0.01536 0.01534 2.07978 D10 -2.15964 0.00025 0.00000 0.01610 0.01608 -2.14356 D11 -0.04761 0.00032 0.00000 0.01585 0.01584 -0.03177 D12 -1.06654 -0.00037 0.00000 -0.03462 -0.03461 -1.10115 D13 0.99257 -0.00035 0.00000 -0.03388 -0.03387 0.95870 D14 3.10460 -0.00028 0.00000 -0.03412 -0.03411 3.07049 D15 0.01090 0.00019 0.00000 0.02855 0.02858 0.03948 D16 -3.14081 0.00048 0.00000 0.02845 0.02849 -3.11232 D17 -3.11960 -0.00044 0.00000 -0.02426 -0.02429 3.13929 D18 0.01188 -0.00015 0.00000 -0.02435 -0.02438 -0.01250 D19 0.99265 -0.00035 0.00000 -0.03501 -0.03500 0.95765 D20 3.10461 -0.00028 0.00000 -0.03541 -0.03540 3.06921 D21 -1.06654 -0.00037 0.00000 -0.03601 -0.03600 -1.10254 D22 -2.15948 0.00025 0.00000 0.01516 0.01515 -2.14433 D23 -0.04752 0.00032 0.00000 0.01476 0.01475 -0.03276 D24 2.06451 0.00023 0.00000 0.01416 0.01415 2.07866 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.105871 0.001800 NO RMS Displacement 0.046163 0.001200 NO Predicted change in Energy=-1.564037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172944 -0.950314 2.032290 2 6 0 -0.239003 -0.056721 1.714919 3 6 0 1.033495 0.056370 2.497443 4 6 0 1.171345 0.950127 3.474011 5 1 0 0.357111 1.604252 3.763539 6 1 0 2.101887 1.049520 4.022054 7 1 0 -2.081887 -1.049168 1.449040 8 1 0 -1.064262 -1.604630 2.889427 9 6 0 -0.364790 0.862719 0.526978 10 1 0 -0.361674 1.908054 0.849799 11 1 0 0.483848 0.744550 -0.154385 12 1 0 -1.282876 0.671839 -0.030939 13 6 0 2.150842 -0.862748 2.073815 14 1 0 2.375424 -0.745163 1.008885 15 1 0 3.063026 -0.670537 2.640866 16 1 0 1.862245 -1.908149 2.217847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330968 0.000000 3 C 2.469443 1.498127 0.000000 4 C 3.344536 2.469256 1.330973 0.000000 5 H 3.444430 2.703891 2.111027 1.083828 0.000000 6 H 4.322385 3.467910 2.110035 1.084499 1.849000 7 H 1.084496 2.109944 3.467992 4.322176 4.283253 8 H 1.083802 2.111053 2.704285 3.444772 3.616807 9 C 2.491217 1.507447 2.547181 3.324508 3.397990 10 H 3.197923 2.150308 2.844286 3.186575 3.016426 11 H 3.224758 2.158436 2.794261 3.698671 4.013138 12 H 2.626857 2.160670 3.483833 4.287810 4.237571 13 C 3.325198 2.547517 1.507549 2.491281 3.486937 14 H 3.698697 2.794220 2.158480 3.225006 4.145053 15 H 4.288599 3.483898 2.160547 2.626622 3.709048 16 H 3.188142 2.845341 2.150427 3.197660 4.122081 6 7 8 9 10 6 H 0.000000 7 H 5.341241 0.000000 8 H 4.283906 1.849004 0.000000 9 C 4.281932 2.730189 3.486867 0.000000 10 H 4.107240 3.473239 4.122216 1.094052 0.000000 11 H 4.489287 3.517299 4.144886 1.094717 1.754148 12 H 5.293960 2.406371 3.709265 1.091141 1.775539 13 C 2.730348 4.282650 3.398898 3.420284 3.935518 14 H 3.517797 4.489296 4.013298 3.213455 3.815309 15 H 2.406255 5.294710 4.238965 4.309214 4.646034 16 H 3.472808 4.109147 3.017878 3.936551 4.623936 11 12 13 14 15 11 H 0.000000 12 H 1.772524 0.000000 13 C 3.213588 4.309915 0.000000 14 H 2.674042 4.058607 1.094687 0.000000 15 H 4.058086 5.275167 1.091134 1.772493 0.000000 16 H 3.816317 4.648136 1.094028 1.754275 1.775530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7310323 2.6023773 2.5251323 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3964258819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.31D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.008570 0.003769 0.013910 Rot= 1.000000 -0.000375 0.000004 0.000589 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694432158 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558637 0.000689311 0.000664931 2 6 0.000750847 -0.001439432 -0.000612774 3 6 0.000228702 0.001424461 -0.000941190 4 6 -0.000349760 -0.000678151 0.000803231 5 1 0.000029722 0.000005021 -0.000012151 6 1 -0.000018350 -0.000036039 0.000024067 7 1 -0.000012279 0.000023585 0.000029655 8 1 0.000002971 -0.000014236 -0.000021795 9 6 -0.000031907 0.000028448 -0.000059418 10 1 -0.000032371 0.000001498 -0.000021120 11 1 -0.000065811 0.000002262 0.000018975 12 1 0.000007433 0.000010470 0.000020977 13 6 0.000019272 0.000041158 0.000039267 14 1 0.000008574 -0.000016373 0.000057465 15 1 -0.000011056 -0.000026642 0.000002530 16 1 0.000032649 -0.000015341 0.000007348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439432 RMS 0.000419880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916128 RMS 0.000193456 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 45 out of 61 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= -1.43D-04 DEPred=-1.56D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 9.6547D-01 5.1073D-01 Trust test= 9.11D-01 RLast= 1.70D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00282 0.01105 0.01898 0.02975 Eigenvalues --- 0.03303 0.03652 0.03684 0.05822 0.06317 Eigenvalues --- 0.06799 0.06933 0.11057 0.12647 0.13124 Eigenvalues --- 0.14352 0.14534 0.14897 0.15429 0.15893 Eigenvalues --- 0.16002 0.16190 0.17936 0.18927 0.21420 Eigenvalues --- 0.23803 0.30167 0.31649 0.33508 0.33852 Eigenvalues --- 0.34153 0.34405 0.34772 0.34803 0.34915 Eigenvalues --- 0.35535 0.35610 0.35949 0.37343 0.58292 Eigenvalues --- 0.594341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.75011838D-07 EMin= 2.68821076D-03 Quartic linear search produced a step of -0.07171. Iteration 1 RMS(Cart)= 0.00389563 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51517 0.00009 0.00004 0.00018 0.00023 2.51539 R2 2.04940 -0.00001 -0.00002 -0.00003 -0.00004 2.04936 R3 2.04809 -0.00001 0.00002 -0.00004 -0.00003 2.04806 R4 2.83105 -0.00001 0.00008 -0.00031 -0.00023 2.83082 R5 2.84866 0.00007 -0.00002 0.00018 0.00016 2.84882 R6 2.51518 0.00009 0.00004 0.00015 0.00019 2.51537 R7 2.84885 0.00002 -0.00003 0.00007 0.00004 2.84890 R8 2.04814 -0.00002 0.00001 -0.00005 -0.00004 2.04810 R9 2.04941 -0.00001 -0.00002 -0.00002 -0.00004 2.04937 R10 2.06746 -0.00000 -0.00001 0.00002 0.00001 2.06747 R11 2.06871 -0.00006 0.00001 -0.00016 -0.00016 2.06856 R12 2.06196 -0.00002 0.00000 -0.00006 -0.00006 2.06190 R13 2.06866 -0.00006 0.00001 -0.00014 -0.00013 2.06853 R14 2.06194 -0.00001 0.00000 -0.00004 -0.00004 2.06191 R15 2.06741 0.00001 -0.00000 0.00001 0.00000 2.06742 A1 2.11890 -0.00000 -0.00000 -0.00009 -0.00009 2.11881 A2 2.12181 0.00001 0.00010 0.00006 0.00016 2.12196 A3 2.04243 -0.00001 -0.00010 0.00003 -0.00006 2.04237 A4 2.12017 -0.00006 -0.00008 -0.00020 -0.00026 2.11991 A5 2.13988 -0.00013 -0.00007 -0.00074 -0.00079 2.13909 A6 2.02246 0.00020 0.00020 0.00094 0.00116 2.02362 A7 2.11989 -0.00001 -0.00006 -0.00023 -0.00027 2.11962 A8 2.02277 0.00015 0.00018 0.00096 0.00116 2.02392 A9 2.13983 -0.00013 -0.00007 -0.00073 -0.00077 2.13906 A10 2.12172 0.00002 0.00010 0.00007 0.00018 2.12189 A11 2.11904 -0.00002 -0.00001 -0.00011 -0.00012 2.11892 A12 2.04238 -0.00000 -0.00009 0.00003 -0.00006 2.04233 A13 1.92837 0.00003 0.00011 0.00014 0.00024 1.92862 A14 1.93903 0.00003 -0.00012 0.00042 0.00030 1.93933 A15 1.94599 -0.00003 -0.00001 -0.00028 -0.00028 1.94570 A16 1.85937 -0.00000 -0.00004 0.00013 0.00009 1.85946 A17 1.89696 -0.00003 -0.00003 -0.00032 -0.00034 1.89662 A18 1.89139 -0.00001 0.00008 -0.00008 -0.00000 1.89139 A19 1.93899 0.00003 -0.00012 0.00042 0.00030 1.93929 A20 1.94570 0.00000 0.00001 -0.00015 -0.00014 1.94556 A21 1.92844 0.00003 0.00011 0.00012 0.00023 1.92867 A22 1.89139 -0.00001 0.00008 -0.00010 -0.00002 1.89137 A23 1.85963 -0.00002 -0.00005 0.00002 -0.00003 1.85960 A24 1.89699 -0.00004 -0.00003 -0.00032 -0.00035 1.89664 D1 -3.11264 -0.00023 -0.00202 -0.00045 -0.00247 -3.11511 D2 -0.01254 0.00016 0.00176 -0.00053 0.00123 -0.01131 D3 0.03935 -0.00021 -0.00203 -0.00070 -0.00274 0.03661 D4 3.13945 0.00017 0.00174 -0.00078 0.00097 3.14042 D5 -1.67551 0.00092 -0.00000 0.00000 -0.00000 -1.67552 D6 1.50520 0.00055 -0.00355 0.00003 -0.00352 1.50168 D7 1.50493 0.00056 -0.00354 0.00011 -0.00343 1.50150 D8 -1.59754 0.00019 -0.00709 0.00014 -0.00695 -1.60449 D9 2.07978 -0.00020 -0.00110 -0.00005 -0.00115 2.07863 D10 -2.14356 -0.00016 -0.00115 0.00045 -0.00070 -2.14426 D11 -0.03177 -0.00017 -0.00114 0.00044 -0.00069 -0.03246 D12 -1.10115 0.00016 0.00248 -0.00014 0.00234 -1.09881 D13 0.95870 0.00020 0.00243 0.00036 0.00279 0.96149 D14 3.07049 0.00019 0.00245 0.00035 0.00280 3.07328 D15 0.03948 -0.00022 -0.00205 -0.00073 -0.00278 0.03670 D16 -3.11232 -0.00024 -0.00204 -0.00065 -0.00270 -3.11501 D17 3.13929 0.00018 0.00174 -0.00072 0.00102 3.14032 D18 -0.01250 0.00016 0.00175 -0.00065 0.00110 -0.01140 D19 0.95765 0.00019 0.00251 0.00019 0.00270 0.96035 D20 3.06921 0.00020 0.00254 0.00025 0.00279 3.07200 D21 -1.10254 0.00018 0.00258 -0.00018 0.00240 -1.10014 D22 -2.14433 -0.00018 -0.00109 0.00021 -0.00087 -2.14520 D23 -0.03276 -0.00017 -0.00106 0.00027 -0.00079 -0.03355 D24 2.07866 -0.00020 -0.00101 -0.00016 -0.00117 2.07749 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008834 0.001800 NO RMS Displacement 0.003895 0.001200 NO Predicted change in Energy=-1.361924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171152 -0.951071 2.030778 2 6 0 -0.237659 -0.057004 1.712929 3 6 0 1.034702 0.056715 2.495354 4 6 0 1.171907 0.950907 3.471755 5 1 0 0.358189 1.606480 3.759371 6 1 0 2.101538 1.049192 4.021499 7 1 0 -2.081124 -1.048969 1.449016 8 1 0 -1.060974 -1.606838 2.886597 9 6 0 -0.367350 0.864762 0.527103 10 1 0 -0.364499 1.909531 0.851782 11 1 0 0.479272 0.748737 -0.156994 12 1 0 -1.286912 0.674176 -0.028418 13 6 0 2.151844 -0.864737 2.076197 14 1 0 2.379703 -0.749401 1.011789 15 1 0 3.062660 -0.672932 2.645541 16 1 0 1.861641 -1.909549 2.221290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331088 0.000000 3 C 2.469263 1.498007 0.000000 4 C 3.344228 2.469054 1.331076 0.000000 5 H 3.444995 2.703727 2.111204 1.083806 0.000000 6 H 4.321404 3.467710 2.110040 1.084479 1.848931 7 H 1.084472 2.109979 3.467815 4.321249 4.282453 8 H 1.083787 2.111238 2.704133 3.445319 3.619554 9 C 2.490860 1.507533 2.548078 3.323809 3.394717 10 H 3.197463 2.150564 2.844648 3.184927 3.011344 11 H 3.224841 2.158662 2.796846 3.699788 4.011022 12 H 2.625855 2.160520 3.484333 4.286441 4.233544 13 C 3.324428 2.548356 1.507571 2.490867 3.486715 14 H 3.699674 2.796711 2.158660 3.225097 4.145588 15 H 4.287244 3.484428 2.160452 2.625724 3.708167 16 H 3.186348 2.845595 2.150612 3.197124 4.121713 6 7 8 9 10 6 H 0.000000 7 H 5.339908 0.000000 8 H 4.282987 1.848936 0.000000 9 C 4.282549 2.729343 3.486707 0.000000 10 H 4.107144 3.472206 4.121941 1.094060 0.000000 11 H 4.492419 3.516624 4.145424 1.094633 1.754144 12 H 5.293776 2.404748 3.708286 1.091110 1.775303 13 C 2.729442 4.283143 3.395535 3.425959 3.940525 14 H 3.517196 4.492203 4.011030 3.222847 3.824417 15 H 2.404730 5.294487 4.234931 4.314772 4.651033 16 H 3.471664 4.108820 3.012631 3.941506 4.627810 11 12 13 14 15 11 H 0.000000 12 H 1.772427 0.000000 13 C 3.223032 4.315403 0.000000 14 H 2.687398 4.068497 1.094617 0.000000 15 H 4.068076 5.280487 1.091113 1.772407 0.000000 16 H 3.825397 4.652978 1.094030 1.754202 1.775290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7332473 2.6032975 2.5213042 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3778881472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.29D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000695 -0.000155 -0.001098 Rot= 1.000000 0.000018 0.000001 -0.000028 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) = -234.694433515 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414363 0.000687602 0.000609290 2 6 0.000469222 -0.001301961 -0.000592216 3 6 0.000312444 0.001294430 -0.000675497 4 6 -0.000357589 -0.000671873 0.000670279 5 1 0.000006942 -0.000001146 -0.000002192 6 1 -0.000000013 -0.000008555 0.000004100 7 1 -0.000006316 0.000002631 0.000006505 8 1 0.000003194 -0.000005145 0.000000121 9 6 -0.000003489 0.000015663 -0.000022668 10 1 -0.000004111 -0.000010403 0.000001745 11 1 -0.000006340 -0.000007042 -0.000002818 12 1 0.000000169 -0.000007758 0.000000284 13 6 -0.000001200 0.000027594 0.000002511 14 1 0.000002254 -0.000001913 0.000001501 15 1 0.000000036 -0.000002788 0.000000515 16 1 -0.000000839 -0.000009334 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301961 RMS 0.000369175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847003 RMS 0.000172016 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 45 out of 61 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= -1.36D-06 DEPred=-1.36D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 9.6547D-01 3.7690D-02 Trust test= 9.96D-01 RLast= 1.26D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00281 0.01204 0.01899 0.02975 Eigenvalues --- 0.03239 0.03652 0.03661 0.05821 0.06272 Eigenvalues --- 0.06799 0.06933 0.11057 0.12653 0.13125 Eigenvalues --- 0.14368 0.14547 0.14898 0.15241 0.15893 Eigenvalues --- 0.15999 0.16189 0.17938 0.18862 0.20781 Eigenvalues --- 0.23805 0.30151 0.31498 0.33441 0.33853 Eigenvalues --- 0.34157 0.34402 0.34747 0.34798 0.34899 Eigenvalues --- 0.35535 0.35610 0.35947 0.37171 0.58275 Eigenvalues --- 0.596111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.77386397D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02281 -0.02281 Iteration 1 RMS(Cart)= 0.00037824 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51539 -0.00002 0.00001 -0.00002 -0.00002 2.51537 R2 2.04936 0.00000 -0.00000 0.00001 0.00001 2.04936 R3 2.04806 0.00000 -0.00000 0.00001 0.00001 2.04807 R4 2.83082 0.00001 -0.00001 0.00003 0.00003 2.83085 R5 2.84882 0.00001 0.00000 0.00003 0.00003 2.84885 R6 2.51537 -0.00000 0.00000 -0.00000 0.00000 2.51537 R7 2.84890 -0.00001 0.00000 -0.00003 -0.00003 2.84886 R8 2.04810 -0.00001 -0.00000 -0.00002 -0.00002 2.04808 R9 2.04937 0.00000 -0.00000 0.00001 0.00000 2.04937 R10 2.06747 -0.00001 0.00000 -0.00002 -0.00002 2.06745 R11 2.06856 -0.00000 -0.00000 -0.00000 -0.00001 2.06855 R12 2.06190 0.00000 -0.00000 0.00000 -0.00000 2.06190 R13 2.06853 -0.00000 -0.00000 0.00001 0.00001 2.06853 R14 2.06191 -0.00000 -0.00000 -0.00000 -0.00000 2.06190 R15 2.06742 0.00001 0.00000 0.00002 0.00002 2.06744 A1 2.11881 0.00000 -0.00000 0.00003 0.00003 2.11884 A2 2.12196 -0.00000 0.00000 -0.00001 -0.00001 2.12195 A3 2.04237 -0.00000 -0.00000 -0.00002 -0.00002 2.04235 A4 2.11991 -0.00005 -0.00001 -0.00016 -0.00016 2.11975 A5 2.13909 0.00001 -0.00002 -0.00005 -0.00006 2.13902 A6 2.02362 0.00005 0.00003 0.00019 0.00022 2.02384 A7 2.11962 0.00001 -0.00001 0.00006 0.00005 2.11968 A8 2.02392 -0.00001 0.00003 -0.00003 -0.00000 2.02392 A9 2.13906 0.00001 -0.00002 -0.00003 -0.00005 2.13901 A10 2.12189 0.00001 0.00000 0.00005 0.00005 2.12195 A11 2.11892 -0.00001 -0.00000 -0.00006 -0.00006 2.11886 A12 2.04233 0.00000 -0.00000 0.00001 0.00001 2.04233 A13 1.92862 -0.00000 0.00001 0.00002 0.00003 1.92865 A14 1.93933 0.00000 0.00001 -0.00001 -0.00000 1.93932 A15 1.94570 -0.00001 -0.00001 -0.00008 -0.00009 1.94562 A16 1.85946 0.00001 0.00000 0.00007 0.00007 1.85953 A17 1.89662 0.00001 -0.00001 0.00004 0.00003 1.89665 A18 1.89139 -0.00000 -0.00000 -0.00003 -0.00004 1.89135 A19 1.93929 0.00000 0.00001 -0.00001 -0.00000 1.93929 A20 1.94556 0.00000 -0.00000 0.00003 0.00003 1.94559 A21 1.92867 0.00000 0.00001 0.00004 0.00005 1.92872 A22 1.89137 -0.00000 -0.00000 -0.00002 -0.00002 1.89136 A23 1.85960 -0.00000 -0.00000 -0.00005 -0.00005 1.85955 A24 1.89664 -0.00000 -0.00001 -0.00001 -0.00001 1.89662 D1 -3.11511 -0.00017 -0.00006 -0.00012 -0.00018 -3.11529 D2 -0.01131 0.00015 0.00003 -0.00040 -0.00037 -0.01168 D3 0.03661 -0.00016 -0.00006 0.00006 -0.00000 0.03661 D4 3.14042 0.00015 0.00002 -0.00022 -0.00020 3.14022 D5 -1.67552 0.00085 -0.00000 0.00000 -0.00000 -1.67552 D6 1.50168 0.00055 -0.00008 0.00003 -0.00005 1.50163 D7 1.50150 0.00055 -0.00008 0.00027 0.00019 1.50168 D8 -1.60449 0.00025 -0.00016 0.00030 0.00014 -1.60436 D9 2.07863 -0.00015 -0.00003 0.00044 0.00041 2.07904 D10 -2.14426 -0.00014 -0.00002 0.00054 0.00052 -2.14374 D11 -0.03246 -0.00015 -0.00002 0.00043 0.00041 -0.03205 D12 -1.09881 0.00015 0.00005 0.00017 0.00022 -1.09859 D13 0.96149 0.00015 0.00006 0.00026 0.00033 0.96182 D14 3.07328 0.00015 0.00006 0.00016 0.00022 3.07350 D15 0.03670 -0.00016 -0.00006 -0.00010 -0.00016 0.03654 D16 -3.11501 -0.00017 -0.00006 -0.00022 -0.00028 -3.11530 D17 3.14032 0.00016 0.00002 -0.00013 -0.00011 3.14021 D18 -0.01140 0.00015 0.00003 -0.00026 -0.00023 -0.01163 D19 0.96035 0.00015 0.00006 0.00050 0.00056 0.96092 D20 3.07200 0.00015 0.00006 0.00050 0.00056 3.07257 D21 -1.10014 0.00015 0.00005 0.00054 0.00060 -1.09954 D22 -2.14520 -0.00015 -0.00002 0.00053 0.00051 -2.14469 D23 -0.03355 -0.00015 -0.00002 0.00053 0.00051 -0.03304 D24 2.07749 -0.00015 -0.00003 0.00057 0.00055 2.07804 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.280176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3311 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.498 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3311 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5076 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0838 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0911 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0946 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(13,16) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3989 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5794 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0193 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4619 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.5607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.9447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4454 -DE/DX = 0.0 ! ! A8 A(2,3,13) 115.9624 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.5592 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5755 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.4055 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.0167 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.5016 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.1152 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4806 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.539 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6685 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.3686 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.1133 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4722 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.5045 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.3676 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5473 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6693 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.4829 -DE/DX = -0.0002 ! ! D2 D(7,1,2,9) -0.6481 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) 2.0978 -DE/DX = -0.0002 ! ! D4 D(8,1,2,9) 179.9326 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) -95.9999 -DE/DX = 0.0008 ! ! D6 D(1,2,3,13) 86.0399 -DE/DX = 0.0005 ! ! D7 D(9,2,3,4) 86.0294 -DE/DX = 0.0006 ! ! D8 D(9,2,3,13) -91.9307 -DE/DX = 0.0003 ! ! D9 D(1,2,9,10) 119.0966 -DE/DX = -0.0002 ! ! D10 D(1,2,9,11) -122.8569 -DE/DX = -0.0001 ! ! D11 D(1,2,9,12) -1.86 -DE/DX = -0.0001 ! ! D12 D(3,2,9,10) -62.9573 -DE/DX = 0.0001 ! ! D13 D(3,2,9,11) 55.0892 -DE/DX = 0.0002 ! ! D14 D(3,2,9,12) 176.0861 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) 2.1029 -DE/DX = -0.0002 ! ! D16 D(2,3,4,6) -178.477 -DE/DX = -0.0002 ! ! D17 D(13,3,4,5) 179.9268 -DE/DX = 0.0002 ! ! D18 D(13,3,4,6) -0.653 -DE/DX = 0.0002 ! ! D19 D(2,3,13,14) 55.0241 -DE/DX = 0.0002 ! ! D20 D(2,3,13,15) 176.0127 -DE/DX = 0.0002 ! ! D21 D(2,3,13,16) -63.0333 -DE/DX = 0.0002 ! ! D22 D(4,3,13,14) -122.9111 -DE/DX = -0.0002 ! ! D23 D(4,3,13,15) -1.9225 -DE/DX = -0.0001 ! ! D24 D(4,3,13,16) 119.0315 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01869556 RMS(Int)= 0.01033763 Iteration 2 RMS(Cart)= 0.00033150 RMS(Int)= 0.01033696 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.01033696 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033696 Iteration 1 RMS(Cart)= 0.01147123 RMS(Int)= 0.00634685 Iteration 2 RMS(Cart)= 0.00704198 RMS(Int)= 0.00705901 Iteration 3 RMS(Cart)= 0.00432370 RMS(Int)= 0.00807173 Iteration 4 RMS(Cart)= 0.00265495 RMS(Int)= 0.00883914 Iteration 5 RMS(Cart)= 0.00163034 RMS(Int)= 0.00935124 Iteration 6 RMS(Cart)= 0.00100118 RMS(Int)= 0.00967852 Iteration 7 RMS(Cart)= 0.00061482 RMS(Int)= 0.00988381 Iteration 8 RMS(Cart)= 0.00037757 RMS(Int)= 0.01001141 Iteration 9 RMS(Cart)= 0.00023187 RMS(Int)= 0.01009032 Iteration 10 RMS(Cart)= 0.00014239 RMS(Int)= 0.01013898 Iteration 11 RMS(Cart)= 0.00008745 RMS(Int)= 0.01016894 Iteration 12 RMS(Cart)= 0.00005370 RMS(Int)= 0.01018736 Iteration 13 RMS(Cart)= 0.00003298 RMS(Int)= 0.01019869 Iteration 14 RMS(Cart)= 0.00002025 RMS(Int)= 0.01020565 Iteration 15 RMS(Cart)= 0.00001244 RMS(Int)= 0.01020992 Iteration 16 RMS(Cart)= 0.00000764 RMS(Int)= 0.01021255 Iteration 17 RMS(Cart)= 0.00000469 RMS(Int)= 0.01021416 Iteration 18 RMS(Cart)= 0.00000288 RMS(Int)= 0.01021515 Iteration 19 RMS(Cart)= 0.00000177 RMS(Int)= 0.01021576 Iteration 20 RMS(Cart)= 0.00000109 RMS(Int)= 0.01021614 Iteration 21 RMS(Cart)= 0.00000067 RMS(Int)= 0.01021637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185083 -0.918817 2.059277 2 6 0 -0.231156 -0.061387 1.703050 3 6 0 1.040575 0.061341 2.485171 4 6 0 1.152871 0.918696 3.497292 5 1 0 0.324917 1.547928 3.802719 6 1 0 2.075647 1.011599 4.059406 7 1 0 -2.103000 -1.011649 1.489262 8 1 0 -1.084196 -1.548125 2.935922 9 6 0 -0.356672 0.841188 0.502066 10 1 0 -0.331839 1.891418 0.807711 11 1 0 0.480576 0.697617 -0.188364 12 1 0 -1.285229 0.657175 -0.040581 13 6 0 2.169137 -0.841116 2.055415 14 1 0 2.407018 -0.698115 0.996531 15 1 0 3.072545 -0.656366 2.638744 16 1 0 1.885672 -1.891387 2.171965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331188 0.000000 3 C 2.468936 1.498023 0.000000 4 C 3.303085 2.468885 1.331186 0.000000 5 H 3.377059 2.703280 2.111407 1.083848 0.000000 6 H 4.284785 3.467715 2.110114 1.084490 1.848944 7 H 1.084484 2.110096 3.467737 4.284753 4.218803 8 H 1.083842 2.111407 2.703369 3.377100 3.510339 9 C 2.491744 1.507567 2.548169 3.355012 3.443596 10 H 3.192470 2.150632 2.836649 3.222483 3.085351 11 H 3.230970 2.158726 2.804682 3.752988 4.083627 12 H 2.627391 2.160475 3.484797 4.304564 4.261099 13 C 3.355122 2.548243 1.507571 2.491734 3.487370 14 H 3.752509 2.804381 2.158701 3.231217 4.153859 15 H 4.304888 3.484819 2.160461 2.627370 3.709880 16 H 3.223062 2.837207 2.150682 3.192186 4.113904 6 7 8 9 10 6 H 0.000000 7 H 5.306624 0.000000 8 H 4.218887 1.848943 0.000000 9 C 4.312758 2.730792 3.487371 0.000000 10 H 4.140482 3.468331 4.114095 1.094083 0.000000 11 H 4.548229 3.522908 4.153677 1.094664 1.754236 12 H 5.313285 2.407103 3.709896 1.091121 1.775361 13 C 2.730800 4.312860 3.443737 3.409215 3.908758 14 H 3.523369 4.547675 4.083176 3.201864 3.773946 15 H 2.407113 5.313549 4.261695 4.309013 4.629656 16 H 3.467831 4.141199 3.085705 3.909429 4.592184 11 12 13 14 15 11 H 0.000000 12 H 1.772440 0.000000 13 C 3.202106 4.309376 0.000000 14 H 2.657673 4.067567 1.094656 0.000000 15 H 4.067446 5.281512 1.091124 1.772437 0.000000 16 H 3.774704 4.630890 1.094077 1.754236 1.775339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7336024 2.5614092 2.5586443 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3429280386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.12D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001535 0.000035 -0.002437 Rot= 1.000000 0.000003 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) = -234.694592785 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077182 0.000412413 0.000349520 2 6 -0.000498554 0.001736916 0.000873102 3 6 -0.000557058 -0.001739316 0.000848849 4 6 -0.000273737 -0.000406515 0.000230046 5 1 0.000073334 0.000032727 -0.000196623 6 1 0.000117798 0.000067817 -0.000134192 7 1 0.000064874 -0.000070441 -0.000164361 8 1 0.000142461 -0.000035424 -0.000152503 9 6 0.000455555 -0.000952502 -0.000828578 10 1 -0.000041000 -0.000137340 0.000193158 11 1 -0.000091913 0.000110442 -0.000186045 12 1 0.000071202 -0.000020870 -0.000074204 13 6 0.000529590 0.000965239 -0.000782136 14 1 0.000207954 -0.000113559 -0.000002212 15 1 0.000033878 0.000016070 -0.000096618 16 1 -0.000157200 0.000134343 0.000122797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739316 RMS 0.000514615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115546 RMS 0.000276539 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00281 0.01205 0.01896 0.02975 Eigenvalues --- 0.03238 0.03651 0.03661 0.05821 0.06272 Eigenvalues --- 0.06799 0.06933 0.11057 0.12654 0.13127 Eigenvalues --- 0.14367 0.14545 0.14900 0.15244 0.15894 Eigenvalues --- 0.15999 0.16189 0.17949 0.18864 0.20801 Eigenvalues --- 0.23815 0.30152 0.31503 0.33441 0.33852 Eigenvalues --- 0.34157 0.34401 0.34746 0.34798 0.34899 Eigenvalues --- 0.35535 0.35610 0.35947 0.37165 0.58275 Eigenvalues --- 0.596081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35723510D-04 EMin= 2.67683609D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03594588 RMS(Int)= 0.00039224 Iteration 2 RMS(Cart)= 0.00060965 RMS(Int)= 0.00007378 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007378 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51558 -0.00028 0.00000 0.00014 0.00014 2.51572 R2 2.04938 0.00004 0.00000 0.00010 0.00010 2.04947 R3 2.04816 -0.00009 0.00000 -0.00039 -0.00039 2.04777 R4 2.83085 -0.00011 0.00000 -0.00211 -0.00211 2.82874 R5 2.84889 0.00008 0.00000 0.00028 0.00028 2.84916 R6 2.51558 -0.00028 0.00000 -0.00004 -0.00004 2.51553 R7 2.84890 0.00008 0.00000 0.00075 0.00075 2.84964 R8 2.04818 -0.00009 0.00000 -0.00018 -0.00018 2.04799 R9 2.04939 0.00004 0.00000 0.00011 0.00011 2.04950 R10 2.06752 -0.00008 0.00000 0.00027 0.00027 2.06779 R11 2.06862 0.00003 0.00000 -0.00031 -0.00031 2.06830 R12 2.06192 -0.00002 0.00000 -0.00016 -0.00016 2.06177 R13 2.06860 0.00003 0.00000 -0.00042 -0.00042 2.06818 R14 2.06193 -0.00002 0.00000 -0.00013 -0.00013 2.06179 R15 2.06751 -0.00007 0.00000 -0.00015 -0.00015 2.06736 A1 2.11884 -0.00005 0.00000 -0.00038 -0.00038 2.11846 A2 2.12202 -0.00006 0.00000 -0.00093 -0.00093 2.12109 A3 2.04229 0.00011 0.00000 0.00133 0.00132 2.04361 A4 2.11929 -0.00021 0.00000 0.00194 0.00171 2.12100 A5 2.14022 -0.00018 0.00000 -0.00062 -0.00085 2.13937 A6 2.02368 0.00039 0.00000 -0.00127 -0.00149 2.02218 A7 2.11922 -0.00019 0.00000 0.00002 -0.00023 2.11899 A8 2.02377 0.00037 0.00000 0.00067 0.00042 2.02419 A9 2.14020 -0.00018 0.00000 -0.00064 -0.00089 2.13931 A10 2.12201 -0.00006 0.00000 -0.00148 -0.00148 2.12053 A11 2.11886 -0.00005 0.00000 0.00043 0.00043 2.11930 A12 2.04227 0.00011 0.00000 0.00107 0.00107 2.04333 A13 1.92865 -0.00038 0.00000 -0.00102 -0.00102 1.92763 A14 1.93934 0.00038 0.00000 0.00208 0.00208 1.94142 A15 1.94559 0.00006 0.00000 0.00021 0.00021 1.94580 A16 1.85953 0.00004 0.00000 0.00016 0.00016 1.85969 A17 1.89667 0.00009 0.00000 -0.00066 -0.00066 1.89601 A18 1.89135 -0.00019 0.00000 -0.00082 -0.00082 1.89053 A19 1.93931 0.00039 0.00000 0.00206 0.00206 1.94137 A20 1.94556 0.00006 0.00000 -0.00072 -0.00072 1.94484 A21 1.92872 -0.00039 0.00000 -0.00120 -0.00120 1.92752 A22 1.89136 -0.00019 0.00000 -0.00103 -0.00103 1.89032 A23 1.85955 0.00004 0.00000 0.00118 0.00118 1.86072 A24 1.89664 0.00009 0.00000 -0.00025 -0.00025 1.89639 D1 -3.13497 0.00036 0.00000 0.02290 0.02291 -3.11205 D2 0.00800 -0.00006 0.00000 -0.01833 -0.01834 -0.01034 D3 0.01693 0.00006 0.00000 0.02064 0.02065 0.03759 D4 -3.12328 -0.00036 0.00000 -0.02059 -0.02060 3.13930 D5 -1.57080 0.00033 0.00000 0.00000 -0.00000 -1.57080 D6 1.56945 0.00072 0.00000 0.04042 0.04043 1.60988 D7 1.56950 0.00072 0.00000 0.03862 0.03863 1.60814 D8 -1.57343 0.00112 0.00000 0.07904 0.07906 -1.49437 D9 2.06037 0.00012 0.00000 0.01237 0.01235 2.07271 D10 -2.16240 0.00017 0.00000 0.01323 0.01321 -2.14920 D11 -0.05072 0.00023 0.00000 0.01376 0.01374 -0.03699 D12 -1.07992 -0.00028 0.00000 -0.02676 -0.02674 -1.10666 D13 0.98050 -0.00023 0.00000 -0.02590 -0.02588 0.95462 D14 3.09217 -0.00017 0.00000 -0.02537 -0.02534 3.06683 D15 0.01687 0.00006 0.00000 0.02192 0.02191 0.03878 D16 -3.13497 0.00036 0.00000 0.02372 0.02371 -3.11126 D17 -3.12329 -0.00036 0.00000 -0.02123 -0.02122 3.13868 D18 0.00806 -0.00006 0.00000 -0.01943 -0.01942 -0.01136 D19 0.97960 -0.00023 0.00000 -0.02789 -0.02788 0.95172 D20 3.09124 -0.00017 0.00000 -0.02827 -0.02827 3.06297 D21 -1.08087 -0.00028 0.00000 -0.02989 -0.02988 -1.11075 D22 -2.16336 0.00016 0.00000 0.01307 0.01306 -2.15029 D23 -0.05172 0.00023 0.00000 0.01268 0.01267 -0.03904 D24 2.05937 0.00012 0.00000 0.01107 0.01106 2.07043 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.086193 0.001800 NO RMS Displacement 0.035987 0.001200 NO Predicted change in Energy=-1.201813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206730 -0.903469 2.072940 2 6 0 -0.243379 -0.054083 1.722574 3 6 0 1.028860 0.052075 2.504154 4 6 0 1.149588 0.902978 3.520709 5 1 0 0.320806 1.523342 3.841312 6 1 0 2.080013 1.000045 4.069460 7 1 0 -2.116073 -0.997860 1.489501 8 1 0 -1.120523 -1.524967 2.956440 9 6 0 -0.337301 0.819335 0.497209 10 1 0 -0.308366 1.876472 0.778208 11 1 0 0.510252 0.652006 -0.174789 12 1 0 -1.257485 0.631275 -0.058003 13 6 0 2.166634 -0.819611 2.035546 14 1 0 2.382211 -0.653974 0.975418 15 1 0 3.077259 -0.626619 2.604683 16 1 0 1.906020 -1.876945 2.140226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331262 0.000000 3 C 2.469184 1.496906 0.000000 4 C 3.303258 2.467713 1.331163 0.000000 5 H 3.368963 2.701041 2.110441 1.083752 0.000000 6 H 4.290936 3.466584 2.110392 1.084546 1.849514 7 H 1.084535 2.109982 3.467346 4.289934 4.222068 8 H 1.083635 2.110760 2.703973 3.371456 3.486060 9 C 2.491362 1.507713 2.546156 3.370368 3.480195 10 H 3.195537 2.150138 2.845257 3.254940 3.146929 11 H 3.227973 2.160210 2.793851 3.758782 4.113901 12 H 2.626582 2.160690 3.482455 4.321458 4.300168 13 C 3.374613 2.547969 1.507965 2.491466 3.486732 14 H 3.761289 2.794966 2.160346 3.228306 4.147703 15 H 4.325732 3.483181 2.160248 2.625773 3.708048 16 H 3.262115 2.849066 2.150110 3.194667 4.119290 6 7 8 9 10 6 H 0.000000 7 H 5.315539 0.000000 8 H 4.225864 1.849561 0.000000 9 C 4.317064 2.729628 3.486690 0.000000 10 H 4.159906 3.469226 4.119962 1.094229 0.000000 11 H 4.538604 3.519872 4.147678 1.094498 1.754325 12 H 5.320793 2.405415 3.708775 1.091039 1.774990 13 C 2.730468 4.321055 3.485824 3.364865 3.869805 14 H 3.521391 4.540605 4.117307 3.129707 3.698818 15 H 2.405433 5.324673 4.307218 4.265143 4.589546 16 H 3.468327 4.168149 3.154371 3.873231 4.565823 11 12 13 14 15 11 H 0.000000 12 H 1.771712 0.000000 13 C 3.129671 4.267624 0.000000 14 H 2.555932 3.995900 1.094431 0.000000 15 H 3.993728 5.240439 1.091054 1.771537 0.000000 16 H 3.701764 4.596863 1.093999 1.754763 1.775060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7284898 2.5937509 2.5358123 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4134051361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.26D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.006794 0.003054 0.010499 Rot= 1.000000 -0.000347 -0.000029 0.000559 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694709763 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401637 0.001026360 0.000710308 2 6 0.000591509 -0.001801381 -0.000754268 3 6 0.000374134 0.001745778 -0.000810221 4 6 -0.000476207 -0.000924538 0.000882877 5 1 0.000056732 0.000005460 -0.000018523 6 1 -0.000002428 -0.000074782 0.000035675 7 1 -0.000055160 0.000055742 0.000061564 8 1 0.000023294 -0.000037624 -0.000003252 9 6 -0.000033263 0.000058948 -0.000184944 10 1 -0.000025011 -0.000058678 0.000019687 11 1 -0.000085652 -0.000028375 -0.000011695 12 1 -0.000004123 -0.000039841 0.000003885 13 6 0.000014781 0.000207989 0.000042812 14 1 0.000027654 -0.000024811 0.000034711 15 1 -0.000003834 -0.000030176 0.000004520 16 1 -0.000000790 -0.000080071 -0.000013138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801381 RMS 0.000494115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173758 RMS 0.000254925 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 46 out of 61 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= -1.17D-04 DEPred=-1.20D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 9.6547D-01 4.0758D-01 Trust test= 9.73D-01 RLast= 1.36D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00282 0.01241 0.01900 0.02975 Eigenvalues --- 0.03254 0.03651 0.03694 0.05819 0.06268 Eigenvalues --- 0.06805 0.06924 0.11057 0.12650 0.13130 Eigenvalues --- 0.14313 0.14517 0.14901 0.15266 0.15894 Eigenvalues --- 0.16000 0.16189 0.17918 0.18809 0.20741 Eigenvalues --- 0.23803 0.30151 0.31472 0.33459 0.33854 Eigenvalues --- 0.34157 0.34403 0.34748 0.34799 0.34908 Eigenvalues --- 0.35535 0.35610 0.35948 0.37171 0.58288 Eigenvalues --- 0.595571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.66749258D-06 EMin= 2.69001415D-03 Quartic linear search produced a step of -0.02035. Iteration 1 RMS(Cart)= 0.00359348 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51572 -0.00015 -0.00000 -0.00009 -0.00009 2.51563 R2 2.04947 0.00001 -0.00000 0.00002 0.00002 2.04950 R3 2.04777 0.00002 0.00001 0.00002 0.00003 2.04780 R4 2.82874 0.00013 0.00004 0.00013 0.00017 2.82891 R5 2.84916 0.00011 -0.00001 0.00018 0.00018 2.84934 R6 2.51553 0.00001 0.00000 0.00009 0.00009 2.51563 R7 2.84964 -0.00003 -0.00002 -0.00019 -0.00020 2.84944 R8 2.04799 -0.00005 0.00000 -0.00010 -0.00010 2.04789 R9 2.04950 0.00001 -0.00000 0.00003 0.00002 2.04952 R10 2.06779 -0.00005 -0.00001 -0.00011 -0.00011 2.06768 R11 2.06830 -0.00005 0.00001 -0.00014 -0.00013 2.06817 R12 2.06177 0.00001 0.00000 -0.00000 0.00000 2.06177 R13 2.06818 -0.00003 0.00001 -0.00002 -0.00001 2.06816 R14 2.06179 -0.00001 0.00000 -0.00002 -0.00002 2.06178 R15 2.06736 0.00008 0.00000 0.00017 0.00017 2.06753 A1 2.11846 0.00003 0.00001 0.00011 0.00012 2.11858 A2 2.12109 -0.00002 0.00002 -0.00004 -0.00002 2.12107 A3 2.04361 -0.00001 -0.00003 -0.00008 -0.00011 2.04350 A4 2.12100 -0.00031 -0.00003 -0.00126 -0.00129 2.11971 A5 2.13937 -0.00015 0.00002 -0.00094 -0.00092 2.13845 A6 2.02218 0.00047 0.00003 0.00215 0.00219 2.02437 A7 2.11899 0.00003 0.00000 -0.00013 -0.00012 2.11887 A8 2.02419 0.00013 -0.00001 0.00097 0.00097 2.02516 A9 2.13931 -0.00014 0.00002 -0.00085 -0.00082 2.13849 A10 2.12053 0.00005 0.00003 0.00035 0.00038 2.12091 A11 2.11930 -0.00006 -0.00001 -0.00038 -0.00039 2.11890 A12 2.04333 0.00001 -0.00002 0.00002 0.00000 2.04334 A13 1.92763 -0.00003 0.00002 0.00016 0.00018 1.92781 A14 1.94142 0.00005 -0.00004 0.00036 0.00031 1.94173 A15 1.94580 -0.00006 -0.00000 -0.00066 -0.00067 1.94513 A16 1.85969 0.00004 -0.00000 0.00041 0.00041 1.86010 A17 1.89601 0.00003 0.00001 0.00011 0.00012 1.89613 A18 1.89053 -0.00003 0.00002 -0.00034 -0.00032 1.89021 A19 1.94137 0.00005 -0.00004 0.00028 0.00024 1.94161 A20 1.94484 0.00001 0.00001 -0.00005 -0.00003 1.94481 A21 1.92752 0.00002 0.00002 0.00049 0.00051 1.92803 A22 1.89032 -0.00002 0.00002 -0.00024 -0.00021 1.89011 A23 1.86072 -0.00003 -0.00002 -0.00030 -0.00032 1.86040 A24 1.89639 -0.00003 0.00001 -0.00022 -0.00022 1.89617 D1 -3.11205 -0.00031 -0.00047 -0.00198 -0.00245 -3.11450 D2 -0.01034 0.00014 0.00037 -0.00332 -0.00295 -0.01329 D3 0.03759 -0.00025 -0.00042 -0.00054 -0.00096 0.03663 D4 3.13930 0.00019 0.00042 -0.00188 -0.00146 3.13784 D5 -1.57080 0.00117 0.00000 0.00000 0.00000 -1.57080 D6 1.60988 0.00074 -0.00082 0.00003 -0.00079 1.60908 D7 1.60814 0.00077 -0.00079 0.00132 0.00053 1.60867 D8 -1.49437 0.00034 -0.00161 0.00135 -0.00026 -1.49463 D9 2.07271 -0.00022 -0.00025 0.00405 0.00380 2.07651 D10 -2.14920 -0.00016 -0.00027 0.00489 0.00462 -2.14457 D11 -0.03699 -0.00020 -0.00028 0.00425 0.00397 -0.03301 D12 -1.10666 0.00018 0.00054 0.00271 0.00326 -1.10340 D13 0.95462 0.00024 0.00053 0.00355 0.00408 0.95870 D14 3.06683 0.00020 0.00052 0.00291 0.00343 3.07026 D15 0.03878 -0.00026 -0.00045 -0.00141 -0.00186 0.03692 D16 -3.11126 -0.00030 -0.00048 -0.00204 -0.00252 -3.11379 D17 3.13868 0.00021 0.00043 -0.00140 -0.00097 3.13770 D18 -0.01136 0.00017 0.00040 -0.00203 -0.00164 -0.01300 D19 0.95172 0.00023 0.00057 0.00477 0.00534 0.95705 D20 3.06297 0.00024 0.00058 0.00463 0.00520 3.06817 D21 -1.11075 0.00023 0.00061 0.00465 0.00526 -1.10549 D22 -2.15029 -0.00021 -0.00027 0.00478 0.00452 -2.14578 D23 -0.03904 -0.00020 -0.00026 0.00464 0.00438 -0.03466 D24 2.07043 -0.00021 -0.00023 0.00466 0.00443 2.07486 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.010704 0.001800 NO RMS Displacement 0.003594 0.001200 NO Predicted change in Energy=-1.891438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205444 -0.903084 2.072683 2 6 0 -0.242855 -0.053147 1.721750 3 6 0 1.029258 0.052388 2.503793 4 6 0 1.149687 0.902777 3.520878 5 1 0 0.321616 1.524400 3.840701 6 1 0 2.079406 0.997524 4.071253 7 1 0 -2.116122 -0.996471 1.491144 8 1 0 -1.117904 -1.525192 2.955642 9 6 0 -0.339039 0.819313 0.495765 10 1 0 -0.307261 1.876658 0.775436 11 1 0 0.505449 0.649397 -0.179320 12 1 0 -1.261602 0.632054 -0.055760 13 6 0 2.167462 -0.819401 2.036765 14 1 0 2.387875 -0.650466 0.978160 15 1 0 3.076050 -0.629839 2.610276 16 1 0 1.905212 -1.876912 2.136421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331212 0.000000 3 C 2.468335 1.496997 0.000000 4 C 3.302279 2.467757 1.331212 0.000000 5 H 3.369048 2.701340 2.110664 1.083699 0.000000 6 H 4.289154 3.466550 2.110219 1.084559 1.849481 7 H 1.084547 2.110017 3.466840 4.288644 4.221111 8 H 1.083651 2.110715 2.702449 3.369940 3.486483 9 C 2.490779 1.507806 2.548057 3.372622 3.481697 10 H 3.196334 2.150304 2.846308 3.257083 3.148876 11 H 3.226278 2.160462 2.798195 3.764400 4.118252 12 H 2.624895 2.160298 3.483585 4.322030 4.299450 13 C 3.374135 2.548726 1.507859 2.490854 3.486364 14 H 3.764803 2.798295 2.160417 3.226622 4.146518 15 H 4.323755 3.483845 2.160122 2.624687 3.706966 16 H 3.260151 2.848203 2.150454 3.195967 4.120834 6 7 8 9 10 6 H 0.000000 7 H 5.313703 0.000000 8 H 4.222734 1.849525 0.000000 9 C 4.320273 2.728713 3.486307 0.000000 10 H 4.163108 3.469739 4.121047 1.094169 0.000000 11 H 4.545977 3.517381 4.146336 1.094427 1.754488 12 H 5.322419 2.403167 3.707143 1.091039 1.775019 13 C 2.729123 4.321822 3.483691 3.367880 3.870909 14 H 3.518274 4.546302 4.118989 3.135127 3.700164 15 H 2.403344 5.324052 4.302347 4.270133 4.593034 16 H 3.469337 4.166856 3.151835 3.872731 4.564713 11 12 13 14 15 11 H 0.000000 12 H 1.771451 0.000000 13 C 3.135392 4.271283 0.000000 14 H 2.563773 4.004064 1.094425 0.000000 15 H 4.003283 5.245507 1.091046 1.771387 0.000000 16 H 3.701922 4.596659 1.094091 1.754623 1.774990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7309862 2.5921810 2.5344076 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3969230979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000475 0.000033 -0.000350 Rot= 1.000000 0.000029 0.000025 -0.000048 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694712061 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529792 0.001016881 0.000811931 2 6 0.000609543 -0.001889399 -0.000816528 3 6 0.000408555 0.001868979 -0.000833710 4 6 -0.000472800 -0.000974749 0.000869991 5 1 0.000012225 -0.000006061 -0.000002793 6 1 -0.000000652 -0.000018141 0.000005519 7 1 -0.000009307 -0.000006913 0.000010816 8 1 0.000003236 -0.000011397 0.000009168 9 6 -0.000010009 0.000073413 -0.000050075 10 1 -0.000011438 -0.000020130 0.000001022 11 1 -0.000012274 -0.000027441 -0.000003674 12 1 0.000002749 -0.000020730 0.000003515 13 6 0.000022181 0.000036890 -0.000016175 14 1 0.000006522 0.000002998 0.000006212 15 1 -0.000004440 -0.000004122 0.000001704 16 1 -0.000014298 -0.000020078 0.000003077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889399 RMS 0.000518039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175707 RMS 0.000239691 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 46 out of 61 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= -2.30D-06 DEPred=-1.89D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 9.6547D-01 4.9843D-02 Trust test= 1.21D+00 RLast= 1.66D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00254 0.00277 0.01240 0.01892 0.02985 Eigenvalues --- 0.03267 0.03634 0.03692 0.05840 0.06162 Eigenvalues --- 0.06812 0.06874 0.11057 0.12698 0.13029 Eigenvalues --- 0.14188 0.14493 0.14750 0.14902 0.15913 Eigenvalues --- 0.16008 0.16201 0.17706 0.18739 0.19438 Eigenvalues --- 0.23813 0.29969 0.31048 0.33449 0.33810 Eigenvalues --- 0.34153 0.34291 0.34729 0.34796 0.34920 Eigenvalues --- 0.35536 0.35611 0.35924 0.37123 0.58277 Eigenvalues --- 0.593921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.84017023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35925 -0.35925 Iteration 1 RMS(Cart)= 0.00139685 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51563 -0.00003 -0.00003 0.00002 -0.00002 2.51561 R2 2.04950 0.00000 0.00001 0.00001 0.00002 2.04952 R3 2.04780 0.00001 0.00001 0.00003 0.00004 2.04784 R4 2.82891 0.00004 0.00006 0.00009 0.00015 2.82906 R5 2.84934 0.00005 0.00006 0.00008 0.00014 2.84948 R6 2.51563 -0.00001 0.00003 -0.00005 -0.00001 2.51561 R7 2.84944 0.00000 -0.00007 0.00004 -0.00004 2.84940 R8 2.04789 -0.00001 -0.00004 -0.00001 -0.00005 2.04785 R9 2.04952 0.00000 0.00001 0.00000 0.00001 2.04953 R10 2.06768 -0.00002 -0.00004 -0.00003 -0.00007 2.06761 R11 2.06817 -0.00000 -0.00005 0.00002 -0.00002 2.06814 R12 2.06177 -0.00000 0.00000 -0.00001 -0.00001 2.06176 R13 2.06816 -0.00000 -0.00000 0.00002 0.00002 2.06818 R14 2.06178 -0.00000 -0.00001 -0.00000 -0.00001 2.06177 R15 2.06753 0.00002 0.00006 0.00000 0.00007 2.06760 A1 2.11858 0.00002 0.00004 0.00014 0.00018 2.11875 A2 2.12107 -0.00001 -0.00001 -0.00006 -0.00007 2.12100 A3 2.04350 -0.00001 -0.00004 -0.00008 -0.00011 2.04339 A4 2.11971 -0.00013 -0.00046 -0.00026 -0.00072 2.11899 A5 2.13845 0.00003 -0.00033 0.00025 -0.00008 2.13837 A6 2.02437 0.00012 0.00079 -0.00001 0.00078 2.02515 A7 2.11887 0.00001 -0.00004 0.00009 0.00005 2.11892 A8 2.02516 -0.00001 0.00035 -0.00029 0.00006 2.02522 A9 2.13849 0.00002 -0.00030 0.00018 -0.00011 2.13838 A10 2.12091 0.00001 0.00014 -0.00002 0.00012 2.12103 A11 2.11890 -0.00002 -0.00014 -0.00001 -0.00015 2.11875 A12 2.04334 0.00000 0.00000 0.00003 0.00003 2.04337 A13 1.92781 0.00001 0.00006 0.00012 0.00018 1.92799 A14 1.94173 -0.00001 0.00011 -0.00023 -0.00012 1.94162 A15 1.94513 -0.00002 -0.00024 -0.00014 -0.00038 1.94475 A16 1.86010 0.00002 0.00015 0.00020 0.00034 1.86044 A17 1.89613 0.00001 0.00004 0.00009 0.00013 1.89626 A18 1.89021 0.00000 -0.00011 -0.00002 -0.00014 1.89008 A19 1.94161 0.00001 0.00009 -0.00007 0.00001 1.94162 A20 1.94481 0.00000 -0.00001 0.00002 0.00000 1.94481 A21 1.92803 -0.00001 0.00018 -0.00015 0.00004 1.92807 A22 1.89011 -0.00000 -0.00008 0.00002 -0.00005 1.89005 A23 1.86040 0.00000 -0.00011 0.00011 -0.00001 1.86040 A24 1.89617 0.00000 -0.00008 0.00008 0.00000 1.89618 D1 -3.11450 -0.00022 -0.00088 0.00091 0.00003 -3.11447 D2 -0.01329 0.00021 -0.00106 0.00044 -0.00062 -0.01391 D3 0.03663 -0.00022 -0.00034 0.00051 0.00016 0.03679 D4 3.13784 0.00021 -0.00052 0.00003 -0.00049 3.13735 D5 -1.57080 0.00118 0.00000 0.00000 0.00000 -1.57080 D6 1.60908 0.00076 -0.00028 0.00047 0.00019 1.60927 D7 1.60867 0.00077 0.00019 0.00044 0.00063 1.60930 D8 -1.49463 0.00035 -0.00009 0.00091 0.00082 -1.49382 D9 2.07651 -0.00021 0.00137 -0.00014 0.00122 2.07774 D10 -2.14457 -0.00019 0.00166 0.00003 0.00169 -2.14288 D11 -0.03301 -0.00021 0.00143 -0.00025 0.00118 -0.03183 D12 -1.10340 0.00020 0.00117 -0.00060 0.00057 -1.10283 D13 0.95870 0.00022 0.00147 -0.00042 0.00104 0.95974 D14 3.07026 0.00020 0.00123 -0.00070 0.00053 3.07079 D15 0.03692 -0.00022 -0.00067 0.00053 -0.00014 0.03678 D16 -3.11379 -0.00024 -0.00091 0.00023 -0.00067 -3.11446 D17 3.13770 0.00022 -0.00035 0.00002 -0.00033 3.13737 D18 -0.01300 0.00021 -0.00059 -0.00028 -0.00087 -0.01387 D19 0.95705 0.00022 0.00192 0.00024 0.00216 0.95921 D20 3.06817 0.00022 0.00187 0.00023 0.00210 3.07027 D21 -1.10549 0.00021 0.00189 0.00025 0.00213 -1.10336 D22 -2.14578 -0.00021 0.00162 0.00072 0.00234 -2.14344 D23 -0.03466 -0.00020 0.00157 0.00071 0.00229 -0.03237 D24 2.07486 -0.00021 0.00159 0.00073 0.00232 2.07718 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004555 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-1.942566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205064 -0.902727 2.072938 2 6 0 -0.242801 -0.052586 1.721635 3 6 0 1.029260 0.052546 2.503966 4 6 0 1.149717 0.902650 3.521276 5 1 0 0.321855 1.524486 3.841141 6 1 0 2.079263 0.996509 4.072106 7 1 0 -2.115975 -0.996522 1.491812 8 1 0 -1.117079 -1.524637 2.956019 9 6 0 -0.339356 0.819176 0.495091 10 1 0 -0.306836 1.876697 0.773858 11 1 0 0.504369 0.647942 -0.180594 12 1 0 -1.262479 0.631747 -0.055427 13 6 0 2.167509 -0.819102 2.036848 14 1 0 2.389590 -0.648209 0.978897 15 1 0 3.075410 -0.631301 2.612012 16 1 0 1.904405 -1.876669 2.134011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331203 0.000000 3 C 2.467901 1.497075 0.000000 4 C 3.301827 2.467852 1.331205 0.000000 5 H 3.368884 2.701537 2.110703 1.083674 0.000000 6 H 4.288423 3.466598 2.110127 1.084564 1.849483 7 H 1.084557 2.110121 3.466627 4.288393 4.221118 8 H 1.083672 2.110687 2.701598 3.368917 3.485845 9 C 2.490782 1.507880 2.548805 3.373737 3.482917 10 H 3.196814 2.150469 2.847095 3.258622 3.150798 11 H 3.225699 2.160434 2.799441 3.766323 4.120193 12 H 2.624470 2.160094 3.483968 4.322601 4.300040 13 C 3.373802 2.548823 1.507839 2.490755 3.486304 14 H 3.766064 2.799269 2.160414 3.225854 4.145910 15 H 4.322815 3.483994 2.160104 2.624512 3.706783 16 H 3.259001 2.847424 2.150492 3.196666 4.121481 6 7 8 9 10 6 H 0.000000 7 H 5.313201 0.000000 8 H 4.221188 1.849486 0.000000 9 C 4.321597 2.728843 3.486327 0.000000 10 H 4.164929 3.470422 4.121576 1.094130 0.000000 11 H 4.548324 3.516732 4.145785 1.094414 1.754671 12 H 5.323234 2.402845 3.706743 1.091034 1.775069 13 C 2.728829 4.321663 3.482984 3.368285 3.871028 14 H 3.517007 4.548023 4.119935 3.135990 3.699717 15 H 2.402904 5.323412 4.300391 4.271518 4.594394 16 H 3.470150 4.165397 3.151030 3.871447 4.563700 11 12 13 14 15 11 H 0.000000 12 H 1.771349 0.000000 13 C 3.136129 4.271697 0.000000 14 H 2.564856 4.005711 1.094433 0.000000 15 H 4.005667 5.246695 1.091040 1.771355 0.000000 16 H 3.700156 4.595100 1.094126 1.754653 1.775016 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7312666 2.5921902 2.5338069 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3920139653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.25D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000067 0.000131 0.000019 Rot= 1.000000 0.000012 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) = -234.694712263 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582954 0.001007946 0.000826530 2 6 0.000639746 -0.001938384 -0.000799146 3 6 0.000405456 0.001948164 -0.000918736 4 6 -0.000464462 -0.001008397 0.000896373 5 1 -0.000002003 0.000000860 -0.000001605 6 1 -0.000001181 0.000002155 -0.000000795 7 1 -0.000000736 -0.000002688 0.000001285 8 1 0.000000880 -0.000001018 0.000000881 9 6 -0.000003025 0.000004887 0.000008272 10 1 -0.000001172 -0.000004265 -0.000002143 11 1 0.000003439 -0.000003839 -0.000002225 12 1 0.000000100 -0.000001320 -0.000001781 13 6 0.000012077 -0.000012463 -0.000016120 14 1 0.000000581 0.000003305 0.000004983 15 1 -0.000002027 0.000003049 0.000000387 16 1 -0.000004717 0.000002007 0.000003840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948164 RMS 0.000533950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183944 RMS 0.000239997 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 46 out of 61 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= -2.03D-07 DEPred=-1.94D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.47D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00247 0.00276 0.01238 0.01884 0.02988 Eigenvalues --- 0.03274 0.03634 0.03694 0.05834 0.06155 Eigenvalues --- 0.06804 0.06898 0.11056 0.12659 0.13022 Eigenvalues --- 0.14365 0.14483 0.14735 0.15055 0.15924 Eigenvalues --- 0.16002 0.16199 0.17566 0.18543 0.19368 Eigenvalues --- 0.23826 0.30071 0.30943 0.33488 0.33845 Eigenvalues --- 0.34153 0.34235 0.34737 0.34799 0.34958 Eigenvalues --- 0.35536 0.35611 0.35925 0.37291 0.58278 Eigenvalues --- 0.593771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.35328873D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11601 -0.12849 0.01248 Iteration 1 RMS(Cart)= 0.00012258 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51561 -0.00000 -0.00000 -0.00000 -0.00001 2.51560 R2 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R3 2.04784 0.00000 0.00000 -0.00000 0.00000 2.04785 R4 2.82906 0.00000 0.00002 0.00000 0.00002 2.82908 R5 2.84948 -0.00000 0.00001 -0.00003 -0.00001 2.84947 R6 2.51561 -0.00000 -0.00000 -0.00000 -0.00001 2.51561 R7 2.84940 0.00001 -0.00000 0.00003 0.00003 2.84944 R8 2.04785 0.00000 -0.00000 0.00001 0.00000 2.04785 R9 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R10 2.06761 -0.00000 -0.00001 -0.00001 -0.00001 2.06759 R11 2.06814 0.00000 -0.00000 0.00001 0.00001 2.06816 R12 2.06176 0.00000 -0.00000 0.00000 0.00000 2.06176 R13 2.06818 -0.00000 0.00000 -0.00001 -0.00001 2.06817 R14 2.06177 -0.00000 -0.00000 -0.00000 -0.00000 2.06176 R15 2.06760 0.00000 0.00001 -0.00001 -0.00000 2.06760 A1 2.11875 0.00000 0.00002 0.00000 0.00002 2.11878 A2 2.12100 -0.00000 -0.00001 -0.00000 -0.00001 2.12099 A3 2.04339 -0.00000 -0.00001 -0.00000 -0.00001 2.04338 A4 2.11899 -0.00002 -0.00007 0.00002 -0.00005 2.11894 A5 2.13837 0.00004 0.00000 0.00004 0.00004 2.13841 A6 2.02515 -0.00000 0.00006 -0.00005 0.00001 2.02516 A7 2.11892 -0.00001 0.00001 0.00002 0.00002 2.11894 A8 2.02522 -0.00001 -0.00001 -0.00004 -0.00004 2.02517 A9 2.13838 0.00004 -0.00000 0.00002 0.00002 2.13840 A10 2.12103 -0.00000 0.00001 -0.00002 -0.00002 2.12101 A11 2.11875 0.00000 -0.00001 0.00003 0.00001 2.11876 A12 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 A13 1.92799 0.00000 0.00002 -0.00001 0.00001 1.92800 A14 1.94162 -0.00000 -0.00002 -0.00002 -0.00004 1.94158 A15 1.94475 0.00000 -0.00004 0.00004 0.00001 1.94476 A16 1.86044 0.00000 0.00003 -0.00002 0.00002 1.86046 A17 1.89626 -0.00000 0.00001 -0.00000 0.00001 1.89627 A18 1.89008 -0.00000 -0.00001 -0.00000 -0.00001 1.89006 A19 1.94162 0.00000 -0.00000 -0.00000 -0.00001 1.94161 A20 1.94481 -0.00000 0.00000 -0.00002 -0.00002 1.94479 A21 1.92807 -0.00001 -0.00000 -0.00004 -0.00004 1.92803 A22 1.89005 0.00000 -0.00000 0.00000 0.00000 1.89006 A23 1.86040 0.00001 0.00000 0.00005 0.00005 1.86045 A24 1.89618 0.00000 0.00000 0.00002 0.00003 1.89620 D1 -3.11447 -0.00022 0.00003 -0.00001 0.00003 -3.11445 D2 -0.01391 0.00022 -0.00004 0.00001 -0.00003 -0.01394 D3 0.03679 -0.00022 0.00003 -0.00002 0.00001 0.03680 D4 3.13735 0.00022 -0.00004 -0.00000 -0.00004 3.13731 D5 -1.57080 0.00118 0.00000 0.00000 0.00000 -1.57080 D6 1.60927 0.00077 0.00003 -0.00005 -0.00002 1.60925 D7 1.60930 0.00077 0.00007 -0.00002 0.00005 1.60935 D8 -1.49382 0.00035 0.00010 -0.00007 0.00003 -1.49379 D9 2.07774 -0.00021 0.00009 -0.00004 0.00006 2.07779 D10 -2.14288 -0.00021 0.00014 -0.00008 0.00006 -2.14282 D11 -0.03183 -0.00021 0.00009 -0.00006 0.00003 -0.03181 D12 -1.10283 0.00021 0.00003 -0.00002 0.00001 -1.10283 D13 0.95974 0.00021 0.00007 -0.00006 0.00001 0.95975 D14 3.07079 0.00021 0.00002 -0.00004 -0.00002 3.07076 D15 0.03678 -0.00022 0.00001 -0.00003 -0.00002 0.03676 D16 -3.11446 -0.00022 -0.00005 0.00003 -0.00001 -3.11447 D17 3.13737 0.00022 -0.00003 0.00002 -0.00000 3.13737 D18 -0.01387 0.00022 -0.00008 0.00009 0.00001 -0.01386 D19 0.95921 0.00021 0.00018 0.00009 0.00027 0.95948 D20 3.07027 0.00021 0.00018 0.00008 0.00025 3.07053 D21 -1.10336 0.00021 0.00018 0.00006 0.00024 -1.10311 D22 -2.14344 -0.00021 0.00022 0.00004 0.00025 -2.14318 D23 -0.03237 -0.00021 0.00021 0.00002 0.00023 -0.03214 D24 2.07718 -0.00021 0.00021 0.00001 0.00022 2.07740 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-4.002351D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4971 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5079 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3312 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5078 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,12) 1.091 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R14 R(13,15) 1.091 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3957 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5245 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0776 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.5196 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0326 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.405 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.0363 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.5201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5258 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3955 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.0765 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.4655 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.2465 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.4261 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5956 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6478 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2934 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.2465 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.4295 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.4704 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.2922 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.5929 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6429 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.446 -DE/DX = -0.0002 ! ! D2 D(7,1,2,9) -0.7971 -DE/DX = 0.0002 ! ! D3 D(8,1,2,3) 2.1079 -DE/DX = -0.0002 ! ! D4 D(8,1,2,9) 179.7569 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) -90.0 -DE/DX = 0.0012 ! ! D6 D(1,2,3,13) 92.2045 -DE/DX = 0.0008 ! ! D7 D(9,2,3,4) 92.2061 -DE/DX = 0.0008 ! ! D8 D(9,2,3,13) -85.5894 -DE/DX = 0.0003 ! ! D9 D(1,2,9,10) 119.0455 -DE/DX = -0.0002 ! ! D10 D(1,2,9,11) -122.7779 -DE/DX = -0.0002 ! ! D11 D(1,2,9,12) -1.8238 -DE/DX = -0.0002 ! ! D12 D(3,2,9,10) -63.1875 -DE/DX = 0.0002 ! ! D13 D(3,2,9,11) 54.9891 -DE/DX = 0.0002 ! ! D14 D(3,2,9,12) 175.9432 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) 2.1075 -DE/DX = -0.0002 ! ! D16 D(2,3,4,6) -178.4454 -DE/DX = -0.0002 ! ! D17 D(13,3,4,5) 179.7583 -DE/DX = 0.0002 ! ! D18 D(13,3,4,6) -0.7946 -DE/DX = 0.0002 ! ! D19 D(2,3,13,14) 54.9587 -DE/DX = 0.0002 ! ! D20 D(2,3,13,15) 175.9137 -DE/DX = 0.0002 ! ! D21 D(2,3,13,16) -63.2177 -DE/DX = 0.0002 ! ! D22 D(4,3,13,14) -122.8098 -DE/DX = -0.0002 ! ! D23 D(4,3,13,15) -1.8549 -DE/DX = -0.0002 ! ! D24 D(4,3,13,16) 119.0137 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01867616 RMS(Int)= 0.01033695 Iteration 2 RMS(Cart)= 0.00033234 RMS(Int)= 0.01033627 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.01033627 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033627 Iteration 1 RMS(Cart)= 0.01145657 RMS(Int)= 0.00634556 Iteration 2 RMS(Cart)= 0.00703177 RMS(Int)= 0.00705762 Iteration 3 RMS(Cart)= 0.00431685 RMS(Int)= 0.00807007 Iteration 4 RMS(Cart)= 0.00265045 RMS(Int)= 0.00883718 Iteration 5 RMS(Cart)= 0.00162742 RMS(Int)= 0.00934903 Iteration 6 RMS(Cart)= 0.00099930 RMS(Int)= 0.00967612 Iteration 7 RMS(Cart)= 0.00061362 RMS(Int)= 0.00988128 Iteration 8 RMS(Cart)= 0.00037680 RMS(Int)= 0.01000878 Iteration 9 RMS(Cart)= 0.00023138 RMS(Int)= 0.01008763 Iteration 10 RMS(Cart)= 0.00014208 RMS(Int)= 0.01013625 Iteration 11 RMS(Cart)= 0.00008725 RMS(Int)= 0.01016617 Iteration 12 RMS(Cart)= 0.00005358 RMS(Int)= 0.01018458 Iteration 13 RMS(Cart)= 0.00003290 RMS(Int)= 0.01019590 Iteration 14 RMS(Cart)= 0.00002020 RMS(Int)= 0.01020285 Iteration 15 RMS(Cart)= 0.00001241 RMS(Int)= 0.01020712 Iteration 16 RMS(Cart)= 0.00000762 RMS(Int)= 0.01020974 Iteration 17 RMS(Cart)= 0.00000468 RMS(Int)= 0.01021135 Iteration 18 RMS(Cart)= 0.00000287 RMS(Int)= 0.01021234 Iteration 19 RMS(Cart)= 0.00000176 RMS(Int)= 0.01021295 Iteration 20 RMS(Cart)= 0.00000108 RMS(Int)= 0.01021332 Iteration 21 RMS(Cart)= 0.00000067 RMS(Int)= 0.01021355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218009 -0.869055 2.100253 2 6 0 -0.236609 -0.057466 1.712236 3 6 0 1.034841 0.057502 2.494201 4 6 0 1.131242 0.868995 3.545188 5 1 0 0.289538 1.462968 3.881631 6 1 0 2.054240 0.957666 4.107776 7 1 0 -2.136472 -0.957756 1.530303 8 1 0 -1.138519 -1.463075 3.003183 9 6 0 -0.329368 0.794155 0.471319 10 1 0 -0.275387 1.855699 0.730917 11 1 0 0.504714 0.595901 -0.209002 12 1 0 -1.260899 0.613616 -0.067233 13 6 0 2.184166 -0.794085 2.017189 14 1 0 2.414912 -0.596030 0.965820 15 1 0 3.085110 -0.613384 2.605436 16 1 0 1.928284 -1.855652 2.086372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331308 0.000000 3 C 2.467598 1.497088 0.000000 4 C 3.260005 2.467601 1.331310 0.000000 5 H 3.299142 2.700894 2.110871 1.083727 0.000000 6 H 4.251432 3.466568 2.110236 1.084571 1.849499 7 H 1.084567 2.110237 3.466565 4.251438 4.156221 8 H 1.083725 2.110859 2.700873 3.299111 3.372350 9 C 2.491863 1.507892 2.548681 3.404064 3.529956 10 H 3.191849 2.150508 2.838904 3.297318 3.224962 11 H 3.232109 2.160463 2.806815 3.815895 4.187050 12 H 2.626434 2.160099 3.484341 4.340177 4.326521 13 C 3.404014 2.548677 1.507875 2.491840 3.487127 14 H 3.815704 2.806734 2.160474 3.232220 4.154353 15 H 4.340208 3.484346 2.160107 2.626439 3.708791 16 H 3.297382 2.839052 2.150517 3.191727 4.113598 6 7 8 9 10 6 H 0.000000 7 H 5.279609 0.000000 8 H 4.156179 1.849495 0.000000 9 C 4.351109 2.730616 3.487141 0.000000 10 H 4.199619 3.466725 4.113690 1.094157 0.000000 11 H 4.600704 3.523477 4.154242 1.094456 1.754735 12 H 5.342211 2.405818 3.708784 1.091046 1.775119 13 C 2.730580 4.351064 3.529868 3.351130 3.837349 14 H 3.523626 4.600498 4.186823 3.115801 3.647446 15 H 2.405808 5.342230 4.326571 4.265475 4.571994 16 H 3.466511 4.199723 3.224894 3.837560 4.524107 11 12 13 14 15 11 H 0.000000 12 H 1.771384 0.000000 13 C 3.115853 4.265549 0.000000 14 H 2.539638 4.005250 1.094462 0.000000 15 H 4.005230 5.247521 1.091049 1.771386 0.000000 16 H 3.647657 4.572328 1.094159 1.754734 1.775078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7306494 2.6347777 2.4918840 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3786622555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.04D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001421 -0.000014 -0.002331 Rot= 1.000000 0.000004 -0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694959482 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318863 0.000668380 0.000533552 2 6 -0.000075838 0.001290555 0.000684401 3 6 -0.000578819 -0.001291277 0.000381106 4 6 -0.000328337 -0.000664405 0.000522034 5 1 0.000089259 0.000060235 -0.000212616 6 1 0.000101481 0.000067651 -0.000120406 7 1 0.000060150 -0.000066558 -0.000143982 8 1 0.000149041 -0.000061177 -0.000176089 9 6 0.000387829 -0.001023195 -0.000772026 10 1 -0.000050811 -0.000116349 0.000177685 11 1 -0.000110738 0.000093370 -0.000176408 12 1 0.000061770 -0.000004837 -0.000061349 13 6 0.000520175 0.001016762 -0.000702087 14 1 0.000207773 -0.000092172 0.000020361 15 1 0.000025955 0.000005158 -0.000082394 16 1 -0.000140027 0.000117860 0.000128219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291277 RMS 0.000454645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168261 RMS 0.000295287 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 47 out of 61 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 0.00276 0.01238 0.01881 0.02988 Eigenvalues --- 0.03274 0.03633 0.03694 0.05834 0.06155 Eigenvalues --- 0.06804 0.06898 0.11056 0.12660 0.13024 Eigenvalues --- 0.14364 0.14481 0.14740 0.15055 0.15925 Eigenvalues --- 0.16002 0.16198 0.17575 0.18554 0.19380 Eigenvalues --- 0.23838 0.30071 0.30943 0.33489 0.33844 Eigenvalues --- 0.34153 0.34235 0.34736 0.34799 0.34959 Eigenvalues --- 0.35536 0.35611 0.35925 0.37291 0.58278 Eigenvalues --- 0.593761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17350504D-04 EMin= 2.47211958D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03370917 RMS(Int)= 0.00036015 Iteration 2 RMS(Cart)= 0.00054207 RMS(Int)= 0.00006801 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006801 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000592 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000648 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000685 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51581 -0.00019 0.00000 0.00020 0.00020 2.51601 R2 2.04953 0.00003 0.00000 0.00012 0.00012 2.04965 R3 2.04794 -0.00010 0.00000 -0.00035 -0.00035 2.04760 R4 2.82909 -0.00018 0.00000 -0.00201 -0.00201 2.82707 R5 2.84950 0.00007 0.00000 0.00048 0.00048 2.84999 R6 2.51581 -0.00019 0.00000 0.00023 0.00023 2.51604 R7 2.84947 0.00008 0.00000 0.00065 0.00065 2.85013 R8 2.04795 -0.00010 0.00000 -0.00034 -0.00034 2.04760 R9 2.04954 0.00003 0.00000 0.00009 0.00009 2.04963 R10 2.06766 -0.00007 0.00000 -0.00001 -0.00001 2.06764 R11 2.06822 0.00001 0.00000 -0.00041 -0.00041 2.06781 R12 2.06178 -0.00002 0.00000 -0.00016 -0.00016 2.06161 R13 2.06823 0.00001 0.00000 -0.00050 -0.00050 2.06773 R14 2.06178 -0.00002 0.00000 -0.00018 -0.00018 2.06160 R15 2.06766 -0.00007 0.00000 0.00006 0.00006 2.06773 A1 2.11878 -0.00004 0.00000 -0.00003 -0.00003 2.11874 A2 2.12106 -0.00006 0.00000 -0.00094 -0.00094 2.12012 A3 2.04331 0.00011 0.00000 0.00098 0.00098 2.04429 A4 2.11840 -0.00019 0.00000 -0.00058 -0.00080 2.11760 A5 2.13981 -0.00029 0.00000 -0.00207 -0.00229 2.13753 A6 2.02497 0.00048 0.00000 0.00259 0.00237 2.02734 A7 2.11841 -0.00020 0.00000 -0.00020 -0.00042 2.11799 A8 2.02498 0.00048 0.00000 0.00228 0.00207 2.02705 A9 2.13980 -0.00029 0.00000 -0.00214 -0.00235 2.13745 A10 2.12107 -0.00006 0.00000 -0.00097 -0.00097 2.12010 A11 2.11876 -0.00004 0.00000 -0.00008 -0.00008 2.11869 A12 2.04331 0.00011 0.00000 0.00106 0.00106 2.04437 A13 1.92800 -0.00035 0.00000 -0.00022 -0.00022 1.92778 A14 1.94160 0.00037 0.00000 0.00195 0.00195 1.94354 A15 1.94473 0.00005 0.00000 -0.00087 -0.00087 1.94387 A16 1.86046 0.00004 0.00000 0.00098 0.00098 1.86144 A17 1.89629 0.00007 0.00000 -0.00047 -0.00047 1.89582 A18 1.89006 -0.00018 0.00000 -0.00137 -0.00137 1.88869 A19 1.94163 0.00037 0.00000 0.00212 0.00212 1.94375 A20 1.94476 0.00005 0.00000 -0.00099 -0.00099 1.94377 A21 1.92803 -0.00036 0.00000 -0.00046 -0.00047 1.92756 A22 1.89005 -0.00018 0.00000 -0.00132 -0.00132 1.88873 A23 1.86045 0.00004 0.00000 0.00115 0.00115 1.86159 A24 1.89622 0.00007 0.00000 -0.00046 -0.00046 1.89576 D1 -3.13411 0.00027 0.00000 0.01863 0.01859 -3.11551 D2 0.00573 -0.00001 0.00000 -0.02192 -0.02188 -0.01615 D3 0.01714 -0.00003 0.00000 0.01745 0.01741 0.03455 D4 -3.12620 -0.00032 0.00000 -0.02310 -0.02306 3.13392 D5 -1.46608 0.00064 0.00000 0.00000 -0.00000 -1.46608 D6 1.67706 0.00090 0.00000 0.03751 0.03754 1.71460 D7 1.67716 0.00090 0.00000 0.03802 0.03804 1.71520 D8 -1.46289 0.00117 0.00000 0.07553 0.07559 -1.38730 D9 2.05911 0.00006 0.00000 0.02122 0.02122 2.08033 D10 -2.16149 0.00012 0.00000 0.02354 0.02354 -2.13795 D11 -0.05049 0.00017 0.00000 0.02254 0.02254 -0.02795 D12 -1.08415 -0.00021 0.00000 -0.01730 -0.01730 -1.10144 D13 0.97844 -0.00015 0.00000 -0.01499 -0.01498 0.96346 D14 3.08944 -0.00010 0.00000 -0.01598 -0.01598 3.07346 D15 0.01710 -0.00003 0.00000 0.01730 0.01727 0.03437 D16 -3.13414 0.00027 0.00000 0.01851 0.01848 -3.11566 D17 -3.12614 -0.00031 0.00000 -0.02271 -0.02268 3.13437 D18 0.00581 -0.00001 0.00000 -0.02150 -0.02147 -0.01566 D19 0.97817 -0.00015 0.00000 -0.01344 -0.01343 0.96474 D20 3.08921 -0.00009 0.00000 -0.01435 -0.01434 3.07487 D21 -1.08443 -0.00021 0.00000 -0.01591 -0.01590 -1.10033 D22 -2.16186 0.00012 0.00000 0.02458 0.02457 -2.13728 D23 -0.05082 0.00018 0.00000 0.02367 0.02366 -0.02716 D24 2.05872 0.00006 0.00000 0.02211 0.02210 2.08082 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.099008 0.001800 NO RMS Displacement 0.033725 0.001200 NO Predicted change in Energy=-1.106629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235981 -0.852546 2.112287 2 6 0 -0.246817 -0.048183 1.728600 3 6 0 1.024802 0.048680 2.510704 4 6 0 1.128934 0.852610 3.566906 5 1 0 0.288078 1.440382 3.915553 6 1 0 2.057674 0.941236 4.120067 7 1 0 -2.148727 -0.941595 1.533160 8 1 0 -1.167420 -1.440295 3.019983 9 6 0 -0.314321 0.772299 0.464969 10 1 0 -0.247493 1.839285 0.697860 11 1 0 0.521558 0.544261 -0.203355 12 1 0 -1.243571 0.591608 -0.077283 13 6 0 2.182725 -0.772255 2.000790 14 1 0 2.402983 -0.543637 0.953659 15 1 0 3.085596 -0.592749 2.586262 16 1 0 1.943766 -1.839102 2.045426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331414 0.000000 3 C 2.466189 1.496022 0.000000 4 C 3.258266 2.466472 1.331431 0.000000 5 H 3.291208 2.699019 2.110259 1.083545 0.000000 6 H 4.254058 3.465364 2.110339 1.084620 1.849984 7 H 1.084630 2.110366 3.465187 4.254216 4.157839 8 H 1.083541 2.110250 2.698564 3.290863 3.349451 9 C 2.490629 1.508148 2.549883 3.422199 3.565915 10 H 3.197447 2.150573 2.848052 3.331591 3.286260 11 H 3.225247 2.161907 2.804456 3.831299 4.221724 12 H 2.622948 2.159645 3.483958 4.356262 4.359943 13 C 3.421467 2.549714 1.508222 2.490658 3.485938 14 H 3.831437 2.804897 2.162086 3.225177 4.145114 15 H 4.355248 3.483836 2.159633 2.622833 3.704962 16 H 3.329948 2.847178 2.150512 3.197525 4.122341 6 7 8 9 10 6 H 0.000000 7 H 5.284974 0.000000 8 H 4.157296 1.849948 0.000000 9 C 4.360578 2.728279 3.485892 0.000000 10 H 4.222770 3.470693 4.122398 1.094150 0.000000 11 H 4.605347 3.514780 4.145000 1.094236 1.755197 12 H 5.351468 2.400739 3.705062 1.090959 1.774744 13 C 2.728191 4.359912 3.564900 3.313553 3.797858 14 H 3.514289 4.605677 4.221549 3.058471 3.573342 15 H 2.400478 5.350594 4.358279 4.233518 4.537657 16 H 3.470936 4.220952 3.284553 3.796869 4.488662 11 12 13 14 15 11 H 0.000000 12 H 1.770260 0.000000 13 C 3.057932 4.232968 0.000000 14 H 2.462106 3.955880 1.094195 0.000000 15 H 3.955887 5.219087 1.090951 1.770244 0.000000 16 H 3.572130 4.535787 1.094193 1.755297 1.774733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7304343 2.6645774 2.4689630 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4331296277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.18D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.005602 0.003033 0.009029 Rot= 1.000000 -0.000278 -0.000010 0.000467 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695064187 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749377 0.001240766 0.000928553 2 6 0.000885568 -0.002420920 -0.000861021 3 6 0.000422765 0.002397239 -0.001203712 4 6 -0.000519105 -0.001244031 0.001042127 5 1 0.000009266 0.000016766 -0.000007971 6 1 -0.000012322 -0.000016999 0.000009889 7 1 0.000004734 0.000016046 0.000013221 8 1 0.000004715 -0.000010029 -0.000006158 9 6 -0.000033422 -0.000042103 -0.000043425 10 1 -0.000002776 0.000034708 -0.000009214 11 1 -0.000066739 0.000009761 0.000009633 12 1 -0.000006926 0.000018236 0.000021145 13 6 0.000023546 0.000031224 0.000069422 14 1 0.000017476 -0.000005556 0.000038878 15 1 -0.000002921 -0.000016884 0.000010860 16 1 0.000025518 -0.000008223 -0.000012226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420920 RMS 0.000655900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424523 RMS 0.000293800 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 47 out of 61 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= -1.05D-04 DEPred=-1.11D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 9.6547D-01 3.8506D-01 Trust test= 9.46D-01 RLast= 1.28D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00276 0.01346 0.01883 0.02988 Eigenvalues --- 0.03278 0.03634 0.03696 0.05833 0.06145 Eigenvalues --- 0.06811 0.06888 0.11055 0.12659 0.13022 Eigenvalues --- 0.14268 0.14487 0.14737 0.15085 0.15926 Eigenvalues --- 0.16002 0.16199 0.17521 0.18543 0.19256 Eigenvalues --- 0.23825 0.30071 0.30934 0.33496 0.33845 Eigenvalues --- 0.34153 0.34235 0.34737 0.34799 0.34962 Eigenvalues --- 0.35537 0.35611 0.35924 0.37287 0.58278 Eigenvalues --- 0.593901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17733261D-06 EMin= 2.44871544D-03 Quartic linear search produced a step of -0.04178. Iteration 1 RMS(Cart)= 0.00411654 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51601 0.00007 -0.00001 0.00020 0.00020 2.51620 R2 2.04965 -0.00001 -0.00000 -0.00002 -0.00002 2.04963 R3 2.04760 -0.00000 0.00001 -0.00002 -0.00001 2.04759 R4 2.82707 0.00002 0.00008 -0.00017 -0.00008 2.82699 R5 2.84999 0.00004 -0.00002 0.00005 0.00003 2.85002 R6 2.51604 0.00004 -0.00001 0.00016 0.00015 2.51619 R7 2.85013 0.00001 -0.00003 0.00003 0.00000 2.85013 R8 2.04760 -0.00000 0.00001 -0.00002 -0.00000 2.04760 R9 2.04963 -0.00001 -0.00000 -0.00002 -0.00002 2.04961 R10 2.06764 0.00003 0.00000 0.00004 0.00004 2.06769 R11 2.06781 -0.00006 0.00002 -0.00008 -0.00006 2.06774 R12 2.06161 -0.00001 0.00001 -0.00005 -0.00005 2.06157 R13 2.06773 -0.00004 0.00002 -0.00007 -0.00004 2.06769 R14 2.06160 0.00000 0.00001 -0.00002 -0.00001 2.06159 R15 2.06773 0.00000 -0.00000 -0.00003 -0.00003 2.06770 A1 2.11874 -0.00001 0.00000 -0.00007 -0.00006 2.11868 A2 2.12012 0.00001 0.00004 0.00008 0.00012 2.12024 A3 2.04429 0.00000 -0.00004 -0.00001 -0.00005 2.04424 A4 2.11760 -0.00006 0.00003 -0.00061 -0.00057 2.11703 A5 2.13753 -0.00010 0.00010 -0.00081 -0.00070 2.13682 A6 2.02734 0.00019 -0.00010 0.00142 0.00133 2.02867 A7 2.11799 -0.00013 0.00002 -0.00075 -0.00072 2.11727 A8 2.02705 0.00024 -0.00009 0.00156 0.00148 2.02853 A9 2.13745 -0.00010 0.00010 -0.00082 -0.00072 2.13673 A10 2.12010 0.00001 0.00004 0.00005 0.00009 2.12019 A11 2.11869 -0.00000 0.00000 -0.00005 -0.00004 2.11864 A12 2.04437 -0.00000 -0.00004 0.00000 -0.00004 2.04432 A13 1.92778 0.00002 0.00001 0.00033 0.00034 1.92812 A14 1.94354 0.00004 -0.00008 0.00029 0.00020 1.94375 A15 1.94387 -0.00002 0.00004 -0.00035 -0.00031 1.94355 A16 1.86144 -0.00001 -0.00004 0.00007 0.00003 1.86147 A17 1.89582 -0.00002 0.00002 -0.00015 -0.00013 1.89569 A18 1.88869 -0.00001 0.00006 -0.00018 -0.00013 1.88857 A19 1.94375 0.00002 -0.00009 0.00025 0.00016 1.94391 A20 1.94377 -0.00001 0.00004 -0.00034 -0.00030 1.94347 A21 1.92756 0.00004 0.00002 0.00038 0.00039 1.92796 A22 1.88873 -0.00001 0.00006 -0.00023 -0.00017 1.88856 A23 1.86159 -0.00002 -0.00005 0.00009 0.00005 1.86164 A24 1.89576 -0.00002 0.00002 -0.00015 -0.00013 1.89563 D1 -3.11551 -0.00030 -0.00078 -0.00062 -0.00139 -3.11690 D2 -0.01615 0.00027 0.00091 -0.00061 0.00030 -0.01585 D3 0.03455 -0.00030 -0.00073 -0.00111 -0.00183 0.03272 D4 3.13392 0.00028 0.00096 -0.00110 -0.00014 3.13378 D5 -1.46608 0.00142 0.00000 0.00000 0.00000 -1.46608 D6 1.71460 0.00090 -0.00157 0.00027 -0.00130 1.71330 D7 1.71520 0.00089 -0.00159 0.00005 -0.00154 1.71366 D8 -1.38730 0.00036 -0.00316 0.00031 -0.00285 -1.39015 D9 2.08033 -0.00027 -0.00089 0.00547 0.00459 2.08492 D10 -2.13795 -0.00025 -0.00098 0.00595 0.00497 -2.13298 D11 -0.02795 -0.00025 -0.00094 0.00568 0.00473 -0.02321 D12 -1.10144 0.00027 0.00072 0.00543 0.00616 -1.09529 D13 0.96346 0.00029 0.00063 0.00591 0.00654 0.97000 D14 3.07346 0.00029 0.00067 0.00563 0.00630 3.07977 D15 0.03437 -0.00030 -0.00072 -0.00105 -0.00177 0.03260 D16 -3.11566 -0.00030 -0.00077 -0.00089 -0.00166 -3.11732 D17 3.13437 0.00027 0.00095 -0.00128 -0.00033 3.13403 D18 -0.01566 0.00026 0.00090 -0.00112 -0.00022 -0.01588 D19 0.96474 0.00029 0.00056 0.00584 0.00640 0.97115 D20 3.07487 0.00028 0.00060 0.00549 0.00608 3.08095 D21 -1.10033 0.00027 0.00066 0.00532 0.00598 -1.09435 D22 -2.13728 -0.00024 -0.00103 0.00611 0.00508 -2.13220 D23 -0.02716 -0.00025 -0.00099 0.00575 0.00477 -0.02240 D24 2.08082 -0.00026 -0.00092 0.00559 0.00467 2.08549 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013061 0.001800 NO RMS Displacement 0.004117 0.001200 NO Predicted change in Energy=-1.294526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234919 -0.852978 2.111976 2 6 0 -0.246133 -0.048341 1.727529 3 6 0 1.025468 0.048669 2.509560 4 6 0 1.128698 0.853061 3.565595 5 1 0 0.287901 1.441824 3.912706 6 1 0 2.056692 0.941135 4.120074 7 1 0 -2.148382 -0.941538 1.533931 8 1 0 -1.165165 -1.441703 3.018945 9 6 0 -0.316355 0.772907 0.464526 10 1 0 -0.244642 1.839651 0.697180 11 1 0 0.515360 0.541999 -0.207943 12 1 0 -1.248825 0.595695 -0.073279 13 6 0 2.184167 -0.772876 2.002393 14 1 0 2.409895 -0.541419 0.957077 15 1 0 3.084549 -0.596592 2.592644 16 1 0 1.943477 -1.839493 2.042675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331517 0.000000 3 C 2.465845 1.495979 0.000000 4 C 3.257340 2.466004 1.331508 0.000000 5 H 3.290551 2.698293 2.110380 1.083544 0.000000 6 H 4.252764 3.465016 2.110373 1.084609 1.849949 7 H 1.084617 2.110410 3.464922 4.252940 4.156255 8 H 1.083538 2.110411 2.698065 3.290377 3.350364 9 C 2.490252 1.508163 2.550917 3.422168 3.564060 10 H 3.198835 2.150845 2.847019 3.329749 3.283516 11 H 3.223578 2.162041 2.808631 3.835692 4.223881 12 H 2.621867 2.159417 3.484638 4.354338 4.354944 13 C 3.421779 2.550854 1.508223 2.490238 3.485687 14 H 3.836082 2.809129 2.162185 3.223415 4.143893 15 H 4.353685 3.484601 2.159416 2.621732 3.703909 16 H 3.328696 2.846390 2.150785 3.198906 4.123710 6 7 8 9 10 6 H 0.000000 7 H 5.283487 0.000000 8 H 4.155811 1.849904 0.000000 9 C 4.361500 2.727503 3.485690 0.000000 10 H 4.221335 3.472663 4.123741 1.094173 0.000000 11 H 4.611588 3.511484 4.143916 1.094203 1.755207 12 H 5.350699 2.399044 3.704030 1.090935 1.774659 13 C 2.727390 4.361064 3.563528 3.317693 3.798420 14 H 3.511021 4.612021 4.224082 3.066349 3.575417 15 H 2.398779 5.350086 4.353851 4.239170 4.539997 16 H 3.472794 4.220007 3.282529 3.797635 4.487129 11 12 13 14 15 11 H 0.000000 12 H 1.770131 0.000000 13 C 3.065844 4.238730 0.000000 14 H 2.473930 3.967479 1.094172 0.000000 15 H 3.967418 5.225593 1.090944 1.770108 0.000000 16 H 3.574396 4.538524 1.094178 1.755297 1.774630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7323301 2.6620561 2.4686827 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4152159866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.18D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000302 -0.000521 -0.000545 Rot= 1.000000 0.000048 -0.000003 -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) = -234.695065468 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000658408 0.001247696 0.000893645 2 6 0.000700733 -0.002440529 -0.000853285 3 6 0.000484903 0.002418618 -0.001039335 4 6 -0.000528360 -0.001249341 0.000987595 5 1 0.000000249 -0.000001629 0.000002905 6 1 0.000000738 0.000002970 -0.000000880 7 1 0.000002467 0.000008250 0.000003899 8 1 0.000003300 0.000007388 0.000007022 9 6 0.000028121 -0.000006265 -0.000014913 10 1 -0.000000530 0.000009663 0.000005149 11 1 -0.000008618 -0.000002732 0.000003615 12 1 -0.000007654 -0.000001267 0.000003760 13 6 -0.000018555 0.000007703 0.000020276 14 1 -0.000004833 0.000003582 -0.000012055 15 1 0.000000631 0.000001790 0.000001108 16 1 0.000005815 -0.000005897 -0.000008505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440529 RMS 0.000644646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405407 RMS 0.000284914 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 47 out of 61 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= -1.28D-06 DEPred=-1.29D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 9.6547D-01 6.0213D-02 Trust test= 9.90D-01 RLast= 2.01D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00275 0.01392 0.01875 0.02990 Eigenvalues --- 0.03292 0.03638 0.03692 0.05834 0.06165 Eigenvalues --- 0.06806 0.06895 0.11055 0.12660 0.13036 Eigenvalues --- 0.14399 0.14536 0.14762 0.15139 0.15916 Eigenvalues --- 0.15985 0.16187 0.17810 0.18480 0.19740 Eigenvalues --- 0.23825 0.30071 0.31065 0.33459 0.33841 Eigenvalues --- 0.34161 0.34221 0.34744 0.34797 0.34932 Eigenvalues --- 0.35535 0.35611 0.35925 0.37263 0.58282 Eigenvalues --- 0.594721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.53252580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11303 -0.11303 Iteration 1 RMS(Cart)= 0.00055185 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51620 -0.00002 0.00002 -0.00005 -0.00003 2.51617 R2 2.04963 -0.00000 -0.00000 -0.00001 -0.00001 2.04962 R3 2.04759 0.00000 -0.00000 0.00000 0.00000 2.04759 R4 2.82699 -0.00000 -0.00001 0.00000 -0.00000 2.82699 R5 2.85002 0.00000 0.00000 0.00002 0.00002 2.85003 R6 2.51619 -0.00001 0.00002 -0.00003 -0.00001 2.51617 R7 2.85013 -0.00002 0.00000 -0.00004 -0.00004 2.85008 R8 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R9 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R10 2.06769 0.00001 0.00000 0.00002 0.00002 2.06771 R11 2.06774 -0.00001 -0.00001 -0.00000 -0.00001 2.06773 R12 2.06157 0.00000 -0.00001 0.00002 0.00001 2.06158 R13 2.06769 0.00001 -0.00000 0.00004 0.00003 2.06772 R14 2.06159 0.00000 -0.00000 0.00000 0.00000 2.06159 R15 2.06770 0.00000 -0.00000 0.00001 0.00001 2.06770 A1 2.11868 -0.00000 -0.00001 -0.00002 -0.00003 2.11865 A2 2.12024 -0.00001 0.00001 -0.00004 -0.00003 2.12021 A3 2.04424 0.00001 -0.00001 0.00006 0.00005 2.04430 A4 2.11703 0.00002 -0.00006 0.00022 0.00016 2.11719 A5 2.13682 0.00004 -0.00008 0.00007 -0.00001 2.13681 A6 2.02867 -0.00004 0.00015 -0.00030 -0.00015 2.02852 A7 2.11727 -0.00002 -0.00008 0.00005 -0.00003 2.11725 A8 2.02853 -0.00002 0.00017 -0.00020 -0.00003 2.02850 A9 2.13673 0.00005 -0.00008 0.00012 0.00004 2.13678 A10 2.12019 0.00000 0.00001 -0.00000 0.00001 2.12020 A11 2.11864 0.00000 -0.00001 0.00001 0.00000 2.11865 A12 2.04432 -0.00000 -0.00000 -0.00001 -0.00001 2.04431 A13 1.92812 -0.00000 0.00004 -0.00004 0.00000 1.92812 A14 1.94375 0.00000 0.00002 -0.00002 0.00001 1.94376 A15 1.94355 -0.00001 -0.00004 0.00001 -0.00003 1.94353 A16 1.86147 0.00000 0.00000 0.00002 0.00002 1.86149 A17 1.89569 0.00000 -0.00001 0.00001 -0.00001 1.89568 A18 1.88857 0.00000 -0.00001 0.00002 0.00000 1.88857 A19 1.94391 -0.00001 0.00002 -0.00013 -0.00011 1.94380 A20 1.94347 -0.00000 -0.00003 0.00004 0.00000 1.94347 A21 1.92796 0.00002 0.00004 0.00010 0.00014 1.92810 A22 1.88856 0.00001 -0.00002 0.00002 -0.00000 1.88855 A23 1.86164 -0.00001 0.00001 -0.00006 -0.00005 1.86159 A24 1.89563 -0.00000 -0.00002 0.00003 0.00002 1.89565 D1 -3.11690 -0.00027 -0.00016 -0.00007 -0.00023 -3.11713 D2 -0.01585 0.00026 0.00003 -0.00038 -0.00035 -0.01619 D3 0.03272 -0.00026 -0.00021 0.00034 0.00014 0.03286 D4 3.13378 0.00027 -0.00002 0.00003 0.00001 3.13379 D5 -1.46608 0.00141 0.00000 0.00000 0.00000 -1.46608 D6 1.71330 0.00091 -0.00015 0.00050 0.00035 1.71365 D7 1.71366 0.00091 -0.00017 0.00029 0.00011 1.71377 D8 -1.39015 0.00042 -0.00032 0.00078 0.00046 -1.38969 D9 2.08492 -0.00025 0.00052 0.00044 0.00096 2.08588 D10 -2.13298 -0.00025 0.00056 0.00044 0.00100 -2.13198 D11 -0.02321 -0.00025 0.00053 0.00046 0.00099 -0.02222 D12 -1.09529 0.00025 0.00070 0.00016 0.00085 -1.09444 D13 0.97000 0.00025 0.00074 0.00015 0.00089 0.97089 D14 3.07977 0.00026 0.00071 0.00017 0.00088 3.08065 D15 0.03260 -0.00026 -0.00020 0.00043 0.00023 0.03283 D16 -3.11732 -0.00026 -0.00019 0.00032 0.00013 -3.11719 D17 3.13403 0.00026 -0.00004 -0.00010 -0.00014 3.13389 D18 -0.01588 0.00026 -0.00003 -0.00022 -0.00024 -0.01612 D19 0.97115 0.00025 0.00072 -0.00033 0.00039 0.97154 D20 3.08095 0.00025 0.00069 -0.00037 0.00031 3.08127 D21 -1.09435 0.00025 0.00068 -0.00024 0.00044 -1.09391 D22 -2.13220 -0.00025 0.00057 0.00017 0.00075 -2.13146 D23 -0.02240 -0.00025 0.00054 0.00013 0.00067 -0.02173 D24 2.08549 -0.00024 0.00053 0.00026 0.00079 2.08628 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002213 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-2.787917D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235083 -0.853043 2.112016 2 6 0 -0.246204 -0.048497 1.727676 3 6 0 1.025397 0.048580 2.509696 4 6 0 1.128589 0.853055 3.565663 5 1 0 0.287716 1.441668 3.912844 6 1 0 2.056603 0.941287 4.120083 7 1 0 -2.148554 -0.941359 1.533957 8 1 0 -1.165505 -1.441658 3.019070 9 6 0 -0.316165 0.772627 0.464566 10 1 0 -0.243471 1.839358 0.697037 11 1 0 0.515098 0.540896 -0.208170 12 1 0 -1.248993 0.596124 -0.072861 13 6 0 2.184196 -0.772633 2.002292 14 1 0 2.410003 -0.540524 0.957117 15 1 0 3.084495 -0.596568 2.592736 16 1 0 1.943666 -1.839315 2.041867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331500 0.000000 3 C 2.465936 1.495977 0.000000 4 C 3.257423 2.465977 1.331501 0.000000 5 H 3.290532 2.698262 2.110378 1.083544 0.000000 6 H 4.252899 3.464996 2.110369 1.084609 1.849944 7 H 1.084611 2.110371 3.464969 4.252930 4.156120 8 H 1.083539 2.110382 2.698207 3.290492 3.350262 9 C 2.490242 1.508173 2.550802 3.422073 3.564114 10 H 3.199138 2.150865 2.846515 3.329318 3.283555 11 H 3.223268 2.162051 2.808839 3.836096 4.224435 12 H 2.621825 2.159411 3.484574 4.354052 4.354568 13 C 3.421984 2.550810 1.508199 2.490241 3.485682 14 H 3.836419 2.809143 2.162100 3.223135 4.143611 15 H 4.353807 3.484576 2.159398 2.621748 3.703926 16 H 3.328979 2.846275 2.150868 3.199245 4.124025 6 7 8 9 10 6 H 0.000000 7 H 5.283535 0.000000 8 H 4.156036 1.849931 0.000000 9 C 4.361339 2.727453 3.485675 0.000000 10 H 4.220677 3.473063 4.123961 1.094185 0.000000 11 H 4.611976 3.511001 4.143673 1.094198 1.755229 12 H 5.350409 2.398943 3.703993 1.090940 1.774668 13 C 2.727424 4.361253 3.563977 3.317263 3.797336 14 H 3.510699 4.612359 4.224683 3.065773 3.573850 15 H 2.398822 5.350206 4.354130 4.238903 4.539028 16 H 3.473253 4.220257 3.283292 3.796967 4.486065 11 12 13 14 15 11 H 0.000000 12 H 1.770134 0.000000 13 C 3.065516 4.238696 0.000000 14 H 2.473465 3.967502 1.094190 0.000000 15 H 3.967456 5.225615 1.090946 1.770122 0.000000 16 H 3.573357 4.538338 1.094181 1.755280 1.774647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322875 2.6623349 2.4686080 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4169863283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.18D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000004 -0.000133 0.000060 Rot= 1.000000 0.000005 0.000005 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.695065500 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666817 0.001259115 0.000918822 2 6 0.000722869 -0.002427026 -0.000877050 3 6 0.000470667 0.002415152 -0.001045254 4 6 -0.000527645 -0.001256026 0.001003745 5 1 0.000000524 -0.000000312 0.000000681 6 1 0.000001455 0.000003144 -0.000001673 7 1 0.000002149 -0.000001538 0.000000509 8 1 0.000001618 0.000001873 0.000003087 9 6 0.000009428 0.000005379 -0.000009857 10 1 -0.000001909 0.000000484 0.000002186 11 1 -0.000006166 -0.000002620 0.000002094 12 1 -0.000002739 -0.000002770 0.000001391 13 6 -0.000003914 0.000005199 0.000004901 14 1 -0.000000545 -0.000000083 -0.000002183 15 1 0.000000361 0.000000957 -0.000000705 16 1 0.000000664 -0.000000928 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427026 RMS 0.000646584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408421 RMS 0.000285405 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 47 out of 61 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= -3.21D-08 DEPred=-2.79D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.84D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00214 0.00272 0.01397 0.01808 0.02989 Eigenvalues --- 0.03247 0.03615 0.03785 0.05834 0.06191 Eigenvalues --- 0.06754 0.06879 0.11049 0.12667 0.13042 Eigenvalues --- 0.14440 0.14582 0.14660 0.15129 0.15735 Eigenvalues --- 0.15931 0.16196 0.17630 0.18030 0.19610 Eigenvalues --- 0.23702 0.30078 0.31154 0.33353 0.33824 Eigenvalues --- 0.34099 0.34163 0.34743 0.34779 0.34892 Eigenvalues --- 0.35532 0.35607 0.35924 0.37245 0.58292 Eigenvalues --- 0.593121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.77970491D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25408 -0.26011 0.00603 Iteration 1 RMS(Cart)= 0.00013568 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51617 -0.00000 -0.00001 0.00000 -0.00001 2.51616 R2 2.04962 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R3 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R4 2.82699 0.00000 -0.00000 0.00001 0.00001 2.82700 R5 2.85003 0.00001 0.00000 0.00002 0.00003 2.85006 R6 2.51617 -0.00000 -0.00000 0.00000 -0.00000 2.51617 R7 2.85008 -0.00001 -0.00001 -0.00001 -0.00002 2.85006 R8 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R9 2.04961 0.00000 0.00000 0.00000 0.00000 2.04962 R10 2.06771 0.00000 0.00001 -0.00000 0.00000 2.06771 R11 2.06773 -0.00001 -0.00000 -0.00001 -0.00002 2.06772 R12 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R13 2.06772 0.00000 0.00001 -0.00000 0.00001 2.06773 R14 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R15 2.06770 0.00000 0.00000 0.00000 0.00000 2.06771 A1 2.11865 0.00000 -0.00001 0.00001 0.00000 2.11865 A2 2.12021 -0.00000 -0.00001 -0.00001 -0.00002 2.12020 A3 2.04430 0.00000 0.00001 0.00000 0.00001 2.04431 A4 2.11719 -0.00001 0.00004 -0.00001 0.00004 2.11723 A5 2.13681 0.00003 0.00000 -0.00001 -0.00001 2.13681 A6 2.02852 -0.00001 -0.00005 0.00002 -0.00003 2.02849 A7 2.11725 -0.00002 -0.00000 -0.00003 -0.00003 2.11722 A8 2.02850 -0.00000 -0.00002 0.00003 0.00001 2.02851 A9 2.13678 0.00004 0.00002 -0.00000 0.00001 2.13679 A10 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A11 2.11865 -0.00000 0.00000 0.00000 0.00000 2.11865 A12 2.04431 -0.00000 -0.00000 -0.00000 -0.00001 2.04431 A13 1.92812 -0.00000 -0.00000 -0.00001 -0.00002 1.92810 A14 1.94376 0.00000 0.00000 0.00001 0.00001 1.94377 A15 1.94353 -0.00000 -0.00000 -0.00003 -0.00004 1.94349 A16 1.86149 0.00000 0.00001 0.00004 0.00004 1.86154 A17 1.89568 0.00000 -0.00000 0.00000 0.00000 1.89569 A18 1.88857 0.00000 0.00000 -0.00000 -0.00000 1.88857 A19 1.94380 -0.00000 -0.00003 0.00002 -0.00001 1.94379 A20 1.94347 0.00000 0.00000 -0.00000 0.00000 1.94347 A21 1.92810 0.00000 0.00003 -0.00002 0.00002 1.92811 A22 1.88855 0.00000 0.00000 -0.00000 -0.00000 1.88855 A23 1.86159 -0.00000 -0.00001 0.00000 -0.00001 1.86158 A24 1.89565 -0.00000 0.00001 -0.00000 0.00000 1.89565 D1 -3.11713 -0.00026 -0.00005 0.00006 0.00001 -3.11711 D2 -0.01619 0.00027 -0.00009 0.00013 0.00004 -0.01615 D3 0.03286 -0.00026 0.00005 -0.00002 0.00002 0.03288 D4 3.13379 0.00027 0.00000 0.00004 0.00005 3.13384 D5 -1.46608 0.00141 0.00000 0.00000 0.00000 -1.46608 D6 1.71365 0.00091 0.00010 0.00001 0.00011 1.71376 D7 1.71377 0.00091 0.00004 -0.00006 -0.00002 1.71375 D8 -1.38969 0.00041 0.00013 -0.00005 0.00009 -1.38960 D9 2.08588 -0.00025 0.00022 0.00000 0.00022 2.08610 D10 -2.13198 -0.00025 0.00022 0.00005 0.00027 -2.13171 D11 -0.02222 -0.00025 0.00022 0.00003 0.00025 -0.02197 D12 -1.09444 0.00025 0.00018 0.00006 0.00024 -1.09419 D13 0.97089 0.00025 0.00019 0.00011 0.00030 0.97118 D14 3.08065 0.00025 0.00019 0.00009 0.00027 3.08092 D15 0.03283 -0.00026 0.00007 0.00004 0.00011 0.03293 D16 -3.11719 -0.00026 0.00004 0.00006 0.00010 -3.11708 D17 3.13389 0.00026 -0.00003 0.00003 -0.00001 3.13388 D18 -0.01612 0.00026 -0.00006 0.00005 -0.00001 -0.01614 D19 0.97154 0.00025 0.00006 -0.00007 -0.00001 0.97152 D20 3.08127 0.00025 0.00004 -0.00006 -0.00002 3.08125 D21 -1.09391 0.00025 0.00007 -0.00008 -0.00001 -1.09392 D22 -2.13146 -0.00025 0.00016 -0.00006 0.00010 -2.13136 D23 -0.02173 -0.00025 0.00014 -0.00005 0.00009 -0.02164 D24 2.08628 -0.00025 0.00017 -0.00007 0.00011 2.08638 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-3.288974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.496 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5082 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3315 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5082 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0909 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3896 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4793 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1295 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3059 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.4304 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2256 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3092 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.2246 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.4283 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4784 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3894 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1305 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.4732 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.369 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.3558 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6558 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6146 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2072 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.3716 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.3525 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.4718 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.2062 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.6611 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.6126 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.5983 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -0.9278 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 1.8825 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) 179.553 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) -84.0 -DE/DX = 0.0014 ! ! D6 D(1,2,3,13) 98.1849 -DE/DX = 0.0009 ! ! D7 D(9,2,3,4) 98.1918 -DE/DX = 0.0009 ! ! D8 D(9,2,3,13) -79.6234 -DE/DX = 0.0004 ! ! D9 D(1,2,9,10) 119.5122 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -122.1536 -DE/DX = -0.0002 ! ! D11 D(1,2,9,12) -1.2733 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -62.7065 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 55.6277 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) 176.508 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 1.8808 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -178.6017 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) 179.5587 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -0.9238 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 55.665 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) 176.5435 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -62.6767 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -122.1235 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) -1.2449 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 119.5349 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01866109 RMS(Int)= 0.01033503 Iteration 2 RMS(Cart)= 0.00033352 RMS(Int)= 0.01033435 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.01033435 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033435 Iteration 1 RMS(Cart)= 0.01144247 RMS(Int)= 0.00634212 Iteration 2 RMS(Cart)= 0.00702035 RMS(Int)= 0.00705392 Iteration 3 RMS(Cart)= 0.00430820 RMS(Int)= 0.00806558 Iteration 4 RMS(Cart)= 0.00264414 RMS(Int)= 0.00883177 Iteration 5 RMS(Cart)= 0.00162294 RMS(Int)= 0.00934279 Iteration 6 RMS(Cart)= 0.00099618 RMS(Int)= 0.00966923 Iteration 7 RMS(Cart)= 0.00061148 RMS(Int)= 0.00987391 Iteration 8 RMS(Cart)= 0.00037535 RMS(Int)= 0.01000106 Iteration 9 RMS(Cart)= 0.00023041 RMS(Int)= 0.01007966 Iteration 10 RMS(Cart)= 0.00014143 RMS(Int)= 0.01012811 Iteration 11 RMS(Cart)= 0.00008682 RMS(Int)= 0.01015792 Iteration 12 RMS(Cart)= 0.00005329 RMS(Int)= 0.01017625 Iteration 13 RMS(Cart)= 0.00003271 RMS(Int)= 0.01018751 Iteration 14 RMS(Cart)= 0.00002008 RMS(Int)= 0.01019443 Iteration 15 RMS(Cart)= 0.00001233 RMS(Int)= 0.01019868 Iteration 16 RMS(Cart)= 0.00000757 RMS(Int)= 0.01020128 Iteration 17 RMS(Cart)= 0.00000464 RMS(Int)= 0.01020289 Iteration 18 RMS(Cart)= 0.00000285 RMS(Int)= 0.01020387 Iteration 19 RMS(Cart)= 0.00000175 RMS(Int)= 0.01020447 Iteration 20 RMS(Cart)= 0.00000107 RMS(Int)= 0.01020484 Iteration 21 RMS(Cart)= 0.00000066 RMS(Int)= 0.01020507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247076 -0.817971 2.137927 2 6 0 -0.240298 -0.053853 1.718775 3 6 0 1.030686 0.053839 2.500424 4 6 0 1.110811 0.817966 3.588020 5 1 0 0.256637 1.377440 3.950727 6 1 0 2.032615 0.900879 4.153527 7 1 0 -2.167639 -0.900859 1.570401 8 1 0 -1.185400 -1.377481 3.063842 9 6 0 -0.306988 0.746166 0.441979 10 1 0 -0.213004 1.815344 0.654927 11 1 0 0.513783 0.487613 -0.233899 12 1 0 -1.247741 0.577201 -0.083960 13 6 0 2.200271 -0.746163 1.983938 14 1 0 2.433423 -0.487377 0.946632 15 1 0 3.093956 -0.577422 2.586463 16 1 0 1.967750 -1.815323 1.995867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331604 0.000000 3 C 2.465696 1.495985 0.000000 4 C 3.215383 2.465692 1.331606 0.000000 5 H 3.219818 2.697620 2.110557 1.083596 0.000000 6 H 4.215859 3.464919 2.110472 1.084618 1.849956 7 H 1.084616 2.110469 3.464920 4.215848 4.090686 8 H 1.083593 2.110549 2.697620 3.219834 3.233515 9 C 2.491291 1.508206 2.550663 3.451504 3.609362 10 H 3.194205 2.150910 2.838225 3.369018 3.357770 11 H 3.229664 2.162119 2.816358 3.882350 4.285908 12 H 2.623602 2.159404 3.484849 4.370832 4.379752 13 C 3.451532 2.550682 1.508208 2.491285 3.486497 14 H 3.882596 2.816546 2.162142 3.229575 4.152171 15 H 4.370768 3.484861 2.159393 2.623564 3.705817 16 H 3.368977 2.838139 2.150915 3.194293 4.116202 6 7 8 9 10 6 H 0.000000 7 H 5.249851 0.000000 8 H 4.090716 1.849954 0.000000 9 C 4.390133 2.729112 3.486496 0.000000 10 H 4.256672 3.469359 4.116134 1.094222 0.000000 11 H 4.661239 3.517581 4.152216 1.094223 1.755306 12 H 5.368594 2.401622 3.705851 1.090952 1.774720 13 C 2.729098 4.390169 3.609366 3.300156 3.761846 14 H 3.517396 4.661526 4.286111 3.047319 3.520112 15 H 2.401563 5.368555 4.379597 4.232862 4.515766 16 H 3.469504 4.256608 3.357772 3.761679 4.442472 11 12 13 14 15 11 H 0.000000 12 H 1.770162 0.000000 13 C 3.047170 4.232762 0.000000 14 H 2.455459 3.968175 1.094227 0.000000 15 H 3.968128 5.226342 1.090956 1.770158 0.000000 16 H 3.519857 4.515444 1.094217 1.755331 1.774695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7315613 2.7067510 2.4292997 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4231750318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.95D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001391 -0.000052 -0.002232 Rot= 1.000000 0.000002 0.000003 -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) = -234.695366895 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465638 0.000832050 0.000609963 2 6 0.000193853 0.000985315 0.000578673 3 6 -0.000598396 -0.000986086 0.000085075 4 6 -0.000334756 -0.000831915 0.000690987 5 1 0.000106022 0.000097079 -0.000222985 6 1 0.000083383 0.000063224 -0.000108176 7 1 0.000059229 -0.000063664 -0.000121449 8 1 0.000151662 -0.000096375 -0.000192503 9 6 0.000329092 -0.001066449 -0.000725848 10 1 -0.000050848 -0.000097811 0.000165232 11 1 -0.000118984 0.000077635 -0.000169364 12 1 0.000053137 0.000004932 -0.000047202 13 6 0.000496765 0.001070682 -0.000619586 14 1 0.000202274 -0.000080233 0.000029587 15 1 0.000018331 -0.000004834 -0.000069272 16 1 -0.000125127 0.000096451 0.000116867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070682 RMS 0.000436925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189132 RMS 0.000309461 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00214 0.00272 0.01399 0.01806 0.02989 Eigenvalues --- 0.03247 0.03614 0.03785 0.05834 0.06190 Eigenvalues --- 0.06754 0.06879 0.11049 0.12667 0.13044 Eigenvalues --- 0.14438 0.14585 0.14663 0.15129 0.15735 Eigenvalues --- 0.15931 0.16196 0.17631 0.18040 0.19625 Eigenvalues --- 0.23713 0.30078 0.31154 0.33355 0.33823 Eigenvalues --- 0.34099 0.34163 0.34743 0.34778 0.34892 Eigenvalues --- 0.35532 0.35607 0.35924 0.37244 0.58292 Eigenvalues --- 0.593111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97425955D-04 EMin= 2.13852631D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03224095 RMS(Int)= 0.00038706 Iteration 2 RMS(Cart)= 0.00052522 RMS(Int)= 0.00005904 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005904 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000786 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000860 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000910 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51637 -0.00010 0.00000 0.00052 0.00052 2.51689 R2 2.04963 0.00002 0.00000 -0.00001 -0.00001 2.04962 R3 2.04769 -0.00011 0.00000 -0.00032 -0.00032 2.04738 R4 2.82700 -0.00022 0.00000 -0.00209 -0.00209 2.82491 R5 2.85010 0.00008 0.00000 0.00087 0.00087 2.85096 R6 2.51637 -0.00010 0.00000 0.00052 0.00052 2.51689 R7 2.85010 0.00007 0.00000 0.00036 0.00036 2.85046 R8 2.04770 -0.00011 0.00000 -0.00037 -0.00037 2.04733 R9 2.04963 0.00002 0.00000 0.00006 0.00006 2.04969 R10 2.06778 -0.00007 0.00000 0.00004 0.00004 2.06782 R11 2.06778 -0.00000 0.00000 -0.00069 -0.00069 2.06709 R12 2.06160 -0.00002 0.00000 -0.00017 -0.00017 2.06143 R13 2.06779 -0.00000 0.00000 -0.00049 -0.00049 2.06730 R14 2.06161 -0.00002 0.00000 -0.00022 -0.00022 2.06139 R15 2.06777 -0.00007 0.00000 0.00007 0.00007 2.06784 A1 2.11865 -0.00004 0.00000 -0.00006 -0.00006 2.11859 A2 2.12026 -0.00006 0.00000 -0.00090 -0.00090 2.11936 A3 2.04425 0.00010 0.00000 0.00097 0.00097 2.04521 A4 2.11670 -0.00018 0.00000 -0.00101 -0.00118 2.11552 A5 2.13818 -0.00036 0.00000 -0.00326 -0.00343 2.13476 A6 2.02830 0.00053 0.00000 0.00422 0.00405 2.03235 A7 2.11669 -0.00017 0.00000 -0.00150 -0.00168 2.11501 A8 2.02832 0.00053 0.00000 0.00450 0.00431 2.03263 A9 2.13817 -0.00035 0.00000 -0.00304 -0.00323 2.13494 A10 2.12027 -0.00006 0.00000 -0.00069 -0.00069 2.11958 A11 2.11865 -0.00004 0.00000 -0.00014 -0.00014 2.11851 A12 2.04424 0.00010 0.00000 0.00084 0.00084 2.04509 A13 1.92811 -0.00032 0.00000 0.00029 0.00029 1.92839 A14 1.94378 0.00035 0.00000 0.00205 0.00204 1.94583 A15 1.94346 0.00005 0.00000 -0.00181 -0.00181 1.94166 A16 1.86154 0.00004 0.00000 0.00162 0.00162 1.86315 A17 1.89570 0.00006 0.00000 -0.00057 -0.00057 1.89513 A18 1.88857 -0.00017 0.00000 -0.00152 -0.00152 1.88705 A19 1.94381 0.00035 0.00000 0.00203 0.00203 1.94584 A20 1.94344 0.00005 0.00000 -0.00138 -0.00137 1.94206 A21 1.92811 -0.00032 0.00000 0.00046 0.00046 1.92857 A22 1.88855 -0.00017 0.00000 -0.00149 -0.00149 1.88706 A23 1.86158 0.00003 0.00000 0.00102 0.00101 1.86259 A24 1.89566 0.00006 0.00000 -0.00063 -0.00063 1.89503 D1 -3.13674 0.00022 0.00000 0.01591 0.01585 -3.12089 D2 0.00349 0.00002 0.00000 -0.02009 -0.02003 -0.01655 D3 0.01325 -0.00010 0.00000 0.01332 0.01327 0.02652 D4 -3.12971 -0.00030 0.00000 -0.02267 -0.02262 3.13086 D5 -1.36136 0.00081 0.00000 0.00000 -0.00000 -1.36136 D6 1.78153 0.00100 0.00000 0.03516 0.03519 1.81672 D7 1.78152 0.00100 0.00000 0.03384 0.03388 1.81539 D8 -1.35878 0.00119 0.00000 0.06900 0.06907 -1.28971 D9 2.06740 0.00003 0.00000 0.03151 0.03151 2.09891 D10 -2.15040 0.00009 0.00000 0.03502 0.03502 -2.11538 D11 -0.04067 0.00015 0.00000 0.03325 0.03324 -0.00743 D12 -1.07549 -0.00016 0.00000 -0.00278 -0.00278 -1.07827 D13 0.98989 -0.00010 0.00000 0.00073 0.00073 0.99062 D14 3.09962 -0.00005 0.00000 -0.00105 -0.00104 3.09858 D15 0.01331 -0.00010 0.00000 0.01425 0.01419 0.02749 D16 -3.13671 0.00022 0.00000 0.01622 0.01616 -3.12055 D17 -3.12966 -0.00030 0.00000 -0.02315 -0.02309 3.13043 D18 0.00350 0.00002 0.00000 -0.02118 -0.02112 -0.01762 D19 0.99023 -0.00010 0.00000 -0.00192 -0.00192 0.98832 D20 3.09995 -0.00005 0.00000 -0.00337 -0.00337 3.09658 D21 -1.07522 -0.00016 0.00000 -0.00477 -0.00477 -1.07999 D22 -2.15005 0.00009 0.00000 0.03371 0.03371 -2.11633 D23 -0.04034 0.00015 0.00000 0.03226 0.03226 -0.00808 D24 2.06768 0.00003 0.00000 0.03086 0.03086 2.09854 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.108818 0.001800 NO RMS Displacement 0.032255 0.001200 NO Predicted change in Energy=-1.006155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262499 -0.802019 2.147963 2 6 0 -0.248434 -0.045295 1.732095 3 6 0 1.022568 0.044471 2.513857 4 6 0 1.108365 0.801976 3.605978 5 1 0 0.255173 1.356868 3.977349 6 1 0 2.034359 0.884658 4.164693 7 1 0 -2.178738 -0.884170 1.573387 8 1 0 -1.209309 -1.357225 3.076796 9 6 0 -0.295791 0.725189 0.435877 10 1 0 -0.176577 1.796760 0.622685 11 1 0 0.515726 0.430029 -0.235572 12 1 0 -1.241350 0.566079 -0.084295 13 6 0 2.201075 -0.725037 1.971417 14 1 0 2.432936 -0.430907 0.943558 15 1 0 3.092350 -0.564461 2.579510 16 1 0 1.981932 -1.796914 1.950288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331880 0.000000 3 C 2.464134 1.494877 0.000000 4 C 3.212414 2.463780 1.331879 0.000000 5 H 3.211039 2.694596 2.110235 1.083402 0.000000 6 H 4.216794 3.463162 2.110662 1.084649 1.850293 7 H 1.084611 2.110681 3.463412 4.216581 4.089646 8 H 1.083426 2.110133 2.694982 3.211510 3.212787 9 C 2.489604 1.508665 2.553322 3.468010 3.639314 10 H 3.203022 2.151538 2.843413 3.397162 3.410819 11 H 3.218892 2.163697 2.822216 3.904749 4.321530 12 H 2.618228 2.158456 3.485369 4.381201 4.400214 13 C 3.468924 2.553315 1.508397 2.489492 3.484914 14 H 3.904427 2.821388 2.163553 3.219157 4.140373 15 H 4.382622 3.485468 2.158496 2.618584 3.700681 16 H 3.399298 2.844348 2.151439 3.202914 4.127592 6 7 8 9 10 6 H 0.000000 7 H 5.252981 0.000000 8 H 4.090347 1.850354 0.000000 9 C 4.399898 2.725703 3.485028 0.000000 10 H 4.273873 3.478486 4.127567 1.094245 0.000000 11 H 4.677100 3.501369 4.140266 1.093857 1.756087 12 H 5.374538 2.393706 3.700354 1.090860 1.774299 13 C 2.725688 4.400739 3.640363 3.270379 3.719108 14 H 3.502184 4.676501 4.321426 3.006701 3.446014 15 H 2.394180 5.375767 4.402277 4.211635 4.482233 16 H 3.478099 4.276252 3.412678 3.720547 4.397293 11 12 13 14 15 11 H 0.000000 12 H 1.768816 0.000000 13 C 3.007553 4.212270 0.000000 14 H 2.409823 3.943455 1.093969 0.000000 15 H 3.943690 5.211040 1.090841 1.768900 0.000000 16 H 3.447755 4.484731 1.094253 1.755814 1.774229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7346088 2.7324003 2.4081019 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4577111681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.04D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004406 0.001933 0.007390 Rot= 1.000000 -0.000203 0.000018 0.000312 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695468741 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637580 0.001349898 0.000932790 2 6 0.000807871 -0.002617540 -0.000896289 3 6 0.000327550 0.002737105 -0.001126272 4 6 -0.000472914 -0.001398277 0.001067563 5 1 0.000005508 0.000023776 -0.000019432 6 1 -0.000017718 -0.000031841 0.000013705 7 1 -0.000024672 0.000043820 0.000025242 8 1 -0.000002270 -0.000021691 -0.000024602 9 6 -0.000106838 -0.000109140 0.000083554 10 1 0.000022576 -0.000008100 -0.000034552 11 1 0.000044711 -0.000001833 -0.000032891 12 1 0.000003450 0.000027562 -0.000000807 13 6 0.000045093 0.000004180 -0.000012180 14 1 0.000001201 0.000017341 0.000017385 15 1 -0.000003905 -0.000013823 0.000017283 16 1 0.000007938 -0.000001438 -0.000010497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737105 RMS 0.000701762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530782 RMS 0.000311486 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 48 out of 61 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= -1.02D-04 DEPred=-1.01D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 9.6547D-01 3.8576D-01 Trust test= 1.01D+00 RLast= 1.29D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00271 0.01412 0.01807 0.02989 Eigenvalues --- 0.03242 0.03615 0.03815 0.05833 0.06186 Eigenvalues --- 0.06756 0.06873 0.11049 0.12666 0.13040 Eigenvalues --- 0.14444 0.14561 0.14688 0.15141 0.15736 Eigenvalues --- 0.15932 0.16195 0.17616 0.18032 0.19546 Eigenvalues --- 0.23705 0.30082 0.31157 0.33352 0.33824 Eigenvalues --- 0.34100 0.34163 0.34743 0.34780 0.34891 Eigenvalues --- 0.35532 0.35607 0.35924 0.37247 0.58293 Eigenvalues --- 0.593191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82572756D-06 EMin= 2.08260322D-03 Quartic linear search produced a step of 0.03167. Iteration 1 RMS(Cart)= 0.00473330 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51689 0.00002 0.00002 0.00008 0.00010 2.51699 R2 2.04962 0.00000 -0.00000 0.00001 0.00001 2.04962 R3 2.04738 -0.00001 -0.00001 -0.00003 -0.00004 2.04734 R4 2.82491 -0.00004 -0.00007 -0.00011 -0.00018 2.82473 R5 2.85096 -0.00006 0.00003 -0.00021 -0.00018 2.85078 R6 2.51689 0.00004 0.00002 0.00010 0.00012 2.51701 R7 2.85046 0.00003 0.00001 0.00007 0.00008 2.85054 R8 2.04733 0.00000 -0.00001 0.00000 -0.00001 2.04732 R9 2.04969 -0.00001 0.00000 -0.00004 -0.00003 2.04966 R10 2.06782 -0.00001 0.00000 -0.00007 -0.00007 2.06775 R11 2.06709 0.00005 -0.00002 0.00023 0.00020 2.06729 R12 2.06143 -0.00001 -0.00001 -0.00003 -0.00003 2.06140 R13 2.06730 -0.00001 -0.00002 0.00005 0.00003 2.06733 R14 2.06139 0.00000 -0.00001 0.00000 -0.00001 2.06138 R15 2.06784 0.00000 0.00000 -0.00003 -0.00003 2.06781 A1 2.11859 -0.00001 -0.00000 -0.00012 -0.00012 2.11847 A2 2.11936 0.00002 -0.00003 0.00019 0.00016 2.11953 A3 2.04521 -0.00001 0.00003 -0.00007 -0.00004 2.04517 A4 2.11552 -0.00006 -0.00004 -0.00038 -0.00043 2.11509 A5 2.13476 -0.00001 -0.00011 -0.00034 -0.00045 2.13431 A6 2.03235 0.00009 0.00013 0.00069 0.00081 2.03316 A7 2.11501 0.00002 -0.00005 0.00008 0.00002 2.11503 A8 2.03263 0.00005 0.00014 0.00040 0.00053 2.03316 A9 2.13494 -0.00004 -0.00010 -0.00047 -0.00058 2.13437 A10 2.11958 -0.00000 -0.00002 0.00008 0.00006 2.11963 A11 2.11851 -0.00000 -0.00000 -0.00008 -0.00008 2.11842 A12 2.04509 0.00000 0.00003 0.00000 0.00003 2.04511 A13 1.92839 0.00003 0.00001 0.00058 0.00059 1.92899 A14 1.94583 -0.00000 0.00006 -0.00034 -0.00027 1.94556 A15 1.94166 0.00003 -0.00006 0.00012 0.00006 1.94171 A16 1.86315 -0.00003 0.00005 -0.00032 -0.00027 1.86289 A17 1.89513 -0.00002 -0.00002 0.00004 0.00002 1.89515 A18 1.88705 -0.00000 -0.00005 -0.00011 -0.00016 1.88689 A19 1.94584 -0.00002 0.00006 -0.00036 -0.00029 1.94554 A20 1.94206 -0.00001 -0.00004 -0.00012 -0.00017 1.94190 A21 1.92857 0.00002 0.00001 0.00046 0.00048 1.92905 A22 1.88706 0.00001 -0.00005 -0.00007 -0.00011 1.88695 A23 1.86259 0.00000 0.00003 0.00004 0.00007 1.86266 A24 1.89503 -0.00001 -0.00002 0.00005 0.00003 1.89507 D1 -3.12089 -0.00033 0.00050 -0.00153 -0.00103 -3.12191 D2 -0.01655 0.00023 -0.00063 -0.00259 -0.00323 -0.01977 D3 0.02652 -0.00030 0.00042 -0.00053 -0.00011 0.02641 D4 3.13086 0.00025 -0.00072 -0.00160 -0.00231 3.12855 D5 -1.36136 0.00153 -0.00000 0.00000 0.00000 -1.36136 D6 1.81672 0.00098 0.00111 -0.00029 0.00082 1.81755 D7 1.81539 0.00101 0.00107 0.00103 0.00210 1.81750 D8 -1.28971 0.00046 0.00219 0.00074 0.00293 -1.28678 D9 2.09891 -0.00024 0.00100 0.00713 0.00813 2.10704 D10 -2.11538 -0.00026 0.00111 0.00690 0.00801 -2.10738 D11 -0.00743 -0.00025 0.00105 0.00661 0.00766 0.00023 D12 -1.07827 0.00029 -0.00009 0.00609 0.00600 -1.07227 D13 0.99062 0.00026 0.00002 0.00586 0.00588 0.99651 D14 3.09858 0.00028 -0.00003 0.00557 0.00553 3.10411 D15 0.02749 -0.00032 0.00045 -0.00143 -0.00098 0.02651 D16 -3.12055 -0.00032 0.00051 -0.00170 -0.00119 -3.12174 D17 3.13043 0.00026 -0.00073 -0.00110 -0.00183 3.12860 D18 -0.01762 0.00026 -0.00067 -0.00137 -0.00204 -0.01966 D19 0.98832 0.00030 -0.00006 0.00741 0.00735 0.99566 D20 3.09658 0.00029 -0.00011 0.00699 0.00688 3.10346 D21 -1.07999 0.00029 -0.00015 0.00729 0.00714 -1.07286 D22 -2.11633 -0.00026 0.00107 0.00710 0.00817 -2.10817 D23 -0.00808 -0.00026 0.00102 0.00668 0.00770 -0.00037 D24 2.09854 -0.00027 0.00098 0.00698 0.00796 2.10650 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015705 0.001800 NO RMS Displacement 0.004734 0.001200 NO Predicted change in Energy=-1.044535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262441 -0.801917 2.148578 2 6 0 -0.248696 -0.044788 1.732504 3 6 0 1.022251 0.044727 2.514209 4 6 0 1.108076 0.801827 3.606685 5 1 0 0.255156 1.357259 3.977860 6 1 0 2.033823 0.883400 4.165939 7 1 0 -2.179184 -0.883355 1.574696 8 1 0 -1.208883 -1.357465 3.077163 9 6 0 -0.296268 0.723506 0.435107 10 1 0 -0.170211 1.794787 0.618833 11 1 0 0.511334 0.422249 -0.238528 12 1 0 -1.244393 0.568600 -0.081616 13 6 0 2.201562 -0.723379 1.971414 14 1 0 2.437928 -0.422597 0.946492 15 1 0 3.090662 -0.568082 2.584039 16 1 0 1.981069 -1.794772 1.942213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331932 0.000000 3 C 2.463800 1.494785 0.000000 4 C 3.212075 2.463766 1.331943 0.000000 5 H 3.211140 2.694667 2.110320 1.083397 0.000000 6 H 4.216088 3.463095 2.110655 1.084631 1.850289 7 H 1.084615 2.110659 3.463120 4.216029 4.089200 8 H 1.083407 2.110257 2.694627 3.211111 3.213159 9 C 2.489255 1.508568 2.553800 3.469470 3.640991 10 H 3.205614 2.151850 2.842028 3.398124 3.414005 11 H 3.216075 2.163501 2.825087 3.909712 4.326407 12 H 2.617710 2.158399 3.485745 4.380875 4.398861 13 C 3.469420 2.553689 1.508438 2.489192 3.484735 14 H 3.909173 2.824625 2.163393 3.216264 4.137823 15 H 4.381075 3.485723 2.158411 2.617844 3.699969 16 H 3.398339 2.842230 2.151805 3.205450 4.130125 6 7 8 9 10 6 H 0.000000 7 H 5.252179 0.000000 8 H 4.089260 1.850316 0.000000 9 C 4.401590 2.725076 3.484790 0.000000 10 H 4.274383 3.481680 4.130244 1.094208 0.000000 11 H 4.682944 3.497323 4.137672 1.093965 1.755971 12 H 5.374711 2.392776 3.699847 1.090843 1.774270 13 C 2.725035 4.401580 3.640862 3.269995 3.714288 14 H 3.497681 4.682378 4.325849 3.008470 3.438974 15 H 2.392931 5.374890 4.399134 4.213953 4.480901 16 H 3.481428 4.274746 3.413963 3.714748 4.389108 11 12 13 14 15 11 H 0.000000 12 H 1.768789 0.000000 13 C 3.008849 4.214112 0.000000 14 H 2.414498 3.949552 1.093985 0.000000 15 H 3.949756 5.214448 1.090838 1.768838 0.000000 16 H 3.439612 4.481630 1.094236 1.755860 1.774234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7356871 2.7329886 2.4068358 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4548825807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.04D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000209 -0.000498 0.000279 Rot= 1.000000 0.000061 -0.000006 -0.000102 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) = -234.695469834 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675040 0.001451265 0.000969934 2 6 0.000759938 -0.002796644 -0.000929897 3 6 0.000442539 0.002828505 -0.001076616 4 6 -0.000532938 -0.001454804 0.001041137 5 1 -0.000006632 -0.000001280 -0.000000425 6 1 -0.000002919 -0.000000681 -0.000000412 7 1 -0.000003317 -0.000003882 -0.000000533 8 1 -0.000004044 0.000002235 0.000001086 9 6 -0.000005316 -0.000021014 0.000032686 10 1 0.000002476 0.000012337 -0.000011087 11 1 0.000014246 -0.000001185 -0.000003623 12 1 0.000002925 0.000005937 0.000003333 13 6 0.000007576 -0.000031444 -0.000035790 14 1 0.000001319 0.000008882 0.000002632 15 1 -0.000003886 0.000002104 0.000004945 16 1 0.000003074 -0.000000331 0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828505 RMS 0.000730447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564453 RMS 0.000317023 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 48 out of 61 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= 2.60D-02 DXNew= 9.6547D-01 7.7929D-02 Trust test= 1.05D+00 RLast= 2.60D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00195 0.00269 0.01398 0.01798 0.02988 Eigenvalues --- 0.03297 0.03618 0.03822 0.05840 0.06184 Eigenvalues --- 0.06739 0.06857 0.11049 0.12654 0.13041 Eigenvalues --- 0.14430 0.14587 0.14646 0.15155 0.15701 Eigenvalues --- 0.15932 0.16195 0.17632 0.17990 0.20072 Eigenvalues --- 0.23688 0.30032 0.31148 0.33332 0.33828 Eigenvalues --- 0.34117 0.34163 0.34742 0.34784 0.34922 Eigenvalues --- 0.35532 0.35605 0.35924 0.37412 0.58315 Eigenvalues --- 0.593371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.51742316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11124 -0.11124 Iteration 1 RMS(Cart)= 0.00060515 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51699 -0.00000 0.00001 -0.00001 -0.00000 2.51698 R2 2.04962 0.00000 0.00000 0.00001 0.00001 2.04964 R3 2.04734 -0.00000 -0.00000 -0.00000 -0.00001 2.04734 R4 2.82473 -0.00003 -0.00002 -0.00005 -0.00007 2.82466 R5 2.85078 -0.00002 -0.00002 -0.00005 -0.00007 2.85071 R6 2.51701 -0.00001 0.00001 -0.00003 -0.00002 2.51699 R7 2.85054 0.00003 0.00001 0.00008 0.00009 2.85062 R8 2.04732 0.00000 -0.00000 0.00001 0.00001 2.04733 R9 2.04966 -0.00000 -0.00000 -0.00000 -0.00001 2.04965 R10 2.06775 0.00001 -0.00001 0.00004 0.00003 2.06778 R11 2.06729 0.00001 0.00002 0.00002 0.00004 2.06734 R12 2.06140 -0.00001 -0.00000 -0.00001 -0.00001 2.06138 R13 2.06733 -0.00000 0.00000 0.00001 0.00001 2.06734 R14 2.06138 -0.00000 -0.00000 0.00000 0.00000 2.06139 R15 2.06781 -0.00000 -0.00000 -0.00001 -0.00001 2.06779 A1 2.11847 0.00000 -0.00001 0.00002 0.00000 2.11847 A2 2.11953 0.00000 0.00002 0.00000 0.00002 2.11954 A3 2.04517 -0.00000 -0.00000 -0.00002 -0.00002 2.04515 A4 2.11509 -0.00002 -0.00005 0.00004 -0.00001 2.11508 A5 2.13431 0.00007 -0.00005 0.00013 0.00008 2.13438 A6 2.03316 -0.00003 0.00009 -0.00017 -0.00008 2.03308 A7 2.11503 -0.00001 0.00000 0.00006 0.00006 2.11509 A8 2.03316 -0.00003 0.00006 -0.00016 -0.00010 2.03306 A9 2.13437 0.00006 -0.00006 0.00010 0.00003 2.13440 A10 2.11963 -0.00001 0.00001 -0.00005 -0.00004 2.11959 A11 2.11842 0.00000 -0.00001 0.00003 0.00002 2.11845 A12 2.04511 0.00000 0.00000 0.00002 0.00002 2.04513 A13 1.92899 0.00002 0.00007 0.00007 0.00014 1.92912 A14 1.94556 -0.00001 -0.00003 -0.00004 -0.00007 1.94549 A15 1.94171 0.00000 0.00001 0.00003 0.00004 1.94175 A16 1.86289 -0.00001 -0.00003 -0.00005 -0.00008 1.86281 A17 1.89515 -0.00001 0.00000 -0.00005 -0.00005 1.89510 A18 1.88689 0.00000 -0.00002 0.00004 0.00002 1.88691 A19 1.94554 -0.00000 -0.00003 -0.00003 -0.00006 1.94548 A20 1.94190 -0.00001 -0.00002 -0.00007 -0.00009 1.94181 A21 1.92905 0.00001 0.00005 0.00005 0.00010 1.92915 A22 1.88695 0.00000 -0.00001 -0.00001 -0.00002 1.88693 A23 1.86266 0.00001 0.00001 0.00008 0.00009 1.86275 A24 1.89507 0.00000 0.00000 -0.00001 -0.00001 1.89506 D1 -3.12191 -0.00029 -0.00011 0.00027 0.00016 -3.12176 D2 -0.01977 0.00029 -0.00036 0.00016 -0.00020 -0.01997 D3 0.02641 -0.00029 -0.00001 0.00025 0.00024 0.02665 D4 3.12855 0.00029 -0.00026 0.00014 -0.00012 3.12843 D5 -1.36136 0.00156 0.00000 0.00000 0.00000 -1.36136 D6 1.81755 0.00101 0.00009 0.00012 0.00021 1.81775 D7 1.81750 0.00101 0.00023 0.00010 0.00034 1.81783 D8 -1.28678 0.00046 0.00033 0.00022 0.00054 -1.28624 D9 2.10704 -0.00027 0.00090 -0.00023 0.00068 2.10771 D10 -2.10738 -0.00028 0.00089 -0.00027 0.00062 -2.10675 D11 0.00023 -0.00028 0.00085 -0.00023 0.00062 0.00085 D12 -1.07227 0.00028 0.00067 -0.00033 0.00034 -1.07193 D13 0.99651 0.00028 0.00065 -0.00037 0.00028 0.99679 D14 3.10411 0.00028 0.00062 -0.00033 0.00028 3.10439 D15 0.02651 -0.00029 -0.00011 0.00022 0.00011 0.02662 D16 -3.12174 -0.00029 -0.00013 0.00008 -0.00005 -3.12179 D17 3.12860 0.00029 -0.00020 0.00009 -0.00011 3.12849 D18 -0.01966 0.00029 -0.00023 -0.00004 -0.00027 -0.01992 D19 0.99566 0.00029 0.00082 0.00028 0.00109 0.99676 D20 3.10346 0.00028 0.00077 0.00020 0.00096 3.10442 D21 -1.07286 0.00028 0.00079 0.00017 0.00096 -1.07189 D22 -2.10817 -0.00027 0.00091 0.00039 0.00130 -2.10687 D23 -0.00037 -0.00028 0.00086 0.00031 0.00117 0.00080 D24 2.10650 -0.00028 0.00089 0.00029 0.00117 2.10767 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002550 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-3.034459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262514 -0.801885 2.148774 2 6 0 -0.248796 -0.044741 1.732665 3 6 0 1.022136 0.044785 2.514319 4 6 0 1.108056 0.801856 3.606798 5 1 0 0.255119 1.357208 3.978068 6 1 0 2.033818 0.883376 4.166026 7 1 0 -2.179225 -0.883457 1.574850 8 1 0 -1.209018 -1.357263 3.077461 9 6 0 -0.296138 0.723211 0.435098 10 1 0 -0.169543 1.794521 0.618377 11 1 0 0.511314 0.421360 -0.238488 12 1 0 -1.244358 0.568615 -0.081528 13 6 0 2.201471 -0.723157 1.971214 14 1 0 2.438339 -0.421319 0.946712 15 1 0 3.090336 -0.568639 2.584381 16 1 0 1.980790 -1.794471 1.940864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331930 0.000000 3 C 2.463757 1.494746 0.000000 4 C 3.212074 2.463767 1.331934 0.000000 5 H 3.211107 2.694666 2.110291 1.083402 0.000000 6 H 4.216066 3.463087 2.110657 1.084627 1.850301 7 H 1.084621 2.110665 3.463083 4.216078 4.089262 8 H 1.083404 2.110265 2.694608 3.211047 3.212965 9 C 2.489275 1.508533 2.553678 3.469528 3.641219 10 H 3.205936 2.151930 2.841878 3.398280 3.414543 11 H 3.215869 2.163437 2.825012 3.909872 4.326753 12 H 2.617795 2.158389 3.485658 4.380868 4.398935 13 C 3.469426 2.553618 1.508486 2.489248 3.484776 14 H 3.909743 2.824929 2.163394 3.215877 4.137478 15 H 4.380805 3.485641 2.158390 2.617828 3.699960 16 H 3.398157 2.841822 2.151913 3.205918 4.130523 6 7 8 9 10 6 H 0.000000 7 H 5.252202 0.000000 8 H 4.089183 1.850306 0.000000 9 C 4.401610 2.725148 3.484796 0.000000 10 H 4.274435 3.482129 4.130538 1.094222 0.000000 11 H 4.683077 3.497104 4.137457 1.093988 1.755948 12 H 5.374684 2.392923 3.699928 1.090836 1.774243 13 C 2.725116 4.401511 3.641059 3.269508 3.713567 14 H 3.497120 4.682950 4.326579 3.008166 3.437848 15 H 2.392944 5.374619 4.398806 4.213846 4.480682 16 H 3.482101 4.274299 3.414363 3.713550 4.387911 11 12 13 14 15 11 H 0.000000 12 H 1.768814 0.000000 13 C 3.008210 4.213806 0.000000 14 H 2.414173 3.949620 1.093990 0.000000 15 H 3.949688 5.214402 1.090839 1.768831 0.000000 16 H 3.437853 4.480605 1.094228 1.755914 1.774224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7354989 2.7333827 2.4067959 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4571399448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.04D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000112 -0.000086 0.000089 Rot= 1.000000 0.000012 -0.000007 -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) = -234.695469868 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691628 0.001461791 0.000966599 2 6 0.000761955 -0.002808617 -0.000926670 3 6 0.000469902 0.002816103 -0.001091769 4 6 -0.000542310 -0.001462363 0.001053463 5 1 -0.000001857 0.000000534 -0.000000787 6 1 -0.000000335 0.000001419 -0.000000837 7 1 -0.000000458 -0.000001981 0.000000697 8 1 -0.000000120 0.000000059 0.000001372 9 6 0.000001330 -0.000004454 0.000005768 10 1 -0.000000128 0.000001900 -0.000000563 11 1 0.000000102 0.000000218 -0.000000004 12 1 -0.000000265 0.000000457 -0.000000347 13 6 0.000005498 -0.000009938 -0.000014537 14 1 0.000000783 0.000001726 0.000004412 15 1 -0.000000589 0.000002246 0.000000898 16 1 -0.000001880 0.000000899 0.000002306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816103 RMS 0.000732620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568452 RMS 0.000317694 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 48 out of 61 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= -3.35D-08 DEPred=-3.03D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.13D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00192 0.00260 0.01441 0.01792 0.02986 Eigenvalues --- 0.03292 0.03614 0.03828 0.05834 0.06190 Eigenvalues --- 0.06590 0.06825 0.11053 0.12674 0.13043 Eigenvalues --- 0.14331 0.14484 0.14708 0.15252 0.15536 Eigenvalues --- 0.15933 0.16195 0.17593 0.18103 0.19479 Eigenvalues --- 0.23512 0.29813 0.31250 0.33232 0.33749 Eigenvalues --- 0.34119 0.34177 0.34481 0.34747 0.34853 Eigenvalues --- 0.35532 0.35595 0.35924 0.36518 0.58287 Eigenvalues --- 0.593061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.72978093D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33152 -0.35561 0.02409 Iteration 1 RMS(Cart)= 0.00010382 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51698 -0.00000 -0.00000 -0.00000 -0.00000 2.51698 R2 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R3 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04734 R4 2.82466 -0.00000 -0.00002 0.00002 -0.00000 2.82466 R5 2.85071 -0.00000 -0.00002 -0.00000 -0.00002 2.85069 R6 2.51699 -0.00000 -0.00001 0.00000 -0.00001 2.51698 R7 2.85062 0.00001 0.00003 0.00001 0.00003 2.85066 R8 2.04733 0.00000 0.00000 0.00000 0.00001 2.04734 R9 2.04965 -0.00000 -0.00000 -0.00000 -0.00000 2.04965 R10 2.06778 0.00000 0.00001 -0.00000 0.00001 2.06779 R11 2.06734 0.00000 0.00001 -0.00001 0.00000 2.06734 R12 2.06138 -0.00000 -0.00000 0.00000 0.00000 2.06138 R13 2.06734 -0.00000 0.00000 -0.00001 -0.00001 2.06733 R14 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R15 2.06779 -0.00000 -0.00000 -0.00000 -0.00001 2.06779 A1 2.11847 0.00000 0.00000 0.00001 0.00001 2.11848 A2 2.11954 -0.00000 0.00000 -0.00000 -0.00000 2.11954 A3 2.04515 -0.00000 -0.00001 -0.00000 -0.00001 2.04514 A4 2.11508 -0.00002 0.00001 -0.00003 -0.00002 2.11506 A5 2.13438 0.00005 0.00004 0.00000 0.00004 2.13442 A6 2.03308 -0.00001 -0.00004 0.00003 -0.00002 2.03306 A7 2.11509 -0.00001 0.00002 -0.00001 0.00001 2.11510 A8 2.03306 -0.00001 -0.00005 0.00002 -0.00002 2.03304 A9 2.13440 0.00004 0.00002 -0.00001 0.00001 2.13441 A10 2.11959 -0.00000 -0.00002 -0.00001 -0.00002 2.11957 A11 2.11845 0.00000 0.00001 0.00001 0.00002 2.11846 A12 2.04513 0.00000 0.00001 -0.00000 0.00000 2.04514 A13 1.92912 0.00000 0.00003 -0.00003 -0.00000 1.92912 A14 1.94549 -0.00000 -0.00002 0.00002 -0.00000 1.94549 A15 1.94175 0.00000 0.00001 0.00001 0.00002 1.94177 A16 1.86281 -0.00000 -0.00002 0.00001 -0.00002 1.86279 A17 1.89510 -0.00000 -0.00002 0.00001 -0.00001 1.89509 A18 1.88691 -0.00000 0.00001 -0.00001 0.00000 1.88691 A19 1.94548 0.00000 -0.00001 0.00002 0.00000 1.94548 A20 1.94181 -0.00000 -0.00003 -0.00001 -0.00004 1.94177 A21 1.92915 -0.00000 0.00002 -0.00003 -0.00001 1.92914 A22 1.88693 0.00000 -0.00000 -0.00001 -0.00001 1.88692 A23 1.86275 0.00000 0.00003 0.00002 0.00005 1.86279 A24 1.89506 0.00000 -0.00000 0.00002 0.00001 1.89507 D1 -3.12176 -0.00029 0.00008 -0.00004 0.00004 -3.12172 D2 -0.01997 0.00029 0.00001 0.00003 0.00004 -0.01993 D3 0.02665 -0.00029 0.00008 -0.00006 0.00002 0.02666 D4 3.12843 0.00029 0.00002 0.00001 0.00002 3.12845 D5 -1.36136 0.00157 0.00000 0.00000 0.00000 -1.36136 D6 1.81775 0.00101 0.00005 -0.00007 -0.00002 1.81773 D7 1.81783 0.00101 0.00006 -0.00007 -0.00001 1.81783 D8 -1.28624 0.00046 0.00011 -0.00014 -0.00003 -1.28627 D9 2.10771 -0.00028 0.00003 -0.00007 -0.00004 2.10767 D10 -2.10675 -0.00028 0.00001 -0.00008 -0.00006 -2.10682 D11 0.00085 -0.00028 0.00002 -0.00007 -0.00004 0.00081 D12 -1.07193 0.00028 -0.00003 -0.00000 -0.00004 -1.07197 D13 0.99679 0.00028 -0.00005 -0.00001 -0.00006 0.99673 D14 3.10439 0.00028 -0.00004 0.00000 -0.00004 3.10435 D15 0.02662 -0.00029 0.00006 -0.00007 -0.00001 0.02661 D16 -3.12179 -0.00029 0.00001 -0.00002 -0.00001 -3.12180 D17 3.12849 0.00029 0.00001 0.00000 0.00001 3.12850 D18 -0.01992 0.00029 -0.00004 0.00006 0.00002 -0.01991 D19 0.99676 0.00028 0.00019 0.00009 0.00028 0.99704 D20 3.10442 0.00028 0.00015 0.00009 0.00024 3.10467 D21 -1.07189 0.00028 0.00015 0.00008 0.00023 -1.07167 D22 -2.10687 -0.00028 0.00023 0.00002 0.00026 -2.10661 D23 0.00080 -0.00028 0.00020 0.00002 0.00022 0.00102 D24 2.10767 -0.00028 0.00020 0.00000 0.00020 2.10787 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-5.895704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3319 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4947 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5085 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3319 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5085 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R11 R(9,11) 1.094 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(13,14) 1.094 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0908 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3796 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4409 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1851 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.2911 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1857 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.4857 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.2921 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4434 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.378 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1775 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.5307 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4681 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.2542 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7311 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5813 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1119 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4679 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.2574 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.5322 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.113 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.7274 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.5789 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.8635 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -1.1445 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 1.5267 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) 179.2457 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) -78.0 -DE/DX = 0.0016 ! ! D6 D(1,2,3,13) 104.1495 -DE/DX = 0.001 ! ! D7 D(9,2,3,4) 104.1542 -DE/DX = 0.001 ! ! D8 D(9,2,3,13) -73.6962 -DE/DX = 0.0005 ! ! D9 D(1,2,9,10) 120.7632 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -120.7081 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) 0.0487 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -61.417 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 57.1117 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) 177.8686 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 1.5253 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -178.8655 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) 179.2493 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -1.1416 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 57.1101 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) 177.8704 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -61.415 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -120.7145 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) 0.0458 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 120.7605 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01864774 RMS(Int)= 0.01033234 Iteration 2 RMS(Cart)= 0.00033492 RMS(Int)= 0.01033167 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.01033167 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01033167 Iteration 1 RMS(Cart)= 0.01142725 RMS(Int)= 0.00633689 Iteration 2 RMS(Cart)= 0.00700697 RMS(Int)= 0.00704830 Iteration 3 RMS(Cart)= 0.00429751 RMS(Int)= 0.00805875 Iteration 4 RMS(Cart)= 0.00263607 RMS(Int)= 0.00882352 Iteration 5 RMS(Cart)= 0.00161707 RMS(Int)= 0.00933328 Iteration 6 RMS(Cart)= 0.00099201 RMS(Int)= 0.00965872 Iteration 7 RMS(Cart)= 0.00060858 RMS(Int)= 0.00986264 Iteration 8 RMS(Cart)= 0.00037335 RMS(Int)= 0.00998925 Iteration 9 RMS(Cart)= 0.00022905 RMS(Int)= 0.01006747 Iteration 10 RMS(Cart)= 0.00014052 RMS(Int)= 0.01011566 Iteration 11 RMS(Cart)= 0.00008621 RMS(Int)= 0.01014529 Iteration 12 RMS(Cart)= 0.00005289 RMS(Int)= 0.01016350 Iteration 13 RMS(Cart)= 0.00003245 RMS(Int)= 0.01017468 Iteration 14 RMS(Cart)= 0.00001991 RMS(Int)= 0.01018155 Iteration 15 RMS(Cart)= 0.00001221 RMS(Int)= 0.01018576 Iteration 16 RMS(Cart)= 0.00000749 RMS(Int)= 0.01018835 Iteration 17 RMS(Cart)= 0.00000460 RMS(Int)= 0.01018993 Iteration 18 RMS(Cart)= 0.00000282 RMS(Int)= 0.01019090 Iteration 19 RMS(Cart)= 0.00000173 RMS(Int)= 0.01019150 Iteration 20 RMS(Cart)= 0.00000106 RMS(Int)= 0.01019187 Iteration 21 RMS(Cart)= 0.00000065 RMS(Int)= 0.01019209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273413 -0.765522 2.173262 2 6 0 -0.243193 -0.050448 1.724227 3 6 0 1.027123 0.050513 2.505492 4 6 0 1.091167 0.765511 3.627542 5 1 0 0.225573 1.290693 4.013303 6 1 0 2.011073 0.841378 4.197143 7 1 0 -2.196750 -0.841491 1.609260 8 1 0 -1.227131 -1.290692 3.119801 9 6 0 -0.287856 0.695420 0.413738 10 1 0 -0.140806 1.767382 0.577071 11 1 0 0.508472 0.367502 -0.260959 12 1 0 -1.242977 0.548726 -0.092392 13 6 0 2.216785 -0.695396 1.954158 14 1 0 2.459865 -0.367288 0.939204 15 1 0 3.099303 -0.548971 2.578397 16 1 0 2.004551 -1.767318 1.896341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332034 0.000000 3 C 2.463484 1.494748 0.000000 4 C 3.170209 2.463516 1.332036 0.000000 5 H 3.140180 2.694118 2.110457 1.083458 0.000000 6 H 4.179242 3.463002 2.110761 1.084633 1.850321 7 H 1.084630 2.110770 3.462984 4.179272 4.024088 8 H 1.083458 2.110442 2.694043 3.140107 3.093905 9 C 2.490300 1.508541 2.553529 3.497878 3.684404 10 H 3.200972 2.151965 2.833815 3.439022 3.488432 11 H 3.222466 2.163480 2.832442 3.952009 4.381966 12 H 2.619420 2.158398 3.485767 4.396946 4.423109 13 C 3.497771 2.553492 1.508523 2.490277 3.485621 14 H 3.952069 2.832521 2.163461 3.222379 4.146209 15 H 4.396780 3.485745 2.158385 2.619385 3.701573 16 H 3.438797 2.833658 2.151961 3.201022 4.122829 6 7 8 9 10 6 H 0.000000 7 H 5.218713 0.000000 8 H 4.023972 1.850318 0.000000 9 C 4.429507 2.726764 3.485635 0.000000 10 H 4.311959 3.478295 4.122789 1.094260 0.000000 11 H 4.728323 3.503942 4.146259 1.094022 1.755996 12 H 5.392087 2.395413 3.701607 1.090845 1.774285 13 C 2.726715 4.429400 3.684245 3.252766 3.676938 14 H 3.503778 4.728414 4.381965 2.992563 3.383998 15 H 2.395341 5.391936 4.422816 4.207981 4.457477 16 H 3.478366 4.311670 3.488236 3.676726 4.340176 11 12 13 14 15 11 H 0.000000 12 H 1.768851 0.000000 13 C 2.992461 4.207869 0.000000 14 H 2.405876 3.951495 1.094017 0.000000 15 H 3.951489 5.214734 1.090850 1.768854 0.000000 16 H 3.383733 4.457079 1.094259 1.755992 1.774275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7346379 2.7791032 2.3703677 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4817179769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.84D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001292 -0.000067 -0.002141 Rot= 1.000000 0.000008 -0.000003 -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) = -234.695803373 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561498 0.000937147 0.000611892 2 6 0.000372505 0.000761045 0.000513566 3 6 -0.000622477 -0.000756975 -0.000103809 4 6 -0.000293450 -0.000938315 0.000778481 5 1 0.000120731 0.000139543 -0.000225928 6 1 0.000061839 0.000059652 -0.000096821 7 1 0.000058709 -0.000061269 -0.000097656 8 1 0.000147379 -0.000139876 -0.000209895 9 6 0.000268943 -0.001108598 -0.000653427 10 1 -0.000044766 -0.000078240 0.000149595 11 1 -0.000104529 0.000067746 -0.000161714 12 1 0.000048041 0.000012046 -0.000035433 13 6 0.000462764 0.001107679 -0.000537277 14 1 0.000189415 -0.000067377 0.000021250 15 1 0.000010411 -0.000012471 -0.000059576 16 1 -0.000114017 0.000078263 0.000106753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108598 RMS 0.000430759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184359 RMS 0.000310822 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.00260 0.01442 0.01790 0.02987 Eigenvalues --- 0.03292 0.03614 0.03828 0.05834 0.06190 Eigenvalues --- 0.06590 0.06825 0.11053 0.12674 0.13045 Eigenvalues --- 0.14331 0.14485 0.14710 0.15252 0.15536 Eigenvalues --- 0.15934 0.16195 0.17592 0.18114 0.19495 Eigenvalues --- 0.23521 0.29813 0.31249 0.33233 0.33748 Eigenvalues --- 0.34119 0.34177 0.34481 0.34748 0.34854 Eigenvalues --- 0.35532 0.35595 0.35924 0.36519 0.58286 Eigenvalues --- 0.593041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94241254D-04 EMin= 1.92466206D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03442428 RMS(Int)= 0.00050335 Iteration 2 RMS(Cart)= 0.00062836 RMS(Int)= 0.00005867 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005867 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000798 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000874 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000924 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51718 -0.00002 0.00000 0.00065 0.00065 2.51783 R2 2.04965 0.00001 0.00000 -0.00001 -0.00001 2.04964 R3 2.04744 -0.00011 0.00000 -0.00032 -0.00032 2.04711 R4 2.82466 -0.00024 0.00000 -0.00232 -0.00232 2.82235 R5 2.85073 0.00006 0.00000 0.00029 0.00029 2.85102 R6 2.51718 -0.00002 0.00000 0.00061 0.00061 2.51780 R7 2.85070 0.00006 0.00000 0.00100 0.00100 2.85170 R8 2.04744 -0.00011 0.00000 -0.00028 -0.00028 2.04716 R9 2.04966 0.00001 0.00000 -0.00006 -0.00006 2.04960 R10 2.06785 -0.00006 0.00000 0.00010 0.00010 2.06795 R11 2.06740 0.00000 0.00000 -0.00050 -0.00050 2.06690 R12 2.06140 -0.00003 0.00000 -0.00018 -0.00018 2.06122 R13 2.06739 0.00000 0.00000 -0.00072 -0.00072 2.06667 R14 2.06141 -0.00003 0.00000 -0.00017 -0.00017 2.06123 R15 2.06785 -0.00006 0.00000 -0.00005 -0.00005 2.06780 A1 2.11848 -0.00004 0.00000 0.00004 0.00004 2.11852 A2 2.11961 -0.00004 0.00000 -0.00066 -0.00066 2.11895 A3 2.04507 0.00008 0.00000 0.00063 0.00063 2.04571 A4 2.11455 -0.00010 0.00000 -0.00158 -0.00176 2.11280 A5 2.13575 -0.00040 0.00000 -0.00302 -0.00320 2.13255 A6 2.03289 0.00049 0.00000 0.00458 0.00440 2.03728 A7 2.11460 -0.00010 0.00000 -0.00109 -0.00127 2.11333 A8 2.03286 0.00049 0.00000 0.00449 0.00431 2.03717 A9 2.13573 -0.00039 0.00000 -0.00342 -0.00359 2.13214 A10 2.11963 -0.00004 0.00000 -0.00093 -0.00093 2.11871 A11 2.11846 -0.00004 0.00000 0.00008 0.00008 2.11854 A12 2.04508 0.00008 0.00000 0.00086 0.00086 2.04594 A13 1.92912 -0.00028 0.00000 0.00078 0.00078 1.92990 A14 1.94550 0.00032 0.00000 0.00164 0.00164 1.94714 A15 1.94174 0.00004 0.00000 -0.00131 -0.00131 1.94044 A16 1.86279 0.00003 0.00000 0.00107 0.00107 1.86386 A17 1.89511 0.00004 0.00000 -0.00066 -0.00066 1.89445 A18 1.88691 -0.00015 0.00000 -0.00153 -0.00153 1.88539 A19 1.94550 0.00032 0.00000 0.00166 0.00166 1.94716 A20 1.94174 0.00004 0.00000 -0.00216 -0.00216 1.93959 A21 1.92914 -0.00029 0.00000 0.00059 0.00059 1.92973 A22 1.88692 -0.00015 0.00000 -0.00167 -0.00167 1.88525 A23 1.86279 0.00003 0.00000 0.00195 0.00194 1.86474 A24 1.89509 0.00004 0.00000 -0.00030 -0.00030 1.89479 D1 -3.14131 0.00018 0.00000 0.01474 0.01468 -3.12662 D2 -0.00034 0.00002 0.00000 -0.02180 -0.02174 -0.02207 D3 0.00707 -0.00015 0.00000 0.01164 0.01159 0.01866 D4 -3.13514 -0.00031 0.00000 -0.02489 -0.02483 3.12321 D5 -1.25664 0.00089 0.00000 0.00000 -0.00000 -1.25664 D6 1.88544 0.00103 0.00000 0.03425 0.03429 1.91973 D7 1.88554 0.00104 0.00000 0.03448 0.03451 1.92005 D8 -1.25557 0.00118 0.00000 0.06873 0.06881 -1.18676 D9 2.08895 0.00002 0.00000 0.03792 0.03792 2.12686 D10 -2.12553 0.00008 0.00000 0.04082 0.04082 -2.08471 D11 -0.01792 0.00013 0.00000 0.03910 0.03910 0.02118 D12 -1.05324 -0.00013 0.00000 0.00298 0.00298 -1.05026 D13 1.01547 -0.00007 0.00000 0.00588 0.00588 1.02135 D14 3.12308 -0.00002 0.00000 0.00416 0.00416 3.12724 D15 0.00702 -0.00015 0.00000 0.01123 0.01117 0.01819 D16 -3.14139 0.00018 0.00000 0.01426 0.01421 -3.12718 D17 -3.13509 -0.00031 0.00000 -0.02507 -0.02501 3.12309 D18 -0.00031 0.00002 0.00000 -0.02203 -0.02198 -0.02228 D19 1.01578 -0.00007 0.00000 0.01039 0.01040 1.02617 D20 3.12339 -0.00002 0.00000 0.00792 0.00793 3.13132 D21 -1.05294 -0.00013 0.00000 0.00651 0.00651 -1.04643 D22 -2.12533 0.00008 0.00000 0.04509 0.04509 -2.08024 D23 -0.01771 0.00013 0.00000 0.04262 0.04262 0.02491 D24 2.08914 0.00002 0.00000 0.04121 0.04120 2.13034 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.122832 0.001800 NO RMS Displacement 0.034450 0.001200 NO Predicted change in Energy=-9.939596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287269 -0.749441 2.183109 2 6 0 -0.250772 -0.041385 1.736381 3 6 0 1.019490 0.041708 2.517493 4 6 0 1.089257 0.749684 3.644030 5 1 0 0.225242 1.272072 4.036643 6 1 0 2.012667 0.824144 4.208058 7 1 0 -2.207348 -0.824648 1.613716 8 1 0 -1.247658 -1.271274 3.131597 9 6 0 -0.278310 0.672931 0.407788 10 1 0 -0.099977 1.744080 0.543274 11 1 0 0.503406 0.304797 -0.262811 12 1 0 -1.239732 0.541614 -0.090373 13 6 0 2.217595 -0.673318 1.942581 14 1 0 2.466284 -0.302288 0.944319 15 1 0 3.094549 -0.544936 2.578367 16 1 0 2.014363 -1.743741 1.841418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332379 0.000000 3 C 2.461476 1.493521 0.000000 4 C 3.166945 2.461828 1.332361 0.000000 5 H 3.132058 2.691276 2.110081 1.083308 0.000000 6 H 4.179253 3.461428 2.111070 1.084600 1.850651 7 H 1.084625 2.111099 3.461195 4.179510 4.022972 8 H 1.083286 2.110222 2.690912 3.131778 3.075248 9 C 2.488555 1.508696 2.556087 3.514171 3.712294 10 H 3.211910 2.152703 2.837044 3.466669 3.540083 11 H 3.209433 2.164577 2.840009 3.975495 4.415688 12 H 2.614920 2.157536 3.486396 4.406048 4.439818 13 C 3.513932 2.556304 1.509053 2.488576 3.484122 14 H 3.977902 2.842152 2.164815 3.208004 4.130781 15 H 4.404359 3.486212 2.157250 2.613977 3.696080 16 H 3.464990 2.835469 2.152830 3.212849 4.137039 6 7 8 9 10 6 H 0.000000 7 H 5.220886 0.000000 8 H 4.022345 1.850525 0.000000 9 C 4.439988 2.723636 3.484065 0.000000 10 H 4.328994 3.490734 4.136297 1.094312 0.000000 11 H 4.747237 3.484995 4.131856 1.093757 1.756524 12 H 5.397632 2.388907 3.696988 1.090753 1.773830 13 C 2.723375 4.439727 3.712047 3.224518 3.629465 14 H 3.482328 4.750136 4.417748 2.961708 3.306684 15 H 2.387622 5.396194 4.437161 4.191753 4.425629 16 H 3.492136 4.326596 3.539573 3.626561 4.280246 11 12 13 14 15 11 H 0.000000 12 H 1.767582 0.000000 13 C 2.959546 4.190713 0.000000 14 H 2.382983 3.939203 1.093635 0.000000 15 H 3.938066 5.204686 1.090758 1.767402 0.000000 16 H 3.302618 4.420838 1.094231 1.756931 1.773986 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7381418 2.8046872 2.3508177 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5214529578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.004513 0.000993 0.006833 Rot= 1.000000 -0.000082 -0.000036 0.000204 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695904777 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733934 0.001454761 0.000856996 2 6 0.000870401 -0.002932657 -0.000749319 3 6 0.000460491 0.002858864 -0.001210995 4 6 -0.000528864 -0.001447154 0.001018319 5 1 0.000036828 0.000010104 0.000009807 6 1 -0.000004873 -0.000037019 0.000016355 7 1 -0.000000517 0.000042679 0.000012534 8 1 0.000002378 -0.000005976 -0.000018263 9 6 -0.000075729 0.000025010 -0.000023565 10 1 0.000003093 -0.000007217 -0.000036197 11 1 0.000031813 -0.000045290 -0.000000233 12 1 -0.000009096 0.000014105 0.000032078 13 6 -0.000089566 0.000118463 0.000259733 14 1 -0.000026567 0.000023653 -0.000108006 15 1 0.000001195 -0.000054323 -0.000003796 16 1 0.000062948 -0.000018002 -0.000055446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932657 RMS 0.000745858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591501 RMS 0.000325339 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 49 out of 61 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= -1.01D-04 DEPred=-9.94D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 9.6547D-01 4.2984D-01 Trust test= 1.02D+00 RLast= 1.43D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00260 0.01430 0.01790 0.02987 Eigenvalues --- 0.03284 0.03615 0.03861 0.05835 0.06185 Eigenvalues --- 0.06583 0.06833 0.11052 0.12674 0.13042 Eigenvalues --- 0.14323 0.14483 0.14751 0.15351 0.15535 Eigenvalues --- 0.15935 0.16194 0.17599 0.18113 0.19403 Eigenvalues --- 0.23517 0.29814 0.31269 0.33232 0.33753 Eigenvalues --- 0.34119 0.34179 0.34481 0.34747 0.34853 Eigenvalues --- 0.35532 0.35595 0.35924 0.36510 0.58287 Eigenvalues --- 0.593201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94394313D-06 EMin= 1.86992834D-03 Quartic linear search produced a step of 0.04851. Iteration 1 RMS(Cart)= 0.00523481 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51783 0.00006 0.00003 0.00014 0.00017 2.51800 R2 2.04964 -0.00001 -0.00000 -0.00004 -0.00004 2.04960 R3 2.04711 -0.00001 -0.00002 -0.00001 -0.00003 2.04708 R4 2.82235 -0.00003 -0.00011 -0.00026 -0.00037 2.82198 R5 2.85102 0.00002 0.00001 0.00016 0.00017 2.85119 R6 2.51780 0.00007 0.00003 0.00016 0.00019 2.51799 R7 2.85170 -0.00011 0.00005 -0.00037 -0.00032 2.85138 R8 2.04716 -0.00002 -0.00001 -0.00004 -0.00006 2.04710 R9 2.04960 0.00000 -0.00000 -0.00001 -0.00001 2.04959 R10 2.06795 -0.00001 0.00000 -0.00006 -0.00006 2.06789 R11 2.06690 0.00004 -0.00002 0.00017 0.00014 2.06705 R12 2.06122 -0.00001 -0.00001 -0.00003 -0.00004 2.06118 R13 2.06667 0.00010 -0.00004 0.00037 0.00034 2.06701 R14 2.06123 -0.00001 -0.00001 -0.00004 -0.00005 2.06119 R15 2.06780 0.00001 -0.00000 0.00002 0.00001 2.06781 A1 2.11852 -0.00002 0.00000 -0.00021 -0.00021 2.11831 A2 2.11895 0.00002 -0.00003 0.00012 0.00009 2.11904 A3 2.04571 0.00001 0.00003 0.00009 0.00012 2.04583 A4 2.11280 0.00008 -0.00009 0.00038 0.00028 2.11308 A5 2.13255 -0.00010 -0.00016 -0.00058 -0.00075 2.13180 A6 2.03728 0.00004 0.00021 0.00019 0.00039 2.03768 A7 2.11333 0.00001 -0.00006 -0.00006 -0.00013 2.11320 A8 2.03717 0.00004 0.00021 0.00030 0.00050 2.03767 A9 2.13214 -0.00004 -0.00017 -0.00026 -0.00044 2.13170 A10 2.11871 0.00005 -0.00004 0.00035 0.00030 2.11901 A11 2.11854 -0.00003 0.00000 -0.00023 -0.00023 2.11831 A12 2.04594 -0.00002 0.00004 -0.00012 -0.00007 2.04586 A13 1.92990 0.00007 0.00004 0.00083 0.00086 1.93077 A14 1.94714 -0.00006 0.00008 -0.00070 -0.00062 1.94652 A15 1.94044 -0.00003 -0.00006 -0.00029 -0.00036 1.94008 A16 1.86386 0.00000 0.00005 0.00012 0.00017 1.86404 A17 1.89445 -0.00001 -0.00003 0.00000 -0.00003 1.89442 A18 1.88539 0.00004 -0.00007 0.00006 -0.00002 1.88537 A19 1.94716 -0.00007 0.00008 -0.00079 -0.00071 1.94645 A20 1.93959 0.00005 -0.00010 0.00036 0.00026 1.93985 A21 1.92973 0.00011 0.00003 0.00098 0.00100 1.93074 A22 1.88525 0.00003 -0.00008 0.00015 0.00007 1.88532 A23 1.86474 -0.00005 0.00009 -0.00055 -0.00045 1.86429 A24 1.89479 -0.00006 -0.00001 -0.00019 -0.00021 1.89458 D1 -3.12662 -0.00033 0.00071 -0.00136 -0.00065 -3.12727 D2 -0.02207 0.00026 -0.00105 -0.00173 -0.00278 -0.02486 D3 0.01866 -0.00030 0.00056 -0.00052 0.00003 0.01870 D4 3.12321 0.00028 -0.00120 -0.00090 -0.00210 3.12111 D5 -1.25664 0.00159 -0.00000 0.00000 0.00000 -1.25664 D6 1.91973 0.00104 0.00166 0.00058 0.00225 1.92198 D7 1.92005 0.00104 0.00167 0.00037 0.00205 1.92210 D8 -1.18676 0.00049 0.00334 0.00095 0.00430 -1.18247 D9 2.12686 -0.00027 0.00184 0.00775 0.00958 2.13645 D10 -2.08471 -0.00026 0.00198 0.00799 0.00997 -2.07474 D11 0.02118 -0.00027 0.00190 0.00738 0.00928 0.03045 D12 -1.05026 0.00030 0.00014 0.00739 0.00754 -1.04272 D13 1.02135 0.00030 0.00029 0.00764 0.00792 1.02927 D14 3.12724 0.00029 0.00020 0.00703 0.00723 3.13447 D15 0.01819 -0.00030 0.00054 -0.00030 0.00023 0.01843 D16 -3.12718 -0.00033 0.00069 -0.00123 -0.00055 -3.12773 D17 3.12309 0.00028 -0.00121 -0.00091 -0.00212 3.12097 D18 -0.02228 0.00026 -0.00107 -0.00183 -0.00290 -0.02518 D19 1.02617 0.00027 0.00050 0.00480 0.00531 1.03148 D20 3.13132 0.00029 0.00038 0.00470 0.00509 3.13641 D21 -1.04643 0.00031 0.00032 0.00536 0.00567 -1.04076 D22 -2.08024 -0.00029 0.00219 0.00539 0.00757 -2.07266 D23 0.02491 -0.00027 0.00207 0.00529 0.00735 0.03226 D24 2.13034 -0.00025 0.00200 0.00594 0.00794 2.13828 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.019238 0.001800 NO RMS Displacement 0.005237 0.001200 NO Predicted change in Energy=-1.223380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287948 -0.749204 2.183579 2 6 0 -0.251051 -0.041324 1.737234 3 6 0 1.019050 0.041429 2.518269 4 6 0 1.088769 0.749344 3.644970 5 1 0 0.224914 1.271705 4.037886 6 1 0 2.012101 0.823092 4.209209 7 1 0 -2.208017 -0.823368 1.614075 8 1 0 -1.248836 -1.271266 3.131944 9 6 0 -0.278095 0.670749 0.407325 10 1 0 -0.091087 1.740841 0.539177 11 1 0 0.498232 0.294617 -0.265216 12 1 0 -1.242374 0.545454 -0.086802 13 6 0 2.218085 -0.670919 1.942416 14 1 0 2.469315 -0.293410 0.947027 15 1 0 3.093534 -0.547101 2.581131 16 1 0 2.015195 -1.740639 1.833365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332469 0.000000 3 C 2.461577 1.493326 0.000000 4 C 3.167032 2.461652 1.332463 0.000000 5 H 3.132296 2.691391 2.110323 1.083277 0.000000 6 H 4.179188 3.461175 2.111024 1.084595 1.850579 7 H 1.084602 2.111037 3.461128 4.179324 4.022852 8 H 1.083270 2.110343 2.691296 3.132164 3.075608 9 C 2.488202 1.508786 2.556309 3.515229 3.714180 10 H 3.215099 2.153378 2.834997 3.467142 3.544137 11 H 3.205714 2.164275 2.843087 3.980586 4.421096 12 H 2.613972 2.157345 3.486327 4.404761 4.437727 13 C 3.515189 2.556389 1.508884 2.488211 3.483893 14 H 3.981688 2.844006 2.164299 3.205018 4.127994 15 H 4.404121 3.486291 2.157267 2.613734 3.695832 16 H 3.466461 2.834217 2.153408 3.215617 4.139956 6 7 8 9 10 6 H 0.000000 7 H 5.220627 0.000000 8 H 4.022504 1.850559 0.000000 9 C 4.441005 2.722724 3.483864 0.000000 10 H 4.328370 3.494562 4.139518 1.094282 0.000000 11 H 4.753058 3.479283 4.128551 1.093833 1.756675 12 H 5.396702 2.387284 3.696057 1.090731 1.773770 13 C 2.722655 4.440881 3.714153 3.222963 3.621869 14 H 3.478139 4.754287 4.422071 2.961274 3.295478 15 H 2.386957 5.396107 4.436664 4.192430 4.421092 16 H 3.495334 4.327239 3.544082 3.620437 4.269900 11 12 13 14 15 11 H 0.000000 12 H 1.767614 0.000000 13 C 2.960370 4.191904 0.000000 14 H 2.387567 3.943238 1.093814 0.000000 15 H 3.942812 5.206884 1.090733 1.767570 0.000000 16 H 3.293553 4.418713 1.094238 1.756785 1.773838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7391871 2.8059741 2.3494046 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5222211009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000085 -0.000602 0.000460 Rot= 1.000000 0.000050 0.000021 -0.000117 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) = -234.695906099 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668430 0.001573364 0.000914325 2 6 0.000741334 -0.003062163 -0.000871884 3 6 0.000491351 0.003048355 -0.001071568 4 6 -0.000538997 -0.001577919 0.001015026 5 1 0.000007033 -0.000004548 0.000006846 6 1 0.000006832 0.000000297 0.000001811 7 1 -0.000002139 0.000006062 0.000002349 8 1 -0.000003023 0.000002546 -0.000001686 9 6 -0.000017553 0.000026292 -0.000006968 10 1 0.000002364 -0.000009524 -0.000006249 11 1 0.000013571 -0.000009913 -0.000002598 12 1 -0.000001908 -0.000002747 0.000007402 13 6 -0.000038803 0.000029022 0.000054126 14 1 -0.000009057 0.000000006 -0.000025691 15 1 0.000000905 -0.000010575 -0.000002229 16 1 0.000016521 -0.000008557 -0.000013012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062163 RMS 0.000776558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635933 RMS 0.000331378 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 49 out of 61 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= -1.32D-06 DEPred=-1.22D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 9.6547D-01 8.3160D-02 Trust test= 1.08D+00 RLast= 2.77D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00189 0.00254 0.01407 0.01791 0.02990 Eigenvalues --- 0.03304 0.03615 0.03847 0.05833 0.06180 Eigenvalues --- 0.06523 0.06832 0.11054 0.12676 0.13037 Eigenvalues --- 0.14295 0.14483 0.14621 0.15022 0.15532 Eigenvalues --- 0.15933 0.16193 0.17494 0.17995 0.19757 Eigenvalues --- 0.23446 0.29778 0.31081 0.33227 0.33629 Eigenvalues --- 0.34128 0.34153 0.34479 0.34747 0.34853 Eigenvalues --- 0.35534 0.35594 0.35924 0.36402 0.58279 Eigenvalues --- 0.593951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.71409423D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08274 -0.08274 Iteration 1 RMS(Cart)= 0.00061805 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51800 -0.00001 0.00001 -0.00003 -0.00001 2.51799 R2 2.04960 0.00000 -0.00000 -0.00000 -0.00000 2.04960 R3 2.04708 -0.00000 -0.00000 -0.00000 -0.00001 2.04708 R4 2.82198 0.00001 -0.00003 0.00003 -0.00000 2.82197 R5 2.85119 0.00001 0.00001 0.00006 0.00008 2.85127 R6 2.51799 -0.00000 0.00002 -0.00002 -0.00000 2.51799 R7 2.85138 -0.00003 -0.00003 -0.00010 -0.00012 2.85126 R8 2.04710 -0.00001 -0.00000 -0.00001 -0.00002 2.04708 R9 2.04959 0.00001 -0.00000 0.00002 0.00002 2.04961 R10 2.06789 -0.00001 -0.00000 -0.00004 -0.00004 2.06785 R11 2.06705 0.00001 0.00001 0.00004 0.00005 2.06710 R12 2.06118 -0.00000 -0.00000 -0.00000 -0.00001 2.06118 R13 2.06701 0.00002 0.00003 0.00004 0.00007 2.06708 R14 2.06119 -0.00000 -0.00000 -0.00001 -0.00001 2.06118 R15 2.06781 0.00001 0.00000 0.00003 0.00003 2.06784 A1 2.11831 -0.00000 -0.00002 -0.00002 -0.00004 2.11827 A2 2.11904 0.00000 0.00001 0.00002 0.00003 2.11907 A3 2.04583 -0.00000 0.00001 -0.00000 0.00001 2.04583 A4 2.11308 0.00002 0.00002 0.00014 0.00016 2.11324 A5 2.13180 0.00002 -0.00006 -0.00004 -0.00010 2.13170 A6 2.03768 -0.00002 0.00003 -0.00010 -0.00007 2.03761 A7 2.11320 0.00001 -0.00001 0.00012 0.00011 2.11330 A8 2.03767 -0.00003 0.00004 -0.00016 -0.00012 2.03755 A9 2.13170 0.00004 -0.00004 0.00004 0.00000 2.13170 A10 2.11901 0.00001 0.00002 0.00008 0.00010 2.11911 A11 2.11831 -0.00001 -0.00002 -0.00004 -0.00006 2.11825 A12 2.04586 -0.00000 -0.00001 -0.00004 -0.00004 2.04582 A13 1.93077 0.00001 0.00007 0.00005 0.00012 1.93089 A14 1.94652 -0.00001 -0.00005 -0.00008 -0.00013 1.94638 A15 1.94008 -0.00001 -0.00003 -0.00004 -0.00007 1.94001 A16 1.86404 -0.00000 0.00001 -0.00000 0.00001 1.86405 A17 1.89442 0.00000 -0.00000 0.00006 0.00005 1.89447 A18 1.88537 0.00001 -0.00000 0.00002 0.00002 1.88538 A19 1.94645 -0.00001 -0.00006 -0.00006 -0.00012 1.94633 A20 1.93985 0.00001 0.00002 0.00012 0.00014 1.93999 A21 1.93074 0.00003 0.00008 0.00009 0.00017 1.93091 A22 1.88532 0.00001 0.00001 0.00007 0.00008 1.88539 A23 1.86429 -0.00002 -0.00004 -0.00016 -0.00020 1.86409 A24 1.89458 -0.00002 -0.00002 -0.00007 -0.00008 1.89449 D1 -3.12727 -0.00031 -0.00005 -0.00011 -0.00016 -3.12744 D2 -0.02486 0.00030 -0.00023 -0.00026 -0.00049 -0.02535 D3 0.01870 -0.00030 0.00000 0.00013 0.00013 0.01883 D4 3.12111 0.00031 -0.00017 -0.00002 -0.00020 3.12092 D5 -1.25664 0.00164 0.00000 0.00000 0.00000 -1.25664 D6 1.92198 0.00106 0.00019 0.00007 0.00025 1.92223 D7 1.92210 0.00106 0.00017 0.00014 0.00031 1.92241 D8 -1.18247 0.00048 0.00036 0.00021 0.00057 -1.18190 D9 2.13645 -0.00029 0.00079 0.00055 0.00134 2.13779 D10 -2.07474 -0.00029 0.00082 0.00053 0.00135 -2.07339 D11 0.03045 -0.00029 0.00077 0.00047 0.00124 0.03169 D12 -1.04272 0.00030 0.00062 0.00041 0.00103 -1.04169 D13 1.02927 0.00029 0.00066 0.00039 0.00104 1.03032 D14 3.13447 0.00029 0.00060 0.00033 0.00093 3.13540 D15 0.01843 -0.00030 0.00002 0.00020 0.00022 0.01865 D16 -3.12773 -0.00030 -0.00005 0.00016 0.00012 -3.12761 D17 3.12097 0.00031 -0.00018 0.00013 -0.00005 3.12093 D18 -0.02518 0.00030 -0.00024 0.00009 -0.00015 -0.02533 D19 1.03148 0.00028 0.00044 -0.00080 -0.00036 1.03112 D20 3.13641 0.00029 0.00042 -0.00067 -0.00025 3.13616 D21 -1.04076 0.00030 0.00047 -0.00061 -0.00014 -1.04090 D22 -2.07266 -0.00030 0.00063 -0.00073 -0.00010 -2.07277 D23 0.03226 -0.00029 0.00061 -0.00060 0.00001 0.03227 D24 2.13828 -0.00029 0.00066 -0.00055 0.00011 2.13839 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-4.211105D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288085 -0.749248 2.183495 2 6 0 -0.251108 -0.041339 1.737403 3 6 0 1.018958 0.041452 2.518490 4 6 0 1.088726 0.749273 3.645245 5 1 0 0.224901 1.271460 4.038436 6 1 0 2.012151 0.823033 4.209350 7 1 0 -2.208093 -0.823190 1.613868 8 1 0 -1.249214 -1.271324 3.131858 9 6 0 -0.277909 0.670504 0.407321 10 1 0 -0.089751 1.740425 0.538744 11 1 0 0.497829 0.293312 -0.265350 12 1 0 -1.242487 0.545984 -0.086410 13 6 0 2.217996 -0.670531 1.942360 14 1 0 2.468789 -0.292839 0.946888 15 1 0 3.093616 -0.546661 2.580819 16 1 0 2.015467 -1.740311 1.833068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332461 0.000000 3 C 2.461681 1.493325 0.000000 4 C 3.167255 2.461724 1.332462 0.000000 5 H 3.132601 2.691612 2.110375 1.083269 0.000000 6 H 4.179439 3.461214 2.110997 1.084605 1.850557 7 H 1.084600 2.111005 3.461186 4.179491 4.023126 8 H 1.083267 2.110352 2.691506 3.132466 3.075817 9 C 2.488162 1.508827 2.556288 3.515402 3.714696 10 H 3.215537 2.153486 2.834632 3.467209 3.544964 11 H 3.205193 2.164236 2.843373 3.981182 4.421971 12 H 2.613843 2.157331 3.486286 4.404671 4.437780 13 C 3.515244 2.556240 1.508819 2.488155 3.483862 14 H 3.981407 2.843590 2.164183 3.204949 4.127921 15 H 4.404340 3.486241 2.157305 2.613816 3.695908 16 H 3.466765 2.834258 2.153488 3.215722 4.140114 6 7 8 9 10 6 H 0.000000 7 H 5.220827 0.000000 8 H 4.022912 1.850559 0.000000 9 C 4.441066 2.722589 3.483854 0.000000 10 H 4.328158 3.495052 4.139955 1.094260 0.000000 11 H 4.753600 3.478513 4.128107 1.093860 1.756688 12 H 5.396571 2.387044 3.695931 1.090727 1.773784 13 C 2.722563 4.440886 3.714485 3.222462 3.620572 14 H 3.478124 4.753878 4.422112 2.960323 3.293458 15 H 2.386994 5.396257 4.437224 4.191989 4.419803 16 H 3.495349 4.327542 3.544707 3.619994 4.268810 11 12 13 14 15 11 H 0.000000 12 H 1.767644 0.000000 13 C 2.960059 4.191749 0.000000 14 H 2.387001 3.942702 1.093852 0.000000 15 H 3.942631 5.206705 1.090727 1.767644 0.000000 16 H 3.292750 4.418801 1.094254 1.756699 1.773793 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7392657 2.8062265 2.3492644 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5233672811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000046 0.000021 0.000087 Rot= 1.000000 -0.000006 0.000012 -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) = -234.695906142 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674889 0.001589511 0.000935699 2 6 0.000744539 -0.003052162 -0.000895682 3 6 0.000467928 0.003050769 -0.001067868 4 6 -0.000530187 -0.001587950 0.001026205 5 1 -0.000000514 -0.000001919 0.000000274 6 1 0.000001282 0.000000713 -0.000001408 7 1 -0.000000348 -0.000002763 -0.000000147 8 1 -0.000001228 -0.000000197 0.000000110 9 6 -0.000004325 0.000002909 -0.000000961 10 1 0.000000089 -0.000000154 -0.000000857 11 1 -0.000000878 -0.000000163 0.000000086 12 1 -0.000000002 -0.000001703 0.000002544 13 6 -0.000006269 0.000005483 0.000002514 14 1 0.000000770 -0.000000947 -0.000000051 15 1 0.000001593 -0.000000329 -0.000000048 16 1 0.000002439 -0.000001097 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052162 RMS 0.000777981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640329 RMS 0.000332080 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 49 out of 61 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= -4.32D-08 DEPred=-4.21D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.09D-03 DXMaxT set to 5.74D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00187 0.00242 0.01452 0.01791 0.02987 Eigenvalues --- 0.03313 0.03620 0.03871 0.05837 0.06216 Eigenvalues --- 0.06509 0.06819 0.11054 0.12678 0.13060 Eigenvalues --- 0.13896 0.14488 0.14689 0.14964 0.15573 Eigenvalues --- 0.15933 0.16200 0.17507 0.18071 0.19827 Eigenvalues --- 0.23351 0.29764 0.31137 0.33104 0.33551 Eigenvalues --- 0.34110 0.34173 0.34481 0.34743 0.34869 Eigenvalues --- 0.35527 0.35595 0.35922 0.36197 0.58312 Eigenvalues --- 0.593891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.83446731D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17111 -0.17980 0.00869 Iteration 1 RMS(Cart)= 0.00008433 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51799 -0.00000 -0.00000 -0.00000 -0.00001 2.51798 R2 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 R3 2.04708 -0.00000 -0.00000 0.00000 -0.00000 2.04708 R4 2.82197 0.00001 0.00000 0.00001 0.00002 2.82199 R5 2.85127 0.00000 0.00001 -0.00001 0.00001 2.85128 R6 2.51799 -0.00001 -0.00000 -0.00001 -0.00001 2.51798 R7 2.85126 -0.00000 -0.00002 0.00000 -0.00002 2.85124 R8 2.04708 -0.00000 -0.00000 0.00000 -0.00000 2.04708 R9 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R10 2.06785 0.00000 -0.00001 0.00000 -0.00000 2.06785 R11 2.06710 -0.00000 0.00001 -0.00001 0.00000 2.06710 R12 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06117 R13 2.06708 -0.00000 0.00001 -0.00001 0.00000 2.06708 R14 2.06118 0.00000 -0.00000 0.00000 0.00000 2.06118 R15 2.06784 0.00000 0.00000 0.00000 0.00001 2.06785 A1 2.11827 -0.00000 -0.00000 0.00000 -0.00000 2.11827 A2 2.11907 0.00000 0.00000 0.00001 0.00001 2.11909 A3 2.04583 -0.00000 0.00000 -0.00001 -0.00001 2.04582 A4 2.11324 -0.00001 0.00003 -0.00002 0.00000 2.11325 A5 2.13170 0.00004 -0.00001 -0.00001 -0.00002 2.13168 A6 2.03761 -0.00000 -0.00002 0.00003 0.00002 2.03762 A7 2.11330 -0.00001 0.00002 -0.00002 -0.00000 2.11330 A8 2.03755 -0.00000 -0.00002 0.00004 0.00001 2.03756 A9 2.13170 0.00004 0.00000 -0.00001 -0.00001 2.13170 A10 2.11911 -0.00000 0.00001 -0.00001 0.00001 2.11912 A11 2.11825 -0.00000 -0.00001 0.00000 -0.00001 2.11824 A12 2.04582 0.00000 -0.00001 0.00001 0.00000 2.04582 A13 1.93089 0.00000 0.00001 0.00000 0.00002 1.93091 A14 1.94638 0.00000 -0.00002 0.00002 0.00000 1.94638 A15 1.94001 -0.00000 -0.00001 -0.00002 -0.00003 1.93998 A16 1.86405 -0.00000 0.00000 -0.00000 -0.00000 1.86405 A17 1.89447 0.00000 0.00001 0.00000 0.00001 1.89448 A18 1.88538 0.00000 0.00000 -0.00000 -0.00000 1.88538 A19 1.94633 0.00000 -0.00001 0.00004 0.00002 1.94635 A20 1.93999 0.00000 0.00002 -0.00002 0.00001 1.93999 A21 1.93091 0.00000 0.00002 -0.00001 0.00001 1.93092 A22 1.88539 -0.00000 0.00001 -0.00001 -0.00000 1.88539 A23 1.86409 -0.00000 -0.00003 0.00001 -0.00002 1.86407 A24 1.89449 -0.00000 -0.00001 -0.00001 -0.00002 1.89447 D1 -3.12744 -0.00031 -0.00002 0.00003 0.00001 -3.12742 D2 -0.02535 0.00031 -0.00006 0.00010 0.00004 -0.02531 D3 0.01883 -0.00031 0.00002 -0.00002 0.00000 0.01883 D4 3.12092 0.00031 -0.00002 0.00004 0.00003 3.12095 D5 -1.25664 0.00164 0.00000 0.00000 0.00000 -1.25664 D6 1.92223 0.00106 0.00002 -0.00006 -0.00004 1.92219 D7 1.92241 0.00106 0.00004 -0.00006 -0.00002 1.92239 D8 -1.18190 0.00048 0.00006 -0.00012 -0.00006 -1.18197 D9 2.13779 -0.00029 0.00015 0.00000 0.00015 2.13793 D10 -2.07339 -0.00029 0.00014 0.00001 0.00016 -2.07323 D11 0.03169 -0.00029 0.00013 0.00001 0.00014 0.03183 D12 -1.04169 0.00029 0.00011 0.00006 0.00017 -1.04152 D13 1.03032 0.00029 0.00011 0.00008 0.00018 1.03050 D14 3.13540 0.00029 0.00010 0.00007 0.00017 3.13556 D15 0.01865 -0.00030 0.00004 -0.00001 0.00003 0.01868 D16 -3.12761 -0.00031 0.00002 -0.00001 0.00001 -3.12760 D17 3.12093 0.00031 0.00001 0.00006 0.00007 3.12100 D18 -0.02533 0.00031 -0.00000 0.00006 0.00006 -0.02528 D19 1.03112 0.00029 -0.00011 0.00004 -0.00007 1.03105 D20 3.13616 0.00029 -0.00009 0.00004 -0.00005 3.13611 D21 -1.04090 0.00029 -0.00007 0.00000 -0.00007 -1.04097 D22 -2.07277 -0.00029 -0.00008 -0.00003 -0.00011 -2.07288 D23 0.03227 -0.00029 -0.00006 -0.00003 -0.00009 0.03218 D24 2.13839 -0.00029 -0.00005 -0.00006 -0.00011 2.13828 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-5.931447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3325 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5088 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3325 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5088 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0939 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0939 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0907 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3679 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.414 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.08 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.1375 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.7462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0834 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.7432 -DE/DX = 0.0 ! ! A9 A(4,3,13) 122.1375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.416 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3666 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2169 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.6319 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5196 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.1545 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8024 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5452 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.0245 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5163 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.1531 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.633 -DE/DX = 0.0 ! ! A22 A(14,13,15) 108.0251 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8043 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.5465 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.1889 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -1.4522 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 1.0787 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) 178.8153 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) -72.0001 -DE/DX = 0.0016 ! ! D6 D(1,2,3,13) 110.1358 -DE/DX = 0.0011 ! ! D7 D(9,2,3,4) 110.1461 -DE/DX = 0.0011 ! ! D8 D(9,2,3,13) -67.7181 -DE/DX = 0.0005 ! ! D9 D(1,2,9,10) 122.4863 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -118.7965 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) 1.8157 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -59.6844 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 59.0328 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) 179.645 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 1.0686 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -179.1989 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) 178.816 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -1.4515 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 59.079 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) 179.6887 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -59.6393 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -118.7608 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) 1.8489 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 122.5209 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01862914 RMS(Int)= 0.01032897 Iteration 2 RMS(Cart)= 0.00033649 RMS(Int)= 0.01032829 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.01032829 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032829 Iteration 1 RMS(Cart)= 0.01140778 RMS(Int)= 0.00633061 Iteration 2 RMS(Cart)= 0.00699025 RMS(Int)= 0.00704155 Iteration 3 RMS(Cart)= 0.00428436 RMS(Int)= 0.00805056 Iteration 4 RMS(Cart)= 0.00262624 RMS(Int)= 0.00881364 Iteration 5 RMS(Cart)= 0.00160995 RMS(Int)= 0.00932189 Iteration 6 RMS(Cart)= 0.00098698 RMS(Int)= 0.00964614 Iteration 7 RMS(Cart)= 0.00060509 RMS(Int)= 0.00984917 Iteration 8 RMS(Cart)= 0.00037096 RMS(Int)= 0.00997514 Iteration 9 RMS(Cart)= 0.00022743 RMS(Int)= 0.01005291 Iteration 10 RMS(Cart)= 0.00013943 RMS(Int)= 0.01010079 Iteration 11 RMS(Cart)= 0.00008548 RMS(Int)= 0.01013021 Iteration 12 RMS(Cart)= 0.00005241 RMS(Int)= 0.01014828 Iteration 13 RMS(Cart)= 0.00003213 RMS(Int)= 0.01015937 Iteration 14 RMS(Cart)= 0.00001970 RMS(Int)= 0.01016617 Iteration 15 RMS(Cart)= 0.00001208 RMS(Int)= 0.01017034 Iteration 16 RMS(Cart)= 0.00000740 RMS(Int)= 0.01017290 Iteration 17 RMS(Cart)= 0.00000454 RMS(Int)= 0.01017447 Iteration 18 RMS(Cart)= 0.00000278 RMS(Int)= 0.01017543 Iteration 19 RMS(Cart)= 0.00000171 RMS(Int)= 0.01017602 Iteration 20 RMS(Cart)= 0.00000105 RMS(Int)= 0.01017638 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.01017660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297947 -0.711730 2.206349 2 6 0 -0.245798 -0.047442 1.729456 3 6 0 1.023654 0.047569 2.510176 4 6 0 1.072754 0.711740 3.664381 5 1 0 0.196914 1.202697 4.071141 6 1 0 1.990738 0.779644 4.238035 7 1 0 -2.224024 -0.779818 1.645885 8 1 0 -1.265767 -1.202623 3.171529 9 6 0 -0.270464 0.641457 0.387280 10 1 0 -0.062315 1.710007 0.498416 11 1 0 0.493128 0.238758 -0.284556 12 1 0 -1.240991 0.525568 -0.096814 13 6 0 2.232522 -0.641450 1.926687 14 1 0 2.487913 -0.238429 0.942342 15 1 0 3.102300 -0.526057 2.574666 16 1 0 2.039170 -1.709893 1.790614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332562 0.000000 3 C 2.461438 1.493338 0.000000 4 C 3.126075 2.461477 1.332562 0.000000 5 H 3.062203 2.691158 2.110552 1.083322 0.000000 6 H 4.143355 3.461088 2.111085 1.084613 1.850576 7 H 1.084608 2.111099 3.461067 4.143406 3.958936 8 H 1.083321 2.110534 2.691062 3.062085 2.955384 9 C 2.489146 1.508850 2.556196 3.542395 3.755565 10 H 3.210706 2.153545 2.826696 3.508312 3.617863 11 H 3.211850 2.164294 2.851060 4.019177 4.470908 12 H 2.615092 2.157316 3.486187 4.419803 4.460708 13 C 3.542225 2.556133 1.508830 2.489130 3.484718 14 H 4.019262 2.851175 2.164244 3.211696 4.137016 15 H 4.419537 3.486146 2.157307 2.615087 3.697201 16 H 3.507921 2.826403 2.153535 3.210805 4.132540 6 7 8 9 10 6 H 0.000000 7 H 5.188004 0.000000 8 H 3.958742 1.850570 0.000000 9 C 4.467712 2.724061 3.484724 0.000000 10 H 4.366390 3.491261 4.132462 1.094293 0.000000 11 H 4.794708 3.485257 4.137126 1.093893 1.756740 12 H 5.412905 2.389014 3.697204 1.090733 1.773830 13 C 2.724023 4.467528 3.755340 3.206332 3.582679 14 H 3.485004 4.794834 4.470913 2.948040 3.239929 15 H 2.388980 5.412648 4.460269 4.186083 4.396088 16 H 3.491420 4.365868 3.617576 3.582262 4.216839 11 12 13 14 15 11 H 0.000000 12 H 1.767675 0.000000 13 C 2.947856 4.185902 0.000000 14 H 2.390012 3.945664 1.093885 0.000000 15 H 3.945615 5.206428 1.090737 1.767677 0.000000 16 H 3.239416 4.395352 1.094290 1.756742 1.773823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7383514 2.8526619 2.3157610 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5637909880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001274 -0.000042 -0.002054 Rot= 1.000000 0.000004 0.000002 -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) = -234.696244745 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607027 0.000960435 0.000529905 2 6 0.000457026 0.000663676 0.000481685 3 6 -0.000633501 -0.000663042 -0.000188490 4 6 -0.000198907 -0.000959742 0.000783032 5 1 0.000138578 0.000186726 -0.000221203 6 1 0.000038662 0.000056876 -0.000084541 7 1 0.000056444 -0.000058308 -0.000070444 8 1 0.000132312 -0.000188495 -0.000223324 9 6 0.000204936 -0.001131592 -0.000558862 10 1 -0.000037903 -0.000063754 0.000134695 11 1 -0.000067976 0.000053827 -0.000151416 12 1 0.000043256 0.000012994 -0.000028165 13 6 0.000404506 0.001131235 -0.000437319 14 1 0.000166336 -0.000051018 -0.000008495 15 1 0.000006885 -0.000014164 -0.000052620 16 1 -0.000103627 0.000064347 0.000095562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131592 RMS 0.000421218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150712 RMS 0.000297495 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00187 0.00242 0.01454 0.01789 0.02987 Eigenvalues --- 0.03313 0.03620 0.03871 0.05837 0.06216 Eigenvalues --- 0.06509 0.06819 0.11054 0.12678 0.13062 Eigenvalues --- 0.13898 0.14486 0.14690 0.14965 0.15573 Eigenvalues --- 0.15934 0.16200 0.17507 0.18081 0.19841 Eigenvalues --- 0.23358 0.29765 0.31137 0.33103 0.33550 Eigenvalues --- 0.34110 0.34173 0.34480 0.34743 0.34870 Eigenvalues --- 0.35527 0.35595 0.35922 0.36197 0.58311 Eigenvalues --- 0.593871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.91851982D-04 EMin= 1.86836525D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03685745 RMS(Int)= 0.00061475 Iteration 2 RMS(Cart)= 0.00073850 RMS(Int)= 0.00006039 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006039 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00001045 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00001144 Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001210 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001252 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51818 0.00006 0.00000 0.00074 0.00074 2.51892 R2 2.04961 -0.00001 0.00000 -0.00005 -0.00005 2.04956 R3 2.04718 -0.00011 0.00000 -0.00037 -0.00037 2.04681 R4 2.82200 -0.00023 0.00000 -0.00231 -0.00231 2.81969 R5 2.85131 0.00002 0.00000 0.00056 0.00056 2.85187 R6 2.51818 0.00006 0.00000 0.00069 0.00069 2.51886 R7 2.85128 0.00002 0.00000 0.00024 0.00024 2.85151 R8 2.04718 -0.00011 0.00000 -0.00037 -0.00037 2.04681 R9 2.04962 -0.00001 0.00000 -0.00007 -0.00007 2.04955 R10 2.06791 -0.00006 0.00000 0.00000 0.00000 2.06792 R11 2.06716 0.00003 0.00000 -0.00025 -0.00025 2.06691 R12 2.06119 -0.00003 0.00000 -0.00029 -0.00029 2.06089 R13 2.06714 0.00003 0.00000 -0.00030 -0.00030 2.06685 R14 2.06119 -0.00003 0.00000 -0.00017 -0.00017 2.06102 R15 2.06791 -0.00006 0.00000 0.00011 0.00011 2.06801 A1 2.11826 -0.00003 0.00000 -0.00025 -0.00025 2.11801 A2 2.11915 -0.00002 0.00000 -0.00011 -0.00012 2.11904 A3 2.04576 0.00006 0.00000 0.00038 0.00038 2.04614 A4 2.11275 0.00005 0.00000 -0.00041 -0.00060 2.11215 A5 2.13299 -0.00043 0.00000 -0.00412 -0.00430 2.12868 A6 2.03745 0.00038 0.00000 0.00452 0.00434 2.04179 A7 2.11281 0.00005 0.00000 -0.00053 -0.00071 2.11209 A8 2.03739 0.00038 0.00000 0.00436 0.00418 2.04157 A9 2.13299 -0.00042 0.00000 -0.00384 -0.00401 2.12897 A10 2.11918 -0.00003 0.00000 -0.00031 -0.00031 2.11887 A11 2.11823 -0.00003 0.00000 -0.00035 -0.00035 2.11789 A12 2.04576 0.00006 0.00000 0.00066 0.00066 2.04642 A13 1.93091 -0.00025 0.00000 0.00202 0.00202 1.93293 A14 1.94640 0.00028 0.00000 0.00069 0.00069 1.94709 A15 1.93996 0.00004 0.00000 -0.00198 -0.00198 1.93798 A16 1.86405 0.00002 0.00000 0.00105 0.00105 1.86510 A17 1.89449 0.00004 0.00000 -0.00045 -0.00045 1.89404 A18 1.88538 -0.00013 0.00000 -0.00131 -0.00131 1.88407 A19 1.94636 0.00028 0.00000 0.00102 0.00102 1.94739 A20 1.93997 0.00004 0.00000 -0.00145 -0.00145 1.93851 A21 1.93092 -0.00026 0.00000 0.00181 0.00181 1.93273 A22 1.88539 -0.00013 0.00000 -0.00134 -0.00134 1.88405 A23 1.86407 0.00002 0.00000 0.00088 0.00088 1.86495 A24 1.89448 0.00004 0.00000 -0.00094 -0.00094 1.89354 D1 3.13621 0.00016 0.00000 0.01360 0.01354 -3.13343 D2 -0.00575 0.00001 0.00000 -0.02326 -0.02320 -0.02895 D3 -0.00072 -0.00018 0.00000 0.01020 0.01014 0.00942 D4 3.14050 -0.00034 0.00000 -0.02667 -0.02661 3.11389 D5 -1.15192 0.00085 0.00000 0.00000 -0.00000 -1.15192 D6 1.98983 0.00100 0.00000 0.03473 0.03478 2.02461 D7 1.99003 0.00100 0.00000 0.03493 0.03498 2.02501 D8 -1.15141 0.00115 0.00000 0.06966 0.06976 -1.08165 D9 2.11918 0.00003 0.00000 0.04684 0.04683 2.16601 D10 -2.09197 0.00007 0.00000 0.04993 0.04992 -2.04205 D11 0.01308 0.00013 0.00000 0.04737 0.04736 0.06044 D12 -1.02277 -0.00012 0.00000 0.01148 0.01149 -1.01128 D13 1.04926 -0.00008 0.00000 0.01457 0.01458 1.06384 D14 -3.12887 -0.00002 0.00000 0.01201 0.01202 -3.11685 D15 -0.00087 -0.00018 0.00000 0.01060 0.01054 0.00967 D16 3.13604 0.00016 0.00000 0.01352 0.01347 -3.13368 D17 3.14055 -0.00034 0.00000 -0.02606 -0.02600 3.11456 D18 -0.00572 0.00001 0.00000 -0.02313 -0.02307 -0.02879 D19 1.04981 -0.00008 0.00000 0.01130 0.01131 1.06113 D20 -3.12833 -0.00002 0.00000 0.00929 0.00930 -3.11902 D21 -1.02222 -0.00012 0.00000 0.00835 0.00836 -1.01386 D22 -2.09162 0.00007 0.00000 0.04646 0.04645 -2.04517 D23 0.01343 0.00013 0.00000 0.04445 0.04444 0.05787 D24 2.11953 0.00003 0.00000 0.04351 0.04350 2.16303 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.131662 0.001800 NO RMS Displacement 0.036904 0.001200 NO Predicted change in Energy=-9.860185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311388 -0.695504 2.214404 2 6 0 -0.252669 -0.038402 1.741012 3 6 0 1.016565 0.038766 2.521718 4 6 0 1.071331 0.695395 3.680395 5 1 0 0.197617 1.183920 4.094073 6 1 0 1.992764 0.761047 4.248684 7 1 0 -2.234130 -0.761388 1.648259 8 1 0 -1.286547 -1.184702 3.180443 9 6 0 -0.261673 0.617689 0.381973 10 1 0 -0.013868 1.680480 0.462906 11 1 0 0.479348 0.169085 -0.285829 12 1 0 -1.239995 0.525126 -0.090974 13 6 0 2.233291 -0.617220 1.916565 14 1 0 2.493560 -0.170544 0.952727 15 1 0 3.097691 -0.523169 2.574951 16 1 0 2.049890 -1.680578 1.734280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332955 0.000000 3 C 2.460276 1.492117 0.000000 4 C 3.124272 2.460211 1.332926 0.000000 5 H 3.056548 2.689558 2.110534 1.083127 0.000000 6 H 4.144546 3.459698 2.111177 1.084575 1.850751 7 H 1.084580 2.111279 3.459797 4.144619 3.959751 8 H 1.083127 2.110656 2.689817 3.056845 2.940719 9 C 2.486801 1.509147 2.558819 3.558444 3.783022 10 H 3.224376 2.155257 2.827671 3.535574 3.671059 11 H 3.194591 2.164945 2.861452 4.044549 4.504754 12 H 2.609559 2.156049 3.486369 4.426560 4.473853 13 C 3.558031 2.558485 1.508957 2.486806 3.482760 14 H 4.042899 2.860179 2.164961 3.195740 4.119949 15 H 4.427151 3.486454 2.156313 2.610179 3.692196 16 H 3.535404 2.828174 2.154986 3.223381 4.147878 6 7 8 9 10 6 H 0.000000 7 H 5.191017 0.000000 8 H 3.959919 1.850594 0.000000 9 C 4.478225 2.719544 3.482875 0.000000 10 H 4.382242 3.506757 4.148974 1.094295 0.000000 11 H 4.816914 3.459688 4.119001 1.093763 1.757322 12 H 5.416551 2.380830 3.691591 1.090578 1.773418 13 C 2.719606 4.477792 3.782682 3.178808 3.527361 14 H 3.461501 4.814967 4.503381 2.922051 3.154902 15 H 2.381482 5.416993 4.475018 4.170856 4.358738 16 H 3.505286 4.382366 3.670026 3.529036 4.143935 11 12 13 14 15 11 H 0.000000 12 H 1.766599 0.000000 13 C 2.923206 4.171196 0.000000 14 H 2.388811 3.938616 1.093728 0.000000 15 H 3.939416 5.198230 1.090644 1.766615 0.000000 16 H 3.157325 4.361195 1.094346 1.757234 1.773192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7440082 2.8774274 2.2971949 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6046538958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.73D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.003817 0.000831 0.006488 Rot= 1.000000 -0.000078 0.000018 0.000068 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696344543 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682228 0.001468759 0.000815197 2 6 0.000814629 -0.002926334 -0.000754193 3 6 0.000246184 0.002940629 -0.001088801 4 6 -0.000414148 -0.001485456 0.000990711 5 1 0.000010216 0.000038384 -0.000006311 6 1 -0.000026163 -0.000018719 0.000018768 7 1 0.000001185 0.000036345 0.000027533 8 1 0.000016577 -0.000023655 -0.000000889 9 6 0.000017415 -0.000043054 0.000047699 10 1 -0.000008757 -0.000003395 -0.000004499 11 1 0.000051032 -0.000033791 0.000015750 12 1 -0.000024231 0.000031113 -0.000027013 13 6 0.000060010 -0.000066156 0.000007084 14 1 -0.000043120 0.000060720 -0.000042708 15 1 -0.000011258 0.000000843 0.000011122 16 1 -0.000007343 0.000023767 -0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940629 RMS 0.000741187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546466 RMS 0.000316192 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.98D-05 DEPred=-9.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 9.6547D-01 4.6631D-01 Trust test= 1.01D+00 RLast= 1.55D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00241 0.01411 0.01790 0.02987 Eigenvalues --- 0.03298 0.03617 0.03891 0.05837 0.06212 Eigenvalues --- 0.06498 0.06828 0.11054 0.12681 0.13055 Eigenvalues --- 0.13885 0.14491 0.14709 0.15055 0.15574 Eigenvalues --- 0.15934 0.16198 0.17505 0.18062 0.19912 Eigenvalues --- 0.23352 0.29765 0.31141 0.33124 0.33549 Eigenvalues --- 0.34110 0.34174 0.34488 0.34745 0.34870 Eigenvalues --- 0.35527 0.35595 0.35923 0.36219 0.58312 Eigenvalues --- 0.594041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.75716103D-07 EMin= 1.87339736D-03 Quartic linear search produced a step of 0.04131. Iteration 1 RMS(Cart)= 0.00298215 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51892 0.00010 0.00003 0.00014 0.00017 2.51909 R2 2.04956 -0.00002 -0.00000 -0.00005 -0.00005 2.04951 R3 2.04681 0.00001 -0.00002 0.00003 0.00002 2.04683 R4 2.81969 -0.00014 -0.00010 -0.00041 -0.00050 2.81919 R5 2.85187 -0.00005 0.00002 -0.00013 -0.00011 2.85177 R6 2.51886 0.00013 0.00003 0.00019 0.00022 2.51908 R7 2.85151 0.00000 0.00001 0.00014 0.00015 2.85167 R8 2.04681 0.00001 -0.00002 0.00003 0.00001 2.04683 R9 2.04955 -0.00001 -0.00000 -0.00006 -0.00006 2.04949 R10 2.06792 -0.00000 0.00000 -0.00001 -0.00001 2.06791 R11 2.06691 0.00004 -0.00001 0.00011 0.00010 2.06701 R12 2.06089 0.00003 -0.00001 0.00009 0.00008 2.06097 R13 2.06685 0.00005 -0.00001 0.00014 0.00013 2.06698 R14 2.06102 -0.00000 -0.00001 0.00001 -0.00000 2.06102 R15 2.06801 -0.00002 0.00000 -0.00010 -0.00010 2.06792 A1 2.11801 0.00000 -0.00001 -0.00000 -0.00001 2.11800 A2 2.11904 -0.00001 -0.00000 -0.00003 -0.00003 2.11900 A3 2.04614 0.00001 0.00002 0.00003 0.00004 2.04618 A4 2.11215 0.00004 -0.00002 0.00029 0.00025 2.11240 A5 2.12868 0.00010 -0.00018 0.00033 0.00014 2.12883 A6 2.04179 -0.00013 0.00018 -0.00062 -0.00045 2.04134 A7 2.11209 0.00006 -0.00003 0.00044 0.00040 2.11249 A8 2.04157 -0.00011 0.00017 -0.00056 -0.00039 2.04118 A9 2.12897 0.00006 -0.00017 0.00010 -0.00007 2.12890 A10 2.11887 0.00001 -0.00001 -0.00001 -0.00002 2.11885 A11 2.11789 0.00001 -0.00001 0.00005 0.00004 2.11792 A12 2.04642 -0.00002 0.00003 -0.00004 -0.00002 2.04641 A13 1.93293 0.00000 0.00008 0.00012 0.00020 1.93313 A14 1.94709 -0.00008 0.00003 -0.00074 -0.00072 1.94637 A15 1.93798 0.00006 -0.00008 0.00054 0.00046 1.93844 A16 1.86510 0.00002 0.00004 -0.00006 -0.00001 1.86509 A17 1.89404 -0.00003 -0.00002 -0.00012 -0.00014 1.89391 A18 1.88407 0.00002 -0.00005 0.00025 0.00020 1.88427 A19 1.94739 -0.00010 0.00004 -0.00097 -0.00093 1.94646 A20 1.93851 0.00000 -0.00006 0.00008 0.00002 1.93853 A21 1.93273 0.00001 0.00007 0.00022 0.00029 1.93303 A22 1.88405 0.00005 -0.00006 0.00023 0.00017 1.88422 A23 1.86495 0.00003 0.00004 0.00019 0.00022 1.86517 A24 1.89354 0.00001 -0.00004 0.00029 0.00025 1.89379 D1 -3.13343 -0.00032 0.00056 -0.00086 -0.00031 -3.13374 D2 -0.02895 0.00024 -0.00096 -0.00118 -0.00214 -0.03109 D3 0.00942 -0.00030 0.00042 -0.00035 0.00007 0.00949 D4 3.11389 0.00026 -0.00110 -0.00067 -0.00176 3.11213 D5 -1.15192 0.00155 -0.00000 0.00000 0.00000 -1.15192 D6 2.02461 0.00102 0.00144 0.00038 0.00181 2.02642 D7 2.02501 0.00101 0.00145 0.00029 0.00173 2.02674 D8 -1.08165 0.00048 0.00288 0.00066 0.00355 -1.07810 D9 2.16601 -0.00026 0.00193 0.00094 0.00287 2.16888 D10 -2.04205 -0.00028 0.00206 0.00046 0.00252 -2.03953 D11 0.06044 -0.00027 0.00196 0.00065 0.00261 0.06304 D12 -1.01128 0.00028 0.00047 0.00065 0.00113 -1.01015 D13 1.06384 0.00025 0.00060 0.00017 0.00078 1.06462 D14 -3.11685 0.00027 0.00050 0.00036 0.00086 -3.11599 D15 0.00967 -0.00031 0.00044 -0.00076 -0.00033 0.00934 D16 -3.13368 -0.00031 0.00056 -0.00088 -0.00033 -3.13401 D17 3.11456 0.00024 -0.00107 -0.00117 -0.00224 3.11231 D18 -0.02879 0.00025 -0.00095 -0.00129 -0.00224 -0.03103 D19 1.06113 0.00027 0.00047 0.00328 0.00374 1.06487 D20 -3.11902 0.00026 0.00038 0.00296 0.00335 -3.11568 D21 -1.01386 0.00029 0.00035 0.00353 0.00387 -1.00999 D22 -2.04517 -0.00027 0.00192 0.00365 0.00557 -2.03960 D23 0.05787 -0.00027 0.00184 0.00333 0.00517 0.06304 D24 2.16303 -0.00025 0.00180 0.00390 0.00570 2.16873 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011999 0.001800 NO RMS Displacement 0.002984 0.001200 NO Predicted change in Energy=-6.712927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312211 -0.695210 2.215132 2 6 0 -0.253150 -0.038356 1.741906 3 6 0 1.015903 0.038614 2.522415 4 6 0 1.071357 0.695225 3.681200 5 1 0 0.198037 1.184311 4.095069 6 1 0 1.992911 0.760273 4.249302 7 1 0 -2.234940 -0.760567 1.648957 8 1 0 -1.287662 -1.184382 3.181202 9 6 0 -0.260732 0.615832 0.382004 10 1 0 -0.010515 1.678181 0.461223 11 1 0 0.479717 0.164325 -0.284561 12 1 0 -1.239077 0.524856 -0.091294 13 6 0 2.232797 -0.615729 1.915620 14 1 0 2.493817 -0.164195 0.954174 15 1 0 3.096632 -0.525159 2.575234 16 1 0 2.048901 -1.678020 1.728004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333045 0.000000 3 C 2.460292 1.491850 0.000000 4 C 3.124750 2.460350 1.333040 0.000000 5 H 3.057386 2.689955 2.110632 1.083134 0.000000 6 H 4.144890 3.459716 2.111273 1.084543 1.850722 7 H 1.084553 2.111331 3.459711 4.144990 3.960478 8 H 1.083136 2.110725 2.690006 3.057432 2.941625 9 C 2.486925 1.509090 2.558190 3.558856 3.784242 10 H 3.225460 2.155347 2.826698 3.536227 3.673178 11 H 3.193473 2.164427 2.860491 4.044645 4.505649 12 H 2.610271 2.156359 3.486093 4.427058 4.475021 13 C 3.558525 2.558020 1.509037 2.486929 3.482870 14 H 4.044483 2.860453 2.164426 3.193535 4.117559 15 H 4.426792 3.486037 2.156400 2.610410 3.692430 16 H 3.535573 2.826328 2.155228 3.225347 4.149895 6 7 8 9 10 6 H 0.000000 7 H 5.191288 0.000000 8 H 3.960389 1.850602 0.000000 9 C 4.478366 2.719768 3.482939 0.000000 10 H 4.382444 3.508029 4.150139 1.094290 0.000000 11 H 4.816723 3.458798 4.117542 1.093815 1.757350 12 H 5.416821 2.381708 3.692301 1.090618 1.773358 13 C 2.719742 4.478030 3.784005 3.175910 3.522746 14 H 3.458817 4.816589 4.505554 2.919479 3.147861 15 H 2.381814 5.416554 4.474797 4.169413 4.356387 16 H 3.507898 4.381696 3.672617 3.522481 4.136425 11 12 13 14 15 11 H 0.000000 12 H 1.766802 0.000000 13 C 2.919344 4.169238 0.000000 14 H 2.387255 3.937295 1.093798 0.000000 15 H 3.937265 5.197237 1.090644 1.766781 0.000000 16 H 3.147537 4.355836 1.094294 1.757393 1.773310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7433810 2.8796173 2.2967750 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6153381501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000435 -0.000533 0.000483 Rot= 1.000000 0.000052 -0.000017 -0.000036 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) = -234.696345249 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615126 0.001563992 0.000828241 2 6 0.000678854 -0.003032549 -0.000784468 3 6 0.000391693 0.003034937 -0.000970394 4 6 -0.000475995 -0.001574401 0.000903052 5 1 0.000001983 0.000003278 0.000007442 6 1 -0.000001664 0.000002813 0.000008667 7 1 0.000000671 0.000006035 0.000002761 8 1 0.000008636 0.000003674 0.000004863 9 6 0.000006111 -0.000001784 0.000007036 10 1 -0.000004262 0.000002052 -0.000000776 11 1 -0.000000512 -0.000003997 -0.000003037 12 1 -0.000000012 0.000002174 -0.000001659 13 6 0.000017965 -0.000019927 0.000017246 14 1 -0.000001364 0.000008738 -0.000008443 15 1 -0.000010835 0.000002578 -0.000003544 16 1 0.000003857 0.000002389 -0.000006987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034937 RMS 0.000758447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579665 RMS 0.000319665 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 50 out of 61 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= -7.05D-07 DEPred=-6.71D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.39D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00177 0.00236 0.01442 0.01791 0.02988 Eigenvalues --- 0.03311 0.03613 0.03864 0.05848 0.06234 Eigenvalues --- 0.06500 0.06815 0.11055 0.12688 0.13101 Eigenvalues --- 0.13833 0.14457 0.14653 0.15004 0.15619 Eigenvalues --- 0.15980 0.16190 0.17529 0.18259 0.20040 Eigenvalues --- 0.23325 0.29758 0.31337 0.32864 0.33541 Eigenvalues --- 0.34099 0.34157 0.34422 0.34738 0.34850 Eigenvalues --- 0.35525 0.35600 0.35919 0.36121 0.58304 Eigenvalues --- 0.594051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.01171939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22140 -0.22140 Iteration 1 RMS(Cart)= 0.00059334 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51909 0.00000 0.00004 -0.00003 0.00000 2.51909 R2 2.04951 -0.00000 -0.00001 0.00001 -0.00000 2.04950 R3 2.04683 0.00000 0.00000 0.00000 0.00001 2.04684 R4 2.81919 -0.00002 -0.00011 0.00006 -0.00005 2.81914 R5 2.85177 -0.00000 -0.00002 0.00001 -0.00001 2.85175 R6 2.51908 0.00001 0.00005 -0.00003 0.00001 2.51910 R7 2.85167 0.00001 0.00003 0.00001 0.00004 2.85171 R8 2.04683 0.00000 0.00000 0.00000 0.00001 2.04683 R9 2.04949 0.00000 -0.00001 0.00002 0.00001 2.04950 R10 2.06791 0.00000 -0.00000 0.00001 0.00000 2.06791 R11 2.06701 0.00000 0.00002 -0.00001 0.00002 2.06703 R12 2.06097 0.00000 0.00002 -0.00001 0.00000 2.06097 R13 2.06698 0.00001 0.00003 0.00002 0.00004 2.06702 R14 2.06102 -0.00001 -0.00000 -0.00003 -0.00003 2.06099 R15 2.06792 -0.00000 -0.00002 0.00001 -0.00002 2.06790 A1 2.11800 0.00000 -0.00000 0.00003 0.00003 2.11803 A2 2.11900 -0.00001 -0.00001 -0.00007 -0.00008 2.11893 A3 2.04618 0.00001 0.00001 0.00004 0.00005 2.04623 A4 2.11240 -0.00002 0.00006 -0.00010 -0.00005 2.11236 A5 2.12883 0.00005 0.00003 0.00001 0.00004 2.12887 A6 2.04134 -0.00001 -0.00010 0.00010 0.00000 2.04134 A7 2.11249 -0.00003 0.00009 -0.00017 -0.00008 2.11241 A8 2.04118 0.00001 -0.00009 0.00016 0.00007 2.04125 A9 2.12890 0.00004 -0.00002 0.00002 0.00000 2.12890 A10 2.11885 0.00001 -0.00000 0.00003 0.00002 2.11888 A11 2.11792 0.00001 0.00001 0.00004 0.00005 2.11797 A12 2.04641 -0.00001 -0.00000 -0.00007 -0.00007 2.04634 A13 1.93313 0.00000 0.00004 -0.00001 0.00003 1.93317 A14 1.94637 -0.00000 -0.00016 0.00014 -0.00002 1.94636 A15 1.93844 0.00000 0.00010 -0.00009 0.00001 1.93845 A16 1.86509 0.00000 -0.00000 0.00004 0.00004 1.86512 A17 1.89391 -0.00000 -0.00003 -0.00001 -0.00004 1.89386 A18 1.88427 -0.00000 0.00004 -0.00006 -0.00002 1.88424 A19 1.94646 -0.00001 -0.00021 0.00008 -0.00012 1.94633 A20 1.93853 -0.00001 0.00000 -0.00007 -0.00007 1.93847 A21 1.93303 0.00001 0.00006 0.00008 0.00014 1.93317 A22 1.88422 0.00000 0.00004 -0.00005 -0.00001 1.88421 A23 1.86517 -0.00000 0.00005 -0.00004 0.00001 1.86518 A24 1.89379 0.00000 0.00006 -0.00000 0.00005 1.89384 D1 -3.13374 -0.00030 -0.00007 -0.00012 -0.00019 -3.13392 D2 -0.03109 0.00029 -0.00047 0.00021 -0.00027 -0.03136 D3 0.00949 -0.00029 0.00002 0.00005 0.00007 0.00956 D4 3.11213 0.00030 -0.00039 0.00038 -0.00001 3.11212 D5 -1.15192 0.00158 0.00000 0.00000 0.00000 -1.15192 D6 2.02642 0.00102 0.00040 -0.00018 0.00023 2.02665 D7 2.02674 0.00102 0.00038 -0.00030 0.00008 2.02682 D8 -1.07810 0.00046 0.00079 -0.00048 0.00030 -1.07780 D9 2.16888 -0.00028 0.00064 -0.00014 0.00050 2.16938 D10 -2.03953 -0.00028 0.00056 -0.00000 0.00056 -2.03897 D11 0.06304 -0.00028 0.00058 -0.00005 0.00052 0.06356 D12 -1.01015 0.00028 0.00025 0.00017 0.00042 -1.00973 D13 1.06462 0.00029 0.00017 0.00030 0.00048 1.06510 D14 -3.11599 0.00028 0.00019 0.00025 0.00044 -3.11555 D15 0.00934 -0.00029 -0.00007 0.00013 0.00006 0.00940 D16 -3.13401 -0.00030 -0.00007 0.00001 -0.00007 -3.13407 D17 3.11231 0.00029 -0.00050 0.00032 -0.00018 3.11214 D18 -0.03103 0.00029 -0.00050 0.00019 -0.00030 -0.03133 D19 1.06487 0.00029 0.00083 0.00033 0.00116 1.06603 D20 -3.11568 0.00028 0.00074 0.00027 0.00102 -3.11466 D21 -1.00999 0.00029 0.00086 0.00028 0.00113 -1.00885 D22 -2.03960 -0.00028 0.00123 0.00016 0.00139 -2.03821 D23 0.06304 -0.00028 0.00114 0.00010 0.00124 0.06428 D24 2.16873 -0.00028 0.00126 0.00010 0.00136 2.17009 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002440 0.001800 NO RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-2.307570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312230 -0.695201 2.215271 2 6 0 -0.253175 -0.038413 1.741935 3 6 0 1.015871 0.038540 2.522406 4 6 0 1.071269 0.695248 3.681148 5 1 0 0.197929 1.184339 4.094978 6 1 0 1.992760 0.760307 4.249362 7 1 0 -2.235059 -0.760447 1.649252 8 1 0 -1.287582 -1.184221 3.181419 9 6 0 -0.260718 0.615598 0.381956 10 1 0 -0.009994 1.677846 0.460953 11 1 0 0.479361 0.163606 -0.284704 12 1 0 -1.239203 0.525042 -0.091137 13 6 0 2.232871 -0.615618 1.915575 14 1 0 2.494478 -0.163076 0.954736 15 1 0 3.096366 -0.525894 2.575723 16 1 0 2.048844 -1.677657 1.726713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333047 0.000000 3 C 2.460236 1.491823 0.000000 4 C 3.124613 2.460276 1.333048 0.000000 5 H 3.057212 2.689875 2.110655 1.083138 0.000000 6 H 4.144754 3.459678 2.111311 1.084549 1.850691 7 H 1.084550 2.111347 3.459671 4.144810 3.960202 8 H 1.083139 2.110684 2.689859 3.057174 2.941328 9 C 2.486949 1.509083 2.558164 3.558820 3.784225 10 H 3.225648 2.155365 2.826537 3.536140 3.673271 11 H 3.193309 2.164414 2.860656 4.044871 4.505854 12 H 2.610334 2.156360 3.486065 4.426893 4.474771 13 C 3.558636 2.558074 1.509058 2.486954 3.482906 14 H 4.045136 2.860912 2.164375 3.193050 4.117133 15 H 4.426545 3.486010 2.156360 2.610397 3.692421 16 H 3.535637 2.826066 2.155341 3.225857 4.150373 6 7 8 9 10 6 H 0.000000 7 H 5.191119 0.000000 8 H 3.960093 1.850630 0.000000 9 C 4.478385 2.719846 3.482928 0.000000 10 H 4.382345 3.508311 4.150253 1.094292 0.000000 11 H 4.817073 3.458632 4.117370 1.093823 1.757383 12 H 5.416721 2.381841 3.692363 1.090619 1.773335 13 C 2.719814 4.478203 3.784079 3.175825 3.522264 14 H 3.458168 4.817440 4.506088 2.919848 3.147251 15 H 2.381875 5.416406 4.474289 4.169608 4.356396 16 H 3.508643 4.381678 3.673063 3.521572 4.135259 11 12 13 14 15 11 H 0.000000 12 H 1.766796 0.000000 13 C 2.919455 4.169328 0.000000 14 H 2.388227 3.937985 1.093821 0.000000 15 H 3.937787 5.197477 1.090628 1.766778 0.000000 16 H 3.146320 4.355195 1.094286 1.757411 1.773324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7432964 2.8798119 2.2967239 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6158722127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.72D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000038 -0.000172 0.000008 Rot= 1.000000 0.000015 -0.000003 -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) = -234.696345271 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615431 0.001579957 0.000836784 2 6 0.000674758 -0.003043769 -0.000793604 3 6 0.000403556 0.003043240 -0.000960405 4 6 -0.000471941 -0.001585140 0.000914588 5 1 0.000001730 0.000001748 0.000001958 6 1 -0.000000337 0.000002321 0.000001749 7 1 0.000002171 -0.000000331 -0.000000506 8 1 0.000003348 -0.000000038 0.000000692 9 6 0.000001873 0.000001013 0.000000508 10 1 -0.000001486 -0.000001092 -0.000000165 11 1 0.000000148 -0.000000281 0.000000068 12 1 -0.000000330 -0.000001342 -0.000001086 13 6 0.000004434 0.000000603 0.000002597 14 1 -0.000001322 0.000000140 -0.000001590 15 1 -0.000000893 0.000001545 -0.000000845 16 1 -0.000000279 0.000001424 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043769 RMS 0.000761623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581748 RMS 0.000320036 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 50 out of 61 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= -2.20D-08 DEPred=-2.31D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 3.30D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00206 0.00226 0.01407 0.01785 0.02989 Eigenvalues --- 0.03307 0.03607 0.03845 0.05853 0.06258 Eigenvalues --- 0.06489 0.06818 0.11054 0.12687 0.13167 Eigenvalues --- 0.13569 0.14317 0.14584 0.14886 0.15484 Eigenvalues --- 0.15977 0.16234 0.17542 0.18309 0.20412 Eigenvalues --- 0.23212 0.29800 0.31409 0.32431 0.33541 Eigenvalues --- 0.34070 0.34136 0.34357 0.34717 0.34803 Eigenvalues --- 0.35521 0.35583 0.35907 0.36041 0.58362 Eigenvalues --- 0.594001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.05802407D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82228 0.19614 -0.01843 Iteration 1 RMS(Cart)= 0.00009916 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 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 2.51909 0.00000 0.00000 0.00000 0.00000 2.51910 R2 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R3 2.04684 0.00000 -0.00000 0.00000 0.00000 2.04684 R4 2.81914 -0.00000 -0.00000 -0.00001 -0.00001 2.81913 R5 2.85175 0.00000 0.00000 0.00000 0.00000 2.85175 R6 2.51910 -0.00000 0.00000 -0.00000 -0.00000 2.51909 R7 2.85171 0.00000 -0.00000 0.00001 0.00001 2.85171 R8 2.04683 -0.00000 -0.00000 0.00000 -0.00000 2.04683 R9 2.04950 0.00000 -0.00000 0.00001 0.00000 2.04950 R10 2.06791 -0.00000 -0.00000 0.00000 0.00000 2.06791 R11 2.06703 0.00000 -0.00000 -0.00000 -0.00000 2.06702 R12 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R13 2.06702 0.00000 -0.00001 0.00001 0.00000 2.06702 R14 2.06099 -0.00000 0.00001 -0.00001 -0.00000 2.06098 R15 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 A1 2.11803 -0.00000 -0.00001 0.00000 -0.00001 2.11802 A2 2.11893 -0.00000 0.00001 -0.00003 -0.00002 2.11891 A3 2.04623 0.00000 -0.00001 0.00003 0.00002 2.04625 A4 2.11236 -0.00001 0.00001 -0.00000 0.00001 2.11237 A5 2.12887 0.00004 -0.00000 0.00002 0.00002 2.12888 A6 2.04134 -0.00001 -0.00001 -0.00002 -0.00003 2.04132 A7 2.11241 -0.00001 0.00002 -0.00001 0.00001 2.11242 A8 2.04125 -0.00001 -0.00002 0.00001 -0.00001 2.04124 A9 2.12890 0.00004 -0.00000 0.00000 0.00000 2.12891 A10 2.11888 0.00000 -0.00000 0.00002 0.00002 2.11889 A11 2.11797 0.00000 -0.00001 0.00001 0.00001 2.11797 A12 2.04634 -0.00000 0.00001 -0.00003 -0.00002 2.04632 A13 1.93317 -0.00000 -0.00000 -0.00001 -0.00001 1.93315 A14 1.94636 -0.00000 -0.00001 0.00001 0.00000 1.94636 A15 1.93845 0.00000 0.00001 0.00001 0.00002 1.93846 A16 1.86512 0.00000 -0.00001 0.00000 -0.00000 1.86512 A17 1.89386 -0.00000 0.00000 -0.00001 -0.00001 1.89386 A18 1.88424 -0.00000 0.00001 -0.00001 0.00000 1.88425 A19 1.94633 -0.00000 0.00000 -0.00001 -0.00001 1.94632 A20 1.93847 0.00000 0.00001 -0.00000 0.00001 1.93848 A21 1.93317 -0.00000 -0.00002 0.00001 -0.00001 1.93316 A22 1.88421 0.00000 0.00001 0.00001 0.00001 1.88422 A23 1.86518 -0.00000 0.00000 -0.00001 -0.00001 1.86517 A24 1.89384 0.00000 -0.00000 0.00002 0.00001 1.89386 D1 -3.13392 -0.00029 0.00003 -0.00003 -0.00000 -3.13392 D2 -0.03136 0.00029 0.00001 0.00003 0.00004 -0.03132 D3 0.00956 -0.00029 -0.00001 -0.00000 -0.00002 0.00954 D4 3.11212 0.00029 -0.00003 0.00006 0.00003 3.11214 D5 -1.15192 0.00158 -0.00000 0.00000 0.00000 -1.15192 D6 2.02665 0.00102 -0.00001 -0.00001 -0.00001 2.02663 D7 2.02682 0.00102 0.00002 -0.00006 -0.00004 2.02678 D8 -1.07780 0.00046 0.00001 -0.00007 -0.00005 -1.07785 D9 2.16938 -0.00028 -0.00004 -0.00019 -0.00022 2.16916 D10 -2.03897 -0.00028 -0.00005 -0.00018 -0.00023 -2.03921 D11 0.06356 -0.00028 -0.00004 -0.00017 -0.00022 0.06335 D12 -1.00973 0.00028 -0.00005 -0.00013 -0.00018 -1.00992 D13 1.06510 0.00028 -0.00007 -0.00012 -0.00019 1.06490 D14 -3.11555 0.00028 -0.00006 -0.00011 -0.00018 -3.11573 D15 0.00940 -0.00030 -0.00002 -0.00000 -0.00002 0.00938 D16 -3.13407 -0.00029 0.00001 -0.00001 -0.00001 -3.13408 D17 3.11214 0.00029 -0.00001 0.00001 -0.00000 3.11214 D18 -0.03133 0.00029 0.00001 -0.00000 0.00001 -0.03133 D19 1.06603 0.00028 -0.00014 0.00006 -0.00007 1.06596 D20 -3.11466 0.00028 -0.00012 0.00006 -0.00006 -3.11472 D21 -1.00885 0.00028 -0.00013 0.00008 -0.00005 -1.00890 D22 -2.03821 -0.00028 -0.00014 0.00005 -0.00009 -2.03830 D23 0.06428 -0.00028 -0.00013 0.00005 -0.00008 0.06420 D24 2.17009 -0.00028 -0.00014 0.00007 -0.00006 2.17003 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.639230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.333 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.333 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5091 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0906 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.354 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4056 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2403 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0291 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.9751 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9602 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0323 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.9552 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.9773 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4027 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3506 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2467 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.7622 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.518 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.0648 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8638 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5105 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9593 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5167 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.0661 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.7624 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9573 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8669 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.5093 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5605 -DE/DX = -0.0003 ! ! D2 D(7,1,2,9) -1.7968 -DE/DX = 0.0003 ! ! D3 D(8,1,2,3) 0.5475 -DE/DX = -0.0003 ! ! D4 D(8,1,2,9) 178.3112 -DE/DX = 0.0003 ! ! D5 D(1,2,3,4) -66.0 -DE/DX = 0.0016 ! ! D6 D(1,2,3,13) 116.1184 -DE/DX = 0.001 ! ! D7 D(9,2,3,4) 116.1282 -DE/DX = 0.001 ! ! D8 D(9,2,3,13) -61.7533 -DE/DX = 0.0005 ! ! D9 D(1,2,9,10) 124.2965 -DE/DX = -0.0003 ! ! D10 D(1,2,9,11) -116.8246 -DE/DX = -0.0003 ! ! D11 D(1,2,9,12) 3.642 -DE/DX = -0.0003 ! ! D12 D(3,2,9,10) -57.8535 -DE/DX = 0.0003 ! ! D13 D(3,2,9,11) 61.0255 -DE/DX = 0.0003 ! ! D14 D(3,2,9,12) -178.5079 -DE/DX = 0.0003 ! ! D15 D(2,3,4,5) 0.5385 -DE/DX = -0.0003 ! ! D16 D(2,3,4,6) -179.5692 -DE/DX = -0.0003 ! ! D17 D(13,3,4,5) 178.3123 -DE/DX = 0.0003 ! ! D18 D(13,3,4,6) -1.7953 -DE/DX = 0.0003 ! ! D19 D(2,3,13,14) 61.0791 -DE/DX = 0.0003 ! ! D20 D(2,3,13,15) -178.4569 -DE/DX = 0.0003 ! ! D21 D(2,3,13,16) -57.803 -DE/DX = 0.0003 ! ! D22 D(4,3,13,14) -116.7809 -DE/DX = -0.0003 ! ! D23 D(4,3,13,15) 3.6831 -DE/DX = -0.0003 ! ! D24 D(4,3,13,16) 124.337 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01859975 RMS(Int)= 0.01032523 Iteration 2 RMS(Cart)= 0.00033826 RMS(Int)= 0.01032455 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.01032455 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032455 Iteration 1 RMS(Cart)= 0.01138122 RMS(Int)= 0.00632379 Iteration 2 RMS(Cart)= 0.00696884 RMS(Int)= 0.00703423 Iteration 3 RMS(Cart)= 0.00426810 RMS(Int)= 0.00804166 Iteration 4 RMS(Cart)= 0.00261436 RMS(Int)= 0.00880290 Iteration 5 RMS(Cart)= 0.00160149 RMS(Int)= 0.00930952 Iteration 6 RMS(Cart)= 0.00098108 RMS(Int)= 0.00963247 Iteration 7 RMS(Cart)= 0.00060103 RMS(Int)= 0.00983454 Iteration 8 RMS(Cart)= 0.00036821 RMS(Int)= 0.00995981 Iteration 9 RMS(Cart)= 0.00022557 RMS(Int)= 0.01003709 Iteration 10 RMS(Cart)= 0.00013819 RMS(Int)= 0.01008464 Iteration 11 RMS(Cart)= 0.00008466 RMS(Int)= 0.01011383 Iteration 12 RMS(Cart)= 0.00005187 RMS(Int)= 0.01013175 Iteration 13 RMS(Cart)= 0.00003178 RMS(Int)= 0.01014273 Iteration 14 RMS(Cart)= 0.00001947 RMS(Int)= 0.01014947 Iteration 15 RMS(Cart)= 0.00001193 RMS(Int)= 0.01015359 Iteration 16 RMS(Cart)= 0.00000731 RMS(Int)= 0.01015612 Iteration 17 RMS(Cart)= 0.00000448 RMS(Int)= 0.01015767 Iteration 18 RMS(Cart)= 0.00000274 RMS(Int)= 0.01015862 Iteration 19 RMS(Cart)= 0.00000168 RMS(Int)= 0.01015920 Iteration 20 RMS(Cart)= 0.00000103 RMS(Int)= 0.01015956 Iteration 21 RMS(Cart)= 0.00000063 RMS(Int)= 0.01015978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321112 -0.656684 2.236493 2 6 0 -0.248215 -0.044933 1.734551 3 6 0 1.020213 0.045042 2.514637 4 6 0 1.056346 0.656734 3.698619 5 1 0 0.171707 1.113704 4.125119 6 1 0 1.972860 0.715805 4.275484 7 1 0 -2.249418 -0.715940 1.678824 8 1 0 -1.302639 -1.113548 3.218451 9 6 0 -0.254010 0.585296 0.363356 10 1 0 0.015641 1.644256 0.422003 11 1 0 0.473426 0.108898 -0.300270 12 1 0 -1.237239 0.503585 -0.101457 13 6 0 2.246448 -0.585329 1.901196 14 1 0 2.511110 -0.108302 0.953084 15 1 0 3.104654 -0.504548 2.569354 16 1 0 2.072013 -1.644034 1.686144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333151 0.000000 3 C 2.459998 1.491825 0.000000 4 C 3.084669 2.460036 1.333150 0.000000 5 H 2.988259 2.689533 2.110842 1.083193 0.000000 6 H 4.109922 3.459514 2.111407 1.084555 1.850698 7 H 1.084554 2.111437 3.459503 4.109973 3.897923 8 H 1.083194 2.110855 2.689485 2.988188 2.820708 9 C 2.487943 1.509104 2.558032 3.584147 3.822474 10 H 3.220808 2.155402 2.818824 3.576937 3.744183 11 H 3.200257 2.164468 2.868231 4.078116 4.548047 12 H 2.611372 2.156377 3.485728 4.441234 4.496811 13 C 3.583992 2.557957 1.509082 2.487930 3.483833 14 H 4.078454 2.868550 2.164424 3.199935 4.126488 15 H 4.440873 3.485668 2.156371 2.611395 3.693416 16 H 3.576457 2.818320 2.155379 3.221051 4.143052 6 7 8 9 10 6 H 0.000000 7 H 5.159473 0.000000 8 H 3.897786 1.850658 0.000000 9 C 4.503412 2.721272 3.483857 0.000000 10 H 4.420638 3.504370 4.142881 1.094325 0.000000 11 H 4.853262 3.465696 4.126763 1.093854 1.757433 12 H 5.432069 2.383515 3.693397 1.090627 1.773372 13 C 2.721221 4.503256 3.822328 3.160317 3.483613 14 H 3.465142 4.853714 4.548306 2.911141 3.095299 15 H 2.383506 5.431742 4.496270 4.163510 4.332491 16 H 3.504761 4.419975 3.744016 3.482824 4.079163 11 12 13 14 15 11 H 0.000000 12 H 1.766828 0.000000 13 C 2.910671 4.163223 0.000000 14 H 2.402130 3.941647 1.093854 0.000000 15 H 3.941373 5.196307 1.090633 1.766815 0.000000 16 H 3.094203 4.331158 1.094317 1.757457 1.773369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7421129 2.9264668 2.2662692 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6707612978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.58D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001183 -0.000080 -0.001938 Rot= 1.000000 0.000008 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.696650351 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599630 0.000853789 0.000359539 2 6 0.000426635 0.000789216 0.000499164 3 6 -0.000637628 -0.000788882 -0.000153594 4 6 -0.000051668 -0.000856314 0.000690988 5 1 0.000169593 0.000242259 -0.000201058 6 1 0.000013245 0.000054448 -0.000068847 7 1 0.000056442 -0.000052852 -0.000042835 8 1 0.000106786 -0.000240698 -0.000240613 9 6 0.000145986 -0.001122992 -0.000448043 10 1 -0.000035755 -0.000057592 0.000118751 11 1 -0.000021903 0.000043122 -0.000142712 12 1 0.000040624 0.000007656 -0.000026813 13 6 0.000334406 0.001124949 -0.000330331 14 1 0.000137988 -0.000046671 -0.000047641 15 1 0.000004553 -0.000006892 -0.000048697 16 1 -0.000089674 0.000057454 0.000082742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124949 RMS 0.000404817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061069 RMS 0.000272336 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.00227 0.01408 0.01783 0.02990 Eigenvalues --- 0.03307 0.03607 0.03845 0.05853 0.06258 Eigenvalues --- 0.06489 0.06818 0.11054 0.12686 0.13170 Eigenvalues --- 0.13569 0.14316 0.14585 0.14887 0.15484 Eigenvalues --- 0.15977 0.16235 0.17540 0.18321 0.20424 Eigenvalues --- 0.23218 0.29801 0.31408 0.32433 0.33541 Eigenvalues --- 0.34070 0.34136 0.34357 0.34717 0.34803 Eigenvalues --- 0.35521 0.35583 0.35908 0.36041 0.58362 Eigenvalues --- 0.593991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.78316898D-04 EMin= 2.06499567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03465622 RMS(Int)= 0.00051017 Iteration 2 RMS(Cart)= 0.00062919 RMS(Int)= 0.00005568 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005568 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000865 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000988 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00001082 Iteration 5 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001144 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001183 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51929 0.00012 0.00000 0.00098 0.00098 2.52027 R2 2.04951 -0.00002 0.00000 -0.00024 -0.00024 2.04927 R3 2.04694 -0.00012 0.00000 -0.00034 -0.00034 2.04660 R4 2.81914 -0.00016 0.00000 -0.00271 -0.00271 2.81643 R5 2.85179 -0.00002 0.00000 0.00048 0.00048 2.85227 R6 2.51929 0.00012 0.00000 0.00085 0.00085 2.52014 R7 2.85175 -0.00002 0.00000 0.00059 0.00059 2.85234 R8 2.04694 -0.00012 0.00000 -0.00034 -0.00034 2.04660 R9 2.04951 -0.00002 0.00000 -0.00010 -0.00010 2.04941 R10 2.06797 -0.00006 0.00000 0.00004 0.00004 2.06801 R11 2.06708 0.00005 0.00000 -0.00016 -0.00016 2.06693 R12 2.06099 -0.00003 0.00000 -0.00018 -0.00018 2.06080 R13 2.06708 0.00005 0.00000 -0.00004 -0.00004 2.06704 R14 2.06100 -0.00003 0.00000 -0.00035 -0.00035 2.06065 R15 2.06796 -0.00006 0.00000 -0.00004 -0.00004 2.06792 A1 2.11801 -0.00004 0.00000 -0.00042 -0.00042 2.11760 A2 2.11898 0.00001 0.00000 -0.00039 -0.00039 2.11859 A3 2.04619 0.00003 0.00000 0.00081 0.00081 2.04700 A4 2.11188 0.00027 0.00000 0.00090 0.00073 2.11261 A5 2.13016 -0.00047 0.00000 -0.00353 -0.00369 2.12647 A6 2.04115 0.00020 0.00000 0.00263 0.00246 2.04360 A7 2.11194 0.00027 0.00000 0.00072 0.00054 2.11248 A8 2.04108 0.00020 0.00000 0.00311 0.00294 2.04401 A9 2.13017 -0.00048 0.00000 -0.00382 -0.00400 2.12617 A10 2.11896 0.00002 0.00000 0.00043 0.00043 2.11939 A11 2.11796 -0.00004 0.00000 -0.00013 -0.00013 2.11784 A12 2.04626 0.00002 0.00000 -0.00030 -0.00030 2.04596 A13 1.93316 -0.00022 0.00000 0.00182 0.00182 1.93497 A14 1.94637 0.00024 0.00000 0.00005 0.00005 1.94642 A15 1.93844 0.00004 0.00000 -0.00097 -0.00097 1.93747 A16 1.86512 0.00001 0.00000 0.00084 0.00084 1.86596 A17 1.89387 0.00003 0.00000 -0.00081 -0.00081 1.89307 A18 1.88425 -0.00010 0.00000 -0.00096 -0.00096 1.88329 A19 1.94634 0.00024 0.00000 -0.00030 -0.00031 1.94603 A20 1.93845 0.00004 0.00000 -0.00114 -0.00114 1.93731 A21 1.93316 -0.00022 0.00000 0.00188 0.00188 1.93504 A22 1.88422 -0.00010 0.00000 -0.00074 -0.00074 1.88348 A23 1.86517 0.00001 0.00000 0.00057 0.00057 1.86574 A24 1.89387 0.00003 0.00000 -0.00026 -0.00025 1.89361 D1 3.12974 0.00017 0.00000 0.01208 0.01204 -3.14141 D2 -0.01180 -0.00003 0.00000 -0.02302 -0.02298 -0.03478 D3 -0.00998 -0.00019 0.00000 0.00808 0.00804 -0.00194 D4 3.13167 -0.00040 0.00000 -0.02702 -0.02698 3.10469 D5 -1.04720 0.00067 0.00000 0.00000 -0.00000 -1.04720 D6 2.09419 0.00086 0.00000 0.03421 0.03426 2.12846 D7 2.09434 0.00086 0.00000 0.03337 0.03341 2.12776 D8 -1.04745 0.00106 0.00000 0.06758 0.06768 -0.97977 D9 2.15039 0.00006 0.00000 0.03777 0.03775 2.18814 D10 -2.05796 0.00008 0.00000 0.04006 0.04004 -2.01792 D11 0.04458 0.00014 0.00000 0.03822 0.03819 0.08277 D12 -0.99115 -0.00014 0.00000 0.00403 0.00405 -0.98710 D13 1.08368 -0.00012 0.00000 0.00632 0.00634 1.09002 D14 -3.09696 -0.00006 0.00000 0.00447 0.00449 -3.09247 D15 -0.01014 -0.00019 0.00000 0.00819 0.00815 -0.00199 D16 3.12958 0.00017 0.00000 0.01215 0.01211 -3.14150 D17 3.13166 -0.00040 0.00000 -0.02779 -0.02775 3.10392 D18 -0.01180 -0.00003 0.00000 -0.02383 -0.02379 -0.03559 D19 1.08474 -0.00012 0.00000 0.00945 0.00947 1.09420 D20 -3.09595 -0.00006 0.00000 0.00751 0.00753 -3.08842 D21 -0.99013 -0.00014 0.00000 0.00769 0.00771 -0.98242 D22 -2.05706 0.00008 0.00000 0.04404 0.04402 -2.01304 D23 0.04544 0.00014 0.00000 0.04211 0.04209 0.08753 D24 2.15126 0.00006 0.00000 0.04229 0.04226 2.19352 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.121492 0.001800 NO RMS Displacement 0.034712 0.001200 NO Predicted change in Energy=-9.123511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334729 -0.640318 2.243483 2 6 0 -0.254814 -0.036562 1.745543 3 6 0 1.013296 0.036022 2.525220 4 6 0 1.056417 0.640563 3.713141 5 1 0 0.175440 1.097712 4.146509 6 1 0 1.976424 0.696360 4.284646 7 1 0 -2.259697 -0.695977 1.680174 8 1 0 -1.323355 -1.096577 3.225632 9 6 0 -0.244828 0.561439 0.359740 10 1 0 0.056750 1.612941 0.391121 11 1 0 0.464478 0.046388 -0.294431 12 1 0 -1.231601 0.498716 -0.100260 13 6 0 2.245738 -0.561937 1.891344 14 1 0 2.511730 -0.044011 0.965348 15 1 0 3.100209 -0.502604 2.566204 16 1 0 2.080329 -1.612154 1.632174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333672 0.000000 3 C 2.459681 1.490391 0.000000 4 C 3.085146 2.459526 1.333599 0.000000 5 H 2.987117 2.690044 2.111344 1.083012 0.000000 6 H 4.113002 3.458705 2.111692 1.084502 1.850328 7 H 1.084427 2.111554 3.458672 4.112895 3.902566 8 H 1.083014 2.110942 2.689479 2.986408 2.812349 9 C 2.486079 1.509356 2.558953 3.597888 3.847575 10 H 3.231815 2.156941 2.820644 3.602870 3.792425 11 H 3.185861 2.164661 2.872584 4.094395 4.572830 12 H 2.607904 2.155835 3.485225 4.449402 4.513714 13 C 3.598595 2.559304 1.509392 2.485847 3.482290 14 H 4.096883 2.874460 2.164465 3.183857 4.108719 15 H 4.448796 3.485234 2.155691 2.607562 3.689533 16 H 3.602886 2.819262 2.156983 3.233196 4.158590 6 7 8 9 10 6 H 0.000000 7 H 5.163972 0.000000 8 H 3.901881 1.850853 0.000000 9 C 4.511879 2.717414 3.482180 0.000000 10 H 4.436756 3.515493 4.156998 1.094345 0.000000 11 H 4.865839 3.445475 4.110178 1.093770 1.757929 12 H 5.436717 2.377860 3.689843 1.090529 1.772795 13 C 2.717303 4.512372 3.847673 3.132204 3.431098 14 H 3.442738 4.868526 4.574347 2.886510 3.016977 15 H 2.377698 5.436086 4.511714 4.146076 4.297576 16 H 3.517903 4.435935 3.793415 3.427821 4.004538 11 12 13 14 15 11 H 0.000000 12 H 1.766065 0.000000 13 C 2.884538 4.145281 0.000000 14 H 2.405505 3.929707 1.093832 0.000000 15 H 3.928321 5.184327 1.090448 1.766170 0.000000 16 H 3.012232 4.292549 1.094297 1.757793 1.773039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7465917 2.9508703 2.2504539 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7213772999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.58D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.003940 0.000367 0.006111 Rot= 1.000000 -0.000042 -0.000016 0.000141 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696739596 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377686 0.001377081 0.000581541 2 6 0.000553508 -0.002573188 -0.000661819 3 6 0.000329909 0.002594706 -0.000774675 4 6 -0.000277777 -0.001319956 0.000805150 5 1 -0.000025140 -0.000004303 -0.000028302 6 1 -0.000002020 -0.000017383 -0.000029460 7 1 -0.000027837 -0.000009856 0.000022910 8 1 -0.000049876 -0.000023055 -0.000009786 9 6 -0.000101439 -0.000001123 0.000036070 10 1 0.000013000 -0.000011726 -0.000016887 11 1 0.000042216 -0.000018646 0.000017711 12 1 -0.000018496 0.000001989 0.000014367 13 6 -0.000119296 0.000034515 0.000001452 14 1 -0.000014677 0.000005605 -0.000002331 15 1 0.000037894 -0.000016373 0.000030527 16 1 0.000037715 -0.000018286 0.000013533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594706 RMS 0.000640550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298448 RMS 0.000264260 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.92D-05 DEPred=-9.12D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 9.6547D-01 4.2658D-01 Trust test= 9.78D-01 RLast= 1.42D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00226 0.01409 0.01784 0.02989 Eigenvalues --- 0.03300 0.03608 0.03841 0.05852 0.06252 Eigenvalues --- 0.06481 0.06825 0.11054 0.12687 0.13165 Eigenvalues --- 0.13570 0.14324 0.14589 0.14893 0.15511 Eigenvalues --- 0.15977 0.16240 0.17551 0.18293 0.20403 Eigenvalues --- 0.23217 0.29800 0.31396 0.32425 0.33539 Eigenvalues --- 0.34069 0.34136 0.34353 0.34717 0.34806 Eigenvalues --- 0.35521 0.35584 0.35905 0.36035 0.58362 Eigenvalues --- 0.593971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23374732D-07 EMin= 2.12216640D-03 Quartic linear search produced a step of -0.00361. Iteration 1 RMS(Cart)= 0.00125184 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52027 -0.00002 -0.00000 -0.00003 -0.00003 2.52024 R2 2.04927 0.00001 0.00000 0.00004 0.00004 2.04931 R3 2.04660 -0.00000 0.00000 0.00001 0.00001 2.04661 R4 2.81643 0.00004 0.00001 0.00009 0.00010 2.81653 R5 2.85227 -0.00006 -0.00000 -0.00014 -0.00014 2.85213 R6 2.52014 0.00005 -0.00000 0.00008 0.00008 2.52021 R7 2.85234 -0.00007 -0.00000 -0.00025 -0.00025 2.85208 R8 2.04660 0.00001 0.00000 0.00002 0.00002 2.04662 R9 2.04941 -0.00002 0.00000 -0.00006 -0.00006 2.04935 R10 2.06801 -0.00001 -0.00000 -0.00004 -0.00004 2.06797 R11 2.06693 0.00003 0.00000 0.00010 0.00010 2.06703 R12 2.06080 0.00001 0.00000 0.00001 0.00001 2.06081 R13 2.06704 0.00000 0.00000 -0.00002 -0.00002 2.06702 R14 2.06065 0.00005 0.00000 0.00014 0.00014 2.06079 R15 2.06792 0.00001 0.00000 0.00008 0.00008 2.06800 A1 2.11760 0.00001 0.00000 0.00004 0.00004 2.11763 A2 2.11859 0.00005 0.00000 0.00041 0.00041 2.11899 A3 2.04700 -0.00006 -0.00000 -0.00044 -0.00044 2.04656 A4 2.11261 0.00001 -0.00000 0.00001 0.00001 2.11262 A5 2.12647 -0.00006 0.00001 -0.00045 -0.00043 2.12603 A6 2.04360 0.00006 -0.00001 0.00042 0.00042 2.04402 A7 2.11248 0.00005 -0.00000 0.00023 0.00023 2.11271 A8 2.04401 -0.00002 -0.00001 -0.00002 -0.00003 2.04398 A9 2.12617 -0.00002 0.00001 -0.00019 -0.00018 2.12599 A10 2.11939 -0.00003 -0.00000 -0.00017 -0.00017 2.11922 A11 2.11784 -0.00001 0.00000 -0.00014 -0.00014 2.11770 A12 2.04596 0.00005 0.00000 0.00031 0.00031 2.04627 A13 1.93497 0.00003 -0.00001 0.00030 0.00030 1.93527 A14 1.94642 -0.00005 -0.00000 -0.00041 -0.00041 1.94601 A15 1.93747 -0.00001 0.00000 -0.00010 -0.00010 1.93737 A16 1.86596 -0.00000 -0.00000 -0.00015 -0.00016 1.86581 A17 1.89307 0.00000 0.00000 0.00015 0.00015 1.89322 A18 1.88329 0.00004 0.00000 0.00023 0.00023 1.88352 A19 1.94603 -0.00002 0.00000 0.00004 0.00004 1.94607 A20 1.93731 0.00000 0.00000 0.00004 0.00005 1.93736 A21 1.93504 0.00004 -0.00001 0.00022 0.00021 1.93525 A22 1.88348 0.00001 0.00000 0.00012 0.00012 1.88360 A23 1.86574 -0.00000 -0.00000 -0.00002 -0.00002 1.86572 A24 1.89361 -0.00004 0.00000 -0.00043 -0.00043 1.89319 D1 -3.14141 -0.00025 -0.00004 -0.00006 -0.00010 -3.14151 D2 -0.03478 0.00023 0.00008 -0.00047 -0.00039 -0.03517 D3 -0.00194 -0.00025 -0.00003 -0.00018 -0.00021 -0.00215 D4 3.10469 0.00023 0.00010 -0.00060 -0.00050 3.10419 D5 -1.04720 0.00130 0.00000 0.00000 0.00000 -1.04720 D6 2.12846 0.00083 -0.00012 -0.00044 -0.00057 2.12789 D7 2.12776 0.00084 -0.00012 0.00041 0.00029 2.12805 D8 -0.97977 0.00037 -0.00024 -0.00003 -0.00027 -0.98005 D9 2.18814 -0.00022 -0.00014 0.00155 0.00141 2.18956 D10 -2.01792 -0.00024 -0.00014 0.00129 0.00114 -2.01678 D11 0.08277 -0.00023 -0.00014 0.00123 0.00109 0.08386 D12 -0.98710 0.00025 -0.00001 0.00114 0.00113 -0.98597 D13 1.09002 0.00022 -0.00002 0.00088 0.00086 1.09088 D14 -3.09247 0.00023 -0.00002 0.00082 0.00080 -3.09166 D15 -0.00199 -0.00025 -0.00003 -0.00028 -0.00031 -0.00230 D16 -3.14150 -0.00025 -0.00004 -0.00009 -0.00013 3.14156 D17 3.10392 0.00024 0.00010 0.00019 0.00029 3.10421 D18 -0.03559 0.00024 0.00009 0.00038 0.00047 -0.03512 D19 1.09420 0.00024 -0.00003 -0.00260 -0.00263 1.09157 D20 -3.08842 0.00024 -0.00003 -0.00239 -0.00241 -3.09083 D21 -0.98242 0.00022 -0.00003 -0.00275 -0.00278 -0.98520 D22 -2.01304 -0.00024 -0.00016 -0.00306 -0.00322 -2.01625 D23 0.08753 -0.00024 -0.00015 -0.00284 -0.00300 0.08453 D24 2.19352 -0.00025 -0.00015 -0.00321 -0.00336 2.19016 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005257 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-2.124021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334526 -0.640310 2.242953 2 6 0 -0.254666 -0.036181 1.745393 3 6 0 1.013394 0.036293 2.525258 4 6 0 1.056586 0.640303 3.713492 5 1 0 0.175575 1.097396 4.146881 6 1 0 1.976661 0.695713 4.284868 7 1 0 -2.259486 -0.695824 1.679573 8 1 0 -1.323553 -1.097266 3.224788 9 6 0 -0.245124 0.561856 0.359684 10 1 0 0.057348 1.613090 0.390586 11 1 0 0.463625 0.046099 -0.294625 12 1 0 -1.232234 0.499669 -0.099673 13 6 0 2.245706 -0.561830 1.891607 14 1 0 2.510365 -0.045735 0.964222 15 1 0 3.100787 -0.500400 2.565626 16 1 0 2.081328 -1.612871 1.634955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333655 0.000000 3 C 2.459719 1.490442 0.000000 4 C 3.085429 2.459762 1.333639 0.000000 5 H 2.987468 2.690213 2.111289 1.083024 0.000000 6 H 4.113190 3.458818 2.111622 1.084471 1.850487 7 H 1.084450 2.111579 3.458746 4.113198 3.902918 8 H 1.083018 2.111168 2.689911 2.987146 2.813215 9 C 2.485700 1.509281 2.559257 3.598422 3.847941 10 H 3.232088 2.157070 2.820840 3.603678 3.793371 11 H 3.184934 2.164344 2.872992 4.095081 4.573311 12 H 2.607281 2.155700 3.485373 4.449574 4.513582 13 C 3.598286 2.559208 1.509257 2.485638 3.482059 14 H 4.095345 2.873275 2.164366 3.184746 4.109417 15 H 4.449235 3.485304 2.155662 2.607212 3.689199 16 H 3.603275 2.820463 2.157049 3.232213 4.157789 6 7 8 9 10 6 H 0.000000 7 H 5.164192 0.000000 8 H 3.902558 1.850626 0.000000 9 C 4.512352 2.716895 3.482027 0.000000 10 H 4.437429 3.515721 4.157598 1.094321 0.000000 11 H 4.866522 3.444306 4.109447 1.093824 1.757850 12 H 5.436878 2.377008 3.689252 1.090533 1.772875 13 C 2.716891 4.512169 3.847554 3.132682 3.431072 14 H 3.444020 4.866808 4.573270 2.885715 3.016297 15 H 2.377002 5.436525 4.512818 4.146046 4.296529 16 H 3.516042 4.436849 3.792971 3.430471 4.006466 11 12 13 14 15 11 H 0.000000 12 H 1.766259 0.000000 13 C 2.885308 4.145847 0.000000 14 H 2.404635 3.928916 1.093820 0.000000 15 H 3.928654 5.184499 1.090522 1.766300 0.000000 16 H 3.015364 4.295515 1.094338 1.757802 1.772861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7475963 2.9501899 2.2503173 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7196112323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.58D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000192 0.000555 -0.000046 Rot= 1.000000 -0.000048 0.000017 -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) = -234.696739820 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442120 0.001341428 0.000619361 2 6 0.000519385 -0.002572945 -0.000593832 3 6 0.000297474 0.002575580 -0.000737669 4 6 -0.000341189 -0.001319184 0.000718081 5 1 -0.000006161 -0.000004848 -0.000010616 6 1 -0.000000697 -0.000007098 -0.000008601 7 1 -0.000008556 -0.000003506 0.000008950 8 1 -0.000013259 -0.000003164 0.000000483 9 6 -0.000009608 -0.000014754 0.000002765 10 1 0.000001500 0.000004427 -0.000003768 11 1 0.000003738 0.000000526 0.000001720 12 1 0.000001126 0.000003014 0.000003450 13 6 -0.000010329 -0.000013224 -0.000000639 14 1 -0.000000483 0.000005779 -0.000000872 15 1 0.000006786 0.000002203 0.000000189 16 1 0.000002393 0.000005767 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575580 RMS 0.000633459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299249 RMS 0.000262765 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 51 out of 61 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= -2.24D-07 DEPred=-2.12D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.83D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00215 0.00228 0.01406 0.01788 0.02990 Eigenvalues --- 0.03297 0.03605 0.03852 0.05855 0.06242 Eigenvalues --- 0.06467 0.06866 0.11048 0.12665 0.12931 Eigenvalues --- 0.13172 0.14337 0.14459 0.14634 0.15226 Eigenvalues --- 0.15980 0.16171 0.17663 0.18343 0.20450 Eigenvalues --- 0.23194 0.29713 0.31279 0.32702 0.33534 Eigenvalues --- 0.34068 0.34180 0.34431 0.34682 0.34835 Eigenvalues --- 0.35513 0.35560 0.35928 0.36076 0.58317 Eigenvalues --- 0.593651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17816845D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96968 0.03032 Iteration 1 RMS(Cart)= 0.00018247 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52024 0.00000 0.00000 0.00001 0.00001 2.52025 R2 2.04931 0.00000 -0.00000 0.00001 0.00001 2.04932 R3 2.04661 0.00000 -0.00000 0.00000 0.00000 2.04661 R4 2.81653 -0.00000 -0.00000 -0.00001 -0.00002 2.81651 R5 2.85213 -0.00001 0.00000 -0.00002 -0.00002 2.85211 R6 2.52021 0.00001 -0.00000 0.00002 0.00002 2.52023 R7 2.85208 -0.00000 0.00001 -0.00002 -0.00002 2.85207 R8 2.04662 -0.00000 -0.00000 -0.00000 -0.00000 2.04661 R9 2.04935 -0.00001 0.00000 -0.00002 -0.00002 2.04934 R10 2.06797 0.00001 0.00000 0.00001 0.00001 2.06798 R11 2.06703 0.00000 -0.00000 0.00001 0.00001 2.06704 R12 2.06081 -0.00000 -0.00000 -0.00001 -0.00001 2.06080 R13 2.06702 0.00000 0.00000 0.00001 0.00001 2.06703 R14 2.06079 0.00001 -0.00000 0.00002 0.00002 2.06081 R15 2.06800 -0.00001 -0.00000 -0.00002 -0.00002 2.06798 A1 2.11763 0.00001 -0.00000 0.00003 0.00003 2.11767 A2 2.11899 0.00001 -0.00001 0.00010 0.00009 2.11908 A3 2.04656 -0.00002 0.00001 -0.00014 -0.00012 2.04643 A4 2.11262 -0.00000 -0.00000 0.00003 0.00003 2.11265 A5 2.12603 0.00003 0.00001 -0.00004 -0.00003 2.12601 A6 2.04402 -0.00001 -0.00001 0.00001 -0.00000 2.04402 A7 2.11271 -0.00001 -0.00001 -0.00000 -0.00001 2.11270 A8 2.04398 -0.00001 0.00000 -0.00001 -0.00001 2.04398 A9 2.12599 0.00003 0.00001 0.00001 0.00001 2.12601 A10 2.11922 -0.00001 0.00001 -0.00009 -0.00008 2.11914 A11 2.11770 -0.00000 0.00000 -0.00003 -0.00003 2.11767 A12 2.04627 0.00002 -0.00001 0.00012 0.00011 2.04638 A13 1.93527 0.00000 -0.00001 0.00005 0.00004 1.93531 A14 1.94601 -0.00000 0.00001 -0.00005 -0.00004 1.94597 A15 1.93737 0.00000 0.00000 0.00001 0.00001 1.93738 A16 1.86581 -0.00000 0.00000 -0.00004 -0.00004 1.86577 A17 1.89322 -0.00000 -0.00000 -0.00001 -0.00002 1.89320 A18 1.88352 0.00000 -0.00001 0.00005 0.00004 1.88356 A19 1.94607 -0.00001 -0.00000 -0.00006 -0.00006 1.94602 A20 1.93736 0.00000 -0.00000 0.00003 0.00003 1.93738 A21 1.93525 0.00000 -0.00001 0.00006 0.00005 1.93530 A22 1.88360 -0.00000 -0.00000 -0.00003 -0.00004 1.88356 A23 1.86572 0.00000 0.00000 0.00001 0.00001 1.86573 A24 1.89319 -0.00000 0.00001 -0.00001 0.00000 1.89319 D1 -3.14151 -0.00024 0.00000 -0.00005 -0.00005 -3.14156 D2 -0.03517 0.00024 0.00001 -0.00017 -0.00016 -0.03532 D3 -0.00215 -0.00024 0.00001 0.00004 0.00005 -0.00210 D4 3.10419 0.00024 0.00002 -0.00007 -0.00006 3.10413 D5 -1.04720 0.00130 -0.00000 0.00000 0.00000 -1.04720 D6 2.12789 0.00084 0.00002 0.00007 0.00008 2.12797 D7 2.12805 0.00084 -0.00001 0.00011 0.00010 2.12815 D8 -0.98005 0.00038 0.00001 0.00017 0.00018 -0.97986 D9 2.18956 -0.00023 -0.00004 0.00035 0.00031 2.18987 D10 -2.01678 -0.00023 -0.00003 0.00030 0.00026 -2.01652 D11 0.08386 -0.00023 -0.00003 0.00033 0.00030 0.08416 D12 -0.98597 0.00023 -0.00003 0.00024 0.00021 -0.98576 D13 1.09088 0.00023 -0.00003 0.00019 0.00016 1.09104 D14 -3.09166 0.00023 -0.00002 0.00022 0.00020 -3.09146 D15 -0.00230 -0.00024 0.00001 0.00005 0.00006 -0.00224 D16 3.14156 -0.00025 0.00000 -0.00008 -0.00008 3.14148 D17 3.10421 0.00024 -0.00001 -0.00002 -0.00003 3.10418 D18 -0.03512 0.00024 -0.00001 -0.00015 -0.00016 -0.03528 D19 1.09157 0.00023 0.00008 0.00010 0.00018 1.09175 D20 -3.09083 0.00023 0.00007 0.00005 0.00012 -3.09072 D21 -0.98520 0.00023 0.00008 0.00009 0.00017 -0.98503 D22 -2.01625 -0.00023 0.00010 0.00017 0.00027 -2.01599 D23 0.08453 -0.00023 0.00009 0.00011 0.00020 0.08473 D24 2.19016 -0.00023 0.00010 0.00016 0.00026 2.19042 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-9.452390D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4904 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5093 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3336 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.083 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0905 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3315 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4093 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.259 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0444 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8127 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1137 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0491 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.1116 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.8104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4221 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3352 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2426 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8829 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4981 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.003 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9028 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4733 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9176 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5019 -DE/DX = 0.0 ! ! A20 A(3,13,15) 111.0023 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.8819 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9223 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8976 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.4716 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9951 -DE/DX = -0.0002 ! ! D2 D(7,1,2,9) -2.015 -DE/DX = 0.0002 ! ! D3 D(8,1,2,3) -0.1232 -DE/DX = -0.0002 ! ! D4 D(8,1,2,9) 177.8569 -DE/DX = 0.0002 ! ! D5 D(1,2,3,4) -60.0001 -DE/DX = 0.0013 ! ! D6 D(1,2,3,13) 121.9192 -DE/DX = 0.0008 ! ! D7 D(9,2,3,4) 121.9283 -DE/DX = 0.0008 ! ! D8 D(9,2,3,13) -56.1525 -DE/DX = 0.0004 ! ! D9 D(1,2,9,10) 125.4523 -DE/DX = -0.0002 ! ! D10 D(1,2,9,11) -115.5529 -DE/DX = -0.0002 ! ! D11 D(1,2,9,12) 4.8051 -DE/DX = -0.0002 ! ! D12 D(3,2,9,10) -56.4919 -DE/DX = 0.0002 ! ! D13 D(3,2,9,11) 62.5028 -DE/DX = 0.0002 ! ! D14 D(3,2,9,12) -177.1392 -DE/DX = 0.0002 ! ! D15 D(2,3,4,5) -0.1317 -DE/DX = -0.0002 ! ! D16 D(2,3,4,6) 179.9981 -DE/DX = -0.0002 ! ! D17 D(13,3,4,5) 177.8579 -DE/DX = 0.0002 ! ! D18 D(13,3,4,6) -2.0122 -DE/DX = 0.0002 ! ! D19 D(2,3,13,14) 62.5422 -DE/DX = 0.0002 ! ! D20 D(2,3,13,15) -177.0917 -DE/DX = 0.0002 ! ! D21 D(2,3,13,16) -56.4478 -DE/DX = 0.0002 ! ! D22 D(4,3,13,14) -115.5229 -DE/DX = -0.0002 ! ! D23 D(4,3,13,15) 4.8432 -DE/DX = -0.0002 ! ! D24 D(4,3,13,16) 125.4871 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01855751 RMS(Int)= 0.01032129 Iteration 2 RMS(Cart)= 0.00034034 RMS(Int)= 0.01032061 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.01032061 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01032061 Iteration 1 RMS(Cart)= 0.01134609 RMS(Int)= 0.00631625 Iteration 2 RMS(Cart)= 0.00694167 RMS(Int)= 0.00702611 Iteration 3 RMS(Cart)= 0.00424791 RMS(Int)= 0.00803179 Iteration 4 RMS(Cart)= 0.00259977 RMS(Int)= 0.00879095 Iteration 5 RMS(Cart)= 0.00159119 RMS(Int)= 0.00929571 Iteration 6 RMS(Cart)= 0.00097393 RMS(Int)= 0.00961717 Iteration 7 RMS(Cart)= 0.00059613 RMS(Int)= 0.00981813 Iteration 8 RMS(Cart)= 0.00036489 RMS(Int)= 0.00994261 Iteration 9 RMS(Cart)= 0.00022335 RMS(Int)= 0.01001933 Iteration 10 RMS(Cart)= 0.00013671 RMS(Int)= 0.01006648 Iteration 11 RMS(Cart)= 0.00008368 RMS(Int)= 0.01009542 Iteration 12 RMS(Cart)= 0.00005122 RMS(Int)= 0.01011316 Iteration 13 RMS(Cart)= 0.00003135 RMS(Int)= 0.01012402 Iteration 14 RMS(Cart)= 0.00001919 RMS(Int)= 0.01013068 Iteration 15 RMS(Cart)= 0.00001175 RMS(Int)= 0.01013475 Iteration 16 RMS(Cart)= 0.00000719 RMS(Int)= 0.01013725 Iteration 17 RMS(Cart)= 0.00000440 RMS(Int)= 0.01013878 Iteration 18 RMS(Cart)= 0.00000269 RMS(Int)= 0.01013971 Iteration 19 RMS(Cart)= 0.00000165 RMS(Int)= 0.01014028 Iteration 20 RMS(Cart)= 0.00000101 RMS(Int)= 0.01014063 Iteration 21 RMS(Cart)= 0.00000062 RMS(Int)= 0.01014085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342518 -0.600950 2.262372 2 6 0 -0.250076 -0.043079 1.738669 3 6 0 1.017360 0.043202 2.518137 4 6 0 1.042878 0.600964 3.729391 5 1 0 0.151248 1.024971 4.174669 6 1 0 1.958530 0.650249 4.308374 7 1 0 -2.272304 -0.650375 1.706396 8 1 0 -1.337553 -1.024889 3.259018 9 6 0 -0.239199 0.530251 0.342552 10 1 0 0.081873 1.576402 0.352901 11 1 0 0.456112 -0.009369 -0.306972 12 1 0 -1.230266 0.477425 -0.109398 13 6 0 2.258342 -0.530240 1.878586 14 1 0 2.524774 0.009728 0.965365 15 1 0 3.108657 -0.478109 2.559411 16 1 0 2.103929 -1.576181 1.596117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333759 0.000000 3 C 2.459547 1.490439 0.000000 4 C 3.047434 2.459572 1.333749 0.000000 5 H 2.920930 2.689960 2.111426 1.083078 0.000000 6 H 4.080262 3.458617 2.111695 1.084467 1.850557 7 H 1.084461 2.111695 3.458592 4.080293 3.843535 8 H 1.083075 2.111402 2.689858 2.920805 2.693858 9 C 2.486492 1.509294 2.559165 3.622071 3.883595 10 H 3.227357 2.157142 2.813198 3.643582 3.861968 11 H 3.191640 2.164367 2.880799 4.124200 4.609545 12 H 2.607832 2.155701 3.484868 4.463042 4.534491 13 C 3.621945 2.559115 1.509271 2.486454 3.482890 14 H 4.124452 2.881073 2.164375 3.191460 4.118734 15 H 4.462766 3.484818 2.155688 2.607814 3.689793 16 H 3.643209 2.812839 2.157117 3.227483 4.150649 6 7 8 9 10 6 H 0.000000 7 H 5.134381 0.000000 8 H 3.843357 1.850582 0.000000 9 C 4.535654 2.717990 3.482904 0.000000 10 H 4.474971 3.511785 4.150542 1.094360 0.000000 11 H 4.898344 3.450912 4.118835 1.093860 1.757884 12 H 5.451146 2.378000 3.689808 1.090533 1.772901 13 C 2.717960 4.535509 3.883392 3.117973 3.391559 14 H 3.450595 4.898655 4.609647 2.880692 2.966032 15 H 2.377993 5.450876 4.534005 4.139975 4.272133 16 H 3.512046 4.474449 3.861730 3.390978 3.946274 11 12 13 14 15 11 H 0.000000 12 H 1.766316 0.000000 13 C 2.880279 4.139789 0.000000 14 H 2.428697 3.933723 1.093858 0.000000 15 H 3.933429 5.182840 1.090539 1.766321 0.000000 16 H 2.965122 4.271174 1.094361 1.757858 1.772901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7467343 2.9961371 2.2227039 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7854779986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.44D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001107 -0.000126 -0.001782 Rot= 1.000000 0.000013 -0.000001 -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) = -234.696951093 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498036 0.000510479 0.000093954 2 6 0.000239986 0.001348105 0.000579498 3 6 -0.000621205 -0.001351519 0.000039338 4 6 0.000141610 -0.000501472 0.000501524 5 1 0.000192893 0.000279630 -0.000172433 6 1 -0.000010558 0.000051977 -0.000061910 7 1 0.000056524 -0.000053146 -0.000013423 8 1 0.000061863 -0.000281398 -0.000250994 9 6 0.000107747 -0.001087301 -0.000348210 10 1 -0.000041656 -0.000054636 0.000104452 11 1 0.000018960 0.000049642 -0.000138491 12 1 0.000041894 -0.000000421 -0.000028060 13 6 0.000264881 0.001077970 -0.000256654 14 1 0.000114409 -0.000047979 -0.000080255 15 1 0.000005718 0.000002999 -0.000051943 16 1 -0.000075032 0.000057070 0.000083606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351519 RMS 0.000419898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889774 RMS 0.000247541 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00215 0.00228 0.01408 0.01786 0.02990 Eigenvalues --- 0.03297 0.03604 0.03852 0.05855 0.06241 Eigenvalues --- 0.06467 0.06866 0.11048 0.12665 0.12931 Eigenvalues --- 0.13174 0.14335 0.14461 0.14635 0.15226 Eigenvalues --- 0.15980 0.16171 0.17661 0.18352 0.20460 Eigenvalues --- 0.23198 0.29714 0.31277 0.32703 0.33533 Eigenvalues --- 0.34068 0.34180 0.34431 0.34682 0.34835 Eigenvalues --- 0.35513 0.35560 0.35928 0.36076 0.58316 Eigenvalues --- 0.593631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52418838D-04 EMin= 2.15139653D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02915152 RMS(Int)= 0.00032258 Iteration 2 RMS(Cart)= 0.00043407 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004529 Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000994 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00001087 Iteration 5 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001150 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001189 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52044 0.00017 0.00000 0.00088 0.00088 2.52132 R2 2.04933 -0.00004 0.00000 -0.00022 -0.00022 2.04911 R3 2.04672 -0.00012 0.00000 -0.00032 -0.00032 2.04640 R4 2.81652 -0.00001 0.00000 -0.00204 -0.00204 2.81448 R5 2.85215 -0.00003 0.00000 0.00035 0.00035 2.85250 R6 2.52042 0.00018 0.00000 0.00089 0.00089 2.52131 R7 2.85211 -0.00003 0.00000 0.00037 0.00037 2.85248 R8 2.04672 -0.00012 0.00000 -0.00030 -0.00030 2.04642 R9 2.04935 -0.00004 0.00000 -0.00026 -0.00026 2.04909 R10 2.06804 -0.00006 0.00000 0.00004 0.00004 2.06808 R11 2.06709 0.00007 0.00000 -0.00007 -0.00007 2.06703 R12 2.06081 -0.00003 0.00000 -0.00018 -0.00018 2.06063 R13 2.06709 0.00007 0.00000 -0.00009 -0.00009 2.06700 R14 2.06082 -0.00003 0.00000 -0.00016 -0.00016 2.06066 R15 2.06804 -0.00007 0.00000 0.00003 0.00003 2.06807 A1 2.11766 -0.00004 0.00000 -0.00043 -0.00044 2.11722 A2 2.11915 0.00006 0.00000 0.00060 0.00060 2.11975 A3 2.04638 -0.00002 0.00000 -0.00018 -0.00018 2.04620 A4 2.11225 0.00052 0.00000 0.00210 0.00196 2.11421 A5 2.12704 -0.00052 0.00000 -0.00400 -0.00414 2.12290 A6 2.04389 -0.00000 0.00000 0.00200 0.00186 2.04575 A7 2.11230 0.00051 0.00000 0.00197 0.00183 2.11413 A8 2.04385 0.00000 0.00000 0.00198 0.00184 2.04569 A9 2.12703 -0.00051 0.00000 -0.00384 -0.00398 2.12305 A10 2.11920 0.00005 0.00000 0.00040 0.00040 2.11960 A11 2.11766 -0.00004 0.00000 -0.00039 -0.00039 2.11727 A12 2.04632 -0.00001 0.00000 -0.00003 -0.00003 2.04629 A13 1.93531 -0.00020 0.00000 0.00183 0.00183 1.93715 A14 1.94599 0.00022 0.00000 -0.00021 -0.00021 1.94578 A15 1.93735 0.00005 0.00000 -0.00080 -0.00080 1.93655 A16 1.86577 -0.00001 0.00000 0.00033 0.00033 1.86609 A17 1.89321 0.00003 0.00000 -0.00075 -0.00075 1.89246 A18 1.88356 -0.00009 0.00000 -0.00043 -0.00043 1.88313 A19 1.94603 0.00022 0.00000 -0.00018 -0.00018 1.94585 A20 1.93736 0.00004 0.00000 -0.00076 -0.00076 1.93660 A21 1.93531 -0.00020 0.00000 0.00174 0.00174 1.93705 A22 1.88356 -0.00009 0.00000 -0.00047 -0.00047 1.88309 A23 1.86573 -0.00000 0.00000 0.00035 0.00035 1.86607 A24 1.89320 0.00003 0.00000 -0.00071 -0.00070 1.89249 D1 3.12212 0.00023 0.00000 0.01086 0.01084 3.13296 D2 -0.01581 -0.00011 0.00000 -0.02081 -0.02078 -0.03660 D3 -0.02161 -0.00015 0.00000 0.00597 0.00594 -0.01566 D4 3.12364 -0.00048 0.00000 -0.02571 -0.02568 3.09796 D5 -0.94248 0.00025 0.00000 0.00000 -0.00000 -0.94248 D6 2.19545 0.00057 0.00000 0.03021 0.03026 2.22571 D7 2.19562 0.00057 0.00000 0.03021 0.03026 2.22588 D8 -0.94963 0.00089 0.00000 0.06042 0.06052 -0.88911 D9 2.17109 0.00012 0.00000 0.02926 0.02923 2.20032 D10 -2.03528 0.00012 0.00000 0.03075 0.03072 -2.00457 D11 0.06539 0.00019 0.00000 0.02951 0.02948 0.09487 D12 -0.96699 -0.00021 0.00000 -0.00124 -0.00120 -0.96819 D13 1.10983 -0.00020 0.00000 0.00025 0.00028 1.11011 D14 -3.07268 -0.00013 0.00000 -0.00098 -0.00095 -3.07364 D15 -0.02175 -0.00015 0.00000 0.00612 0.00609 -0.01565 D16 3.12198 0.00023 0.00000 0.01097 0.01094 3.13292 D17 3.12369 -0.00048 0.00000 -0.02556 -0.02553 3.09816 D18 -0.01577 -0.00011 0.00000 -0.02071 -0.02068 -0.03646 D19 1.11054 -0.00020 0.00000 -0.00049 -0.00046 1.11008 D20 -3.07194 -0.00014 0.00000 -0.00173 -0.00170 -3.07364 D21 -0.96625 -0.00021 0.00000 -0.00196 -0.00193 -0.96818 D22 -2.03475 0.00012 0.00000 0.03001 0.02998 -2.00477 D23 0.06596 0.00019 0.00000 0.02877 0.02874 0.09469 D24 2.17164 0.00012 0.00000 0.02854 0.02851 2.20015 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.096679 0.001800 NO RMS Displacement 0.029200 0.001200 NO Predicted change in Energy=-7.740133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354994 -0.585147 2.266553 2 6 0 -0.255669 -0.034843 1.748088 3 6 0 1.011590 0.034955 2.527428 4 6 0 1.044725 0.585134 3.742481 5 1 0 0.157280 1.010450 4.194430 6 1 0 1.964039 0.630350 4.315710 7 1 0 -2.281262 -0.630329 1.704606 8 1 0 -1.358144 -1.010651 3.262355 9 6 0 -0.231188 0.509462 0.340373 10 1 0 0.114118 1.547858 0.327527 11 1 0 0.450253 -0.060530 -0.297748 12 1 0 -1.223453 0.470532 -0.110125 13 6 0 2.256780 -0.509409 1.870422 14 1 0 2.518839 0.060481 0.974335 15 1 0 3.106579 -0.470520 2.552636 16 1 0 2.112294 -1.547795 1.556518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334225 0.000000 3 C 2.460346 1.489359 0.000000 4 C 3.050668 2.460285 1.334222 0.000000 5 H 2.923972 2.692165 2.111950 1.082918 0.000000 6 H 4.085640 3.458651 2.111778 1.084331 1.850288 7 H 1.084342 2.111757 3.458686 4.085642 3.851995 8 H 1.082906 2.112027 2.692406 2.924181 2.692606 9 C 2.484205 1.509479 2.559856 3.634284 3.905848 10 H 3.235402 2.158629 2.816717 3.668076 3.904307 11 H 3.179588 2.164354 2.881985 4.134456 4.627363 12 H 2.603912 2.155218 3.484513 4.472174 4.552705 13 C 3.634222 2.559801 1.509466 2.484292 3.481219 14 H 4.134398 2.881957 2.164382 3.179765 4.104682 15 H 4.472205 3.484513 2.155254 2.604108 3.686072 16 H 3.667823 2.816553 2.158545 3.235355 4.162365 6 7 8 9 10 6 H 0.000000 7 H 5.140988 0.000000 8 H 3.852187 1.850236 0.000000 9 C 4.542790 2.713495 3.481199 0.000000 10 H 4.491061 3.518336 4.162540 1.094380 0.000000 11 H 4.904371 3.434423 4.104554 1.093824 1.758085 12 H 5.456525 2.371519 3.685874 1.090437 1.772362 13 C 2.713702 4.542680 3.905944 3.093401 3.347218 14 H 3.434725 4.904231 4.627457 2.857646 2.900574 15 H 2.371865 5.456512 4.552933 4.122519 4.240257 16 H 3.518442 4.490769 3.904144 3.347122 3.884095 11 12 13 14 15 11 H 0.000000 12 H 1.765934 0.000000 13 C 2.857619 4.122484 0.000000 14 H 2.431437 3.917773 1.093810 0.000000 15 H 3.917761 5.169628 1.090453 1.765909 0.000000 16 H 2.900455 4.240113 1.094376 1.758059 1.772393 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7523117 3.0156872 2.2094509 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8215838254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.42D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.003185 0.001555 0.005265 Rot= 1.000000 -0.000151 0.000001 0.000234 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697026058 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273381 0.000857884 0.000344811 2 6 0.000315216 -0.001624434 -0.000364358 3 6 0.000177692 0.001618086 -0.000452939 4 6 -0.000196091 -0.000857757 0.000391519 5 1 0.000005891 0.000005122 0.000008998 6 1 -0.000000278 0.000002520 0.000005517 7 1 0.000002734 -0.000002071 0.000008720 8 1 -0.000000069 -0.000002553 0.000008220 9 6 -0.000033750 0.000012830 0.000025043 10 1 -0.000007474 -0.000011066 -0.000005421 11 1 0.000021366 0.000005897 0.000005042 12 1 -0.000002388 -0.000003828 -0.000006908 13 6 -0.000000526 -0.000012604 0.000053828 14 1 -0.000020677 0.000001984 -0.000023265 15 1 -0.000000759 0.000000936 -0.000002347 16 1 0.000012497 0.000009054 0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624434 RMS 0.000397656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796571 RMS 0.000161307 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.50D-05 DEPred=-7.74D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 9.6547D-01 3.4535D-01 Trust test= 9.69D-01 RLast= 1.15D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00228 0.01406 0.01787 0.02990 Eigenvalues --- 0.03293 0.03604 0.03850 0.05854 0.06237 Eigenvalues --- 0.06460 0.06869 0.11047 0.12666 0.12930 Eigenvalues --- 0.13176 0.14342 0.14457 0.14644 0.15227 Eigenvalues --- 0.15981 0.16171 0.17672 0.18360 0.20450 Eigenvalues --- 0.23196 0.29715 0.31273 0.32703 0.33530 Eigenvalues --- 0.34068 0.34180 0.34427 0.34682 0.34835 Eigenvalues --- 0.35513 0.35560 0.35928 0.36072 0.58316 Eigenvalues --- 0.593591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75002095D-07 EMin= 2.22447056D-03 Quartic linear search produced a step of -0.01822. Iteration 1 RMS(Cart)= 0.00260209 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52132 0.00001 -0.00002 0.00004 0.00003 2.52134 R2 2.04911 -0.00001 0.00000 -0.00001 -0.00001 2.04910 R3 2.04640 0.00001 0.00001 0.00002 0.00002 2.04642 R4 2.81448 0.00001 0.00004 0.00000 0.00004 2.81452 R5 2.85250 -0.00001 -0.00001 -0.00006 -0.00007 2.85243 R6 2.52131 0.00001 -0.00002 0.00005 0.00004 2.52135 R7 2.85248 -0.00002 -0.00001 -0.00008 -0.00008 2.85239 R8 2.04642 0.00000 0.00001 -0.00000 0.00000 2.04642 R9 2.04909 0.00000 0.00000 -0.00001 -0.00000 2.04909 R10 2.06808 -0.00001 -0.00000 -0.00000 -0.00000 2.06808 R11 2.06703 0.00001 0.00000 -0.00002 -0.00001 2.06701 R12 2.06063 0.00000 0.00000 0.00000 0.00001 2.06064 R13 2.06700 0.00001 0.00000 0.00001 0.00001 2.06701 R14 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R15 2.06807 -0.00001 -0.00000 -0.00001 -0.00001 2.06806 A1 2.11722 0.00001 0.00001 0.00007 0.00008 2.11730 A2 2.11975 -0.00000 -0.00001 0.00000 -0.00001 2.11974 A3 2.04620 -0.00000 0.00000 -0.00008 -0.00008 2.04612 A4 2.11421 -0.00002 -0.00004 -0.00009 -0.00012 2.11409 A5 2.12290 0.00001 0.00008 -0.00008 0.00000 2.12290 A6 2.04575 0.00002 -0.00003 0.00017 0.00014 2.04589 A7 2.11413 -0.00001 -0.00003 -0.00005 -0.00008 2.11405 A8 2.04569 0.00002 -0.00003 0.00019 0.00016 2.04585 A9 2.12305 -0.00001 0.00007 -0.00014 -0.00007 2.12298 A10 2.11960 0.00001 -0.00001 0.00001 0.00000 2.11960 A11 2.11727 0.00000 0.00001 0.00000 0.00001 2.11728 A12 2.04629 -0.00001 0.00000 -0.00001 -0.00001 2.04628 A13 1.93715 0.00001 -0.00003 -0.00010 -0.00014 1.93701 A14 1.94578 -0.00001 0.00000 0.00006 0.00006 1.94584 A15 1.93655 0.00001 0.00001 0.00011 0.00013 1.93667 A16 1.86609 -0.00001 -0.00001 -0.00012 -0.00013 1.86596 A17 1.89246 -0.00000 0.00001 -0.00007 -0.00006 1.89240 A18 1.88313 0.00001 0.00001 0.00012 0.00013 1.88326 A19 1.94585 -0.00002 0.00000 -0.00002 -0.00002 1.94583 A20 1.93660 0.00000 0.00001 0.00009 0.00010 1.93670 A21 1.93705 0.00001 -0.00003 -0.00005 -0.00008 1.93697 A22 1.88309 0.00001 0.00001 0.00014 0.00015 1.88324 A23 1.86607 -0.00000 -0.00001 -0.00008 -0.00008 1.86599 A24 1.89249 -0.00001 0.00001 -0.00008 -0.00007 1.89242 D1 3.13296 -0.00015 -0.00020 0.00010 -0.00010 3.13286 D2 -0.03660 0.00015 0.00038 0.00033 0.00071 -0.03589 D3 -0.01566 -0.00015 -0.00011 -0.00009 -0.00020 -0.01586 D4 3.09796 0.00015 0.00047 0.00014 0.00061 3.09858 D5 -0.94248 0.00080 0.00000 0.00000 0.00000 -0.94248 D6 2.22571 0.00051 -0.00055 -0.00008 -0.00063 2.22508 D7 2.22588 0.00051 -0.00055 -0.00022 -0.00077 2.22512 D8 -0.88911 0.00022 -0.00110 -0.00029 -0.00140 -0.89051 D9 2.20032 -0.00015 -0.00053 -0.00409 -0.00463 2.19569 D10 -2.00457 -0.00016 -0.00056 -0.00428 -0.00484 -2.00940 D11 0.09487 -0.00015 -0.00054 -0.00401 -0.00454 0.09033 D12 -0.96819 0.00014 0.00002 -0.00387 -0.00385 -0.97204 D13 1.11011 0.00013 -0.00001 -0.00406 -0.00406 1.10605 D14 -3.07364 0.00014 0.00002 -0.00379 -0.00377 -3.07740 D15 -0.01565 -0.00015 -0.00011 -0.00011 -0.00022 -0.01588 D16 3.13292 -0.00015 -0.00020 0.00007 -0.00013 3.13279 D17 3.09816 0.00015 0.00047 -0.00003 0.00044 3.09860 D18 -0.03646 0.00015 0.00038 0.00016 0.00053 -0.03592 D19 1.11008 0.00013 0.00001 -0.00399 -0.00398 1.10610 D20 -3.07364 0.00014 0.00003 -0.00376 -0.00373 -3.07737 D21 -0.96818 0.00014 0.00004 -0.00384 -0.00381 -0.97199 D22 -2.00477 -0.00016 -0.00055 -0.00406 -0.00461 -2.00939 D23 0.09469 -0.00015 -0.00052 -0.00384 -0.00436 0.09033 D24 2.20015 -0.00015 -0.00052 -0.00392 -0.00444 2.19571 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008008 0.001800 NO RMS Displacement 0.002602 0.001200 NO Predicted change in Energy=-2.566834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354878 -0.584925 2.266329 2 6 0 -0.255517 -0.034754 1.747765 3 6 0 1.011764 0.034775 2.527136 4 6 0 1.044879 0.584910 3.742230 5 1 0 0.157502 1.010523 4.194039 6 1 0 1.964121 0.629869 4.315591 7 1 0 -2.281264 -0.629928 1.704572 8 1 0 -1.357937 -1.010612 3.262066 9 6 0 -0.231391 0.510493 0.340449 10 1 0 0.109933 1.550217 0.328813 11 1 0 0.453180 -0.056292 -0.297166 12 1 0 -1.222908 0.468141 -0.111395 13 6 0 2.256795 -0.510464 1.870658 14 1 0 2.516987 0.056375 0.972088 15 1 0 3.107403 -0.468171 2.551661 16 1 0 2.113117 -1.550156 1.560752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334238 0.000000 3 C 2.460293 1.489380 0.000000 4 C 3.050514 2.460265 1.334242 0.000000 5 H 2.923836 2.692108 2.111969 1.082920 0.000000 6 H 4.085457 3.458648 2.111799 1.084329 1.850282 7 H 1.084337 2.111812 3.458681 4.085476 3.851767 8 H 1.082918 2.112045 2.692293 2.924000 2.692605 9 C 2.484185 1.509442 2.559949 3.634078 3.905308 10 H 3.233956 2.158498 2.818241 3.668427 3.903013 11 H 3.181200 2.164361 2.880449 4.132550 4.625629 12 H 2.603831 2.155279 3.484739 4.472910 4.553732 13 C 3.634045 2.559905 1.509421 2.484224 3.481168 14 H 4.132514 2.880410 2.164334 3.181217 4.105916 15 H 4.472918 3.484727 2.155286 2.603928 3.685899 16 H 3.668310 2.818127 2.158444 3.233959 4.161215 6 7 8 9 10 6 H 0.000000 7 H 5.140798 0.000000 8 H 3.851904 1.850200 0.000000 9 C 4.542717 2.713554 3.481194 0.000000 10 H 4.492155 3.516187 4.161305 1.094379 0.000000 11 H 4.902172 3.437034 4.105972 1.093817 1.757993 12 H 5.457244 2.371416 3.685808 1.090441 1.772325 13 C 2.713616 4.542669 3.905439 3.094344 3.351523 14 H 3.437088 4.902119 4.625744 2.856357 2.905043 15 H 2.371547 5.457239 4.553919 4.122473 4.242613 16 H 3.516227 4.492003 3.903049 3.351436 3.891366 11 12 13 14 15 11 H 0.000000 12 H 1.766015 0.000000 13 C 2.856355 4.122443 0.000000 14 H 2.425489 3.915393 1.093817 0.000000 15 H 3.915400 5.169152 1.090452 1.766010 0.000000 16 H 2.904974 4.242482 1.094370 1.758004 1.772343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7525095 3.0149642 2.2096633 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8198177003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.42D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000086 0.000457 -0.000160 Rot= 1.000000 -0.000046 0.000000 0.000078 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) = -234.697026271 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258055 0.000831871 0.000342874 2 6 0.000278718 -0.001603524 -0.000338799 3 6 0.000175583 0.001606327 -0.000402024 4 6 -0.000197692 -0.000841384 0.000365485 5 1 0.000005810 0.000002284 0.000009385 6 1 0.000001477 0.000003644 0.000004022 7 1 0.000003577 0.000002356 0.000000534 8 1 0.000003595 0.000000641 0.000001615 9 6 -0.000018421 -0.000003132 0.000006109 10 1 0.000005541 -0.000000881 -0.000000160 11 1 -0.000004209 0.000000185 -0.000001869 12 1 0.000000175 -0.000003116 -0.000000001 13 6 0.000008738 0.000007453 0.000022907 14 1 -0.000000305 -0.000002157 0.000001175 15 1 -0.000004352 0.000001117 -0.000001961 16 1 -0.000000182 -0.000001685 -0.000009291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606327 RMS 0.000389836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790181 RMS 0.000159848 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 52 out of 61 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= -2.13D-07 DEPred=-2.57D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.48D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00228 0.00268 0.01407 0.01787 0.02992 Eigenvalues --- 0.03289 0.03604 0.03849 0.05864 0.06203 Eigenvalues --- 0.06458 0.06868 0.11027 0.12665 0.12927 Eigenvalues --- 0.13189 0.14311 0.14467 0.14583 0.15262 Eigenvalues --- 0.15973 0.16161 0.17652 0.18333 0.20157 Eigenvalues --- 0.23191 0.29717 0.31295 0.32775 0.33513 Eigenvalues --- 0.34068 0.34183 0.34376 0.34667 0.34833 Eigenvalues --- 0.35508 0.35557 0.35930 0.36056 0.58316 Eigenvalues --- 0.594001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.38197225D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83734 0.16266 Iteration 1 RMS(Cart)= 0.00044843 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52134 -0.00000 -0.00000 0.00001 0.00000 2.52135 R2 2.04910 -0.00000 0.00000 -0.00001 -0.00001 2.04909 R3 2.04642 0.00000 -0.00000 0.00000 -0.00000 2.04642 R4 2.81452 0.00002 -0.00001 0.00006 0.00005 2.81457 R5 2.85243 -0.00001 0.00001 -0.00004 -0.00003 2.85240 R6 2.52135 -0.00000 -0.00001 0.00000 -0.00000 2.52135 R7 2.85239 -0.00000 0.00001 -0.00004 -0.00003 2.85237 R8 2.04642 0.00000 -0.00000 0.00000 0.00000 2.04642 R9 2.04909 0.00000 0.00000 0.00001 0.00001 2.04910 R10 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R11 2.06701 -0.00000 0.00000 0.00001 0.00001 2.06702 R12 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06063 R13 2.06701 -0.00000 -0.00000 0.00001 0.00001 2.06702 R14 2.06066 -0.00000 0.00000 -0.00001 -0.00001 2.06064 R15 2.06806 0.00000 0.00000 0.00001 0.00001 2.06807 A1 2.11730 -0.00000 -0.00001 -0.00001 -0.00002 2.11728 A2 2.11974 -0.00000 0.00000 -0.00000 -0.00000 2.11974 A3 2.04612 0.00000 0.00001 0.00001 0.00002 2.04615 A4 2.11409 -0.00002 0.00002 -0.00009 -0.00007 2.11402 A5 2.12290 0.00000 -0.00000 -0.00003 -0.00003 2.12287 A6 2.04589 0.00002 -0.00002 0.00012 0.00010 2.04599 A7 2.11405 -0.00001 0.00001 -0.00006 -0.00005 2.11400 A8 2.04585 0.00003 -0.00003 0.00013 0.00010 2.04596 A9 2.12298 -0.00000 0.00001 -0.00007 -0.00006 2.12292 A10 2.11960 0.00001 -0.00000 0.00009 0.00009 2.11969 A11 2.11728 -0.00000 -0.00000 -0.00001 -0.00001 2.11728 A12 2.04628 -0.00001 0.00000 -0.00008 -0.00008 2.04620 A13 1.93701 -0.00000 0.00002 0.00001 0.00003 1.93704 A14 1.94584 0.00000 -0.00001 -0.00000 -0.00001 1.94583 A15 1.93667 0.00000 -0.00002 0.00002 -0.00000 1.93667 A16 1.86596 -0.00000 0.00002 -0.00005 -0.00003 1.86593 A17 1.89240 0.00000 0.00001 0.00004 0.00005 1.89245 A18 1.88326 -0.00000 -0.00002 -0.00001 -0.00004 1.88323 A19 1.94583 0.00000 0.00000 -0.00003 -0.00003 1.94580 A20 1.93670 -0.00000 -0.00002 -0.00000 -0.00002 1.93668 A21 1.93697 0.00000 0.00001 0.00004 0.00006 1.93703 A22 1.88324 0.00000 -0.00002 0.00002 -0.00000 1.88324 A23 1.86599 -0.00000 0.00001 -0.00006 -0.00005 1.86594 A24 1.89242 0.00000 0.00001 0.00003 0.00004 1.89246 D1 3.13286 -0.00015 0.00002 -0.00007 -0.00006 3.13280 D2 -0.03589 0.00015 -0.00012 -0.00001 -0.00013 -0.03602 D3 -0.01586 -0.00015 0.00003 -0.00003 -0.00000 -0.01586 D4 3.09858 0.00015 -0.00010 0.00003 -0.00007 3.09850 D5 -0.94248 0.00079 -0.00000 0.00000 0.00000 -0.94248 D6 2.22508 0.00051 0.00010 -0.00003 0.00007 2.22515 D7 2.22512 0.00051 0.00013 -0.00005 0.00007 2.22519 D8 -0.89051 0.00023 0.00023 -0.00009 0.00014 -0.89037 D9 2.19569 -0.00014 0.00075 -0.00000 0.00075 2.19644 D10 -2.00940 -0.00014 0.00079 -0.00006 0.00072 -2.00868 D11 0.09033 -0.00014 0.00074 -0.00007 0.00067 0.09100 D12 -0.97204 0.00015 0.00063 0.00005 0.00068 -0.97136 D13 1.10605 0.00014 0.00066 -0.00001 0.00065 1.10670 D14 -3.07740 0.00014 0.00061 -0.00002 0.00060 -3.07681 D15 -0.01588 -0.00015 0.00004 -0.00003 0.00000 -0.01587 D16 3.13279 -0.00015 0.00002 -0.00003 -0.00001 3.13278 D17 3.09860 0.00015 -0.00007 0.00000 -0.00007 3.09853 D18 -0.03592 0.00015 -0.00009 0.00001 -0.00008 -0.03600 D19 1.10610 0.00014 0.00065 0.00003 0.00067 1.10678 D20 -3.07737 0.00014 0.00061 0.00004 0.00064 -3.07673 D21 -0.97199 0.00015 0.00062 0.00010 0.00072 -0.97127 D22 -2.00939 -0.00014 0.00075 -0.00001 0.00074 -2.00864 D23 0.09033 -0.00014 0.00071 0.00000 0.00071 0.09104 D24 2.19571 -0.00014 0.00072 0.00006 0.00078 2.19649 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.687626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4894 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5094 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3342 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5094 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.3123 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4523 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.2342 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6334 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.2206 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1261 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.2187 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.6379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4444 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.3113 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2431 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.9825 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4885 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9633 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9118 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4265 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.903 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4878 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9647 -DE/DX = 0.0 ! ! A21 A(3,13,16) 110.9802 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9017 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9133 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.4279 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4997 -DE/DX = -0.0001 ! ! D2 D(7,1,2,9) -2.0563 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) -0.9088 -DE/DX = -0.0001 ! ! D4 D(8,1,2,9) 177.5353 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) -54.0 -DE/DX = 0.0008 ! ! D6 D(1,2,3,13) 127.4876 -DE/DX = 0.0005 ! ! D7 D(9,2,3,4) 127.4897 -DE/DX = 0.0005 ! ! D8 D(9,2,3,13) -51.0226 -DE/DX = 0.0002 ! ! D9 D(1,2,9,10) 125.8039 -DE/DX = -0.0001 ! ! D10 D(1,2,9,11) -115.1304 -DE/DX = -0.0001 ! ! D11 D(1,2,9,12) 5.1755 -DE/DX = -0.0001 ! ! D12 D(3,2,9,10) -55.6939 -DE/DX = 0.0001 ! ! D13 D(3,2,9,11) 63.3718 -DE/DX = 0.0001 ! ! D14 D(3,2,9,12) -176.3222 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.9096 -DE/DX = -0.0001 ! ! D16 D(2,3,4,6) 179.4956 -DE/DX = -0.0001 ! ! D17 D(13,3,4,5) 177.5365 -DE/DX = 0.0001 ! ! D18 D(13,3,4,6) -2.0582 -DE/DX = 0.0001 ! ! D19 D(2,3,13,14) 63.3749 -DE/DX = 0.0001 ! ! D20 D(2,3,13,15) -176.3203 -DE/DX = 0.0001 ! ! D21 D(2,3,13,16) -55.6908 -DE/DX = 0.0001 ! ! D22 D(4,3,13,14) -115.1293 -DE/DX = -0.0001 ! ! D23 D(4,3,13,15) 5.1755 -DE/DX = -0.0001 ! ! D24 D(4,3,13,16) 125.805 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01850348 RMS(Int)= 0.01031672 Iteration 2 RMS(Cart)= 0.00034268 RMS(Int)= 0.01031604 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.01031604 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01031604 Iteration 1 RMS(Cart)= 0.01130294 RMS(Int)= 0.00630759 Iteration 2 RMS(Cart)= 0.00690877 RMS(Int)= 0.00701677 Iteration 3 RMS(Cart)= 0.00422357 RMS(Int)= 0.00802040 Iteration 4 RMS(Cart)= 0.00258222 RMS(Int)= 0.00877712 Iteration 5 RMS(Cart)= 0.00157880 RMS(Int)= 0.00927968 Iteration 6 RMS(Cart)= 0.00096531 RMS(Int)= 0.00959939 Iteration 7 RMS(Cart)= 0.00059022 RMS(Int)= 0.00979902 Iteration 8 RMS(Cart)= 0.00036088 RMS(Int)= 0.00992254 Iteration 9 RMS(Cart)= 0.00022066 RMS(Int)= 0.00999859 Iteration 10 RMS(Cart)= 0.00013492 RMS(Int)= 0.01004528 Iteration 11 RMS(Cart)= 0.00008250 RMS(Int)= 0.01007389 Iteration 12 RMS(Cart)= 0.00005044 RMS(Int)= 0.01009142 Iteration 13 RMS(Cart)= 0.00003084 RMS(Int)= 0.01010214 Iteration 14 RMS(Cart)= 0.00001886 RMS(Int)= 0.01010870 Iteration 15 RMS(Cart)= 0.00001153 RMS(Int)= 0.01011271 Iteration 16 RMS(Cart)= 0.00000705 RMS(Int)= 0.01011517 Iteration 17 RMS(Cart)= 0.00000431 RMS(Int)= 0.01011667 Iteration 18 RMS(Cart)= 0.00000264 RMS(Int)= 0.01011759 Iteration 19 RMS(Cart)= 0.00000161 RMS(Int)= 0.01011815 Iteration 20 RMS(Cart)= 0.00000099 RMS(Int)= 0.01011849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362067 -0.544953 2.283744 2 6 0 -0.251351 -0.042063 1.741649 3 6 0 1.015311 0.042079 2.520649 4 6 0 1.032570 0.544924 3.756492 5 1 0 0.135507 0.936750 4.219732 6 1 0 1.948059 0.583846 4.336282 7 1 0 -2.292503 -0.583886 1.728261 8 1 0 -1.370846 -0.936824 3.293296 9 6 0 -0.226468 0.477790 0.324762 10 1 0 0.133073 1.510955 0.292612 11 1 0 0.443999 -0.112216 -0.306806 12 1 0 -1.221403 0.445005 -0.120322 13 6 0 2.268556 -0.477764 1.859199 14 1 0 2.529726 0.112317 0.975965 15 1 0 3.114638 -0.445072 2.546338 16 1 0 2.134985 -1.510887 1.523734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334337 0.000000 3 C 2.460215 1.489414 0.000000 4 C 3.015146 2.460203 1.334339 0.000000 5 H 2.861157 2.692328 2.112196 1.082977 0.000000 6 H 4.055124 3.458510 2.111884 1.084340 1.850262 7 H 1.084338 2.111884 3.458518 4.055126 3.796708 8 H 1.082975 2.112220 2.692392 2.861212 2.576366 9 C 2.484592 1.509449 2.560036 3.656017 3.938587 10 H 3.229057 2.158554 2.810710 3.706855 3.968878 11 H 3.187489 2.164394 2.888721 4.157962 4.656721 12 H 2.603716 2.155267 3.484246 4.485540 4.573739 13 C 3.655978 2.559997 1.509429 2.484608 3.481790 14 H 4.157925 2.888683 2.164356 3.187469 4.115094 15 H 4.485512 3.484224 2.155261 2.603761 3.685770 16 H 3.706753 2.810610 2.158521 3.229070 4.154184 6 7 8 9 10 6 H 0.000000 7 H 5.113486 0.000000 8 H 3.796760 1.850230 0.000000 9 C 4.564221 2.713939 3.481799 0.000000 10 H 4.528242 3.511818 4.154214 1.094410 0.000000 11 H 4.930007 3.442733 4.115140 1.093852 1.758027 12 H 5.470475 2.371314 3.685725 1.090445 1.772391 13 C 2.713977 4.564172 3.938606 3.081027 3.312021 14 H 3.442733 4.929963 4.656735 2.855563 2.857814 15 H 2.371387 5.470437 4.573765 4.117046 4.218418 16 H 3.511876 4.528113 3.968847 3.311923 3.828165 11 12 13 14 15 11 H 0.000000 12 H 1.766023 0.000000 13 C 2.855558 4.117017 0.000000 14 H 2.458896 3.922180 1.093850 0.000000 15 H 3.922185 5.167646 1.090450 1.766035 0.000000 16 H 2.857725 4.218268 1.094405 1.758028 1.772399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7527504 3.0587808 2.1847087 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8906781304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.28D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.001011 -0.000184 -0.001659 Rot= 1.000000 0.000017 0.000001 -0.000028 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) = -234.697082613 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346874 -0.000102236 -0.000205496 2 6 -0.000080300 0.002410687 0.000695571 3 6 -0.000586129 -0.002412866 0.000381674 4 6 0.000339728 0.000102329 0.000212406 5 1 0.000240446 0.000315882 -0.000123345 6 1 -0.000033595 0.000060346 -0.000055049 7 1 0.000066548 -0.000059217 0.000005481 8 1 0.000005915 -0.000315772 -0.000267557 9 6 0.000101102 -0.001021656 -0.000271216 10 1 -0.000048659 -0.000059090 0.000090750 11 1 0.000051215 0.000055578 -0.000138355 12 1 0.000044764 -0.000011181 -0.000029576 13 6 0.000201373 0.001022922 -0.000215393 14 1 0.000098227 -0.000054039 -0.000109620 15 1 0.000005363 0.000010444 -0.000055127 16 1 -0.000059124 0.000057869 0.000084849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412866 RMS 0.000571208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800140 RMS 0.000280534 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00268 0.01409 0.01786 0.02992 Eigenvalues --- 0.03288 0.03603 0.03849 0.05864 0.06202 Eigenvalues --- 0.06458 0.06868 0.11027 0.12665 0.12926 Eigenvalues --- 0.13191 0.14309 0.14468 0.14584 0.15262 Eigenvalues --- 0.15973 0.16161 0.17647 0.18336 0.20167 Eigenvalues --- 0.23191 0.29717 0.31292 0.32775 0.33513 Eigenvalues --- 0.34068 0.34183 0.34376 0.34667 0.34833 Eigenvalues --- 0.35508 0.35557 0.35930 0.36055 0.58315 Eigenvalues --- 0.593981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35324282D-04 EMin= 2.28125067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02434541 RMS(Int)= 0.00019312 Iteration 2 RMS(Cart)= 0.00030947 RMS(Int)= 0.00003690 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003690 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000928 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001016 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001074 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001110 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52153 0.00022 0.00000 0.00080 0.00080 2.52234 R2 2.04910 -0.00006 0.00000 -0.00026 -0.00026 2.04884 R3 2.04653 -0.00014 0.00000 -0.00033 -0.00033 2.04620 R4 2.81458 0.00019 0.00000 -0.00140 -0.00140 2.81318 R5 2.85245 -0.00003 0.00000 0.00053 0.00053 2.85297 R6 2.52153 0.00022 0.00000 0.00081 0.00081 2.52234 R7 2.85241 -0.00002 0.00000 0.00058 0.00058 2.85299 R8 2.04653 -0.00014 0.00000 -0.00032 -0.00032 2.04621 R9 2.04910 -0.00006 0.00000 -0.00035 -0.00035 2.04875 R10 2.06814 -0.00007 0.00000 0.00006 0.00006 2.06820 R11 2.06708 0.00008 0.00000 -0.00013 -0.00013 2.06695 R12 2.06064 -0.00003 0.00000 -0.00018 -0.00018 2.06046 R13 2.06708 0.00008 0.00000 -0.00014 -0.00014 2.06694 R14 2.06065 -0.00003 0.00000 -0.00013 -0.00013 2.06052 R15 2.06813 -0.00007 0.00000 -0.00002 -0.00002 2.06811 A1 2.11727 -0.00007 0.00000 -0.00061 -0.00062 2.11665 A2 2.11981 0.00012 0.00000 0.00124 0.00124 2.12105 A3 2.04609 -0.00006 0.00000 -0.00067 -0.00067 2.04542 A4 2.11381 0.00080 0.00000 0.00363 0.00353 2.11734 A5 2.12336 -0.00055 0.00000 -0.00393 -0.00403 2.11933 A6 2.04595 -0.00024 0.00000 0.00056 0.00046 2.04641 A7 2.11380 0.00080 0.00000 0.00335 0.00324 2.11703 A8 2.04592 -0.00024 0.00000 0.00056 0.00045 2.04638 A9 2.12341 -0.00055 0.00000 -0.00364 -0.00374 2.11967 A10 2.11976 0.00013 0.00000 0.00075 0.00075 2.12051 A11 2.11726 -0.00006 0.00000 -0.00056 -0.00056 2.11670 A12 2.04614 -0.00006 0.00000 -0.00023 -0.00023 2.04591 A13 1.93705 -0.00018 0.00000 0.00142 0.00142 1.93846 A14 1.94584 0.00021 0.00000 0.00011 0.00011 1.94595 A15 1.93665 0.00005 0.00000 -0.00051 -0.00051 1.93614 A16 1.86593 -0.00002 0.00000 0.00005 0.00005 1.86598 A17 1.89246 0.00002 0.00000 -0.00095 -0.00095 1.89150 A18 1.88323 -0.00008 0.00000 -0.00016 -0.00016 1.88306 A19 1.94581 0.00021 0.00000 0.00001 0.00001 1.94582 A20 1.93666 0.00005 0.00000 -0.00041 -0.00041 1.93625 A21 1.93703 -0.00018 0.00000 0.00122 0.00122 1.93825 A22 1.88324 -0.00008 0.00000 -0.00031 -0.00031 1.88293 A23 1.86594 -0.00002 0.00000 0.00021 0.00021 1.86615 A24 1.89247 0.00002 0.00000 -0.00075 -0.00075 1.89172 D1 3.11330 0.00033 0.00000 0.01024 0.01023 3.12353 D2 -0.01652 -0.00021 0.00000 -0.01764 -0.01762 -0.03414 D3 -0.03537 -0.00006 0.00000 0.00425 0.00424 -0.03113 D4 3.11801 -0.00060 0.00000 -0.02363 -0.02362 3.09439 D5 -0.83776 -0.00038 0.00000 0.00000 0.00000 -0.83776 D6 2.29252 0.00014 0.00000 0.02684 0.02688 2.31940 D7 2.29256 0.00014 0.00000 0.02666 0.02670 2.31926 D8 -0.86035 0.00065 0.00000 0.05350 0.05359 -0.80676 D9 2.17766 0.00021 0.00000 0.01768 0.01764 2.19530 D10 -2.02745 0.00020 0.00000 0.01875 0.01871 -2.00873 D11 0.07222 0.00028 0.00000 0.01827 0.01823 0.09046 D12 -0.95259 -0.00032 0.00000 -0.00919 -0.00915 -0.96174 D13 1.12549 -0.00033 0.00000 -0.00811 -0.00807 1.11741 D14 -3.05803 -0.00025 0.00000 -0.00859 -0.00855 -3.06658 D15 -0.03538 -0.00006 0.00000 0.00447 0.00446 -0.03092 D16 3.11328 0.00033 0.00000 0.01030 0.01028 3.12356 D17 3.11803 -0.00060 0.00000 -0.02360 -0.02359 3.09445 D18 -0.01650 -0.00021 0.00000 -0.01777 -0.01776 -0.03426 D19 1.12556 -0.00033 0.00000 -0.00886 -0.00882 1.11674 D20 -3.05795 -0.00025 0.00000 -0.00952 -0.00948 -3.06743 D21 -0.95250 -0.00032 0.00000 -0.00993 -0.00990 -0.96239 D22 -2.02741 0.00020 0.00000 0.01819 0.01815 -2.00926 D23 0.07226 0.00028 0.00000 0.01752 0.01749 0.08975 D24 2.17772 0.00021 0.00000 0.01711 0.01708 2.19479 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.073260 0.001800 NO RMS Displacement 0.024387 0.001200 NO Predicted change in Energy=-6.828304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374206 -0.529806 2.285768 2 6 0 -0.256464 -0.034453 1.750168 3 6 0 1.010268 0.034328 2.529143 4 6 0 1.036225 0.529784 3.768275 5 1 0 0.144207 0.924168 4.238633 6 1 0 1.955818 0.564508 4.341452 7 1 0 -2.300514 -0.564345 1.723411 8 1 0 -1.392327 -0.924536 3.293894 9 6 0 -0.218799 0.459956 0.324189 10 1 0 0.155183 1.487283 0.273767 11 1 0 0.444852 -0.150983 -0.294426 12 1 0 -1.212593 0.433575 -0.123630 13 6 0 2.265854 -0.459955 1.852020 14 1 0 2.517923 0.150754 0.980328 15 1 0 3.114205 -0.432838 2.536489 16 1 0 2.142153 -1.487440 1.496107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334763 0.000000 3 C 2.462356 1.488671 0.000000 4 C 3.021711 2.462146 1.334766 0.000000 5 H 2.869373 2.696655 2.112873 1.082807 0.000000 6 H 4.063548 3.459436 2.111782 1.084153 1.849827 7 H 1.084198 2.111787 3.459609 4.063548 3.810338 8 H 1.082801 2.113179 2.697541 2.870183 2.582862 9 C 2.482416 1.509727 2.559997 3.666291 3.958552 10 H 3.233547 2.159836 2.815842 3.728891 4.004670 11 H 3.179603 2.164667 2.885580 4.161575 4.668507 12 H 2.599889 2.155076 3.483922 4.495928 4.594663 13 C 3.666477 2.559983 1.509738 2.482660 3.480388 14 H 4.161250 2.885165 2.164579 3.179896 4.104783 15 H 4.496454 3.484023 2.155191 2.600372 3.682342 16 H 3.728995 2.815862 2.159654 3.233421 4.162822 6 7 8 9 10 6 H 0.000000 7 H 5.122969 0.000000 8 H 3.811129 1.849583 0.000000 9 C 4.569277 2.709346 3.480393 0.000000 10 H 4.543112 3.512990 4.163271 1.094442 0.000000 11 H 4.928114 3.432138 4.104832 1.093784 1.758029 12 H 5.476580 2.364526 3.681880 1.090351 1.771732 13 C 2.709782 4.569372 3.959435 3.058432 3.276820 14 H 3.432828 4.927563 4.668928 2.831214 2.805010 15 H 2.365259 5.477004 4.596113 4.098813 4.190774 16 H 3.513004 4.543244 4.005177 3.277169 3.780363 11 12 13 14 15 11 H 0.000000 12 H 1.765786 0.000000 13 C 2.831738 4.098925 0.000000 14 H 2.452278 3.900700 1.093778 0.000000 15 H 3.901149 5.152483 1.090382 1.765720 0.000000 16 H 2.805879 4.191440 1.094395 1.758098 1.771853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7578717 3.0740471 2.1737977 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9096063358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.26D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002824 0.002355 0.004742 Rot= 1.000000 -0.000231 -0.000002 0.000368 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697148913 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023469 0.000113278 0.000039173 2 6 0.000021825 -0.000137844 -0.000155899 3 6 0.000113257 0.000139829 -0.000089777 4 6 -0.000053358 -0.000138675 -0.000015243 5 1 0.000009650 0.000002430 0.000040834 6 1 0.000004545 0.000016909 0.000019457 7 1 0.000012599 -0.000003168 0.000005938 8 1 0.000010603 0.000007459 0.000022607 9 6 -0.000092058 0.000037635 0.000038600 10 1 0.000001284 -0.000024419 -0.000002587 11 1 0.000012053 -0.000001755 0.000004776 12 1 -0.000007001 -0.000015917 -0.000007307 13 6 -0.000000890 0.000013263 0.000129962 14 1 -0.000018138 -0.000007618 -0.000019349 15 1 -0.000012483 -0.000001991 0.000003112 16 1 0.000021580 0.000000583 -0.000014295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155899 RMS 0.000057002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173170 RMS 0.000047635 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 53 out of 61 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= -6.63D-05 DEPred=-6.83D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 9.6547D-01 2.8096D-01 Trust test= 9.71D-01 RLast= 9.37D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00271 0.01402 0.01787 0.02992 Eigenvalues --- 0.03289 0.03603 0.03850 0.05865 0.06198 Eigenvalues --- 0.06452 0.06869 0.11023 0.12665 0.12926 Eigenvalues --- 0.13211 0.14323 0.14465 0.14606 0.15256 Eigenvalues --- 0.15982 0.16166 0.17742 0.18482 0.20304 Eigenvalues --- 0.23192 0.29720 0.31303 0.32720 0.33507 Eigenvalues --- 0.34068 0.34183 0.34359 0.34666 0.34833 Eigenvalues --- 0.35508 0.35558 0.35930 0.36040 0.58314 Eigenvalues --- 0.594161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35118280D-07 EMin= 2.28115666D-03 Quartic linear search produced a step of -0.02053. Iteration 1 RMS(Cart)= 0.00179229 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52234 -0.00002 -0.00002 0.00005 0.00003 2.52237 R2 2.04884 -0.00001 0.00001 -0.00003 -0.00002 2.04881 R3 2.04620 0.00002 0.00001 0.00004 0.00004 2.04624 R4 2.81318 0.00008 0.00003 0.00028 0.00031 2.81349 R5 2.85297 -0.00003 -0.00001 -0.00023 -0.00025 2.85272 R6 2.52234 -0.00000 -0.00002 0.00007 0.00005 2.52239 R7 2.85299 -0.00006 -0.00001 -0.00030 -0.00031 2.85268 R8 2.04621 0.00001 0.00001 0.00002 0.00002 2.04623 R9 2.04875 0.00001 0.00001 0.00004 0.00005 2.04880 R10 2.06820 -0.00002 -0.00000 -0.00004 -0.00004 2.06815 R11 2.06695 0.00001 0.00000 0.00002 0.00002 2.06698 R12 2.06046 0.00001 0.00000 0.00001 0.00001 2.06047 R13 2.06694 0.00001 0.00000 0.00002 0.00003 2.06697 R14 2.06052 -0.00001 0.00000 -0.00004 -0.00003 2.06049 R15 2.06811 0.00000 0.00000 0.00003 0.00003 2.06814 A1 2.11665 0.00001 0.00001 0.00010 0.00011 2.11676 A2 2.12105 -0.00002 -0.00003 -0.00006 -0.00009 2.12096 A3 2.04542 0.00001 0.00001 -0.00003 -0.00002 2.04540 A4 2.11734 -0.00014 -0.00007 -0.00076 -0.00083 2.11651 A5 2.11933 -0.00003 0.00008 -0.00019 -0.00010 2.11923 A6 2.04641 0.00017 -0.00001 0.00095 0.00094 2.04735 A7 2.11703 -0.00009 -0.00007 -0.00048 -0.00054 2.11649 A8 2.04638 0.00017 -0.00001 0.00090 0.00089 2.04727 A9 2.11967 -0.00008 0.00008 -0.00042 -0.00034 2.11933 A10 2.12051 0.00004 -0.00002 0.00029 0.00027 2.12078 A11 2.11670 0.00000 0.00001 0.00001 0.00003 2.11673 A12 2.04591 -0.00004 0.00000 -0.00030 -0.00030 2.04561 A13 1.93846 0.00001 -0.00003 0.00004 0.00001 1.93847 A14 1.94595 -0.00002 -0.00000 -0.00002 -0.00003 1.94593 A15 1.93614 0.00000 0.00001 0.00001 0.00002 1.93615 A16 1.86598 -0.00000 -0.00000 -0.00016 -0.00016 1.86582 A17 1.89150 0.00001 0.00002 0.00014 0.00016 1.89166 A18 1.88306 0.00000 0.00000 0.00000 0.00001 1.88307 A19 1.94582 -0.00001 -0.00000 0.00002 0.00002 1.94584 A20 1.93625 -0.00001 0.00001 -0.00009 -0.00008 1.93617 A21 1.93825 0.00004 -0.00002 0.00020 0.00017 1.93842 A22 1.88293 0.00002 0.00001 0.00018 0.00019 1.88312 A23 1.86615 -0.00002 -0.00000 -0.00024 -0.00024 1.86591 A24 1.89172 -0.00001 0.00002 -0.00008 -0.00007 1.89165 D1 3.12353 -0.00002 -0.00021 0.00020 -0.00001 3.12352 D2 -0.03414 0.00003 0.00036 -0.00006 0.00030 -0.03384 D3 -0.03113 -0.00001 -0.00009 0.00021 0.00013 -0.03100 D4 3.09439 0.00003 0.00048 -0.00004 0.00044 3.09483 D5 -0.83776 0.00010 -0.00000 0.00000 0.00000 -0.83776 D6 2.31940 0.00006 -0.00055 0.00012 -0.00043 2.31897 D7 2.31926 0.00006 -0.00055 0.00026 -0.00029 2.31897 D8 -0.80676 0.00002 -0.00110 0.00038 -0.00072 -0.80749 D9 2.19530 -0.00002 -0.00036 -0.00206 -0.00242 2.19288 D10 -2.00873 -0.00003 -0.00038 -0.00226 -0.00264 -2.01137 D11 0.09046 -0.00003 -0.00037 -0.00227 -0.00264 0.08782 D12 -0.96174 0.00003 0.00019 -0.00232 -0.00214 -0.96387 D13 1.11741 0.00001 0.00017 -0.00252 -0.00235 1.11506 D14 -3.06658 0.00001 0.00018 -0.00253 -0.00235 -3.06894 D15 -0.03092 -0.00001 -0.00009 0.00006 -0.00003 -0.03095 D16 3.12356 -0.00002 -0.00021 0.00018 -0.00003 3.12353 D17 3.09445 0.00003 0.00048 -0.00006 0.00043 3.09488 D18 -0.03426 0.00003 0.00036 0.00006 0.00043 -0.03383 D19 1.11674 0.00001 0.00018 -0.00275 -0.00257 1.11417 D20 -3.06743 0.00002 0.00019 -0.00256 -0.00237 -3.06980 D21 -0.96239 0.00002 0.00020 -0.00259 -0.00239 -0.96478 D22 -2.00926 -0.00003 -0.00037 -0.00263 -0.00300 -2.01225 D23 0.08975 -0.00003 -0.00036 -0.00244 -0.00280 0.08695 D24 2.19479 -0.00002 -0.00035 -0.00247 -0.00282 2.19197 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005841 0.001800 NO RMS Displacement 0.001792 0.001200 NO Predicted change in Energy=-3.969613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373670 -0.529300 2.285721 2 6 0 -0.256226 -0.034022 1.749387 3 6 0 1.010626 0.034015 2.528550 4 6 0 1.035988 0.529196 3.767832 5 1 0 0.143937 0.923745 4.238019 6 1 0 1.955271 0.563596 4.341577 7 1 0 -2.300424 -0.563700 1.724112 8 1 0 -1.391069 -0.924022 3.293888 9 6 0 -0.219751 0.460833 0.323669 10 1 0 0.152092 1.488924 0.273493 11 1 0 0.445273 -0.148445 -0.295131 12 1 0 -1.213500 0.432327 -0.124132 13 6 0 2.266533 -0.460733 1.852727 14 1 0 2.518158 0.148148 0.979612 15 1 0 3.114714 -0.431461 2.537289 16 1 0 2.143834 -1.489102 1.498976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334779 0.000000 3 C 2.461941 1.488837 0.000000 4 C 3.020517 2.461940 1.334791 0.000000 5 H 2.868089 2.696430 2.113067 1.082820 0.000000 6 H 4.062366 3.459380 2.111843 1.084181 1.849692 7 H 1.084186 2.111858 3.459397 4.062371 3.808821 8 H 1.082825 2.113162 2.696612 2.868288 2.581060 9 C 2.482244 1.509597 2.560761 3.666580 3.958369 10 H 3.232682 2.159710 2.817644 3.729980 4.004617 11 H 3.180314 2.164543 2.885496 4.161227 4.667959 12 H 2.599571 2.154978 3.484553 4.496328 4.594832 13 C 3.666506 2.560679 1.509574 2.482303 3.480202 14 H 4.160671 2.884952 2.164461 3.180597 4.105569 15 H 4.496494 3.484535 2.154979 2.599654 3.681655 16 H 3.730016 2.817845 2.159645 3.232422 4.162183 6 7 8 9 10 6 H 0.000000 7 H 5.121802 0.000000 8 H 3.809023 1.849581 0.000000 9 C 4.569996 2.709263 3.480231 0.000000 10 H 4.544996 3.511750 4.162503 1.094420 0.000000 11 H 4.928099 3.433457 4.105451 1.093796 1.757915 12 H 5.477307 2.364208 3.681585 1.090355 1.771819 13 C 2.709337 4.569928 3.958489 3.060868 3.281159 14 H 3.433985 4.927448 4.667706 2.832699 2.809725 15 H 2.364298 5.477450 4.595339 4.100605 4.194018 16 H 3.511340 4.545160 4.004568 3.281787 3.786487 11 12 13 14 15 11 H 0.000000 12 H 1.765804 0.000000 13 C 2.833339 4.100751 0.000000 14 H 2.451488 3.901831 1.093792 0.000000 15 H 3.902387 5.153905 1.090364 1.765839 0.000000 16 H 2.810924 4.195004 1.094412 1.757966 1.771809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7589315 3.0727916 2.1735531 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9026190267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.26D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000171 0.000475 -0.000354 Rot= 1.000000 -0.000045 0.000006 0.000063 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) = -234.697149273 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039943 0.000099175 0.000041155 2 6 0.000024136 -0.000221854 -0.000031160 3 6 0.000018258 0.000223253 -0.000038964 4 6 -0.000024660 -0.000110496 0.000019055 5 1 0.000008354 0.000001696 0.000010600 6 1 -0.000000344 0.000002877 0.000003762 7 1 0.000005002 0.000003289 -0.000003005 8 1 0.000005853 0.000002436 -0.000002334 9 6 -0.000001876 0.000009688 0.000009692 10 1 0.000001378 -0.000001099 -0.000001858 11 1 0.000005562 -0.000004868 0.000000008 12 1 0.000000648 -0.000001655 -0.000000124 13 6 0.000000845 -0.000001520 0.000012938 14 1 -0.000002313 -0.000000141 -0.000006937 15 1 -0.000001498 0.000000559 -0.000003434 16 1 0.000000596 -0.000001340 -0.000009393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223253 RMS 0.000051972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096876 RMS 0.000020850 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 53 out of 61 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-07 DEPred=-3.97D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 9.11D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00228 0.00274 0.01406 0.01786 0.02993 Eigenvalues --- 0.03289 0.03604 0.03849 0.05861 0.06148 Eigenvalues --- 0.06449 0.06865 0.10995 0.12668 0.12882 Eigenvalues --- 0.13255 0.14095 0.14425 0.14584 0.15248 Eigenvalues --- 0.15946 0.16207 0.17786 0.18669 0.22200 Eigenvalues --- 0.23271 0.29739 0.31390 0.32781 0.33488 Eigenvalues --- 0.34073 0.34180 0.34388 0.34665 0.34836 Eigenvalues --- 0.35500 0.35553 0.35933 0.36024 0.58327 Eigenvalues --- 0.593881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.29961813D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94455 0.05545 Iteration 1 RMS(Cart)= 0.00019804 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52237 -0.00000 -0.00000 -0.00001 -0.00001 2.52236 R2 2.04881 -0.00000 0.00000 -0.00001 -0.00001 2.04881 R3 2.04624 -0.00000 -0.00000 -0.00001 -0.00001 2.04623 R4 2.81349 -0.00000 -0.00002 0.00002 -0.00000 2.81349 R5 2.85272 -0.00000 0.00001 -0.00002 -0.00001 2.85272 R6 2.52239 -0.00001 -0.00000 -0.00002 -0.00002 2.52237 R7 2.85268 0.00000 0.00002 0.00000 0.00002 2.85270 R8 2.04623 -0.00000 -0.00000 0.00000 -0.00000 2.04623 R9 2.04880 0.00000 -0.00000 0.00001 0.00001 2.04881 R10 2.06815 0.00000 0.00000 -0.00000 0.00000 2.06816 R11 2.06698 0.00001 -0.00000 0.00002 0.00002 2.06699 R12 2.06047 -0.00000 -0.00000 -0.00000 -0.00000 2.06047 R13 2.06697 0.00000 -0.00000 0.00002 0.00002 2.06698 R14 2.06049 -0.00000 0.00000 -0.00001 -0.00001 2.06048 R15 2.06814 0.00000 -0.00000 0.00001 0.00001 2.06814 A1 2.11676 -0.00001 -0.00001 -0.00004 -0.00005 2.11671 A2 2.12096 -0.00000 0.00000 -0.00002 -0.00001 2.12094 A3 2.04540 0.00001 0.00000 0.00006 0.00006 2.04546 A4 2.11651 0.00002 0.00005 0.00006 0.00011 2.11662 A5 2.11923 0.00001 0.00001 0.00003 0.00003 2.11926 A6 2.04735 -0.00003 -0.00005 -0.00009 -0.00014 2.04721 A7 2.11649 0.00002 0.00003 0.00005 0.00008 2.11657 A8 2.04727 -0.00002 -0.00005 -0.00004 -0.00009 2.04718 A9 2.11933 0.00000 0.00002 -0.00002 0.00000 2.11933 A10 2.12078 0.00001 -0.00002 0.00012 0.00010 2.12088 A11 2.11673 -0.00000 -0.00000 -0.00001 -0.00001 2.11672 A12 2.04561 -0.00001 0.00002 -0.00011 -0.00009 2.04552 A13 1.93847 0.00000 -0.00000 0.00001 0.00001 1.93848 A14 1.94593 -0.00001 0.00000 -0.00005 -0.00005 1.94588 A15 1.93615 0.00000 -0.00000 0.00004 0.00004 1.93620 A16 1.86582 -0.00000 0.00001 -0.00003 -0.00002 1.86579 A17 1.89166 0.00000 -0.00001 0.00002 0.00001 1.89168 A18 1.88307 0.00000 -0.00000 0.00000 0.00000 1.88307 A19 1.94584 -0.00000 -0.00000 -0.00004 -0.00004 1.94580 A20 1.93617 0.00000 0.00000 0.00003 0.00003 1.93620 A21 1.93842 0.00000 -0.00001 0.00003 0.00003 1.93844 A22 1.88312 0.00000 -0.00001 0.00002 0.00001 1.88312 A23 1.86591 -0.00001 0.00001 -0.00008 -0.00006 1.86585 A24 1.89165 0.00000 0.00000 0.00004 0.00004 1.89169 D1 3.12352 -0.00002 0.00000 -0.00003 -0.00003 3.12349 D2 -0.03384 0.00002 -0.00002 0.00002 0.00000 -0.03384 D3 -0.03100 -0.00002 -0.00001 0.00000 -0.00000 -0.03100 D4 3.09483 0.00002 -0.00002 0.00005 0.00002 3.09486 D5 -0.83776 0.00010 -0.00000 0.00000 0.00000 -0.83776 D6 2.31897 0.00006 0.00002 -0.00003 -0.00001 2.31897 D7 2.31897 0.00006 0.00002 -0.00004 -0.00003 2.31894 D8 -0.80749 0.00003 0.00004 -0.00007 -0.00003 -0.80752 D9 2.19288 -0.00001 0.00013 -0.00017 -0.00003 2.19285 D10 -2.01137 -0.00002 0.00015 -0.00023 -0.00009 -2.01146 D11 0.08782 -0.00002 0.00015 -0.00024 -0.00009 0.08773 D12 -0.96387 0.00002 0.00012 -0.00012 -0.00000 -0.96388 D13 1.11506 0.00002 0.00013 -0.00019 -0.00006 1.11500 D14 -3.06894 0.00002 0.00013 -0.00019 -0.00006 -3.06900 D15 -0.03095 -0.00002 0.00000 0.00001 0.00001 -0.03094 D16 3.12353 -0.00002 0.00000 -0.00001 -0.00000 3.12352 D17 3.09488 0.00002 -0.00002 0.00004 0.00002 3.09490 D18 -0.03383 0.00002 -0.00002 0.00002 0.00000 -0.03383 D19 1.11417 0.00002 0.00014 0.00016 0.00030 1.11447 D20 -3.06980 0.00002 0.00013 0.00017 0.00030 -3.06950 D21 -0.96478 0.00002 0.00013 0.00026 0.00039 -0.96439 D22 -2.01225 -0.00002 0.00017 0.00013 0.00029 -2.01196 D23 0.08695 -0.00002 0.00016 0.00014 0.00029 0.08725 D24 2.19197 -0.00001 0.00016 0.00023 0.00038 2.19236 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-9.167466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4888 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5096 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3348 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5096 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2816 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1927 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2669 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4228 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.3045 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.2659 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.2998 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.4285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5119 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2795 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.2047 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.0663 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.4934 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9334 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9034 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3843 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8918 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.4886 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9345 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.0631 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8946 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.9088 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3834 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.9643 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -1.9387 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.7762 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 177.3208 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -48.0 -DE/DX = 0.0001 ! ! D6 D(1,2,3,13) 132.8673 -DE/DX = 0.0001 ! ! D7 D(9,2,3,4) 132.8672 -DE/DX = 0.0001 ! ! D8 D(9,2,3,13) -46.2655 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 125.6427 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -115.2432 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) 5.0315 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -55.2259 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 63.8882 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) -175.8371 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.7734 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 178.965 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) 177.3233 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -1.9383 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 63.8375 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) -175.8867 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -55.2781 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -115.2937 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) 4.9821 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 125.5908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01843708 RMS(Int)= 0.01031110 Iteration 2 RMS(Cart)= 0.00034513 RMS(Int)= 0.01031043 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.01031043 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01031043 Iteration 1 RMS(Cart)= 0.01124993 RMS(Int)= 0.00629674 Iteration 2 RMS(Cart)= 0.00686831 RMS(Int)= 0.00700507 Iteration 3 RMS(Cart)= 0.00419357 RMS(Int)= 0.00800613 Iteration 4 RMS(Cart)= 0.00256054 RMS(Int)= 0.00875978 Iteration 5 RMS(Cart)= 0.00156345 RMS(Int)= 0.00925956 Iteration 6 RMS(Cart)= 0.00095464 RMS(Int)= 0.00957705 Iteration 7 RMS(Cart)= 0.00058290 RMS(Int)= 0.00977501 Iteration 8 RMS(Cart)= 0.00035592 RMS(Int)= 0.00989732 Iteration 9 RMS(Cart)= 0.00021732 RMS(Int)= 0.00997252 Iteration 10 RMS(Cart)= 0.00013270 RMS(Int)= 0.01001862 Iteration 11 RMS(Cart)= 0.00008102 RMS(Int)= 0.01004684 Iteration 12 RMS(Cart)= 0.00004947 RMS(Int)= 0.01006410 Iteration 13 RMS(Cart)= 0.00003021 RMS(Int)= 0.01007464 Iteration 14 RMS(Cart)= 0.00001844 RMS(Int)= 0.01008108 Iteration 15 RMS(Cart)= 0.00001126 RMS(Int)= 0.01008502 Iteration 16 RMS(Cart)= 0.00000688 RMS(Int)= 0.01008742 Iteration 17 RMS(Cart)= 0.00000420 RMS(Int)= 0.01008889 Iteration 18 RMS(Cart)= 0.00000256 RMS(Int)= 0.01008979 Iteration 19 RMS(Cart)= 0.00000157 RMS(Int)= 0.01009033 Iteration 20 RMS(Cart)= 0.00000096 RMS(Int)= 0.01009067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380381 -0.488915 2.300937 2 6 0 -0.252570 -0.041788 1.744160 3 6 0 1.013628 0.041756 2.522889 4 6 0 1.025442 0.488837 3.780615 5 1 0 0.124722 0.848862 4.261977 6 1 0 1.941829 0.517341 4.359306 7 1 0 -2.310226 -0.517370 1.744129 8 1 0 -1.403725 -0.849065 3.321902 9 6 0 -0.215496 0.427211 0.309725 10 1 0 0.173138 1.447922 0.239463 11 1 0 0.436039 -0.203930 -0.301534 12 1 0 -1.211951 0.407413 -0.132506 13 6 0 2.277069 -0.427149 1.842629 14 1 0 2.528263 0.203789 0.985142 15 1 0 3.121398 -0.406892 2.532256 16 1 0 2.164609 -1.448021 1.464497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334871 0.000000 3 C 2.462144 1.488844 0.000000 4 C 2.988885 2.462118 1.334876 0.000000 5 H 2.810811 2.697222 2.113291 1.082878 0.000000 6 H 4.035655 3.459335 2.111910 1.084187 1.849664 7 H 1.084185 2.111901 3.459349 4.035643 3.759670 8 H 1.082877 2.113321 2.697328 2.810917 2.470394 9 C 2.482171 1.509616 2.560746 3.686571 3.989215 10 H 3.227140 2.159763 2.810295 3.766433 4.067165 11 H 3.186449 2.164564 2.893326 4.182256 4.693711 12 H 2.598734 2.155011 3.483968 4.508334 4.614439 13 C 3.686571 2.560717 1.509606 2.482215 3.480524 14 H 4.181944 2.893000 2.164496 3.186596 4.114702 15 H 4.508465 3.483972 2.155011 2.598800 3.680886 16 H 3.766494 2.810419 2.159720 3.226999 4.154841 6 7 8 9 10 6 H 0.000000 7 H 5.098014 0.000000 8 H 3.759788 1.849631 0.000000 9 C 4.589257 2.708808 3.480515 0.000000 10 H 4.579012 3.506207 4.155007 1.094451 0.000000 11 H 4.950865 3.438743 4.114635 1.093835 1.757956 12 H 5.489516 2.362878 3.680822 1.090359 1.771861 13 C 2.708895 4.589239 3.989299 3.048377 3.242307 14 H 3.439070 4.950465 4.693557 2.834487 2.765956 15 H 2.362986 5.489617 4.614737 4.095148 4.170069 16 H 3.506023 4.579132 4.067150 3.242668 3.721982 11 12 13 14 15 11 H 0.000000 12 H 1.765837 0.000000 13 C 2.834899 4.095230 0.000000 14 H 2.489814 3.908938 1.093830 0.000000 15 H 3.909311 5.151890 1.090362 1.765872 0.000000 16 H 2.766691 4.170637 1.094445 1.757983 1.771865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7604185 3.1137142 2.1513197 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9776337627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.12D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000849 -0.000191 -0.001421 Rot= 1.000000 0.000019 -0.000001 -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) = -234.697007032 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155908 -0.000918544 -0.000487112 2 6 -0.000474314 0.003909358 0.000794037 3 6 -0.000494318 -0.003906088 0.000778642 4 6 0.000504785 0.000914518 -0.000087660 5 1 0.000286599 0.000330693 -0.000064479 6 1 -0.000052654 0.000076071 -0.000056296 7 1 0.000075636 -0.000074461 0.000022827 8 1 -0.000067750 -0.000330034 -0.000278574 9 6 0.000125541 -0.000955658 -0.000226619 10 1 -0.000062356 -0.000063108 0.000080986 11 1 0.000069669 0.000059323 -0.000140794 12 1 0.000046466 -0.000021721 -0.000026629 13 6 0.000143237 0.000962791 -0.000215097 14 1 0.000096329 -0.000062494 -0.000128061 15 1 0.000003312 0.000018648 -0.000054663 16 1 -0.000044273 0.000060706 0.000089494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003909358 RMS 0.000877115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155208 RMS 0.000388415 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00274 0.01408 0.01787 0.02993 Eigenvalues --- 0.03289 0.03603 0.03849 0.05861 0.06148 Eigenvalues --- 0.06449 0.06865 0.10995 0.12668 0.12882 Eigenvalues --- 0.13257 0.14094 0.14423 0.14585 0.15248 Eigenvalues --- 0.15946 0.16207 0.17778 0.18676 0.22194 Eigenvalues --- 0.23264 0.29737 0.31384 0.32774 0.33488 Eigenvalues --- 0.34073 0.34180 0.34386 0.34664 0.34836 Eigenvalues --- 0.35500 0.35553 0.35933 0.36023 0.58326 Eigenvalues --- 0.593861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25340505D-04 EMin= 2.27956835D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116428 RMS(Int)= 0.00013569 Iteration 2 RMS(Cart)= 0.00025988 RMS(Int)= 0.00003129 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003129 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000905 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000990 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.00001046 Iteration 6 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001082 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52254 0.00026 0.00000 0.00076 0.00076 2.52330 R2 2.04881 -0.00007 0.00000 -0.00031 -0.00031 2.04850 R3 2.04634 -0.00015 0.00000 -0.00030 -0.00030 2.04604 R4 2.81351 0.00042 0.00000 -0.00023 -0.00023 2.81328 R5 2.85276 -0.00000 0.00000 0.00048 0.00048 2.85324 R6 2.52255 0.00025 0.00000 0.00077 0.00077 2.52333 R7 2.85274 -0.00000 0.00000 0.00048 0.00048 2.85322 R8 2.04634 -0.00016 0.00000 -0.00032 -0.00032 2.04602 R9 2.04882 -0.00007 0.00000 -0.00036 -0.00036 2.04845 R10 2.06821 -0.00009 0.00000 0.00003 0.00003 2.06825 R11 2.06705 0.00009 0.00000 -0.00018 -0.00018 2.06687 R12 2.06048 -0.00003 0.00000 -0.00018 -0.00018 2.06030 R13 2.06704 0.00009 0.00000 -0.00019 -0.00019 2.06685 R14 2.06049 -0.00003 0.00000 -0.00015 -0.00015 2.06034 R15 2.06820 -0.00008 0.00000 -0.00003 -0.00003 2.06817 A1 2.11670 -0.00009 0.00000 -0.00073 -0.00074 2.11596 A2 2.12101 0.00020 0.00000 0.00192 0.00192 2.12293 A3 2.04541 -0.00011 0.00000 -0.00126 -0.00126 2.04415 A4 2.11668 0.00106 0.00000 0.00396 0.00387 2.12055 A5 2.11898 -0.00057 0.00000 -0.00413 -0.00421 2.11477 A6 2.04730 -0.00047 0.00000 0.00065 0.00056 2.04786 A7 2.11663 0.00106 0.00000 0.00388 0.00379 2.12043 A8 2.04727 -0.00046 0.00000 0.00050 0.00042 2.04769 A9 2.11906 -0.00058 0.00000 -0.00390 -0.00399 2.11507 A10 2.12095 0.00020 0.00000 0.00152 0.00151 2.12246 A11 2.11670 -0.00009 0.00000 -0.00076 -0.00077 2.11593 A12 2.04546 -0.00012 0.00000 -0.00082 -0.00082 2.04464 A13 1.93849 -0.00016 0.00000 0.00119 0.00119 1.93967 A14 1.94589 0.00021 0.00000 0.00050 0.00050 1.94640 A15 1.93617 0.00004 0.00000 -0.00050 -0.00050 1.93567 A16 1.86579 -0.00004 0.00000 -0.00024 -0.00024 1.86556 A17 1.89169 0.00002 0.00000 -0.00088 -0.00088 1.89080 A18 1.88307 -0.00008 0.00000 -0.00013 -0.00013 1.88294 A19 1.94581 0.00022 0.00000 0.00036 0.00036 1.94617 A20 1.93618 0.00004 0.00000 -0.00045 -0.00045 1.93573 A21 1.93845 -0.00016 0.00000 0.00105 0.00105 1.93950 A22 1.88312 -0.00008 0.00000 -0.00015 -0.00015 1.88297 A23 1.86585 -0.00004 0.00000 -0.00005 -0.00005 1.86580 A24 1.89169 0.00001 0.00000 -0.00081 -0.00081 1.89089 D1 3.10398 0.00047 0.00000 0.00996 0.00995 3.11393 D2 -0.01433 -0.00034 0.00000 -0.01524 -0.01522 -0.02955 D3 -0.05052 0.00007 0.00000 0.00361 0.00360 -0.04692 D4 3.11436 -0.00074 0.00000 -0.02159 -0.02158 3.09278 D5 -0.73304 -0.00116 0.00000 0.00000 0.00000 -0.73304 D6 2.38621 -0.00038 0.00000 0.02409 0.02413 2.41034 D7 2.38618 -0.00038 0.00000 0.02414 0.02418 2.41037 D8 -0.77775 0.00039 0.00000 0.04822 0.04831 -0.72943 D9 2.17408 0.00034 0.00000 0.01009 0.01005 2.18413 D10 -2.03021 0.00033 0.00000 0.01091 0.01087 -2.01934 D11 0.06896 0.00040 0.00000 0.01074 0.01071 0.07967 D12 -0.94512 -0.00046 0.00000 -0.01420 -0.01416 -0.95928 D13 1.13378 -0.00047 0.00000 -0.01337 -0.01333 1.12044 D14 -3.05023 -0.00040 0.00000 -0.01354 -0.01350 -3.06373 D15 -0.05045 0.00007 0.00000 0.00363 0.00361 -0.04684 D16 3.10401 0.00047 0.00000 0.01005 0.01004 3.11405 D17 3.11440 -0.00074 0.00000 -0.02152 -0.02150 3.09290 D18 -0.01432 -0.00034 0.00000 -0.01509 -0.01508 -0.02940 D19 1.13325 -0.00047 0.00000 -0.01441 -0.01437 1.11888 D20 -3.05074 -0.00039 0.00000 -0.01466 -0.01463 -3.06536 D21 -0.94563 -0.00046 0.00000 -0.01528 -0.01524 -0.96087 D22 -2.03071 0.00033 0.00000 0.00982 0.00979 -2.02093 D23 0.06849 0.00040 0.00000 0.00957 0.00953 0.07802 D24 2.17359 0.00034 0.00000 0.00895 0.00891 2.18250 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.056391 0.001800 NO RMS Displacement 0.021188 0.001200 NO Predicted change in Energy=-6.299609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391658 -0.473877 2.301269 2 6 0 -0.257171 -0.034179 1.751218 3 6 0 1.009567 0.034164 2.530319 4 6 0 1.030215 0.473713 3.791018 5 1 0 0.135137 0.836921 4.280070 6 1 0 1.950810 0.497976 4.362825 7 1 0 -2.317246 -0.498001 1.737529 8 1 0 -1.424944 -0.837430 3.320584 9 6 0 -0.209354 0.411994 0.309569 10 1 0 0.187358 1.428439 0.223998 11 1 0 0.439495 -0.233771 -0.288969 12 1 0 -1.203949 0.393317 -0.136650 13 6 0 2.274527 -0.411882 1.837066 14 1 0 2.514813 0.233199 0.987141 15 1 0 3.121901 -0.391742 2.522831 16 1 0 2.172285 -1.428842 1.445769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.465047 1.488723 0.000000 4 C 2.997124 2.464975 1.335286 0.000000 5 H 2.822224 2.703297 2.114397 1.082708 0.000000 6 H 4.045566 3.461049 2.111666 1.083996 1.848891 7 H 1.084019 2.111689 3.461128 4.045558 3.776336 8 H 1.082720 2.114667 2.703894 2.822802 2.481515 9 C 2.479814 1.509870 2.561300 3.696055 4.008006 10 H 3.229111 2.160847 2.817650 3.787551 4.099310 11 H 3.181211 2.165073 2.888799 4.182795 4.702673 12 H 2.594361 2.154805 3.484447 4.519350 4.636523 13 C 3.695976 2.561156 1.509861 2.480023 3.479190 14 H 4.181795 2.887767 2.164897 3.181761 4.107398 15 H 4.519740 3.484446 2.154856 2.594698 3.676719 16 H 3.787550 2.817914 2.160683 3.228658 4.161360 6 7 8 9 10 6 H 0.000000 7 H 5.108860 0.000000 8 H 3.776942 1.848642 0.000000 9 C 4.593754 2.703769 3.479214 0.000000 10 H 4.594063 3.503568 4.162034 1.094469 0.000000 11 H 4.945575 3.431637 4.107239 1.093739 1.757740 12 H 5.496247 2.355085 3.676417 1.090266 1.771236 13 C 2.704088 4.593659 4.008491 3.030129 3.216372 14 H 3.432702 4.944343 4.702435 2.812856 2.725442 15 H 2.355553 5.496572 4.637763 4.079433 4.148402 16 H 3.502984 4.594288 4.099361 3.217426 3.687373 11 12 13 14 15 11 H 0.000000 12 H 1.765601 0.000000 13 C 2.814088 4.079668 0.000000 14 H 2.480618 3.888153 1.093728 0.000000 15 H 3.889277 5.138300 1.090285 1.765630 0.000000 16 H 2.727650 4.150093 1.094429 1.757853 1.771273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7665488 3.1235477 2.1414985 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9649132388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.09D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002356 0.003161 0.004003 Rot= 1.000000 -0.000307 0.000002 0.000481 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.697069540 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194637 -0.000783284 -0.000217332 2 6 -0.000254981 0.001538254 0.000180710 3 6 -0.000049857 -0.001542383 0.000294772 4 6 0.000090933 0.000766445 -0.000346393 5 1 0.000006190 -0.000009902 0.000032518 6 1 0.000000644 0.000014687 0.000010234 7 1 0.000011695 -0.000006231 -0.000006843 8 1 0.000015314 0.000019621 0.000014322 9 6 -0.000003286 0.000059389 0.000028087 10 1 -0.000013968 -0.000016919 -0.000003095 11 1 0.000028887 -0.000021994 0.000006618 12 1 -0.000004672 -0.000009045 -0.000002946 13 6 -0.000026162 -0.000009830 0.000054751 14 1 -0.000008717 0.000003537 -0.000032094 15 1 -0.000003632 -0.000002000 -0.000000846 16 1 0.000016974 -0.000000345 -0.000012463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542383 RMS 0.000364028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697554 RMS 0.000141808 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 54 out of 61 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= -6.25D-05 DEPred=-6.30D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 9.6547D-01 2.5114D-01 Trust test= 9.92D-01 RLast= 8.37D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00274 0.01389 0.01787 0.02993 Eigenvalues --- 0.03303 0.03606 0.03849 0.05865 0.06144 Eigenvalues --- 0.06444 0.06866 0.10993 0.12669 0.12885 Eigenvalues --- 0.13272 0.14134 0.14423 0.14587 0.15250 Eigenvalues --- 0.15948 0.16207 0.17799 0.18742 0.22249 Eigenvalues --- 0.23260 0.29741 0.31380 0.32802 0.33478 Eigenvalues --- 0.34074 0.34178 0.34390 0.34664 0.34836 Eigenvalues --- 0.35500 0.35553 0.35933 0.36034 0.58330 Eigenvalues --- 0.594181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.31257848D-07 EMin= 2.28022989D-03 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00137013 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52330 -0.00002 -0.00000 -0.00002 -0.00002 2.52328 R2 2.04850 -0.00001 0.00000 -0.00002 -0.00002 2.04848 R3 2.04604 0.00001 0.00000 0.00001 0.00001 2.04605 R4 2.81328 -0.00001 0.00000 0.00006 0.00006 2.81333 R5 2.85324 -0.00002 -0.00000 -0.00014 -0.00014 2.85310 R6 2.52333 -0.00003 -0.00000 -0.00003 -0.00003 2.52329 R7 2.85322 -0.00002 -0.00000 -0.00011 -0.00011 2.85311 R8 2.04602 0.00001 0.00000 0.00002 0.00002 2.04604 R9 2.04845 0.00001 0.00000 0.00003 0.00003 2.04849 R10 2.06825 -0.00002 -0.00000 -0.00004 -0.00004 2.06821 R11 2.06687 0.00003 0.00000 0.00005 0.00005 2.06692 R12 2.06030 0.00000 0.00000 0.00001 0.00001 2.06032 R13 2.06685 0.00002 0.00000 0.00007 0.00007 2.06691 R14 2.06034 -0.00000 0.00000 -0.00003 -0.00003 2.06031 R15 2.06817 0.00000 0.00000 0.00002 0.00002 2.06819 A1 2.11596 -0.00000 0.00000 0.00002 0.00002 2.11597 A2 2.12293 -0.00002 -0.00000 -0.00017 -0.00017 2.12276 A3 2.04415 0.00002 0.00000 0.00016 0.00016 2.04430 A4 2.12055 -0.00005 -0.00000 -0.00027 -0.00027 2.12028 A5 2.11477 0.00006 0.00000 0.00024 0.00024 2.11501 A6 2.04786 -0.00001 -0.00000 0.00003 0.00003 2.04789 A7 2.12043 -0.00003 -0.00000 -0.00020 -0.00021 2.12022 A8 2.04769 0.00002 -0.00000 0.00018 0.00018 2.04787 A9 2.11507 0.00002 0.00000 0.00002 0.00003 2.11509 A10 2.12246 0.00003 -0.00000 0.00024 0.00023 2.12270 A11 2.11593 0.00000 0.00000 0.00004 0.00004 2.11597 A12 2.04464 -0.00003 0.00000 -0.00027 -0.00027 2.04437 A13 1.93967 0.00001 -0.00000 -0.00000 -0.00000 1.93967 A14 1.94640 -0.00004 -0.00000 -0.00016 -0.00016 1.94623 A15 1.93567 0.00000 0.00000 0.00009 0.00009 1.93576 A16 1.86556 0.00001 0.00000 -0.00001 -0.00001 1.86555 A17 1.89080 -0.00000 0.00000 0.00001 0.00001 1.89081 A18 1.88294 0.00001 0.00000 0.00008 0.00008 1.88301 A19 1.94617 -0.00001 -0.00000 -0.00002 -0.00002 1.94615 A20 1.93573 -0.00000 0.00000 0.00001 0.00001 1.93574 A21 1.93950 0.00003 -0.00000 0.00014 0.00014 1.93964 A22 1.88297 0.00001 0.00000 0.00010 0.00010 1.88307 A23 1.86580 -0.00002 0.00000 -0.00020 -0.00020 1.86559 A24 1.89089 -0.00001 0.00000 -0.00003 -0.00003 1.89086 D1 3.11393 0.00014 -0.00001 0.00041 0.00040 3.11433 D2 -0.02955 -0.00012 0.00001 0.00024 0.00025 -0.02930 D3 -0.04692 0.00015 -0.00000 0.00063 0.00063 -0.04630 D4 3.09278 -0.00012 0.00001 0.00047 0.00048 3.09326 D5 -0.73304 -0.00070 -0.00000 0.00000 0.00000 -0.73304 D6 2.41034 -0.00044 -0.00001 0.00008 0.00007 2.41041 D7 2.41037 -0.00044 -0.00001 0.00016 0.00014 2.41051 D8 -0.72943 -0.00019 -0.00003 0.00024 0.00021 -0.72922 D9 2.18413 0.00013 -0.00001 -0.00304 -0.00304 2.18109 D10 -2.01934 0.00012 -0.00001 -0.00316 -0.00317 -2.02251 D11 0.07967 0.00011 -0.00001 -0.00311 -0.00312 0.07656 D12 -0.95928 -0.00013 0.00001 -0.00319 -0.00319 -0.96246 D13 1.12044 -0.00014 0.00001 -0.00332 -0.00331 1.11713 D14 -3.06373 -0.00014 0.00001 -0.00327 -0.00326 -3.06699 D15 -0.04684 0.00015 -0.00000 0.00048 0.00048 -0.04636 D16 3.11405 0.00014 -0.00001 0.00023 0.00023 3.11427 D17 3.09290 -0.00011 0.00001 0.00040 0.00041 3.09331 D18 -0.02940 -0.00012 0.00001 0.00015 0.00016 -0.02925 D19 1.11888 -0.00014 0.00001 -0.00148 -0.00148 1.11740 D20 -3.06536 -0.00013 0.00001 -0.00137 -0.00136 -3.06672 D21 -0.96087 -0.00013 0.00001 -0.00131 -0.00130 -0.96217 D22 -2.02093 0.00012 -0.00001 -0.00140 -0.00141 -2.02234 D23 0.07802 0.00012 -0.00001 -0.00129 -0.00129 0.07672 D24 2.18250 0.00013 -0.00000 -0.00123 -0.00123 2.18127 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004911 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-1.630598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391670 -0.473326 2.301425 2 6 0 -0.257240 -0.033877 1.751083 3 6 0 1.009577 0.033928 2.530159 4 6 0 1.030151 0.473318 3.790895 5 1 0 0.135135 0.836350 4.280211 6 1 0 1.950694 0.497480 4.362819 7 1 0 -2.317353 -0.497514 1.737860 8 1 0 -1.424688 -0.836392 3.320927 9 6 0 -0.209337 0.412282 0.309509 10 1 0 0.184759 1.429746 0.224207 11 1 0 0.441892 -0.231856 -0.288250 12 1 0 -1.203442 0.390906 -0.137696 13 6 0 2.274468 -0.412283 1.837012 14 1 0 2.514198 0.232037 0.986306 15 1 0 3.122016 -0.391162 2.522509 16 1 0 2.172626 -1.429638 1.446611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335262 0.000000 3 C 2.464876 1.488752 0.000000 4 C 2.996643 2.464843 1.335268 0.000000 5 H 2.821698 2.703284 2.114525 1.082717 0.000000 6 H 4.045146 3.460994 2.111687 1.084012 1.848759 7 H 1.084011 2.111682 3.461016 4.045151 3.775903 8 H 1.082724 2.114563 2.703409 2.821780 2.480190 9 C 2.479908 1.509797 2.561286 3.695957 4.008113 10 H 3.228258 2.160765 2.818874 3.788232 4.099482 11 H 3.182243 2.164915 2.887271 4.181236 4.701702 12 H 2.594540 2.154815 3.484586 4.519907 4.637684 13 C 3.695940 2.561273 1.509803 2.479974 3.479231 14 H 4.181254 2.887294 2.164859 3.182190 4.107913 15 H 4.519845 3.484555 2.154799 2.594615 3.676651 16 H 3.788066 2.818705 2.160736 3.228336 4.161173 6 7 8 9 10 6 H 0.000000 7 H 5.108488 0.000000 8 H 3.775971 1.848727 0.000000 9 C 4.593725 2.704005 3.479210 0.000000 10 H 4.595188 3.502291 4.161175 1.094450 0.000000 11 H 4.943769 3.433529 4.108009 1.093767 1.757740 12 H 5.496778 2.355376 3.676586 1.090273 1.771233 13 C 2.704108 4.593682 4.008195 3.030256 3.218865 14 H 3.433488 4.943781 4.701790 2.812149 2.727927 15 H 2.355508 5.496701 4.637696 4.079314 4.150347 16 H 3.502471 4.594953 4.099471 3.218604 3.690794 11 12 13 14 15 11 H 0.000000 12 H 1.765679 0.000000 13 C 2.812050 4.079269 0.000000 14 H 2.476720 3.887090 1.093764 0.000000 15 H 3.887006 5.137890 1.090272 1.765713 0.000000 16 H 2.727611 4.149969 1.094439 1.757759 1.771252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7664604 3.1238661 2.1415430 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9684622263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.09D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000076 0.000296 -0.000069 Rot= 1.000000 -0.000021 -0.000005 0.000065 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) = -234.697069693 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186318 -0.000773954 -0.000232550 2 6 -0.000224320 0.001491995 0.000210793 3 6 -0.000090378 -0.001494031 0.000300690 4 6 0.000131065 0.000770076 -0.000286406 5 1 0.000002996 -0.000000471 0.000003213 6 1 0.000001295 0.000002877 -0.000000340 7 1 0.000002313 -0.000001129 -0.000000936 8 1 0.000000732 0.000002172 0.000000201 9 6 -0.000006439 0.000008133 -0.000003123 10 1 0.000001324 -0.000002245 0.000000637 11 1 -0.000001446 -0.000003235 0.000002219 12 1 -0.000001361 -0.000001876 0.000001799 13 6 -0.000006465 0.000007537 0.000005357 14 1 0.000000723 -0.000000955 -0.000000219 15 1 0.000003029 -0.000001638 0.000000769 16 1 0.000000615 -0.000003255 -0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494031 RMS 0.000354491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696329 RMS 0.000140506 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 54 out of 61 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= -1.53D-07 DEPred=-1.63D-07 R= 9.37D-01 Trust test= 9.37D-01 RLast= 8.58D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00300 0.01389 0.01787 0.02993 Eigenvalues --- 0.03236 0.03603 0.03849 0.05851 0.06127 Eigenvalues --- 0.06446 0.06851 0.10982 0.12663 0.12885 Eigenvalues --- 0.13333 0.13830 0.14405 0.14592 0.15266 Eigenvalues --- 0.15925 0.16196 0.17736 0.18802 0.22228 Eigenvalues --- 0.23219 0.29732 0.31379 0.33169 0.33508 Eigenvalues --- 0.34079 0.34158 0.34444 0.34666 0.34840 Eigenvalues --- 0.35496 0.35554 0.35937 0.36135 0.58280 Eigenvalues --- 0.592521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.96674983D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89999 0.10001 Iteration 1 RMS(Cart)= 0.00014990 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52328 -0.00000 0.00000 -0.00001 -0.00001 2.52327 R2 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R3 2.04605 -0.00000 -0.00000 -0.00000 -0.00000 2.04605 R4 2.81333 0.00001 -0.00001 0.00004 0.00004 2.81337 R5 2.85310 0.00000 0.00001 -0.00001 0.00000 2.85311 R6 2.52329 -0.00001 0.00000 -0.00002 -0.00002 2.52327 R7 2.85311 -0.00001 0.00001 -0.00003 -0.00001 2.85310 R8 2.04604 -0.00000 -0.00000 0.00000 -0.00000 2.04604 R9 2.04849 0.00000 -0.00000 0.00001 0.00000 2.04849 R10 2.06821 -0.00000 0.00000 -0.00001 -0.00001 2.06821 R11 2.06692 0.00000 -0.00001 0.00001 0.00001 2.06693 R12 2.06032 -0.00000 -0.00000 -0.00000 -0.00000 2.06032 R13 2.06691 -0.00000 -0.00001 0.00001 0.00000 2.06692 R14 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R15 2.06819 0.00000 -0.00000 0.00001 0.00001 2.06820 A1 2.11597 -0.00000 -0.00000 -0.00002 -0.00003 2.11595 A2 2.12276 0.00000 0.00002 -0.00000 0.00002 2.12278 A3 2.04430 0.00000 -0.00002 0.00002 0.00001 2.04431 A4 2.12028 0.00000 0.00003 -0.00001 0.00001 2.12029 A5 2.11501 -0.00001 -0.00002 0.00002 -0.00001 2.11500 A6 2.04789 0.00000 -0.00000 -0.00000 -0.00000 2.04789 A7 2.12022 0.00001 0.00002 0.00001 0.00003 2.12025 A8 2.04787 0.00000 -0.00002 0.00002 0.00000 2.04787 A9 2.11509 -0.00001 -0.00000 -0.00003 -0.00003 2.11506 A10 2.12270 0.00000 -0.00002 0.00006 0.00003 2.12273 A11 2.11597 -0.00000 -0.00000 -0.00000 -0.00001 2.11596 A12 2.04437 -0.00000 0.00003 -0.00005 -0.00002 2.04434 A13 1.93967 -0.00000 0.00000 0.00001 0.00001 1.93968 A14 1.94623 -0.00000 0.00002 -0.00005 -0.00004 1.94620 A15 1.93576 -0.00000 -0.00001 0.00000 -0.00001 1.93576 A16 1.86555 0.00000 0.00000 0.00000 0.00000 1.86555 A17 1.89081 0.00000 -0.00000 0.00003 0.00003 1.89084 A18 1.88301 0.00000 -0.00001 0.00001 0.00000 1.88301 A19 1.94615 0.00000 0.00000 0.00001 0.00001 1.94616 A20 1.93574 0.00000 -0.00000 0.00000 0.00000 1.93574 A21 1.93964 0.00000 -0.00001 0.00002 0.00001 1.93965 A22 1.88307 -0.00000 -0.00001 0.00001 0.00000 1.88307 A23 1.86559 -0.00000 0.00002 -0.00003 -0.00001 1.86559 A24 1.89086 -0.00000 0.00000 -0.00002 -0.00002 1.89084 D1 3.11433 0.00013 -0.00004 0.00007 0.00003 3.11436 D2 -0.02930 -0.00013 -0.00003 0.00007 0.00004 -0.02926 D3 -0.04630 0.00013 -0.00006 0.00008 0.00002 -0.04628 D4 3.09326 -0.00013 -0.00005 0.00008 0.00003 3.09329 D5 -0.73304 -0.00070 -0.00000 0.00000 0.00000 -0.73304 D6 2.41041 -0.00045 -0.00001 0.00001 0.00000 2.41041 D7 2.41051 -0.00045 -0.00001 0.00000 -0.00001 2.41050 D8 -0.72922 -0.00020 -0.00002 0.00001 -0.00001 -0.72923 D9 2.18109 0.00013 0.00030 0.00002 0.00032 2.18141 D10 -2.02251 0.00013 0.00032 -0.00000 0.00031 -2.02219 D11 0.07656 0.00012 0.00031 -0.00003 0.00028 0.07684 D12 -0.96246 -0.00012 0.00032 0.00002 0.00033 -0.96213 D13 1.11713 -0.00012 0.00033 -0.00001 0.00032 1.11746 D14 -3.06699 -0.00012 0.00033 -0.00003 0.00030 -3.06670 D15 -0.04636 0.00013 -0.00005 0.00009 0.00004 -0.04631 D16 3.11427 0.00013 -0.00002 0.00005 0.00003 3.11431 D17 3.09331 -0.00013 -0.00004 0.00008 0.00004 3.09335 D18 -0.02925 -0.00013 -0.00002 0.00005 0.00003 -0.02922 D19 1.11740 -0.00012 0.00015 0.00004 0.00018 1.11759 D20 -3.06672 -0.00012 0.00014 0.00006 0.00019 -3.06653 D21 -0.96217 -0.00012 0.00013 0.00005 0.00018 -0.96199 D22 -2.02234 0.00013 0.00014 0.00004 0.00018 -2.02215 D23 0.07672 0.00013 0.00013 0.00006 0.00019 0.07692 D24 2.18127 0.00012 0.00012 0.00006 0.00018 2.18145 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.541488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,7) 1.084 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4888 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5098 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5098 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0827 -DE/DX = 0.0 ! ! R9 R(4,6) 1.084 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0945 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0903 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0903 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2364 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6253 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4829 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.1813 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.3357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4796 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3344 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.1859 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6215 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.2363 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.1337 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.135 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.511 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.9111 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8879 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.3356 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8886 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5062 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.9095 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.133 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.892 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8907 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.3382 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.4379 -DE/DX = 0.0001 ! ! D2 D(7,1,2,9) -1.6787 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) -2.6525 -DE/DX = 0.0001 ! ! D4 D(8,1,2,9) 177.2309 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -42.0001 -DE/DX = -0.0007 ! ! D6 D(1,2,3,13) 138.1064 -DE/DX = -0.0004 ! ! D7 D(9,2,3,4) 138.1122 -DE/DX = -0.0004 ! ! D8 D(9,2,3,13) -41.7813 -DE/DX = -0.0002 ! ! D9 D(1,2,9,10) 124.967 -DE/DX = 0.0001 ! ! D10 D(1,2,9,11) -115.8811 -DE/DX = 0.0001 ! ! D11 D(1,2,9,12) 4.3863 -DE/DX = 0.0001 ! ! D12 D(3,2,9,10) -55.145 -DE/DX = -0.0001 ! ! D13 D(3,2,9,11) 64.007 -DE/DX = -0.0001 ! ! D14 D(3,2,9,12) -175.7256 -DE/DX = -0.0001 ! ! D15 D(2,3,4,5) -2.6561 -DE/DX = 0.0001 ! ! D16 D(2,3,4,6) 178.4348 -DE/DX = 0.0001 ! ! D17 D(13,3,4,5) 177.2333 -DE/DX = -0.0001 ! ! D18 D(13,3,4,6) -1.6758 -DE/DX = -0.0001 ! ! D19 D(2,3,13,14) 64.0224 -DE/DX = -0.0001 ! ! D20 D(2,3,13,15) -175.7101 -DE/DX = -0.0001 ! ! D21 D(2,3,13,16) -55.1285 -DE/DX = -0.0001 ! ! D22 D(4,3,13,14) -115.8714 -DE/DX = 0.0001 ! ! D23 D(4,3,13,15) 4.396 -DE/DX = 0.0001 ! ! D24 D(4,3,13,16) 124.9776 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01836088 RMS(Int)= 0.01030411 Iteration 2 RMS(Cart)= 0.00034756 RMS(Int)= 0.01030343 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.01030343 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.01030343 Iteration 1 RMS(Cart)= 0.01118797 RMS(Int)= 0.00628313 Iteration 2 RMS(Cart)= 0.00682045 RMS(Int)= 0.00699041 Iteration 3 RMS(Cart)= 0.00415782 RMS(Int)= 0.00798824 Iteration 4 RMS(Cart)= 0.00253458 RMS(Int)= 0.00873804 Iteration 5 RMS(Cart)= 0.00154502 RMS(Int)= 0.00923437 Iteration 6 RMS(Cart)= 0.00094179 RMS(Int)= 0.00954908 Iteration 7 RMS(Cart)= 0.00057408 RMS(Int)= 0.00974498 Iteration 8 RMS(Cart)= 0.00034993 RMS(Int)= 0.00986579 Iteration 9 RMS(Cart)= 0.00021330 RMS(Int)= 0.00993994 Iteration 10 RMS(Cart)= 0.00013002 RMS(Int)= 0.00998532 Iteration 11 RMS(Cart)= 0.00007925 RMS(Int)= 0.01001305 Iteration 12 RMS(Cart)= 0.00004831 RMS(Int)= 0.01002997 Iteration 13 RMS(Cart)= 0.00002945 RMS(Int)= 0.01004030 Iteration 14 RMS(Cart)= 0.00001795 RMS(Int)= 0.01004660 Iteration 15 RMS(Cart)= 0.00001094 RMS(Int)= 0.01005044 Iteration 16 RMS(Cart)= 0.00000667 RMS(Int)= 0.01005278 Iteration 17 RMS(Cart)= 0.00000406 RMS(Int)= 0.01005420 Iteration 18 RMS(Cart)= 0.00000248 RMS(Int)= 0.01005507 Iteration 19 RMS(Cart)= 0.00000151 RMS(Int)= 0.01005560 Iteration 20 RMS(Cart)= 0.00000092 RMS(Int)= 0.01005593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397804 -0.432643 2.314338 2 6 0 -0.254030 -0.041972 1.746603 3 6 0 1.012104 0.042023 2.525265 4 6 0 1.021390 0.432619 3.802181 5 1 0 0.118673 0.760347 4.302280 6 1 0 1.939842 0.451137 4.377673 7 1 0 -2.325725 -0.451190 1.754248 8 1 0 -1.436932 -0.760425 3.345572 9 6 0 -0.206059 0.377860 0.297120 10 1 0 0.204416 1.386979 0.191912 11 1 0 0.431381 -0.287507 -0.292247 12 1 0 -1.202652 0.365127 -0.144858 13 6 0 2.284031 -0.377828 1.828505 14 1 0 2.522459 0.287624 0.993813 15 1 0 3.128056 -0.365256 2.518559 16 1 0 2.192636 -1.386896 1.414624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335352 0.000000 3 C 2.465249 1.488779 0.000000 4 C 2.968981 2.465224 1.335352 0.000000 5 H 2.770350 2.704460 2.114708 1.082776 0.000000 6 H 4.022225 3.461034 2.111750 1.084015 1.848770 7 H 1.084012 2.111738 3.461044 4.022229 3.733011 8 H 1.082781 2.114741 2.704552 2.770413 2.376540 9 C 2.479181 1.509822 2.561511 3.714173 4.036466 10 H 3.222239 2.160819 2.811726 3.822603 4.158743 11 H 3.187674 2.164945 2.895549 4.198932 4.722866 12 H 2.592714 2.154817 3.484120 4.531008 4.656085 13 C 3.714154 2.561495 1.509818 2.479210 3.479049 14 H 4.198932 2.895551 2.164911 3.187657 4.116747 15 H 4.530966 3.484097 2.154803 2.592746 3.674919 16 H 3.822479 2.811620 2.160786 3.222248 4.153377 6 7 8 9 10 6 H 0.000000 7 H 5.088380 0.000000 8 H 3.733057 1.848754 0.000000 9 C 4.610985 2.702504 3.479051 0.000000 10 H 4.626889 3.495908 4.153425 1.094477 0.000000 11 H 4.962782 3.437524 4.116791 1.093799 1.757790 12 H 5.507808 2.352503 3.674895 1.090276 1.771281 13 C 2.702574 4.610938 4.036513 3.019396 3.180846 14 H 3.437541 4.962761 4.722917 2.817506 2.687927 15 H 2.352586 5.507748 4.656096 4.074720 4.126898 16 H 3.495989 4.626714 4.158701 3.180711 3.625249 11 12 13 14 15 11 H 0.000000 12 H 1.765706 0.000000 13 C 2.817456 4.074690 0.000000 14 H 2.521375 3.896028 1.093794 0.000000 15 H 3.895989 5.136368 1.090280 1.765743 0.000000 16 H 2.687766 4.126688 1.094472 1.757806 1.771280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7699153 3.1605522 2.1217593 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0403821967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.53D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000759 -0.000160 -0.001248 Rot= 1.000000 0.000015 0.000000 -0.000028 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) = -234.696712769 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033053 -0.001842557 -0.000688452 2 6 -0.000876295 0.005676828 0.000826067 3 6 -0.000339621 -0.005675243 0.001152467 4 6 0.000602663 0.001840520 -0.000342176 5 1 0.000320336 0.000316065 0.000005587 6 1 -0.000069310 0.000097508 -0.000059521 7 1 0.000083772 -0.000095496 0.000037744 8 1 -0.000144390 -0.000315603 -0.000287390 9 6 0.000173053 -0.000902363 -0.000203797 10 1 -0.000073784 -0.000068900 0.000073098 11 1 0.000078860 0.000062036 -0.000147744 12 1 0.000047759 -0.000031820 -0.000021774 13 6 0.000098863 0.000906234 -0.000244723 14 1 0.000098626 -0.000064593 -0.000139464 15 1 -0.000000979 0.000029965 -0.000055152 16 1 -0.000032605 0.000067419 0.000095231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676828 RMS 0.001269738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955590 RMS 0.000529488 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00300 0.01391 0.01790 0.02993 Eigenvalues --- 0.03236 0.03603 0.03849 0.05851 0.06127 Eigenvalues --- 0.06446 0.06851 0.10982 0.12663 0.12885 Eigenvalues --- 0.13334 0.13830 0.14402 0.14591 0.15265 Eigenvalues --- 0.15925 0.16196 0.17723 0.18802 0.22216 Eigenvalues --- 0.23206 0.29729 0.31369 0.33159 0.33508 Eigenvalues --- 0.34079 0.34158 0.34440 0.34666 0.34840 Eigenvalues --- 0.35496 0.35553 0.35937 0.36131 0.58279 Eigenvalues --- 0.592491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27259733D-04 EMin= 2.30191903D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02052989 RMS(Int)= 0.00012213 Iteration 2 RMS(Cart)= 0.00026215 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003014 Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000877 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000959 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001013 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001048 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52345 0.00028 0.00000 0.00065 0.00065 2.52410 R2 2.04849 -0.00009 0.00000 -0.00036 -0.00036 2.04812 R3 2.04616 -0.00017 0.00000 -0.00034 -0.00034 2.04582 R4 2.81338 0.00065 0.00000 0.00074 0.00074 2.81412 R5 2.85315 0.00004 0.00000 0.00052 0.00052 2.85367 R6 2.52345 0.00029 0.00000 0.00063 0.00063 2.52407 R7 2.85314 0.00003 0.00000 0.00054 0.00054 2.85368 R8 2.04615 -0.00017 0.00000 -0.00031 -0.00031 2.04584 R9 2.04849 -0.00009 0.00000 -0.00036 -0.00036 2.04813 R10 2.06826 -0.00010 0.00000 -0.00003 -0.00003 2.06823 R11 2.06698 0.00009 0.00000 -0.00015 -0.00015 2.06683 R12 2.06032 -0.00004 0.00000 -0.00017 -0.00017 2.06015 R13 2.06697 0.00009 0.00000 -0.00017 -0.00017 2.06680 R14 2.06033 -0.00003 0.00000 -0.00016 -0.00016 2.06017 R15 2.06825 -0.00010 0.00000 -0.00004 -0.00004 2.06822 A1 2.11593 -0.00012 0.00000 -0.00104 -0.00104 2.11489 A2 2.12285 0.00028 0.00000 0.00247 0.00246 2.12531 A3 2.04426 -0.00016 0.00000 -0.00152 -0.00153 2.04273 A4 2.12067 0.00125 0.00000 0.00475 0.00467 2.12534 A5 2.11383 -0.00055 0.00000 -0.00386 -0.00395 2.10988 A6 2.04813 -0.00067 0.00000 -0.00014 -0.00022 2.04790 A7 2.12064 0.00126 0.00000 0.00471 0.00463 2.12527 A8 2.04811 -0.00067 0.00000 -0.00016 -0.00024 2.04787 A9 2.11387 -0.00055 0.00000 -0.00382 -0.00390 2.10998 A10 2.12280 0.00029 0.00000 0.00251 0.00251 2.12531 A11 2.11595 -0.00012 0.00000 -0.00098 -0.00099 2.11496 A12 2.04429 -0.00017 0.00000 -0.00162 -0.00163 2.04266 A13 1.93969 -0.00014 0.00000 0.00109 0.00109 1.94077 A14 1.94621 0.00022 0.00000 0.00057 0.00057 1.94678 A15 1.93573 0.00003 0.00000 -0.00046 -0.00046 1.93527 A16 1.86555 -0.00005 0.00000 -0.00033 -0.00033 1.86522 A17 1.89085 0.00001 0.00000 -0.00085 -0.00085 1.89000 A18 1.88301 -0.00008 0.00000 -0.00008 -0.00008 1.88293 A19 1.94617 0.00023 0.00000 0.00058 0.00058 1.94675 A20 1.93572 0.00003 0.00000 -0.00044 -0.00044 1.93528 A21 1.93965 -0.00014 0.00000 0.00105 0.00105 1.94070 A22 1.88307 -0.00008 0.00000 -0.00007 -0.00007 1.88300 A23 1.86559 -0.00005 0.00000 -0.00035 -0.00035 1.86523 A24 1.89085 0.00001 0.00000 -0.00083 -0.00083 1.89001 D1 3.09483 0.00063 0.00000 0.01069 0.01068 3.10551 D2 -0.00974 -0.00047 0.00000 -0.01358 -0.01357 -0.02331 D3 -0.06581 0.00024 0.00000 0.00479 0.00478 -0.06102 D4 3.11281 -0.00086 0.00000 -0.01948 -0.01947 3.09334 D5 -0.62832 -0.00196 0.00000 0.00000 0.00000 -0.62832 D6 2.47750 -0.00090 0.00000 0.02321 0.02325 2.50075 D7 2.47759 -0.00090 0.00000 0.02330 0.02335 2.50094 D8 -0.69978 0.00016 0.00000 0.04651 0.04660 -0.65318 D9 2.16267 0.00048 0.00000 0.00456 0.00452 2.16718 D10 -2.04092 0.00047 0.00000 0.00524 0.00521 -2.03572 D11 0.05810 0.00054 0.00000 0.00521 0.00517 0.06328 D12 -0.94339 -0.00062 0.00000 -0.01884 -0.01880 -0.96219 D13 1.13621 -0.00062 0.00000 -0.01815 -0.01811 1.11810 D14 -3.04796 -0.00055 0.00000 -0.01818 -0.01814 -3.06610 D15 -0.06584 0.00024 0.00000 0.00483 0.00483 -0.06101 D16 3.09478 0.00063 0.00000 0.01078 0.01077 3.10555 D17 3.11286 -0.00085 0.00000 -0.01933 -0.01932 3.09354 D18 -0.00970 -0.00046 0.00000 -0.01338 -0.01338 -0.02308 D19 1.13634 -0.00062 0.00000 -0.01786 -0.01782 1.11852 D20 -3.04779 -0.00055 0.00000 -0.01786 -0.01782 -3.06560 D21 -0.94326 -0.00061 0.00000 -0.01850 -0.01846 -0.96172 D22 -2.04088 0.00047 0.00000 0.00544 0.00540 -2.03548 D23 0.05818 0.00054 0.00000 0.00544 0.00540 0.06358 D24 2.16271 0.00048 0.00000 0.00480 0.00476 2.16747 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.047081 0.001800 NO RMS Displacement 0.020548 0.001200 NO Predicted change in Energy=-6.381710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409173 -0.417146 2.313501 2 6 0 -0.258750 -0.034201 1.753179 3 6 0 1.008399 0.034315 2.532452 4 6 0 1.027274 0.417151 3.811955 5 1 0 0.130891 0.747197 4.321477 6 1 0 1.950404 0.431895 4.379661 7 1 0 -2.332233 -0.431807 1.745687 8 1 0 -1.459521 -0.747312 3.343298 9 6 0 -0.200096 0.363749 0.297641 10 1 0 0.214053 1.369835 0.178813 11 1 0 0.438353 -0.312335 -0.278130 12 1 0 -1.194045 0.347881 -0.149927 13 6 0 2.280881 -0.363743 1.823404 14 1 0 2.506884 0.312538 0.994093 15 1 0 3.128688 -0.348356 2.508610 16 1 0 2.199776 -1.369661 1.399874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335694 0.000000 3 C 2.469091 1.489170 0.000000 4 C 2.979545 2.469035 1.335682 0.000000 5 H 2.785581 2.712666 2.116325 1.082611 0.000000 6 H 4.034432 3.463526 2.111309 1.083825 1.847547 7 H 1.083821 2.111273 3.463537 4.034412 3.753895 8 H 1.082601 2.116330 2.712755 2.785635 2.391611 9 C 2.476965 1.510098 2.561907 3.722860 4.055594 10 H 3.222586 2.161825 2.820322 3.843001 4.190019 11 H 3.184477 2.165533 2.888683 4.196162 4.730067 12 H 2.588441 2.154664 3.484859 4.542639 4.680638 13 C 3.722841 2.561885 1.510102 2.477026 3.478076 14 H 4.196282 2.888802 2.165506 3.184421 4.111661 15 H 4.542575 3.484840 2.154677 2.588561 3.670628 16 H 3.842722 2.820041 2.161772 3.222668 4.158983 6 7 8 9 10 6 H 0.000000 7 H 5.101449 0.000000 8 H 3.753954 1.847574 0.000000 9 C 4.614345 2.697361 3.478021 0.000000 10 H 4.641311 3.490642 4.158981 1.094462 0.000000 11 H 4.953302 3.433111 4.111675 1.093718 1.757498 12 H 5.514689 2.344512 3.670497 1.090186 1.770650 13 C 2.697536 4.614270 4.055589 3.002073 3.159390 14 H 3.433073 4.953382 4.730160 2.795605 2.653230 15 H 2.344776 5.514587 4.680548 4.059099 4.107947 16 H 3.490977 4.640933 4.189829 3.158958 3.597071 11 12 13 14 15 11 H 0.000000 12 H 1.765515 0.000000 13 C 2.795353 4.059010 0.000000 14 H 2.507556 3.873875 1.093705 0.000000 15 H 3.873645 5.122362 1.090194 1.765555 0.000000 16 H 2.652593 4.107294 1.094453 1.757489 1.770660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7758573 3.1674560 2.1127702 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0089978354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.27D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002283 0.003729 0.003725 Rot= 1.000000 -0.000357 -0.000001 0.000584 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696776446 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403938 -0.001683317 -0.000411373 2 6 -0.000451056 0.003363223 0.000355912 3 6 -0.000116726 -0.003372594 0.000555005 4 6 0.000187425 0.001692028 -0.000524035 5 1 -0.000019998 -0.000018162 0.000001375 6 1 0.000003001 0.000010609 -0.000003710 7 1 -0.000002059 -0.000015767 0.000002530 8 1 0.000003043 0.000018391 0.000025335 9 6 0.000013878 0.000015041 -0.000003348 10 1 -0.000014902 -0.000008674 -0.000000818 11 1 0.000006842 -0.000004108 0.000003784 12 1 -0.000006010 -0.000003485 0.000000073 13 6 -0.000014029 -0.000006081 -0.000003790 14 1 -0.000002848 0.000005857 -0.000009267 15 1 0.000000689 0.000002740 0.000001559 16 1 0.000008813 0.000004300 0.000010768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372594 RMS 0.000786337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483213 RMS 0.000300018 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 55 out of 61 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= -6.37D-05 DEPred=-6.38D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 9.6547D-01 2.4904D-01 Trust test= 9.98D-01 RLast= 8.30D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00299 0.01343 0.01788 0.02993 Eigenvalues --- 0.03250 0.03605 0.03848 0.05853 0.06123 Eigenvalues --- 0.06440 0.06851 0.10985 0.12664 0.12885 Eigenvalues --- 0.13372 0.13843 0.14403 0.14595 0.15268 Eigenvalues --- 0.15926 0.16196 0.17748 0.18917 0.22487 Eigenvalues --- 0.23275 0.29739 0.31470 0.33188 0.33510 Eigenvalues --- 0.34079 0.34158 0.34446 0.34666 0.34840 Eigenvalues --- 0.35496 0.35553 0.35938 0.36193 0.58282 Eigenvalues --- 0.592951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16487122D-07 EMin= 2.30188786D-03 Quartic linear search produced a step of 0.00480. Iteration 1 RMS(Cart)= 0.00103302 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52410 -0.00003 0.00000 -0.00002 -0.00002 2.52408 R2 2.04812 0.00000 -0.00000 0.00001 0.00001 2.04813 R3 2.04582 0.00002 -0.00000 0.00004 0.00003 2.04585 R4 2.81412 -0.00002 0.00000 0.00005 0.00005 2.81418 R5 2.85367 0.00000 0.00000 -0.00009 -0.00008 2.85359 R6 2.52407 -0.00002 0.00000 -0.00001 -0.00000 2.52407 R7 2.85368 -0.00001 0.00000 -0.00013 -0.00013 2.85355 R8 2.04584 0.00001 -0.00000 0.00002 0.00002 2.04586 R9 2.04813 0.00000 -0.00000 0.00001 0.00001 2.04815 R10 2.06823 -0.00001 -0.00000 -0.00003 -0.00003 2.06820 R11 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 R12 2.06015 0.00001 -0.00000 0.00002 0.00002 2.06017 R13 2.06680 0.00001 -0.00000 0.00002 0.00001 2.06682 R14 2.06017 0.00000 -0.00000 0.00001 0.00001 2.06018 R15 2.06822 -0.00001 -0.00000 0.00001 0.00001 2.06822 A1 2.11489 0.00002 -0.00001 0.00014 0.00013 2.11502 A2 2.12531 -0.00002 0.00001 -0.00016 -0.00014 2.12517 A3 2.04273 0.00000 -0.00001 0.00003 0.00002 2.04275 A4 2.12534 -0.00012 0.00002 -0.00058 -0.00056 2.12478 A5 2.10988 0.00007 -0.00002 0.00024 0.00022 2.11010 A6 2.04790 0.00006 -0.00000 0.00034 0.00034 2.04824 A7 2.12527 -0.00011 0.00002 -0.00048 -0.00046 2.12481 A8 2.04787 0.00006 -0.00000 0.00036 0.00036 2.04823 A9 2.10998 0.00006 -0.00002 0.00013 0.00011 2.11008 A10 2.12531 -0.00002 0.00001 -0.00008 -0.00007 2.12523 A11 2.11496 0.00001 -0.00000 0.00009 0.00008 2.11504 A12 2.04266 0.00001 -0.00001 0.00000 -0.00000 2.04266 A13 1.94077 0.00001 0.00001 0.00001 0.00001 1.94078 A14 1.94678 -0.00001 0.00000 -0.00004 -0.00004 1.94674 A15 1.93527 -0.00000 -0.00000 -0.00004 -0.00005 1.93523 A16 1.86522 0.00000 -0.00000 0.00005 0.00005 1.86527 A17 1.89000 -0.00000 -0.00000 -0.00001 -0.00001 1.88998 A18 1.88293 0.00001 -0.00000 0.00004 0.00004 1.88297 A19 1.94675 -0.00000 0.00000 0.00006 0.00006 1.94681 A20 1.93528 -0.00001 -0.00000 -0.00006 -0.00007 1.93521 A21 1.94070 0.00001 0.00001 0.00007 0.00008 1.94078 A22 1.88300 0.00000 -0.00000 0.00004 0.00004 1.88304 A23 1.86523 0.00000 -0.00000 0.00000 0.00000 1.86524 A24 1.89001 -0.00000 -0.00000 -0.00012 -0.00012 1.88989 D1 3.10551 0.00029 0.00005 0.00058 0.00064 3.10615 D2 -0.02331 -0.00027 -0.00007 0.00002 -0.00004 -0.02336 D3 -0.06102 0.00030 0.00002 0.00092 0.00095 -0.06008 D4 3.09334 -0.00026 -0.00009 0.00036 0.00027 3.09360 D5 -0.62832 -0.00148 0.00000 0.00000 0.00000 -0.62832 D6 2.50075 -0.00094 0.00011 0.00054 0.00065 2.50140 D7 2.50094 -0.00094 0.00011 0.00054 0.00066 2.50159 D8 -0.65318 -0.00039 0.00022 0.00108 0.00131 -0.65187 D9 2.16718 0.00026 0.00002 -0.00145 -0.00143 2.16575 D10 -2.03572 0.00027 0.00003 -0.00141 -0.00139 -2.03711 D11 0.06328 0.00026 0.00002 -0.00142 -0.00139 0.06189 D12 -0.96219 -0.00028 -0.00009 -0.00199 -0.00208 -0.96426 D13 1.11810 -0.00027 -0.00009 -0.00195 -0.00203 1.11606 D14 -3.06610 -0.00027 -0.00009 -0.00195 -0.00204 -3.06813 D15 -0.06101 0.00030 0.00002 0.00084 0.00086 -0.06015 D16 3.10555 0.00029 0.00005 0.00047 0.00052 3.10608 D17 3.09354 -0.00026 -0.00009 0.00028 0.00018 3.09373 D18 -0.02308 -0.00027 -0.00006 -0.00009 -0.00015 -0.02323 D19 1.11852 -0.00027 -0.00009 -0.00182 -0.00190 1.11661 D20 -3.06560 -0.00027 -0.00009 -0.00177 -0.00186 -3.06746 D21 -0.96172 -0.00028 -0.00009 -0.00191 -0.00200 -0.96372 D22 -2.03548 0.00027 0.00003 -0.00129 -0.00126 -2.03674 D23 0.06358 0.00026 0.00003 -0.00124 -0.00122 0.06237 D24 2.16747 0.00026 0.00002 -0.00138 -0.00136 2.16611 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002771 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-1.972825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409007 -0.416299 2.313795 2 6 0 -0.258722 -0.033706 1.752972 3 6 0 1.008480 0.033844 2.532297 4 6 0 1.026944 0.416306 3.811916 5 1 0 0.130276 0.745833 4.321298 6 1 0 1.949866 0.430988 4.379974 7 1 0 -2.332332 -0.431046 1.746407 8 1 0 -1.458957 -0.745846 3.343828 9 6 0 -0.200153 0.363768 0.297346 10 1 0 0.212822 1.370285 0.178250 11 1 0 0.439230 -0.311814 -0.277979 12 1 0 -1.193995 0.346577 -0.150432 13 6 0 2.281089 -0.363726 1.823348 14 1 0 2.506465 0.312076 0.993466 15 1 0 3.128962 -0.347177 2.508456 16 1 0 2.200817 -1.370063 1.400644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335685 0.000000 3 C 2.468727 1.489198 0.000000 4 C 2.978499 2.468745 1.335681 0.000000 5 H 2.783884 2.712066 2.116293 1.082622 0.000000 6 H 4.033488 3.463372 2.111361 1.083832 1.847560 7 H 1.083824 2.111345 3.463346 4.033493 3.752272 8 H 1.082619 2.116254 2.711963 2.783776 2.388769 9 C 2.477075 1.510054 2.562156 3.723000 4.055533 10 H 3.222230 2.161780 2.821468 3.844008 4.190656 11 H 3.184994 2.165465 2.888109 4.195570 4.729420 12 H 2.588556 2.154599 3.485072 4.542866 4.680755 13 C 3.722917 2.562129 1.510035 2.477041 3.478055 14 H 4.195798 2.888369 2.165496 3.184887 4.112041 15 H 4.542669 3.485029 2.154575 2.588512 3.670584 16 H 3.843741 2.821226 2.161773 3.222317 4.158651 6 7 8 9 10 6 H 0.000000 7 H 5.100588 0.000000 8 H 3.752149 1.847602 0.000000 9 C 4.614645 2.697721 3.478057 0.000000 10 H 4.642638 3.490232 4.158574 1.094444 0.000000 11 H 4.952808 3.434226 4.112053 1.093718 1.757516 12 H 5.515031 2.344889 3.670619 1.090194 1.770634 13 C 2.697706 4.614554 4.055345 3.002414 3.160834 14 H 3.434004 4.953091 4.729479 2.795181 2.654276 15 H 2.344864 5.514842 4.680362 4.059243 4.108943 16 H 3.490440 4.642278 4.190413 3.160394 3.599427 11 12 13 14 15 11 H 0.000000 12 H 1.765551 0.000000 13 C 2.794766 4.059132 0.000000 14 H 2.505848 3.873383 1.093713 0.000000 15 H 3.873000 5.122396 1.090200 1.765591 0.000000 16 H 2.653461 4.108216 1.094457 1.757500 1.770592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7756920 3.1680806 2.1126231 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0120504771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 9.26D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000024 0.000394 -0.000095 Rot= 1.000000 -0.000037 0.000000 0.000060 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) = -234.696776629 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355737 -0.001669370 -0.000429936 2 6 -0.000419935 0.003235944 0.000386292 3 6 -0.000151169 -0.003235757 0.000546523 4 6 0.000224261 0.001675190 -0.000494298 5 1 0.000001312 -0.000000402 -0.000003385 6 1 -0.000000176 -0.000000711 -0.000004828 7 1 -0.000001386 -0.000000827 0.000003327 8 1 -0.000006364 -0.000001226 -0.000001851 9 6 0.000000028 -0.000003334 0.000003009 10 1 -0.000001681 0.000002472 -0.000001352 11 1 -0.000000117 0.000000929 0.000000940 12 1 -0.000000641 0.000002069 0.000000099 13 6 0.000007105 -0.000015421 -0.000005802 14 1 -0.000003489 0.000002955 0.000001254 15 1 0.000000580 0.000003118 -0.000002409 16 1 -0.000004069 0.000004371 0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235944 RMS 0.000760868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479323 RMS 0.000298075 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 55 out of 61 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= -1.83D-07 DEPred=-1.97D-07 R= 9.26D-01 Trust test= 9.26D-01 RLast= 6.36D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00279 0.01395 0.01788 0.02993 Eigenvalues --- 0.03243 0.03606 0.03848 0.05853 0.06123 Eigenvalues --- 0.06442 0.06863 0.10988 0.12664 0.12875 Eigenvalues --- 0.13451 0.13908 0.14451 0.14584 0.15232 Eigenvalues --- 0.15944 0.16198 0.17823 0.18892 0.23099 Eigenvalues --- 0.23980 0.29823 0.31739 0.33316 0.33552 Eigenvalues --- 0.34085 0.34156 0.34488 0.34665 0.34838 Eigenvalues --- 0.35496 0.35549 0.35937 0.36464 0.58292 Eigenvalues --- 0.593311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.16482315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04208 -0.04208 Iteration 1 RMS(Cart)= 0.00019262 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52408 -0.00000 -0.00000 -0.00001 -0.00001 2.52407 R2 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R3 2.04585 -0.00000 0.00000 -0.00000 -0.00000 2.04585 R4 2.81418 0.00001 0.00000 0.00004 0.00004 2.81422 R5 2.85359 -0.00000 -0.00000 0.00001 0.00001 2.85359 R6 2.52407 0.00000 -0.00000 -0.00001 -0.00001 2.52407 R7 2.85355 0.00000 -0.00001 0.00002 0.00002 2.85357 R8 2.04586 -0.00000 0.00000 -0.00001 -0.00000 2.04586 R9 2.04815 -0.00000 0.00000 -0.00001 -0.00001 2.04814 R10 2.06820 0.00000 -0.00000 0.00001 0.00001 2.06821 R11 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 R12 2.06017 0.00000 0.00000 -0.00000 -0.00000 2.06017 R13 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06681 R14 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 R15 2.06822 -0.00000 0.00000 -0.00001 -0.00001 2.06821 A1 2.11502 -0.00000 0.00001 -0.00002 -0.00001 2.11501 A2 2.12517 0.00001 -0.00001 0.00007 0.00006 2.12523 A3 2.04275 -0.00001 0.00000 -0.00005 -0.00005 2.04270 A4 2.12478 0.00002 -0.00002 0.00011 0.00008 2.12486 A5 2.11010 0.00000 0.00001 -0.00004 -0.00003 2.11007 A6 2.04824 -0.00001 0.00001 -0.00007 -0.00006 2.04819 A7 2.12481 0.00001 -0.00002 0.00006 0.00004 2.12485 A8 2.04823 -0.00002 0.00001 -0.00008 -0.00007 2.04816 A9 2.11008 0.00001 0.00000 0.00002 0.00002 2.11011 A10 2.12523 -0.00000 -0.00000 -0.00001 -0.00001 2.12523 A11 2.11504 -0.00000 0.00000 -0.00003 -0.00002 2.11502 A12 2.04266 0.00000 -0.00000 0.00003 0.00003 2.04269 A13 1.94078 0.00000 0.00000 -0.00002 -0.00002 1.94077 A14 1.94674 -0.00000 -0.00000 0.00002 0.00002 1.94676 A15 1.93523 0.00000 -0.00000 0.00001 0.00001 1.93524 A16 1.86527 -0.00000 0.00000 -0.00001 -0.00000 1.86527 A17 1.88998 -0.00000 -0.00000 -0.00002 -0.00002 1.88996 A18 1.88297 0.00000 0.00000 0.00001 0.00001 1.88299 A19 1.94681 -0.00001 0.00000 -0.00004 -0.00003 1.94678 A20 1.93521 0.00000 -0.00000 0.00003 0.00003 1.93524 A21 1.94078 -0.00000 0.00000 -0.00005 -0.00004 1.94074 A22 1.88304 0.00000 0.00000 -0.00001 -0.00001 1.88303 A23 1.86524 0.00000 0.00000 0.00002 0.00002 1.86526 A24 1.88989 0.00000 -0.00001 0.00004 0.00004 1.88993 D1 3.10615 0.00027 0.00003 -0.00008 -0.00006 3.10609 D2 -0.02336 -0.00028 -0.00000 0.00012 0.00012 -0.02324 D3 -0.06008 0.00027 0.00004 -0.00012 -0.00008 -0.06016 D4 3.09360 -0.00028 0.00001 0.00008 0.00009 3.09369 D5 -0.62832 -0.00148 0.00000 0.00000 0.00000 -0.62832 D6 2.50140 -0.00095 0.00003 -0.00017 -0.00014 2.50126 D7 2.50159 -0.00095 0.00003 -0.00019 -0.00017 2.50143 D8 -0.65187 -0.00042 0.00006 -0.00036 -0.00030 -0.65217 D9 2.16575 0.00026 -0.00006 -0.00017 -0.00023 2.16553 D10 -2.03711 0.00026 -0.00006 -0.00017 -0.00023 -2.03733 D11 0.06189 0.00026 -0.00006 -0.00013 -0.00019 0.06169 D12 -0.96426 -0.00026 -0.00009 0.00002 -0.00006 -0.96433 D13 1.11606 -0.00026 -0.00009 0.00002 -0.00007 1.11600 D14 -3.06813 -0.00026 -0.00009 0.00006 -0.00003 -3.06816 D15 -0.06015 0.00027 0.00004 -0.00009 -0.00006 -0.06021 D16 3.10608 0.00028 0.00002 -0.00005 -0.00002 3.10605 D17 3.09373 -0.00028 0.00001 0.00008 0.00008 3.09381 D18 -0.02323 -0.00028 -0.00001 0.00012 0.00012 -0.02311 D19 1.11661 -0.00026 -0.00008 -0.00001 -0.00009 1.11652 D20 -3.06746 -0.00027 -0.00008 -0.00003 -0.00011 -3.06757 D21 -0.96372 -0.00026 -0.00008 0.00002 -0.00007 -0.96379 D22 -2.03674 0.00026 -0.00005 -0.00017 -0.00023 -2.03697 D23 0.06237 0.00026 -0.00005 -0.00019 -0.00024 0.06212 D24 2.16611 0.00026 -0.00006 -0.00015 -0.00020 2.16591 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-5.078486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3357 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0826 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4892 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5101 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3357 -DE/DX = 0.0 ! ! R7 R(3,13) 1.51 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0937 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0937 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.1817 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.763 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.0411 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7409 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.3556 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.7427 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3548 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.8989 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.767 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.1829 -DE/DX = 0.0 ! ! A12 A(5,4,6) 117.0359 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.1988 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5401 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.8804 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8721 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2881 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8865 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5443 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8795 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.1987 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8901 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8702 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.283 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.9691 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) -1.3383 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -3.4422 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) 177.2504 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) -36.0001 -DE/DX = -0.0015 ! ! D6 D(1,2,3,13) 143.3198 -DE/DX = -0.0009 ! ! D7 D(9,2,3,4) 143.3308 -DE/DX = -0.0009 ! ! D8 D(9,2,3,13) -37.3494 -DE/DX = -0.0004 ! ! D9 D(1,2,9,10) 124.0886 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -116.7176 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) 3.5458 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -55.2482 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 63.9456 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) -175.791 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -3.4466 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 177.965 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) 177.2574 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) -1.331 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 63.9773 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) -175.7526 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -55.217 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -116.6968 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) 3.5733 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 124.109 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01827719 RMS(Int)= 0.01029554 Iteration 2 RMS(Cart)= 0.00034985 RMS(Int)= 0.01029486 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.01029486 Iteration 1 RMS(Cart)= 0.01111858 RMS(Int)= 0.00626673 Iteration 2 RMS(Cart)= 0.00676624 RMS(Int)= 0.00697276 Iteration 3 RMS(Cart)= 0.00411709 RMS(Int)= 0.00796673 Iteration 4 RMS(Cart)= 0.00250491 RMS(Int)= 0.00871193 Iteration 5 RMS(Cart)= 0.00152393 RMS(Int)= 0.00920415 Iteration 6 RMS(Cart)= 0.00092709 RMS(Int)= 0.00951560 Iteration 7 RMS(Cart)= 0.00056398 RMS(Int)= 0.00970906 Iteration 8 RMS(Cart)= 0.00034309 RMS(Int)= 0.00982812 Iteration 9 RMS(Cart)= 0.00020871 RMS(Int)= 0.00990104 Iteration 10 RMS(Cart)= 0.00012696 RMS(Int)= 0.00994558 Iteration 11 RMS(Cart)= 0.00007723 RMS(Int)= 0.00997273 Iteration 12 RMS(Cart)= 0.00004698 RMS(Int)= 0.00998928 Iteration 13 RMS(Cart)= 0.00002858 RMS(Int)= 0.00999935 Iteration 14 RMS(Cart)= 0.00001739 RMS(Int)= 0.01000548 Iteration 15 RMS(Cart)= 0.00001058 RMS(Int)= 0.01000921 Iteration 16 RMS(Cart)= 0.00000643 RMS(Int)= 0.01001148 Iteration 17 RMS(Cart)= 0.00000391 RMS(Int)= 0.01001286 Iteration 18 RMS(Cart)= 0.00000238 RMS(Int)= 0.01001370 Iteration 19 RMS(Cart)= 0.00000145 RMS(Int)= 0.01001421 Iteration 20 RMS(Cart)= 0.00000088 RMS(Int)= 0.01001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414695 -0.375574 2.324310 2 6 0 -0.255992 -0.042197 1.749374 3 6 0 1.010498 0.042308 2.528259 4 6 0 1.020129 0.375584 3.821748 5 1 0 0.116881 0.669146 4.341518 6 1 0 1.941802 0.385012 4.391936 7 1 0 -2.339354 -0.385032 1.758984 8 1 0 -1.471055 -0.669176 3.364893 9 6 0 -0.197667 0.328751 0.286727 10 1 0 0.230544 1.326416 0.148233 11 1 0 0.428460 -0.366815 -0.279337 12 1 0 -1.193653 0.319438 -0.156508 13 6 0 2.289479 -0.328732 1.816336 14 1 0 2.512494 0.367073 1.002467 15 1 0 3.134304 -0.320000 2.505348 16 1 0 2.219613 -1.326201 1.371300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335770 0.000000 3 C 2.469369 1.489229 0.000000 4 C 2.955490 2.469365 1.335769 0.000000 5 H 2.739761 2.713715 2.116456 1.082680 0.000000 6 H 4.014927 3.463516 2.111413 1.083829 1.847596 7 H 1.083826 2.111404 3.463512 4.014930 3.716700 8 H 1.082678 2.116455 2.713719 2.739751 2.294873 9 C 2.475677 1.510080 2.562455 3.739197 4.081193 10 H 3.215415 2.161822 2.814567 3.875854 4.246005 11 H 3.190027 2.165530 2.896333 4.209528 4.745798 12 H 2.585799 2.154616 3.484688 4.553076 4.698087 13 C 3.739135 2.562423 1.510065 2.475679 3.477425 14 H 4.209704 2.896531 2.165527 3.189918 4.120615 15 H 4.552939 3.484649 2.154610 2.585823 3.668075 16 H 3.875579 2.814290 2.161789 3.215514 4.150312 6 7 8 9 10 6 H 0.000000 7 H 5.084654 0.000000 8 H 3.716682 1.847600 0.000000 9 C 4.629604 2.695153 3.477425 0.000000 10 H 4.671580 3.482520 4.150268 1.094477 0.000000 11 H 4.967519 3.437423 4.120678 1.093744 1.757560 12 H 5.524827 2.340516 3.668047 1.090198 1.770652 13 C 2.695186 4.629531 4.081121 2.992972 3.124307 14 H 3.437225 4.967737 4.745897 2.803341 2.618654 15 H 2.340580 5.524692 4.697880 4.055267 4.086380 16 H 3.482768 4.671218 4.245836 3.123844 3.533930 11 12 13 14 15 11 H 0.000000 12 H 1.765581 0.000000 13 C 2.802979 4.055175 0.000000 14 H 2.554371 3.883428 1.093739 0.000000 15 H 3.883073 5.121090 1.090203 1.765608 0.000000 16 H 2.617872 4.085670 1.094478 1.757554 1.770640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7809953 3.1997761 2.0953843 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0782142771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.92D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000641 -0.000178 -0.001010 Rot= 1.000000 0.000016 -0.000000 -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) = -234.696217493 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187837 -0.002745574 -0.000771747 2 6 -0.001215442 0.007481840 0.000771087 3 6 -0.000136282 -0.007484934 0.001433727 4 6 0.000603456 0.002746138 -0.000511024 5 1 0.000356742 0.000274207 0.000074370 6 1 -0.000081865 0.000126056 -0.000061710 7 1 0.000090564 -0.000126125 0.000048229 8 1 -0.000226208 -0.000272978 -0.000287584 9 6 0.000229370 -0.000869884 -0.000194935 10 1 -0.000082321 -0.000074795 0.000067446 11 1 0.000081300 0.000066303 -0.000158036 12 1 0.000050135 -0.000040364 -0.000017344 13 6 0.000071332 0.000865267 -0.000293416 14 1 0.000103787 -0.000064029 -0.000145614 15 1 -0.000008563 0.000042950 -0.000056002 16 1 -0.000023844 0.000075922 0.000102554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484934 RMS 0.001675532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682381 RMS 0.000667267 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00279 0.01397 0.01792 0.02993 Eigenvalues --- 0.03243 0.03606 0.03847 0.05853 0.06123 Eigenvalues --- 0.06442 0.06863 0.10988 0.12663 0.12874 Eigenvalues --- 0.13452 0.13906 0.14449 0.14582 0.15232 Eigenvalues --- 0.15944 0.16198 0.17806 0.18895 0.23080 Eigenvalues --- 0.23960 0.29818 0.31731 0.33309 0.33551 Eigenvalues --- 0.34085 0.34156 0.34483 0.34664 0.34838 Eigenvalues --- 0.35496 0.35548 0.35937 0.36459 0.58291 Eigenvalues --- 0.593291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37665593D-04 EMin= 2.30210675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02113199 RMS(Int)= 0.00012743 Iteration 2 RMS(Cart)= 0.00029923 RMS(Int)= 0.00003173 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003173 Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000869 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000950 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001003 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001037 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52424 0.00030 0.00000 0.00054 0.00054 2.52478 R2 2.04813 -0.00010 0.00000 -0.00037 -0.00037 2.04777 R3 2.04596 -0.00019 0.00000 -0.00035 -0.00035 2.04562 R4 2.81423 0.00084 0.00000 0.00163 0.00163 2.81587 R5 2.85364 0.00008 0.00000 0.00062 0.00062 2.85425 R6 2.52424 0.00031 0.00000 0.00055 0.00055 2.52479 R7 2.85361 0.00008 0.00000 0.00062 0.00062 2.85423 R8 2.04597 -0.00019 0.00000 -0.00033 -0.00033 2.04564 R9 2.04814 -0.00010 0.00000 -0.00039 -0.00039 2.04775 R10 2.06826 -0.00011 0.00000 -0.00007 -0.00007 2.06819 R11 2.06688 0.00009 0.00000 -0.00021 -0.00021 2.06666 R12 2.06018 -0.00004 0.00000 -0.00016 -0.00016 2.06002 R13 2.06687 0.00009 0.00000 -0.00021 -0.00021 2.06665 R14 2.06019 -0.00004 0.00000 -0.00016 -0.00016 2.06002 R15 2.06826 -0.00011 0.00000 -0.00012 -0.00012 2.06814 A1 2.11499 -0.00016 0.00000 -0.00118 -0.00118 2.11380 A2 2.12530 0.00036 0.00000 0.00319 0.00319 2.12848 A3 2.04266 -0.00022 0.00000 -0.00211 -0.00211 2.04055 A4 2.12557 0.00140 0.00000 0.00512 0.00504 2.13061 A5 2.10797 -0.00049 0.00000 -0.00361 -0.00370 2.10427 A6 2.04856 -0.00084 0.00000 -0.00046 -0.00055 2.04801 A7 2.12557 0.00139 0.00000 0.00503 0.00495 2.13051 A8 2.04854 -0.00085 0.00000 -0.00052 -0.00061 2.04793 A9 2.10799 -0.00049 0.00000 -0.00345 -0.00354 2.10445 A10 2.12529 0.00037 0.00000 0.00308 0.00307 2.12837 A11 2.11500 -0.00016 0.00000 -0.00117 -0.00118 2.11382 A12 2.04264 -0.00022 0.00000 -0.00200 -0.00200 2.04064 A13 1.94077 -0.00013 0.00000 0.00099 0.00099 1.94176 A14 1.94677 0.00024 0.00000 0.00090 0.00090 1.94767 A15 1.93522 0.00001 0.00000 -0.00058 -0.00058 1.93463 A16 1.86527 -0.00006 0.00000 -0.00033 -0.00033 1.86494 A17 1.88996 0.00001 0.00000 -0.00100 -0.00100 1.88897 A18 1.88299 -0.00008 0.00000 -0.00004 -0.00004 1.88294 A19 1.94679 0.00024 0.00000 0.00075 0.00075 1.94754 A20 1.93522 0.00001 0.00000 -0.00051 -0.00051 1.93471 A21 1.94075 -0.00013 0.00000 0.00094 0.00094 1.94169 A22 1.88303 -0.00008 0.00000 -0.00009 -0.00009 1.88293 A23 1.86526 -0.00006 0.00000 -0.00028 -0.00028 1.86498 A24 1.88994 0.00001 0.00000 -0.00087 -0.00087 1.88907 D1 3.08655 0.00079 0.00000 0.01225 0.01225 3.09880 D2 -0.00371 -0.00058 0.00000 -0.01252 -0.01252 -0.01623 D3 -0.07971 0.00042 0.00000 0.00751 0.00750 -0.07220 D4 3.11322 -0.00095 0.00000 -0.01727 -0.01727 3.09595 D5 -0.52360 -0.00268 0.00000 0.00000 0.00000 -0.52360 D6 2.56816 -0.00135 0.00000 0.02400 0.02404 2.59221 D7 2.56833 -0.00135 0.00000 0.02387 0.02392 2.59224 D8 -0.62309 -0.00002 0.00000 0.04787 0.04796 -0.57514 D9 2.14683 0.00061 0.00000 0.00078 0.00074 2.14756 D10 -2.05602 0.00061 0.00000 0.00162 0.00158 -2.05444 D11 0.04300 0.00068 0.00000 0.00178 0.00173 0.04473 D12 -0.94563 -0.00076 0.00000 -0.02310 -0.02306 -0.96869 D13 1.13471 -0.00077 0.00000 -0.02226 -0.02221 1.11249 D14 -3.04946 -0.00070 0.00000 -0.02210 -0.02206 -3.07152 D15 -0.07976 0.00042 0.00000 0.00758 0.00758 -0.07218 D16 3.08651 0.00079 0.00000 0.01245 0.01245 3.09896 D17 3.11334 -0.00095 0.00000 -0.01732 -0.01732 3.09602 D18 -0.00358 -0.00058 0.00000 -0.01245 -0.01245 -0.01603 D19 1.13523 -0.00077 0.00000 -0.02273 -0.02269 1.11254 D20 -3.04887 -0.00070 0.00000 -0.02269 -0.02265 -3.07152 D21 -0.94509 -0.00076 0.00000 -0.02351 -0.02347 -0.96856 D22 -2.05566 0.00061 0.00000 0.00126 0.00122 -2.05443 D23 0.04343 0.00067 0.00000 0.00131 0.00126 0.04469 D24 2.14721 0.00061 0.00000 0.00049 0.00045 2.14765 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.045259 0.001800 NO RMS Displacement 0.021141 0.001200 NO Predicted change in Energy=-6.901288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426025 -0.358574 2.322687 2 6 0 -0.260738 -0.033725 1.755562 3 6 0 1.007226 0.033715 2.535366 4 6 0 1.026657 0.358528 3.831199 5 1 0 0.129880 0.652323 4.361567 6 1 0 1.953222 0.364815 4.393052 7 1 0 -2.345424 -0.364686 1.749167 8 1 0 -1.495005 -0.652458 3.362239 9 6 0 -0.191754 0.315015 0.287588 10 1 0 0.237447 1.310302 0.135985 11 1 0 0.437444 -0.389018 -0.264204 12 1 0 -1.184798 0.299800 -0.161836 13 6 0 2.286129 -0.315032 1.811444 14 1 0 2.494579 0.389108 1.001040 15 1 0 3.135328 -0.299868 2.494809 16 1 0 2.227620 -1.310244 1.359921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336058 0.000000 3 C 2.473829 1.490093 0.000000 4 C 2.967404 2.473766 1.336062 0.000000 5 H 2.756770 2.722960 2.118353 1.082504 0.000000 6 H 4.028524 3.466527 2.110813 1.083624 1.846139 7 H 1.083632 2.110804 3.466568 4.028502 3.739796 8 H 1.082495 2.118409 2.723180 2.756954 2.311139 9 C 2.473615 1.510405 2.563043 3.747478 4.100552 10 H 3.214646 2.162782 2.824759 3.896579 4.277856 11 H 3.188330 2.166367 2.888070 4.204559 4.751499 12 H 2.581569 2.154423 3.485781 4.564899 4.723751 13 C 3.747446 2.562965 1.510391 2.473734 3.476825 14 H 4.204392 2.887882 2.166260 3.188342 4.117551 15 H 4.564976 3.485769 2.154470 2.581843 3.663901 16 H 3.896372 2.824528 2.162697 3.214704 4.154764 6 7 8 9 10 6 H 0.000000 7 H 5.099084 0.000000 8 H 3.740012 1.846084 0.000000 9 C 4.632304 2.690074 3.476772 0.000000 10 H 4.686198 3.475509 4.154820 1.094437 0.000000 11 H 4.955389 3.434911 4.117627 1.093630 1.757224 12 H 5.531582 2.332494 3.663622 1.090114 1.769912 13 C 2.690301 4.632238 4.100707 2.976407 3.105796 14 H 3.435026 4.955152 4.751516 2.780447 2.586805 15 H 2.332917 5.531621 4.724059 4.039725 4.068711 16 H 3.475773 4.685972 4.277838 3.105597 3.510850 11 12 13 14 15 11 H 0.000000 12 H 1.765395 0.000000 13 C 2.780544 4.039701 0.000000 14 H 2.537346 3.859801 1.093626 0.000000 15 H 3.859880 5.106941 1.090118 1.765388 0.000000 16 H 2.586730 4.068487 1.094414 1.757231 1.769961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7864461 3.2046698 2.0867763 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0296725114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.62D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.002091 0.004547 0.003510 Rot= 1.000000 -0.000442 0.000002 0.000713 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.696286601 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495366 -0.002506472 -0.000488159 2 6 -0.000580546 0.004981739 0.000422345 3 6 -0.000123401 -0.004986575 0.000713072 4 6 0.000210130 0.002507446 -0.000677020 5 1 -0.000020922 -0.000025118 0.000008340 6 1 0.000006002 0.000013968 0.000002288 7 1 0.000002073 -0.000016846 -0.000003385 8 1 0.000012278 0.000025377 0.000027477 9 6 0.000007675 0.000014062 -0.000006226 10 1 -0.000008332 -0.000008149 0.000000432 11 1 0.000004398 -0.000005918 0.000001473 12 1 -0.000003426 -0.000005379 0.000000023 13 6 -0.000010589 0.000014014 0.000002985 14 1 0.000001948 0.000001497 -0.000008332 15 1 -0.000002837 -0.000001098 0.000003872 16 1 0.000010184 -0.000002548 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004986575 RMS 0.001157250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002164495 RMS 0.000436628 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 56 out of 61 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= -6.91D-05 DEPred=-6.90D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 9.6547D-01 2.6828D-01 Trust test= 1.00D+00 RLast= 8.94D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00279 0.01339 0.01789 0.02993 Eigenvalues --- 0.03247 0.03608 0.03849 0.05855 0.06119 Eigenvalues --- 0.06436 0.06863 0.10991 0.12664 0.12874 Eigenvalues --- 0.13471 0.13923 0.14448 0.14586 0.15232 Eigenvalues --- 0.15943 0.16198 0.17821 0.18948 0.23098 Eigenvalues --- 0.24407 0.29828 0.31861 0.33343 0.33575 Eigenvalues --- 0.34086 0.34156 0.34501 0.34664 0.34838 Eigenvalues --- 0.35496 0.35549 0.35938 0.36603 0.58298 Eigenvalues --- 0.594081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.76509971D-07 EMin= 2.30210669D-03 Quartic linear search produced a step of 0.00997. Iteration 1 RMS(Cart)= 0.00101577 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52478 -0.00003 0.00001 -0.00003 -0.00002 2.52476 R2 2.04777 0.00000 -0.00000 0.00001 0.00000 2.04777 R3 2.04562 0.00002 -0.00000 0.00003 0.00003 2.04565 R4 2.81587 -0.00003 0.00002 0.00006 0.00007 2.81594 R5 2.85425 0.00000 0.00001 -0.00009 -0.00008 2.85417 R6 2.52479 -0.00004 0.00001 -0.00003 -0.00002 2.52477 R7 2.85423 -0.00000 0.00001 -0.00011 -0.00010 2.85413 R8 2.04564 0.00001 -0.00000 0.00003 0.00002 2.04566 R9 2.04775 0.00001 -0.00000 0.00003 0.00002 2.04777 R10 2.06819 -0.00001 -0.00000 -0.00002 -0.00002 2.06816 R11 2.06666 0.00001 -0.00000 0.00001 0.00001 2.06667 R12 2.06002 0.00000 -0.00000 0.00001 0.00001 2.06003 R13 2.06665 0.00001 -0.00000 0.00002 0.00001 2.06667 R14 2.06002 0.00000 -0.00000 0.00001 0.00000 2.06003 R15 2.06814 0.00000 -0.00000 0.00002 0.00002 2.06816 A1 2.11380 0.00001 -0.00001 0.00012 0.00011 2.11391 A2 2.12848 -0.00002 0.00003 -0.00018 -0.00015 2.12834 A3 2.04055 0.00001 -0.00002 0.00007 0.00005 2.04060 A4 2.13061 -0.00016 0.00005 -0.00060 -0.00055 2.13006 A5 2.10427 0.00011 -0.00004 0.00028 0.00024 2.10451 A6 2.04801 0.00007 -0.00001 0.00035 0.00034 2.04835 A7 2.13051 -0.00014 0.00005 -0.00050 -0.00046 2.13006 A8 2.04793 0.00007 -0.00001 0.00037 0.00036 2.04829 A9 2.10445 0.00008 -0.00004 0.00015 0.00012 2.10457 A10 2.12837 -0.00001 0.00003 -0.00007 -0.00004 2.12833 A11 2.11382 0.00001 -0.00001 0.00009 0.00008 2.11390 A12 2.04064 0.00000 -0.00002 -0.00001 -0.00003 2.04061 A13 1.94176 0.00000 0.00001 0.00002 0.00003 1.94180 A14 1.94767 -0.00001 0.00001 -0.00006 -0.00005 1.94762 A15 1.93463 -0.00000 -0.00001 -0.00003 -0.00004 1.93459 A16 1.86494 0.00000 -0.00000 0.00004 0.00004 1.86498 A17 1.88897 0.00000 -0.00001 0.00000 -0.00001 1.88896 A18 1.88294 0.00000 -0.00000 0.00002 0.00002 1.88297 A19 1.94754 0.00000 0.00001 0.00005 0.00006 1.94760 A20 1.93471 -0.00001 -0.00001 -0.00009 -0.00010 1.93462 A21 1.94169 0.00001 0.00001 0.00009 0.00010 1.94179 A22 1.88293 0.00000 -0.00000 0.00004 0.00004 1.88297 A23 1.86498 -0.00001 -0.00000 -0.00001 -0.00001 1.86497 A24 1.88907 -0.00000 -0.00001 -0.00009 -0.00010 1.88897 D1 3.09880 0.00043 0.00012 0.00069 0.00082 3.09961 D2 -0.01623 -0.00040 -0.00012 -0.00009 -0.00022 -0.01645 D3 -0.07220 0.00044 0.00007 0.00114 0.00121 -0.07099 D4 3.09595 -0.00039 -0.00017 0.00035 0.00018 3.09613 D5 -0.52360 -0.00216 0.00000 0.00000 0.00000 -0.52360 D6 2.59221 -0.00137 0.00024 0.00071 0.00096 2.59316 D7 2.59224 -0.00137 0.00024 0.00076 0.00100 2.59324 D8 -0.57514 -0.00057 0.00048 0.00148 0.00196 -0.57318 D9 2.14756 0.00039 0.00001 -0.00076 -0.00076 2.14681 D10 -2.05444 0.00039 0.00002 -0.00073 -0.00072 -2.05516 D11 0.04473 0.00039 0.00002 -0.00076 -0.00074 0.04398 D12 -0.96869 -0.00039 -0.00023 -0.00150 -0.00173 -0.97042 D13 1.11249 -0.00039 -0.00022 -0.00147 -0.00169 1.11080 D14 -3.07152 -0.00040 -0.00022 -0.00150 -0.00172 -3.07324 D15 -0.07218 0.00044 0.00008 0.00107 0.00114 -0.07104 D16 3.09896 0.00042 0.00012 0.00055 0.00067 3.09963 D17 3.09602 -0.00039 -0.00017 0.00033 0.00015 3.09617 D18 -0.01603 -0.00040 -0.00012 -0.00019 -0.00032 -0.01635 D19 1.11254 -0.00039 -0.00023 -0.00107 -0.00129 1.11125 D20 -3.07152 -0.00039 -0.00023 -0.00104 -0.00127 -3.07279 D21 -0.96856 -0.00040 -0.00023 -0.00115 -0.00139 -0.96994 D22 -2.05443 0.00039 0.00001 -0.00037 -0.00036 -2.05479 D23 0.04469 0.00039 0.00001 -0.00035 -0.00033 0.04436 D24 2.14765 0.00039 0.00000 -0.00046 -0.00045 2.14720 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003423 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-2.256511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425889 -0.357583 2.323041 2 6 0 -0.260750 -0.033161 1.755396 3 6 0 1.007283 0.033210 2.535254 4 6 0 1.026298 0.357578 3.831192 5 1 0 0.129222 0.650641 4.361483 6 1 0 1.952671 0.363835 4.393383 7 1 0 -2.345541 -0.363831 1.749922 8 1 0 -1.494464 -0.650646 3.362867 9 6 0 -0.191800 0.314709 0.287260 10 1 0 0.236795 1.310153 0.135064 11 1 0 0.437882 -0.389326 -0.263982 12 1 0 -1.184800 0.298605 -0.162241 13 6 0 2.286360 -0.314712 1.811352 14 1 0 2.494450 0.389572 1.000972 15 1 0 3.135475 -0.299075 2.494814 16 1 0 2.228594 -1.309968 1.359810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336046 0.000000 3 C 2.473475 1.490132 0.000000 4 C 2.966343 2.473479 1.336050 0.000000 5 H 2.755019 2.722381 2.118331 1.082516 0.000000 6 H 4.027583 3.466384 2.110857 1.083636 1.846143 7 H 1.083635 2.110859 3.466383 4.027581 3.738162 8 H 1.082510 2.118325 2.722378 2.755011 2.308016 9 C 2.473733 1.510361 2.563302 3.747672 4.100634 10 H 3.214514 2.162757 2.825800 3.897701 4.278919 11 H 3.188627 2.166294 2.887643 4.204111 4.750972 12 H 2.581731 2.154361 3.485993 4.565078 4.723841 13 C 3.747593 2.563235 1.510338 2.473758 3.476826 14 H 4.204184 2.887731 2.166260 3.188517 4.117706 15 H 4.564972 3.485942 2.154356 2.581807 3.663874 16 H 3.897447 2.825519 2.162729 3.214647 4.154684 6 7 8 9 10 6 H 0.000000 7 H 5.098236 0.000000 8 H 3.738165 1.846128 0.000000 9 C 4.632647 2.690427 3.476810 0.000000 10 H 4.687540 3.475406 4.154601 1.094424 0.000000 11 H 4.955088 3.435681 4.117802 1.093633 1.757243 12 H 5.531880 2.332918 3.663791 1.090120 1.769902 13 C 2.690475 4.632568 4.100571 2.976626 3.106580 14 H 3.435497 4.955205 4.751004 2.780454 2.587329 15 H 2.333032 5.531780 4.723712 4.039899 4.069444 16 H 3.475675 4.687224 4.278797 3.106162 3.511737 11 12 13 14 15 11 H 0.000000 12 H 1.765417 0.000000 13 C 2.780189 4.039824 0.000000 14 H 2.536979 3.859822 1.093633 0.000000 15 H 3.859548 5.107048 1.090120 1.765421 0.000000 16 H 2.586684 4.068834 1.094423 1.757237 1.769907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7862358 3.2054454 2.0865644 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0326871305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 7.61D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000002 0.000336 -0.000071 Rot= 1.000000 -0.000029 -0.000000 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) = -234.696286817 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445282 -0.002478620 -0.000511989 2 6 -0.000541303 0.004824048 0.000452948 3 6 -0.000159813 -0.004824700 0.000688538 4 6 0.000256109 0.002478086 -0.000631668 5 1 0.000002697 -0.000002277 0.000001816 6 1 0.000000243 0.000001427 -0.000000947 7 1 0.000001362 -0.000001517 -0.000000456 8 1 -0.000001704 0.000001727 -0.000001064 9 6 -0.000002148 0.000006843 0.000002163 10 1 0.000000572 -0.000000329 -0.000000445 11 1 0.000000314 -0.000000445 0.000000644 12 1 -0.000000220 0.000000049 0.000000274 13 6 -0.000000550 -0.000004836 0.000002624 14 1 -0.000001374 0.000000358 -0.000000750 15 1 0.000000259 -0.000000198 -0.000000233 16 1 0.000000272 0.000000384 -0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.004824700 RMS 0.001125061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156830 RMS 0.000433922 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 56 out of 61 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= -2.16D-07 DEPred=-2.26D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.18D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00273 0.01374 0.01789 0.02993 Eigenvalues --- 0.03157 0.03607 0.03848 0.05850 0.06119 Eigenvalues --- 0.06436 0.06862 0.10994 0.12664 0.12874 Eigenvalues --- 0.13518 0.13903 0.14462 0.14584 0.15232 Eigenvalues --- 0.15942 0.16198 0.17820 0.19004 0.23100 Eigenvalues --- 0.25086 0.29841 0.32083 0.33403 0.33755 Eigenvalues --- 0.34090 0.34155 0.34580 0.34665 0.34840 Eigenvalues --- 0.35496 0.35549 0.35938 0.37127 0.58279 Eigenvalues --- 0.592651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.46336824D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93753 0.06247 Iteration 1 RMS(Cart)= 0.00011845 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52476 -0.00000 0.00000 -0.00001 -0.00001 2.52475 R2 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R3 2.04565 -0.00000 -0.00000 -0.00000 -0.00000 2.04564 R4 2.81594 0.00001 -0.00000 0.00003 0.00002 2.81596 R5 2.85417 -0.00000 0.00001 -0.00000 0.00000 2.85417 R6 2.52477 -0.00001 0.00000 -0.00002 -0.00002 2.52475 R7 2.85413 -0.00000 0.00001 -0.00000 0.00000 2.85413 R8 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 R9 2.04777 -0.00000 -0.00000 0.00000 0.00000 2.04778 R10 2.06816 0.00000 0.00000 -0.00000 -0.00000 2.06816 R11 2.06667 0.00000 -0.00000 0.00000 0.00000 2.06667 R12 2.06003 -0.00000 -0.00000 -0.00000 -0.00000 2.06003 R13 2.06667 0.00000 -0.00000 0.00000 0.00000 2.06667 R14 2.06003 0.00000 -0.00000 0.00000 0.00000 2.06003 R15 2.06816 0.00000 -0.00000 0.00000 -0.00000 2.06816 A1 2.11391 -0.00000 -0.00001 -0.00001 -0.00002 2.11389 A2 2.12834 0.00000 0.00001 0.00001 0.00002 2.12836 A3 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04059 A4 2.13006 0.00000 0.00003 0.00001 0.00005 2.13010 A5 2.10451 0.00003 -0.00001 0.00001 -0.00001 2.10450 A6 2.04835 -0.00001 -0.00002 -0.00002 -0.00004 2.04831 A7 2.13006 -0.00000 0.00003 0.00001 0.00004 2.13010 A8 2.04829 -0.00001 -0.00002 -0.00002 -0.00004 2.04825 A9 2.10457 0.00003 -0.00001 0.00000 -0.00000 2.10456 A10 2.12833 0.00000 0.00000 0.00002 0.00003 2.12835 A11 2.11390 -0.00000 -0.00000 -0.00001 -0.00001 2.11389 A12 2.04061 -0.00000 0.00000 -0.00001 -0.00001 2.04060 A13 1.94180 0.00000 -0.00000 -0.00000 -0.00001 1.94179 A14 1.94762 -0.00000 0.00000 -0.00000 0.00000 1.94762 A15 1.93459 0.00000 0.00000 0.00000 0.00001 1.93460 A16 1.86498 -0.00000 -0.00000 -0.00001 -0.00001 1.86497 A17 1.88896 0.00000 0.00000 0.00001 0.00001 1.88897 A18 1.88297 0.00000 -0.00000 0.00000 0.00000 1.88297 A19 1.94760 -0.00000 -0.00000 0.00000 -0.00000 1.94760 A20 1.93462 0.00000 0.00001 0.00000 0.00001 1.93463 A21 1.94179 0.00000 -0.00001 -0.00000 -0.00001 1.94178 A22 1.88297 0.00000 -0.00000 0.00001 0.00001 1.88298 A23 1.86497 -0.00000 0.00000 -0.00001 -0.00001 1.86496 A24 1.88897 -0.00000 0.00001 -0.00000 0.00000 1.88897 D1 3.09961 0.00040 -0.00005 0.00004 -0.00001 3.09960 D2 -0.01645 -0.00040 0.00001 0.00012 0.00013 -0.01632 D3 -0.07099 0.00040 -0.00008 0.00006 -0.00002 -0.07100 D4 3.09613 -0.00040 -0.00001 0.00014 0.00013 3.09626 D5 -0.52360 -0.00216 -0.00000 0.00000 -0.00000 -0.52360 D6 2.59316 -0.00138 -0.00006 -0.00006 -0.00012 2.59304 D7 2.59324 -0.00138 -0.00006 -0.00008 -0.00014 2.59311 D8 -0.57318 -0.00060 -0.00012 -0.00013 -0.00026 -0.57344 D9 2.14681 0.00038 0.00005 -0.00004 0.00001 2.14681 D10 -2.05516 0.00038 0.00004 -0.00005 -0.00001 -2.05516 D11 0.04398 0.00038 0.00005 -0.00005 -0.00000 0.04398 D12 -0.97042 -0.00038 0.00011 0.00003 0.00014 -0.97028 D13 1.11080 -0.00038 0.00011 0.00002 0.00013 1.11093 D14 -3.07324 -0.00038 0.00011 0.00002 0.00013 -3.07311 D15 -0.07104 0.00040 -0.00007 0.00007 0.00000 -0.07104 D16 3.09963 0.00040 -0.00004 0.00005 0.00000 3.09963 D17 3.09617 -0.00040 -0.00001 0.00013 0.00012 3.09629 D18 -0.01635 -0.00040 0.00002 0.00011 0.00013 -0.01622 D19 1.11125 -0.00038 0.00008 -0.00004 0.00004 1.11128 D20 -3.07279 -0.00038 0.00008 -0.00003 0.00005 -3.07274 D21 -0.96994 -0.00038 0.00009 -0.00003 0.00006 -0.96989 D22 -2.05479 0.00038 0.00002 -0.00010 -0.00008 -2.05487 D23 0.04436 0.00038 0.00002 -0.00009 -0.00007 0.04429 D24 2.14720 0.00038 0.00003 -0.00009 -0.00006 2.14714 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.929795D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.336 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4901 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5104 -DE/DX = 0.0 ! ! R6 R(3,4) 1.336 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5103 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0825 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.1181 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.9447 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.9176 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0433 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.5793 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.362 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.0433 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3585 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.5827 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9443 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.1174 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.9185 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.2567 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.5904 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.8441 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8555 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2294 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.886 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.5892 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8453 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.2562 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8864 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8551 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.23 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.5948 -DE/DX = 0.0004 ! ! D2 D(7,1,2,9) -0.9424 -DE/DX = -0.0004 ! ! D3 D(8,1,2,3) -4.0674 -DE/DX = 0.0004 ! ! D4 D(8,1,2,9) 177.3954 -DE/DX = -0.0004 ! ! D5 D(1,2,3,4) -30.0001 -DE/DX = -0.0022 ! ! D6 D(1,2,3,13) 148.5772 -DE/DX = -0.0014 ! ! D7 D(9,2,3,4) 148.5819 -DE/DX = -0.0014 ! ! D8 D(9,2,3,13) -32.8408 -DE/DX = -0.0006 ! ! D9 D(1,2,9,10) 123.003 -DE/DX = 0.0004 ! ! D10 D(1,2,9,11) -117.7518 -DE/DX = 0.0004 ! ! D11 D(1,2,9,12) 2.5201 -DE/DX = 0.0004 ! ! D12 D(3,2,9,10) -55.6009 -DE/DX = -0.0004 ! ! D13 D(3,2,9,11) 63.6444 -DE/DX = -0.0004 ! ! D14 D(3,2,9,12) -176.0837 -DE/DX = -0.0004 ! ! D15 D(2,3,4,5) -4.0704 -DE/DX = 0.0004 ! ! D16 D(2,3,4,6) 177.5956 -DE/DX = 0.0004 ! ! D17 D(13,3,4,5) 177.3974 -DE/DX = -0.0004 ! ! D18 D(13,3,4,6) -0.9366 -DE/DX = -0.0004 ! ! D19 D(2,3,13,14) 63.6698 -DE/DX = -0.0004 ! ! D20 D(2,3,13,15) -176.0577 -DE/DX = -0.0004 ! ! D21 D(2,3,13,16) -55.5737 -DE/DX = -0.0004 ! ! D22 D(4,3,13,14) -117.731 -DE/DX = 0.0004 ! ! D23 D(4,3,13,15) 2.5415 -DE/DX = 0.0004 ! ! D24 D(4,3,13,16) 123.0255 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01818929 RMS(Int)= 0.01028567 Iteration 2 RMS(Cart)= 0.00035198 RMS(Int)= 0.01028499 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.01028499 Iteration 1 RMS(Cart)= 0.01104431 RMS(Int)= 0.00624808 Iteration 2 RMS(Cart)= 0.00670762 RMS(Int)= 0.00695270 Iteration 3 RMS(Cart)= 0.00407289 RMS(Int)= 0.00794226 Iteration 4 RMS(Cart)= 0.00247270 RMS(Int)= 0.00868229 Iteration 5 RMS(Cart)= 0.00150106 RMS(Int)= 0.00916991 Iteration 6 RMS(Cart)= 0.00091116 RMS(Int)= 0.00947773 Iteration 7 RMS(Cart)= 0.00055306 RMS(Int)= 0.00966848 Iteration 8 RMS(Cart)= 0.00033569 RMS(Int)= 0.00978561 Iteration 9 RMS(Cart)= 0.00020375 RMS(Int)= 0.00985718 Iteration 10 RMS(Cart)= 0.00012367 RMS(Int)= 0.00990079 Iteration 11 RMS(Cart)= 0.00007506 RMS(Int)= 0.00992732 Iteration 12 RMS(Cart)= 0.00004556 RMS(Int)= 0.00994345 Iteration 13 RMS(Cart)= 0.00002765 RMS(Int)= 0.00995325 Iteration 14 RMS(Cart)= 0.00001678 RMS(Int)= 0.00995920 Iteration 15 RMS(Cart)= 0.00001019 RMS(Int)= 0.00996281 Iteration 16 RMS(Cart)= 0.00000618 RMS(Int)= 0.00996500 Iteration 17 RMS(Cart)= 0.00000375 RMS(Int)= 0.00996633 Iteration 18 RMS(Cart)= 0.00000228 RMS(Int)= 0.00996714 Iteration 19 RMS(Cart)= 0.00000138 RMS(Int)= 0.00996763 Iteration 20 RMS(Cart)= 0.00000084 RMS(Int)= 0.00996793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431122 -0.316929 2.331204 2 6 0 -0.258557 -0.041956 1.752656 3 6 0 1.008738 0.041991 2.532062 4 6 0 1.021369 0.316916 3.839540 5 1 0 0.118922 0.573217 4.379790 6 1 0 1.947283 0.318476 4.402523 7 1 0 -2.351268 -0.318463 1.758844 8 1 0 -1.506163 -0.573241 3.380314 9 6 0 -0.190106 0.279119 0.278380 10 1 0 0.253299 1.264970 0.107162 11 1 0 0.426358 -0.444183 -0.262824 12 1 0 -1.185042 0.270657 -0.167038 13 6 0 2.293527 -0.279116 1.805835 14 1 0 2.498566 0.444390 1.011736 15 1 0 3.139886 -0.271043 2.492842 16 1 0 2.246095 -1.264805 1.332560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336128 0.000000 3 C 2.474285 1.490153 0.000000 4 C 2.948144 2.474284 1.336130 0.000000 5 H 2.718769 2.724474 2.118507 1.082576 0.000000 6 H 4.013443 3.466617 2.110909 1.083637 1.846162 7 H 1.083635 2.110908 3.466617 4.013438 3.710295 8 H 1.082570 2.118502 2.724476 2.718765 2.225807 9 C 2.471736 1.510386 2.563696 3.761776 4.123537 10 H 3.207186 2.162800 2.818954 3.926753 4.330350 11 H 3.193025 2.166346 2.896018 4.214582 4.762718 12 H 2.578182 2.154374 3.485699 4.574173 4.739779 13 C 3.761709 2.563631 1.510363 2.471759 3.475718 14 H 4.214624 2.896070 2.166311 3.192935 4.125905 15 H 4.574096 3.485652 2.154372 2.578256 3.660542 16 H 3.926536 2.818709 2.162770 3.207295 4.145938 6 7 8 9 10 6 H 0.000000 7 H 5.086479 0.000000 8 H 3.710305 1.846152 0.000000 9 C 4.645270 2.686912 3.475703 0.000000 10 H 4.713338 3.466854 4.145871 1.094452 0.000000 11 H 4.965916 3.437754 4.125984 1.093662 1.757283 12 H 5.540274 2.327266 3.660462 1.090122 1.769934 13 C 2.686966 4.645198 4.123485 2.968699 3.071192 14 H 3.437615 4.965985 4.762729 2.791789 2.555941 15 H 2.327383 5.540196 4.739694 4.036752 4.047616 16 H 3.467094 4.713070 4.330242 3.070842 3.445663 11 12 13 14 15 11 H 0.000000 12 H 1.765441 0.000000 13 C 2.791580 4.036696 0.000000 14 H 2.590003 3.871520 1.093661 0.000000 15 H 3.871293 5.106212 1.090123 1.765449 0.000000 16 H 2.555409 4.047115 1.094451 1.757275 1.769938 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7933793 3.2315855 2.0718421 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0907141065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.42D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000483 -0.000206 -0.000784 Rot= 1.000000 0.000019 0.000000 -0.000033 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) = -234.695563390 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283386 -0.003506657 -0.000717077 2 6 -0.001446903 0.009100045 0.000624461 3 6 0.000097076 -0.009106455 0.001572958 4 6 0.000512128 0.003508887 -0.000577119 5 1 0.000382190 0.000199241 0.000135141 6 1 -0.000089813 0.000167612 -0.000060914 7 1 0.000095372 -0.000168145 0.000052603 8 1 -0.000294562 -0.000197857 -0.000275556 9 6 0.000286695 -0.000853478 -0.000199265 10 1 -0.000090540 -0.000083406 0.000065068 11 1 0.000079988 0.000066723 -0.000168708 12 1 0.000053461 -0.000048712 -0.000011574 13 6 0.000048798 0.000853970 -0.000346408 14 1 0.000115411 -0.000066118 -0.000147636 15 1 -0.000014506 0.000050989 -0.000055529 16 1 -0.000018181 0.000083359 0.000109557 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106455 RMS 0.002035215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240563 RMS 0.000771739 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00273 0.01375 0.01795 0.02993 Eigenvalues --- 0.03157 0.03606 0.03848 0.05850 0.06119 Eigenvalues --- 0.06436 0.06862 0.10993 0.12664 0.12873 Eigenvalues --- 0.13518 0.13900 0.14459 0.14580 0.15231 Eigenvalues --- 0.15942 0.16198 0.17800 0.19004 0.23074 Eigenvalues --- 0.25064 0.29834 0.32074 0.33402 0.33751 Eigenvalues --- 0.34090 0.34155 0.34574 0.34665 0.34839 Eigenvalues --- 0.35495 0.35548 0.35938 0.37120 0.58278 Eigenvalues --- 0.592621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.55189236D-04 EMin= 2.30412322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02286452 RMS(Int)= 0.00014767 Iteration 2 RMS(Cart)= 0.00036939 RMS(Int)= 0.00003650 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003650 Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000894 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000978 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001032 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001067 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52492 0.00032 0.00000 0.00044 0.00044 2.52536 R2 2.04777 -0.00011 0.00000 -0.00037 -0.00037 2.04740 R3 2.04576 -0.00020 0.00000 -0.00035 -0.00035 2.04541 R4 2.81598 0.00097 0.00000 0.00235 0.00235 2.81833 R5 2.85422 0.00013 0.00000 0.00067 0.00067 2.85488 R6 2.52492 0.00031 0.00000 0.00041 0.00041 2.52533 R7 2.85417 0.00013 0.00000 0.00065 0.00065 2.85482 R8 2.04577 -0.00020 0.00000 -0.00036 -0.00036 2.04541 R9 2.04778 -0.00011 0.00000 -0.00036 -0.00036 2.04742 R10 2.06821 -0.00012 0.00000 -0.00015 -0.00015 2.06806 R11 2.06672 0.00008 0.00000 -0.00024 -0.00024 2.06649 R12 2.06003 -0.00004 0.00000 -0.00016 -0.00016 2.05987 R13 2.06672 0.00008 0.00000 -0.00024 -0.00024 2.06648 R14 2.06003 -0.00005 0.00000 -0.00017 -0.00017 2.05987 R15 2.06821 -0.00012 0.00000 -0.00014 -0.00014 2.06807 A1 2.11387 -0.00019 0.00000 -0.00136 -0.00136 2.11251 A2 2.12843 0.00043 0.00000 0.00371 0.00371 2.13213 A3 2.04055 -0.00026 0.00000 -0.00241 -0.00241 2.03814 A4 2.13111 0.00143 0.00000 0.00512 0.00502 2.13613 A5 2.10154 -0.00039 0.00000 -0.00319 -0.00329 2.09825 A6 2.04881 -0.00096 0.00000 -0.00049 -0.00059 2.04822 A7 2.13111 0.00143 0.00000 0.00508 0.00498 2.13609 A8 2.04875 -0.00095 0.00000 -0.00047 -0.00057 2.04818 A9 2.10159 -0.00039 0.00000 -0.00316 -0.00326 2.09833 A10 2.12842 0.00043 0.00000 0.00375 0.00375 2.13217 A11 2.11386 -0.00018 0.00000 -0.00128 -0.00128 2.11258 A12 2.04056 -0.00026 0.00000 -0.00254 -0.00254 2.03802 A13 1.94180 -0.00012 0.00000 0.00098 0.00098 1.94277 A14 1.94763 0.00025 0.00000 0.00110 0.00110 1.94873 A15 1.93458 0.00000 0.00000 -0.00074 -0.00074 1.93384 A16 1.86497 -0.00007 0.00000 -0.00031 -0.00031 1.86466 A17 1.88897 0.00001 0.00000 -0.00104 -0.00104 1.88793 A18 1.88296 -0.00009 0.00000 -0.00005 -0.00005 1.88291 A19 1.94761 0.00026 0.00000 0.00108 0.00108 1.94869 A20 1.93461 0.00000 0.00000 -0.00072 -0.00072 1.93389 A21 1.94178 -0.00012 0.00000 0.00100 0.00100 1.94278 A22 1.88298 -0.00009 0.00000 -0.00003 -0.00003 1.88295 A23 1.86496 -0.00007 0.00000 -0.00034 -0.00034 1.86462 A24 1.88898 0.00001 0.00000 -0.00107 -0.00107 1.88791 D1 3.08004 0.00094 0.00000 0.01506 0.01506 3.09510 D2 0.00323 -0.00065 0.00000 -0.01194 -0.01194 -0.00871 D3 -0.09057 0.00061 0.00000 0.01221 0.01221 -0.07836 D4 3.11580 -0.00098 0.00000 -0.01479 -0.01479 3.10102 D5 -0.41888 -0.00324 0.00000 0.00000 0.00000 -0.41888 D6 2.65973 -0.00168 0.00000 0.02630 0.02635 2.68607 D7 2.65979 -0.00168 0.00000 0.02611 0.02616 2.68595 D8 -0.54478 -0.00011 0.00000 0.05241 0.05250 -0.49228 D9 2.12816 0.00072 0.00000 -0.00051 -0.00055 2.12761 D10 -2.07380 0.00072 0.00000 0.00049 0.00044 -2.07336 D11 0.02533 0.00079 0.00000 0.00065 0.00061 0.02595 D12 -0.95163 -0.00088 0.00000 -0.02647 -0.02643 -0.97806 D13 1.12959 -0.00088 0.00000 -0.02547 -0.02543 1.10416 D14 -3.05446 -0.00082 0.00000 -0.02531 -0.02526 -3.07972 D15 -0.09061 0.00061 0.00000 0.01227 0.01227 -0.07834 D16 3.08007 0.00094 0.00000 0.01518 0.01518 3.09525 D17 3.11584 -0.00099 0.00000 -0.01492 -0.01492 3.10092 D18 0.00332 -0.00066 0.00000 -0.01200 -0.01200 -0.00868 D19 1.12994 -0.00088 0.00000 -0.02621 -0.02616 1.10378 D20 -3.05409 -0.00082 0.00000 -0.02601 -0.02597 -3.08005 D21 -0.95124 -0.00088 0.00000 -0.02717 -0.02713 -0.97837 D22 -2.07351 0.00072 0.00000 -0.00006 -0.00011 -2.07362 D23 0.02564 0.00079 0.00000 0.00014 0.00009 0.02573 D24 2.12849 0.00072 0.00000 -0.00103 -0.00107 2.12741 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.046422 0.001800 NO RMS Displacement 0.022869 0.001200 NO Predicted change in Energy=-7.789033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442255 -0.297416 2.329229 2 6 0 -0.263403 -0.032181 1.758425 3 6 0 1.005788 0.032070 2.538994 4 6 0 1.028113 0.297315 3.848565 5 1 0 0.132085 0.550164 4.400618 6 1 0 1.958990 0.296739 4.402938 7 1 0 -2.356891 -0.296670 1.748468 8 1 0 -1.530728 -0.550285 3.377935 9 6 0 -0.184410 0.264637 0.279238 10 1 0 0.259439 1.247650 0.093953 11 1 0 0.435365 -0.466942 -0.246591 12 1 0 -1.176437 0.249034 -0.172224 13 6 0 2.290228 -0.264595 1.801135 14 1 0 2.479614 0.466875 1.010626 15 1 0 3.140764 -0.248698 2.482688 16 1 0 2.255525 -1.247697 1.321590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336360 0.000000 3 C 2.479007 1.491396 0.000000 4 C 2.960541 2.478965 1.336349 0.000000 5 H 2.736346 2.734359 2.120712 1.082387 0.000000 6 H 4.027624 3.469967 2.110197 1.083449 1.844400 7 H 1.083440 2.110152 3.469958 4.027589 3.734437 8 H 1.082383 2.120697 2.734386 2.736345 2.240940 9 C 2.469928 1.510740 2.564597 3.769798 4.143365 10 H 3.206159 2.163747 2.830707 3.948558 4.364639 11 H 3.192028 2.167344 2.886846 4.207819 4.766868 12 H 2.574206 2.154093 3.487103 4.585752 4.765899 13 C 3.769800 2.564541 1.510706 2.469949 3.475446 14 H 4.207602 2.886590 2.167286 3.192100 4.124303 15 H 4.585846 3.487089 2.154095 2.574305 3.656335 16 H 3.948663 2.830777 2.163727 3.206120 4.149905 6 7 8 9 10 6 H 0.000000 7 H 5.101487 0.000000 8 H 3.734463 1.844458 0.000000 9 C 4.647590 2.682047 3.475427 0.000000 10 H 4.728642 3.459412 4.149917 1.094371 0.000000 11 H 4.952046 3.435978 4.124276 1.093537 1.756914 12 H 5.546647 2.319552 3.656236 1.090037 1.769132 13 C 2.682199 4.647528 4.143383 2.952980 3.053762 14 H 3.436244 4.951686 4.766719 2.769992 2.525684 15 H 2.319796 5.546673 4.766052 4.021875 4.030775 16 H 3.459468 4.728747 4.364704 3.054002 3.423187 11 12 13 14 15 11 H 0.000000 12 H 1.765236 0.000000 13 C 2.770315 4.021907 0.000000 14 H 2.575183 3.848806 1.093535 0.000000 15 H 3.849127 5.092595 1.090035 1.765256 0.000000 16 H 2.526213 4.031135 1.094375 1.756892 1.769122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7983908 3.2351440 2.0634080 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0295201417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.05D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001998 0.005392 0.003269 Rot= 1.000000 -0.000524 0.000001 0.000840 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.695642313 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515271 -0.003099418 -0.000462014 2 6 -0.000625040 0.006189771 0.000389357 3 6 -0.000070092 -0.006190463 0.000726825 4 6 0.000187064 0.003107865 -0.000640366 5 1 -0.000028117 -0.000026080 -0.000002523 6 1 0.000002988 0.000015289 -0.000006716 7 1 -0.000003647 -0.000018881 0.000000703 8 1 0.000005471 0.000023742 0.000023941 9 6 0.000023456 -0.000009731 -0.000010020 10 1 -0.000013525 -0.000004680 -0.000000787 11 1 0.000005740 -0.000002313 0.000001957 12 1 -0.000002648 -0.000001306 -0.000001162 13 6 0.000000579 0.000002714 -0.000029125 14 1 -0.000000710 0.000003382 -0.000000286 15 1 0.000001869 0.000004516 0.000000140 16 1 0.000001341 0.000005592 0.000010075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006190463 RMS 0.001428177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002649030 RMS 0.000533054 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.89D-05 DEPred=-7.79D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 9.6547D-01 2.9744D-01 Trust test= 1.01D+00 RLast= 9.91D-02 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00272 0.01311 0.01791 0.02993 Eigenvalues --- 0.03153 0.03608 0.03848 0.05852 0.06114 Eigenvalues --- 0.06429 0.06864 0.10999 0.12664 0.12874 Eigenvalues --- 0.13537 0.13907 0.14459 0.14586 0.15237 Eigenvalues --- 0.15942 0.16199 0.17816 0.19035 0.23094 Eigenvalues --- 0.25395 0.29842 0.32159 0.33414 0.33818 Eigenvalues --- 0.34091 0.34155 0.34608 0.34666 0.34839 Eigenvalues --- 0.35496 0.35548 0.35938 0.37401 0.58282 Eigenvalues --- 0.593281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.64035575D-07 EMin= 2.30420682D-03 Quartic linear search produced a step of 0.02604. Iteration 1 RMS(Cart)= 0.00133269 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52536 -0.00003 0.00001 -0.00004 -0.00003 2.52532 R2 2.04740 0.00000 -0.00001 0.00002 0.00001 2.04742 R3 2.04541 0.00002 -0.00001 0.00003 0.00002 2.04543 R4 2.81833 -0.00002 0.00006 0.00011 0.00017 2.81850 R5 2.85488 0.00001 0.00002 -0.00009 -0.00007 2.85481 R6 2.52533 -0.00002 0.00001 -0.00002 -0.00001 2.52532 R7 2.85482 0.00001 0.00002 -0.00008 -0.00007 2.85476 R8 2.04541 0.00002 -0.00001 0.00003 0.00002 2.04544 R9 2.04742 -0.00000 -0.00001 0.00001 -0.00000 2.04742 R10 2.06806 -0.00001 -0.00000 -0.00001 -0.00002 2.06805 R11 2.06649 0.00000 -0.00001 -0.00001 -0.00002 2.06647 R12 2.05987 0.00000 -0.00000 0.00002 0.00001 2.05988 R13 2.06648 0.00000 -0.00001 -0.00001 -0.00002 2.06647 R14 2.05987 0.00000 -0.00000 0.00002 0.00001 2.05988 R15 2.06807 -0.00001 -0.00000 -0.00001 -0.00001 2.06805 A1 2.11251 0.00002 -0.00004 0.00014 0.00010 2.11261 A2 2.13213 -0.00002 0.00010 -0.00016 -0.00006 2.13207 A3 2.03814 0.00000 -0.00006 0.00003 -0.00003 2.03811 A4 2.13613 -0.00016 0.00013 -0.00061 -0.00048 2.13566 A5 2.09825 0.00014 -0.00009 0.00034 0.00025 2.09850 A6 2.04822 0.00005 -0.00002 0.00029 0.00027 2.04849 A7 2.13609 -0.00015 0.00013 -0.00057 -0.00044 2.13565 A8 2.04818 0.00004 -0.00001 0.00028 0.00027 2.04845 A9 2.09833 0.00014 -0.00008 0.00030 0.00021 2.09855 A10 2.13217 -0.00002 0.00010 -0.00019 -0.00009 2.13208 A11 2.11258 0.00001 -0.00003 0.00009 0.00006 2.11264 A12 2.03802 0.00002 -0.00007 0.00011 0.00005 2.03806 A13 1.94277 0.00000 0.00003 -0.00000 0.00002 1.94280 A14 1.94873 -0.00000 0.00003 -0.00005 -0.00002 1.94871 A15 1.93384 -0.00000 -0.00002 -0.00001 -0.00003 1.93382 A16 1.86466 0.00000 -0.00001 0.00005 0.00004 1.86470 A17 1.88793 -0.00000 -0.00003 -0.00005 -0.00008 1.88785 A18 1.88291 0.00000 -0.00000 0.00006 0.00006 1.88297 A19 1.94869 -0.00000 0.00003 -0.00002 0.00001 1.94870 A20 1.93389 -0.00000 -0.00002 -0.00002 -0.00003 1.93385 A21 1.94278 -0.00000 0.00003 0.00000 0.00003 1.94281 A22 1.88295 -0.00000 -0.00000 0.00000 0.00000 1.88295 A23 1.86462 0.00000 -0.00001 0.00006 0.00005 1.86468 A24 1.88791 0.00000 -0.00003 -0.00003 -0.00006 1.88785 D1 3.09510 0.00052 0.00039 0.00071 0.00110 3.09619 D2 -0.00871 -0.00049 -0.00031 -0.00001 -0.00032 -0.00902 D3 -0.07836 0.00053 0.00032 0.00117 0.00149 -0.07687 D4 3.10102 -0.00048 -0.00039 0.00046 0.00007 3.10109 D5 -0.41888 -0.00265 0.00000 0.00000 -0.00000 -0.41888 D6 2.68607 -0.00167 0.00069 0.00061 0.00129 2.68737 D7 2.68595 -0.00166 0.00068 0.00069 0.00138 2.68732 D8 -0.49228 -0.00068 0.00137 0.00130 0.00267 -0.48961 D9 2.12761 0.00047 -0.00001 -0.00139 -0.00141 2.12620 D10 -2.07336 0.00047 0.00001 -0.00136 -0.00135 -2.07471 D11 0.02595 0.00047 0.00002 -0.00132 -0.00130 0.02464 D12 -0.97806 -0.00049 -0.00069 -0.00205 -0.00274 -0.98079 D13 1.10416 -0.00048 -0.00066 -0.00202 -0.00268 1.10148 D14 -3.07972 -0.00048 -0.00066 -0.00198 -0.00263 -3.08236 D15 -0.07834 0.00053 0.00032 0.00111 0.00143 -0.07690 D16 3.09525 0.00052 0.00040 0.00059 0.00099 3.09624 D17 3.10092 -0.00048 -0.00039 0.00049 0.00010 3.10102 D18 -0.00868 -0.00049 -0.00031 -0.00003 -0.00034 -0.00902 D19 1.10378 -0.00048 -0.00068 -0.00120 -0.00188 1.10190 D20 -3.08005 -0.00048 -0.00068 -0.00122 -0.00189 -3.08195 D21 -0.97837 -0.00048 -0.00071 -0.00126 -0.00197 -0.98034 D22 -2.07362 0.00048 -0.00000 -0.00062 -0.00063 -2.07424 D23 0.02573 0.00047 0.00000 -0.00065 -0.00064 0.02509 D24 2.12741 0.00047 -0.00003 -0.00069 -0.00072 2.12669 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004355 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-3.024422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442213 -0.296068 2.329585 2 6 0 -0.263453 -0.031453 1.758343 3 6 0 1.005865 0.031414 2.538987 4 6 0 1.027817 0.296056 3.848681 5 1 0 0.131471 0.548016 4.400646 6 1 0 1.958534 0.295480 4.403321 7 1 0 -2.357058 -0.295440 1.749143 8 1 0 -1.530458 -0.547980 3.378551 9 6 0 -0.184334 0.264154 0.278961 10 1 0 0.258377 1.247532 0.092935 11 1 0 0.436451 -0.467172 -0.246009 12 1 0 -1.176222 0.247048 -0.172771 13 6 0 2.290407 -0.264170 1.800942 14 1 0 2.479040 0.467421 1.010378 15 1 0 3.141027 -0.247491 2.482383 16 1 0 2.256534 -1.247348 1.321511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336343 0.000000 3 C 2.478746 1.491484 0.000000 4 C 2.959614 2.478741 1.336344 0.000000 5 H 2.734640 2.733773 2.120664 1.082398 0.000000 6 H 4.026834 3.469873 2.110225 1.083448 1.844435 7 H 1.083446 2.110203 3.469862 4.026824 3.732916 8 H 1.082394 2.120654 2.733770 2.734628 2.237832 9 C 2.470054 1.510701 2.564851 3.770045 4.143501 10 H 3.205824 2.163722 2.832110 3.950060 4.365982 11 H 3.192544 2.167289 2.886005 4.206984 4.766028 12 H 2.574395 2.154046 3.487353 4.586095 4.766213 13 C 3.770005 2.564795 1.510672 2.470065 3.475502 14 H 4.207072 2.886104 2.167255 3.192394 4.124500 15 H 4.586044 3.487318 2.154045 2.574465 3.656500 16 H 3.949920 2.831881 2.163712 3.205998 4.149734 6 7 8 9 10 6 H 0.000000 7 H 5.100802 0.000000 8 H 3.732913 1.844455 0.000000 9 C 4.647926 2.682408 3.475496 0.000000 10 H 4.730366 3.458943 4.149586 1.094363 0.000000 11 H 4.951227 3.437124 4.124645 1.093529 1.756930 12 H 5.547041 2.320005 3.656425 1.090043 1.769079 13 C 2.682484 4.647860 4.143478 2.952948 3.054780 14 H 3.436940 4.951321 4.766063 2.769450 2.526187 15 H 2.320153 5.546970 4.766149 4.021801 4.031653 16 H 3.459288 4.730140 4.365986 3.054404 3.424391 11 12 13 14 15 11 H 0.000000 12 H 1.765273 0.000000 13 C 2.769183 4.021742 0.000000 14 H 2.573741 3.848291 1.093527 0.000000 15 H 3.848001 5.092450 1.090043 1.765255 0.000000 16 H 2.525568 4.031117 1.094367 1.756914 1.769086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7979971 3.2360417 2.0631443 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0316405331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 6.02D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000005 0.000450 -0.000016 Rot= 1.000000 -0.000039 -0.000001 0.000077 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) = -234.695642610 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456812 -0.003063300 -0.000490661 2 6 -0.000560309 0.005990074 0.000423546 3 6 -0.000123580 -0.005990883 0.000694264 4 6 0.000231571 0.003066222 -0.000622321 5 1 0.000001364 -0.000002566 -0.000002184 6 1 0.000001122 -0.000000241 -0.000002403 7 1 -0.000000828 -0.000000997 0.000001237 8 1 -0.000003473 0.000001994 -0.000000539 9 6 -0.000000351 0.000001621 0.000001382 10 1 0.000001168 0.000001394 -0.000000949 11 1 -0.000001637 -0.000000445 0.000000300 12 1 -0.000000524 0.000001790 0.000000351 13 6 0.000003733 -0.000009093 -0.000002257 14 1 -0.000001957 0.000003372 -0.000000100 15 1 -0.000001490 -0.000000091 -0.000000264 16 1 -0.000001620 0.000001148 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990883 RMS 0.001387731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629700 RMS 0.000528227 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 57 out of 61 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= -2.97D-07 DEPred=-3.02D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 7.59D-03 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00231 0.00274 0.01302 0.01792 0.02992 Eigenvalues --- 0.03098 0.03607 0.03851 0.05850 0.06114 Eigenvalues --- 0.06428 0.06863 0.10999 0.12665 0.12868 Eigenvalues --- 0.13547 0.13908 0.14483 0.14581 0.15219 Eigenvalues --- 0.15942 0.16199 0.17823 0.19079 0.23096 Eigenvalues --- 0.25620 0.29847 0.32243 0.33420 0.33907 Eigenvalues --- 0.34091 0.34156 0.34631 0.34676 0.34837 Eigenvalues --- 0.35496 0.35547 0.35938 0.37804 0.58279 Eigenvalues --- 0.592931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.93242931D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87402 0.12598 Iteration 1 RMS(Cart)= 0.00016933 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52532 -0.00000 0.00000 -0.00001 -0.00001 2.52532 R2 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R3 2.04543 -0.00000 -0.00000 0.00000 -0.00000 2.04543 R4 2.81850 0.00000 -0.00002 0.00002 -0.00000 2.81850 R5 2.85481 0.00000 0.00001 -0.00000 0.00001 2.85482 R6 2.52532 -0.00000 0.00000 -0.00001 -0.00001 2.52532 R7 2.85476 0.00000 0.00001 -0.00000 0.00001 2.85476 R8 2.04544 -0.00000 -0.00000 -0.00000 -0.00001 2.04543 R9 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R10 2.06805 0.00000 0.00000 -0.00000 0.00000 2.06805 R11 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 R12 2.05988 0.00000 -0.00000 0.00000 0.00000 2.05988 R13 2.06647 0.00000 0.00000 0.00001 0.00001 2.06647 R14 2.05988 -0.00000 -0.00000 -0.00000 -0.00000 2.05988 R15 2.06805 -0.00000 0.00000 -0.00001 -0.00001 2.06805 A1 2.11261 -0.00000 -0.00001 0.00001 -0.00000 2.11261 A2 2.13207 0.00000 0.00001 0.00001 0.00002 2.13209 A3 2.03811 -0.00000 0.00000 -0.00002 -0.00002 2.03809 A4 2.13566 -0.00001 0.00006 -0.00003 0.00003 2.13569 A5 2.09850 0.00006 -0.00003 0.00003 -0.00000 2.09849 A6 2.04849 -0.00001 -0.00003 0.00000 -0.00003 2.04846 A7 2.13565 -0.00001 0.00006 -0.00003 0.00002 2.13567 A8 2.04845 -0.00002 -0.00003 -0.00001 -0.00004 2.04840 A9 2.09855 0.00006 -0.00003 0.00005 0.00002 2.09857 A10 2.13208 -0.00000 0.00001 -0.00002 -0.00001 2.13207 A11 2.11264 -0.00000 -0.00001 -0.00000 -0.00001 2.11263 A12 2.03806 0.00000 -0.00001 0.00003 0.00002 2.03808 A13 1.94280 0.00000 -0.00000 0.00001 0.00000 1.94280 A14 1.94871 -0.00000 0.00000 -0.00000 0.00000 1.94871 A15 1.93382 0.00000 0.00000 -0.00001 -0.00000 1.93381 A16 1.86470 -0.00000 -0.00001 0.00001 0.00000 1.86471 A17 1.88785 -0.00000 0.00001 -0.00001 -0.00000 1.88785 A18 1.88297 0.00000 -0.00001 0.00001 -0.00000 1.88297 A19 1.94870 -0.00000 -0.00000 -0.00002 -0.00003 1.94868 A20 1.93385 -0.00000 0.00000 -0.00001 -0.00000 1.93385 A21 1.94281 -0.00000 -0.00000 -0.00000 -0.00001 1.94281 A22 1.88295 0.00000 -0.00000 0.00001 0.00001 1.88295 A23 1.86468 0.00000 -0.00001 0.00003 0.00002 1.86470 A24 1.88785 0.00000 0.00001 0.00000 0.00001 1.88787 D1 3.09619 0.00049 -0.00014 0.00010 -0.00004 3.09616 D2 -0.00902 -0.00049 0.00004 0.00002 0.00006 -0.00896 D3 -0.07687 0.00049 -0.00019 0.00017 -0.00002 -0.07689 D4 3.10109 -0.00049 -0.00001 0.00009 0.00008 3.10117 D5 -0.41888 -0.00263 0.00000 0.00000 -0.00000 -0.41888 D6 2.68737 -0.00167 -0.00016 0.00010 -0.00006 2.68731 D7 2.68732 -0.00167 -0.00017 0.00008 -0.00010 2.68723 D8 -0.48961 -0.00072 -0.00034 0.00018 -0.00016 -0.48977 D9 2.12620 0.00047 0.00018 0.00017 0.00035 2.12655 D10 -2.07471 0.00047 0.00017 0.00019 0.00036 -2.07435 D11 0.02464 0.00047 0.00016 0.00019 0.00035 0.02500 D12 -0.98079 -0.00047 0.00034 0.00010 0.00044 -0.98035 D13 1.10148 -0.00047 0.00034 0.00011 0.00045 1.10193 D14 -3.08236 -0.00047 0.00033 0.00011 0.00045 -3.08191 D15 -0.07690 0.00049 -0.00018 0.00019 0.00001 -0.07690 D16 3.09624 0.00049 -0.00012 0.00010 -0.00002 3.09622 D17 3.10102 -0.00049 -0.00001 0.00009 0.00007 3.10109 D18 -0.00902 -0.00049 0.00004 -0.00000 0.00004 -0.00898 D19 1.10190 -0.00047 0.00024 -0.00003 0.00021 1.10211 D20 -3.08195 -0.00047 0.00024 -0.00004 0.00020 -3.08175 D21 -0.98034 -0.00047 0.00025 -0.00004 0.00020 -0.98014 D22 -2.07424 0.00047 0.00008 0.00007 0.00015 -2.07410 D23 0.02509 0.00047 0.00008 0.00006 0.00014 0.02523 D24 2.12669 0.00047 0.00009 0.00005 0.00014 2.12684 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.804170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3363 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0824 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4915 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5107 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3363 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5107 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.0436 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.1585 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.7749 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.3641 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.235 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.3698 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.3636 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3675 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.2379 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.1591 -DE/DX = 0.0 ! ! A11 A(3,4,6) 121.0455 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.7723 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.314 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.653 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7995 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8397 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1657 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8862 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.6524 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.8015 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.315 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8848 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8381 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.1661 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.3989 -DE/DX = 0.0005 ! ! D2 D(7,1,2,9) -0.5171 -DE/DX = -0.0005 ! ! D3 D(8,1,2,3) -4.4046 -DE/DX = 0.0005 ! ! D4 D(8,1,2,9) 177.6795 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) -24.0001 -DE/DX = -0.0026 ! ! D6 D(1,2,3,13) 153.9749 -DE/DX = -0.0017 ! ! D7 D(9,2,3,4) 153.9724 -DE/DX = -0.0017 ! ! D8 D(9,2,3,13) -28.0526 -DE/DX = -0.0007 ! ! D9 D(1,2,9,10) 121.8224 -DE/DX = 0.0005 ! ! D10 D(1,2,9,11) -118.8719 -DE/DX = 0.0005 ! ! D11 D(1,2,9,12) 1.4119 -DE/DX = 0.0005 ! ! D12 D(3,2,9,10) -56.1954 -DE/DX = -0.0005 ! ! D13 D(3,2,9,11) 63.1103 -DE/DX = -0.0005 ! ! D14 D(3,2,9,12) -176.6059 -DE/DX = -0.0005 ! ! D15 D(2,3,4,5) -4.4063 -DE/DX = 0.0005 ! ! D16 D(2,3,4,6) 177.4015 -DE/DX = 0.0005 ! ! D17 D(13,3,4,5) 177.6753 -DE/DX = -0.0005 ! ! D18 D(13,3,4,6) -0.5169 -DE/DX = -0.0005 ! ! D19 D(2,3,13,14) 63.1344 -DE/DX = -0.0005 ! ! D20 D(2,3,13,15) -176.5826 -DE/DX = -0.0005 ! ! D21 D(2,3,13,16) -56.1696 -DE/DX = -0.0005 ! ! D22 D(4,3,13,14) -118.8454 -DE/DX = 0.0005 ! ! D23 D(4,3,13,15) 1.4376 -DE/DX = 0.0005 ! ! D24 D(4,3,13,16) 121.8506 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01810083 RMS(Int)= 0.01027513 Iteration 2 RMS(Cart)= 0.00035390 RMS(Int)= 0.01027445 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.01027445 Iteration 1 RMS(Cart)= 0.01096844 RMS(Int)= 0.00622827 Iteration 2 RMS(Cart)= 0.00664760 RMS(Int)= 0.00693136 Iteration 3 RMS(Cart)= 0.00402771 RMS(Int)= 0.00791626 Iteration 4 RMS(Cart)= 0.00243983 RMS(Int)= 0.00865088 Iteration 5 RMS(Cart)= 0.00147776 RMS(Int)= 0.00913372 Iteration 6 RMS(Cart)= 0.00089497 RMS(Int)= 0.00943777 Iteration 7 RMS(Cart)= 0.00054199 RMS(Int)= 0.00962573 Iteration 8 RMS(Cart)= 0.00032821 RMS(Int)= 0.00974088 Iteration 9 RMS(Cart)= 0.00019875 RMS(Int)= 0.00981107 Iteration 10 RMS(Cart)= 0.00012035 RMS(Int)= 0.00985374 Iteration 11 RMS(Cart)= 0.00007288 RMS(Int)= 0.00987964 Iteration 12 RMS(Cart)= 0.00004413 RMS(Int)= 0.00989534 Iteration 13 RMS(Cart)= 0.00002672 RMS(Int)= 0.00990486 Iteration 14 RMS(Cart)= 0.00001618 RMS(Int)= 0.00991063 Iteration 15 RMS(Cart)= 0.00000980 RMS(Int)= 0.00991412 Iteration 16 RMS(Cart)= 0.00000593 RMS(Int)= 0.00991624 Iteration 17 RMS(Cart)= 0.00000359 RMS(Int)= 0.00991752 Iteration 18 RMS(Cart)= 0.00000218 RMS(Int)= 0.00991829 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00991876 Iteration 20 RMS(Cart)= 0.00000080 RMS(Int)= 0.00991905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446919 -0.255620 2.335451 2 6 0 -0.261780 -0.040527 1.756472 3 6 0 1.006798 0.040461 2.536666 4 6 0 1.024699 0.255588 3.855543 5 1 0 0.124215 0.470023 4.416668 6 1 0 1.955619 0.250937 4.409823 7 1 0 -2.361530 -0.250905 1.754656 8 1 0 -1.541524 -0.470028 3.392234 9 6 0 -0.183327 0.228089 0.271889 10 1 0 0.273939 1.201097 0.067304 11 1 0 0.424168 -0.521846 -0.242322 12 1 0 -1.176968 0.218597 -0.176205 13 6 0 2.296280 -0.228094 1.796853 14 1 0 2.481141 0.522000 1.022870 15 1 0 3.144482 -0.218787 2.481443 16 1 0 2.272495 -1.200985 1.296243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336426 0.000000 3 C 2.479693 1.491493 0.000000 4 C 2.946338 2.479679 1.336427 0.000000 5 H 2.706748 2.736110 2.120822 1.082458 0.000000 6 H 4.017074 3.470170 2.110279 1.083448 1.844475 7 H 1.083447 2.110263 3.470168 4.017064 3.712812 8 H 1.082456 2.120833 2.736154 2.706783 2.169758 9 C 2.467575 1.510727 2.565311 3.781886 4.163209 10 H 3.198103 2.163773 2.825228 3.975976 4.412919 11 H 3.196366 2.167342 2.894551 4.213970 4.772837 12 H 2.570247 2.154056 3.487153 4.593876 4.780249 13 C 3.781849 2.565245 1.510698 2.467605 3.473999 14 H 4.213931 2.894516 2.167290 3.196285 4.132272 15 H 4.593868 3.487116 2.154054 2.570343 3.652611 16 H 3.975891 2.825070 2.163753 3.198221 4.140583 6 7 8 9 10 6 H 0.000000 7 H 5.093087 0.000000 8 H 3.712855 1.844474 0.000000 9 C 4.658123 2.678171 3.473992 0.000000 10 H 4.752717 3.449806 4.140498 1.094391 0.000000 11 H 4.958326 3.438232 4.132388 1.093556 1.756977 12 H 5.553899 2.313405 3.652514 1.090046 1.769105 13 C 2.678270 4.658056 4.163233 2.946535 3.020561 14 H 3.438182 4.958261 4.772823 2.783836 2.499204 15 H 2.313586 5.553865 4.780305 4.019470 4.010505 16 H 3.450053 4.752576 4.412960 3.020367 3.357754 11 12 13 14 15 11 H 0.000000 12 H 1.765294 0.000000 13 C 2.783762 4.019445 0.000000 14 H 2.630868 3.861554 1.093556 0.000000 15 H 3.861457 5.092085 1.090045 1.765283 0.000000 16 H 2.498945 4.010251 1.094391 1.756970 1.769116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8065510 3.2562230 2.0510097 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0789267569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 5.10D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000345 -0.000269 -0.000540 Rot= 1.000000 0.000025 0.000000 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.694818874 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312309 -0.004005775 -0.000535330 2 6 -0.001516757 0.010290765 0.000406916 3 6 0.000322598 -0.010291648 0.001535389 4 6 0.000338160 0.004008569 -0.000521922 5 1 0.000373190 0.000090392 0.000176268 6 1 -0.000090220 0.000217312 -0.000058585 7 1 0.000092259 -0.000217821 0.000055666 8 1 -0.000327132 -0.000091664 -0.000250182 9 6 0.000335854 -0.000864411 -0.000207822 10 1 -0.000095197 -0.000093281 0.000065758 11 1 0.000073581 0.000060438 -0.000179938 12 1 0.000056154 -0.000055321 -0.000005269 13 6 0.000037283 0.000862988 -0.000395647 14 1 0.000128166 -0.000060274 -0.000147161 15 1 -0.000020778 0.000056605 -0.000053266 16 1 -0.000019470 0.000093126 0.000115126 ------------------------------------------------------------------- Cartesian Forces: Max 0.010291648 RMS 0.002291523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003533097 RMS 0.000817107 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00274 0.01304 0.01799 0.02993 Eigenvalues --- 0.03098 0.03607 0.03851 0.05850 0.06114 Eigenvalues --- 0.06428 0.06863 0.10999 0.12664 0.12867 Eigenvalues --- 0.13547 0.13904 0.14480 0.14575 0.15218 Eigenvalues --- 0.15941 0.16199 0.17799 0.19073 0.23065 Eigenvalues --- 0.25597 0.29839 0.32231 0.33419 0.33904 Eigenvalues --- 0.34091 0.34156 0.34627 0.34674 0.34837 Eigenvalues --- 0.35496 0.35546 0.35937 0.37792 0.58278 Eigenvalues --- 0.592901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.85061298D-04 EMin= 2.31055833D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02627007 RMS(Int)= 0.00019304 Iteration 2 RMS(Cart)= 0.00050097 RMS(Int)= 0.00004686 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004686 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000915 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001000 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001056 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001091 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52548 0.00031 0.00000 0.00036 0.00036 2.52584 R2 2.04742 -0.00011 0.00000 -0.00032 -0.00032 2.04710 R3 2.04555 -0.00020 0.00000 -0.00036 -0.00036 2.04518 R4 2.81851 0.00098 0.00000 0.00280 0.00280 2.82131 R5 2.85486 0.00017 0.00000 0.00072 0.00072 2.85558 R6 2.52548 0.00030 0.00000 0.00035 0.00035 2.52583 R7 2.85481 0.00017 0.00000 0.00071 0.00071 2.85551 R8 2.04555 -0.00020 0.00000 -0.00039 -0.00039 2.04516 R9 2.04742 -0.00011 0.00000 -0.00035 -0.00035 2.04707 R10 2.06810 -0.00013 0.00000 -0.00021 -0.00021 2.06789 R11 2.06652 0.00008 0.00000 -0.00026 -0.00026 2.06626 R12 2.05989 -0.00005 0.00000 -0.00016 -0.00016 2.05973 R13 2.06652 0.00008 0.00000 -0.00023 -0.00023 2.06629 R14 2.05989 -0.00005 0.00000 -0.00018 -0.00018 2.05971 R15 2.06810 -0.00014 0.00000 -0.00027 -0.00027 2.06783 A1 2.11258 -0.00019 0.00000 -0.00131 -0.00131 2.11128 A2 2.13216 0.00046 0.00000 0.00415 0.00415 2.13631 A3 2.03804 -0.00027 0.00000 -0.00285 -0.00285 2.03520 A4 2.13694 0.00131 0.00000 0.00478 0.00464 2.14158 A5 2.09486 -0.00023 0.00000 -0.00263 -0.00277 2.09209 A6 2.04904 -0.00097 0.00000 -0.00018 -0.00032 2.04872 A7 2.13691 0.00131 0.00000 0.00469 0.00455 2.14147 A8 2.04899 -0.00096 0.00000 -0.00026 -0.00040 2.04859 A9 2.09494 -0.00023 0.00000 -0.00245 -0.00259 2.09234 A10 2.13213 0.00046 0.00000 0.00389 0.00389 2.13603 A11 2.11261 -0.00019 0.00000 -0.00135 -0.00135 2.11126 A12 2.03804 -0.00027 0.00000 -0.00254 -0.00254 2.03550 A13 1.94280 -0.00012 0.00000 0.00112 0.00112 1.94392 A14 1.94872 0.00027 0.00000 0.00124 0.00124 1.94996 A15 1.93379 -0.00001 0.00000 -0.00097 -0.00097 1.93282 A16 1.86471 -0.00007 0.00000 -0.00017 -0.00017 1.86454 A17 1.88785 0.00001 0.00000 -0.00126 -0.00126 1.88659 A18 1.88296 -0.00009 0.00000 -0.00003 -0.00003 1.88293 A19 1.94869 0.00027 0.00000 0.00105 0.00105 1.94974 A20 1.93383 -0.00001 0.00000 -0.00096 -0.00096 1.93287 A21 1.94281 -0.00012 0.00000 0.00102 0.00102 1.94383 A22 1.88295 -0.00009 0.00000 0.00004 0.00005 1.88299 A23 1.86470 -0.00007 0.00000 -0.00005 -0.00005 1.86465 A24 1.88787 0.00002 0.00000 -0.00116 -0.00116 1.88671 D1 3.07657 0.00105 0.00000 0.01896 0.01896 3.09553 D2 0.01060 -0.00068 0.00000 -0.01257 -0.01257 -0.00197 D3 -0.09648 0.00078 0.00000 0.01888 0.01888 -0.07760 D4 3.12073 -0.00096 0.00000 -0.01265 -0.01265 3.10808 D5 -0.31416 -0.00353 0.00000 0.00000 0.00000 -0.31416 D6 2.75377 -0.00181 0.00000 0.03087 0.03091 2.78468 D7 2.75369 -0.00181 0.00000 0.03063 0.03068 2.78437 D8 -0.46156 -0.00009 0.00000 0.06150 0.06159 -0.39997 D9 2.10796 0.00079 0.00000 0.00186 0.00181 2.10977 D10 -2.09293 0.00080 0.00000 0.00323 0.00318 -2.08975 D11 0.00640 0.00086 0.00000 0.00336 0.00331 0.00971 D12 -0.96176 -0.00095 0.00000 -0.02833 -0.02828 -0.99004 D13 1.12054 -0.00095 0.00000 -0.02696 -0.02691 1.09362 D14 -3.06331 -0.00089 0.00000 -0.02683 -0.02678 -3.09010 D15 -0.09648 0.00078 0.00000 0.01912 0.01912 -0.07736 D16 3.07664 0.00105 0.00000 0.01907 0.01907 3.09571 D17 3.12065 -0.00096 0.00000 -0.01264 -0.01264 3.10801 D18 0.01058 -0.00068 0.00000 -0.01268 -0.01269 -0.00210 D19 1.12071 -0.00095 0.00000 -0.02920 -0.02916 1.09156 D20 -3.06316 -0.00089 0.00000 -0.02909 -0.02905 -3.09220 D21 -0.96155 -0.00095 0.00000 -0.03053 -0.03048 -0.99203 D22 -2.09268 0.00080 0.00000 0.00120 0.00116 -2.09152 D23 0.00663 0.00086 0.00000 0.00131 0.00127 0.00790 D24 2.10824 0.00079 0.00000 -0.00013 -0.00017 2.10807 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.061396 0.001800 NO RMS Displacement 0.026275 0.001200 NO Predicted change in Energy=-9.322711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457394 -0.232226 2.333543 2 6 0 -0.266484 -0.028736 1.761820 3 6 0 1.004280 0.028489 2.543392 4 6 0 1.031085 0.232004 3.864149 5 1 0 0.136342 0.437534 4.437261 6 1 0 1.966700 0.226393 4.410090 7 1 0 -2.366652 -0.226439 1.744727 8 1 0 -1.565688 -0.437987 3.390535 9 6 0 -0.177851 0.211175 0.272514 10 1 0 0.282455 1.178919 0.051067 11 1 0 0.430082 -0.549699 -0.224525 12 1 0 -1.169066 0.196189 -0.180572 13 6 0 2.293369 -0.211051 1.792254 14 1 0 2.461285 0.548992 1.024308 15 1 0 3.145195 -0.194029 2.472031 16 1 0 2.284127 -1.179528 1.282993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336616 0.000000 3 C 2.484321 1.492974 0.000000 4 C 2.958174 2.484242 1.336613 0.000000 5 H 2.722903 2.745480 2.123057 1.082250 0.000000 6 H 4.030732 3.473548 2.109497 1.083263 1.842696 7 H 1.083276 2.109522 3.473620 4.030724 3.735716 8 H 1.082265 2.123236 2.745904 2.723312 2.181531 9 C 2.466106 1.511107 2.566651 3.789697 4.182711 10 H 3.198140 2.164818 2.838345 3.999586 4.450808 11 H 3.194850 2.168449 2.885372 4.205891 4.774218 12 H 2.566603 2.153633 3.488774 4.604533 4.804864 13 C 3.789679 2.566517 1.511072 2.466254 3.474117 14 H 4.204812 2.884167 2.168272 3.195411 4.131105 15 H 4.604830 3.488735 2.153629 2.566896 3.648862 16 H 4.000002 2.838876 2.164699 3.197641 4.144548 6 7 8 9 10 6 H 0.000000 7 H 5.107559 0.000000 8 H 3.736129 1.842547 0.000000 9 C 4.660350 2.673905 3.474127 0.000000 10 H 4.769178 3.444021 4.145125 1.094280 0.000000 11 H 4.944003 3.435719 4.130888 1.093416 1.756663 12 H 5.559508 2.306426 3.648602 1.089964 1.768143 13 C 2.674160 4.660289 4.183100 2.931691 3.001253 14 H 3.436888 4.942598 4.773853 2.764842 2.468057 15 H 2.306875 5.559719 4.805786 4.005583 3.992659 16 H 3.443270 4.769835 4.451145 3.002741 3.329655 11 12 13 14 15 11 H 0.000000 12 H 1.765094 0.000000 13 C 2.766572 4.005789 0.000000 14 H 2.625356 3.841310 1.093436 0.000000 15 H 3.843144 5.079510 1.089951 1.765139 0.000000 16 H 2.471190 3.994893 1.094249 1.756726 1.768180 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8105362 3.2593989 2.0427566 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0105611778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.61D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001767 0.006260 0.003039 Rot= 0.999999 -0.000612 0.000003 0.000963 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694914486 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423824 -0.003328635 -0.000338883 2 6 -0.000582997 0.006687994 0.000273725 3 6 0.000008324 -0.006680515 0.000624784 4 6 0.000112711 0.003317266 -0.000569818 5 1 -0.000022267 -0.000029285 0.000017226 6 1 0.000002156 0.000028891 0.000002371 7 1 0.000009528 -0.000021891 -0.000008766 8 1 0.000023487 0.000030434 0.000025536 9 6 0.000015410 0.000016507 -0.000003556 10 1 -0.000017668 -0.000022066 -0.000000588 11 1 0.000020896 -0.000005306 0.000001828 12 1 0.000000850 -0.000013775 -0.000005276 13 6 -0.000020036 0.000026495 -0.000005454 14 1 0.000006866 -0.000018634 -0.000004082 15 1 0.000011670 0.000005641 -0.000002164 16 1 0.000007246 0.000006880 -0.000006883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687994 RMS 0.001533575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815067 RMS 0.000565672 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 58 out of 61 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= -9.56D-05 DEPred=-9.32D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 9.6547D-01 3.3931D-01 Trust test= 1.03D+00 RLast= 1.13D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00272 0.01240 0.01793 0.02992 Eigenvalues --- 0.03085 0.03608 0.03848 0.05853 0.06110 Eigenvalues --- 0.06421 0.06866 0.11005 0.12664 0.12866 Eigenvalues --- 0.13556 0.13925 0.14476 0.14581 0.15221 Eigenvalues --- 0.15940 0.16200 0.17820 0.19088 0.23090 Eigenvalues --- 0.25851 0.29848 0.32285 0.33423 0.33951 Eigenvalues --- 0.34092 0.34156 0.34642 0.34689 0.34837 Eigenvalues --- 0.35495 0.35547 0.35937 0.38103 0.58285 Eigenvalues --- 0.593711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.78945235D-07 EMin= 2.31246992D-03 Quartic linear search produced a step of 0.04607. Iteration 1 RMS(Cart)= 0.00215744 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52584 -0.00004 0.00002 -0.00007 -0.00006 2.52578 R2 2.04710 -0.00000 -0.00001 0.00000 -0.00001 2.04709 R3 2.04518 0.00002 -0.00002 0.00003 0.00001 2.04520 R4 2.82131 -0.00001 0.00013 0.00019 0.00032 2.82163 R5 2.85558 0.00001 0.00003 -0.00014 -0.00011 2.85547 R6 2.52583 -0.00004 0.00002 -0.00007 -0.00006 2.52578 R7 2.85551 0.00001 0.00003 -0.00011 -0.00007 2.85544 R8 2.04516 0.00002 -0.00002 0.00005 0.00003 2.04519 R9 2.04707 0.00000 -0.00002 0.00003 0.00001 2.04708 R10 2.06789 -0.00003 -0.00001 -0.00003 -0.00004 2.06785 R11 2.06626 0.00001 -0.00001 0.00001 -0.00000 2.06625 R12 2.05973 0.00000 -0.00001 0.00001 0.00001 2.05974 R13 2.06629 -0.00001 -0.00001 -0.00003 -0.00005 2.06625 R14 2.05971 0.00001 -0.00001 0.00003 0.00002 2.05973 R15 2.06783 -0.00000 -0.00001 0.00001 -0.00001 2.06783 A1 2.11128 0.00001 -0.00006 0.00007 0.00001 2.11129 A2 2.13631 -0.00003 0.00019 -0.00029 -0.00009 2.13622 A3 2.03520 0.00003 -0.00013 0.00023 0.00010 2.03529 A4 2.14158 -0.00017 0.00021 -0.00067 -0.00047 2.14111 A5 2.09209 0.00018 -0.00013 0.00043 0.00030 2.09238 A6 2.04872 0.00003 -0.00001 0.00026 0.00024 2.04896 A7 2.14147 -0.00016 0.00021 -0.00061 -0.00041 2.14106 A8 2.04859 0.00005 -0.00002 0.00035 0.00033 2.04892 A9 2.09234 0.00015 -0.00012 0.00027 0.00014 2.09248 A10 2.13603 -0.00000 0.00018 -0.00008 0.00010 2.13613 A11 2.11126 0.00001 -0.00006 0.00011 0.00005 2.11131 A12 2.03550 -0.00000 -0.00012 -0.00002 -0.00014 2.03536 A13 1.94392 0.00001 0.00005 -0.00001 0.00004 1.94396 A14 1.94996 -0.00002 0.00006 -0.00012 -0.00007 1.94990 A15 1.93282 0.00001 -0.00004 0.00012 0.00007 1.93289 A16 1.86454 -0.00000 -0.00001 -0.00006 -0.00006 1.86447 A17 1.88659 -0.00000 -0.00006 0.00000 -0.00006 1.88654 A18 1.88293 0.00000 -0.00000 0.00007 0.00007 1.88300 A19 1.94974 0.00002 0.00005 0.00006 0.00011 1.94985 A20 1.93287 0.00001 -0.00004 0.00006 0.00002 1.93289 A21 1.94383 0.00001 0.00005 0.00002 0.00007 1.94390 A22 1.88299 -0.00001 0.00000 -0.00004 -0.00004 1.88295 A23 1.86465 -0.00002 -0.00000 -0.00014 -0.00014 1.86451 A24 1.88671 -0.00000 -0.00005 0.00002 -0.00003 1.88667 D1 3.09553 0.00056 0.00087 0.00084 0.00172 3.09725 D2 -0.00197 -0.00052 -0.00058 0.00024 -0.00034 -0.00231 D3 -0.07760 0.00057 0.00087 0.00134 0.00221 -0.07539 D4 3.10808 -0.00051 -0.00058 0.00074 0.00015 3.10824 D5 -0.31416 -0.00282 0.00000 0.00000 -0.00000 -0.31416 D6 2.78468 -0.00176 0.00142 0.00024 0.00167 2.78635 D7 2.78437 -0.00175 0.00141 0.00059 0.00201 2.78638 D8 -0.39997 -0.00070 0.00284 0.00084 0.00368 -0.39629 D9 2.10977 0.00050 0.00008 -0.00348 -0.00339 2.10637 D10 -2.08975 0.00050 0.00015 -0.00364 -0.00349 -2.09324 D11 0.00971 0.00050 0.00015 -0.00355 -0.00340 0.00631 D12 -0.99004 -0.00052 -0.00130 -0.00402 -0.00533 -0.99537 D13 1.09362 -0.00052 -0.00124 -0.00418 -0.00542 1.08820 D14 -3.09010 -0.00053 -0.00123 -0.00410 -0.00533 -3.09543 D15 -0.07736 0.00057 0.00088 0.00105 0.00193 -0.07543 D16 3.09571 0.00056 0.00088 0.00064 0.00152 3.09723 D17 3.10801 -0.00051 -0.00058 0.00080 0.00022 3.10823 D18 -0.00210 -0.00051 -0.00058 0.00039 -0.00020 -0.00230 D19 1.09156 -0.00051 -0.00134 -0.00100 -0.00234 1.08921 D20 -3.09220 -0.00051 -0.00134 -0.00097 -0.00231 -3.09451 D21 -0.99203 -0.00051 -0.00140 -0.00088 -0.00229 -0.99432 D22 -2.09152 0.00050 0.00005 -0.00079 -0.00074 -2.09226 D23 0.00790 0.00050 0.00006 -0.00076 -0.00070 0.00720 D24 2.10807 0.00051 -0.00001 -0.00067 -0.00068 2.10739 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008180 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-5.786755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457487 -0.230170 2.333924 2 6 0 -0.266668 -0.027616 1.761751 3 6 0 1.004331 0.027629 2.543403 4 6 0 1.030870 0.230230 3.864276 5 1 0 0.135962 0.434620 4.437570 6 1 0 1.966392 0.224641 4.410387 7 1 0 -2.366883 -0.224592 1.745330 8 1 0 -1.565538 -0.434501 3.391224 9 6 0 -0.177816 0.210523 0.272234 10 1 0 0.279624 1.179356 0.049719 11 1 0 0.432878 -0.549119 -0.223295 12 1 0 -1.168658 0.191861 -0.181543 13 6 0 2.293505 -0.210601 1.792073 14 1 0 2.460674 0.549601 1.024155 15 1 0 3.145432 -0.192858 2.471722 16 1 0 2.285166 -1.179002 1.282657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336586 0.000000 3 C 2.484128 1.493141 0.000000 4 C 2.957341 2.484090 1.336584 0.000000 5 H 2.721461 2.745138 2.123105 1.082267 0.000000 6 H 4.030074 3.473538 2.109503 1.083268 1.842635 7 H 1.083271 2.109496 3.473561 4.030077 3.734562 8 H 1.082271 2.123159 2.745285 2.721576 2.178374 9 C 2.466239 1.511048 2.566931 3.789997 4.183145 10 H 3.197172 2.164778 2.840798 4.002006 4.452921 11 H 3.196025 2.168349 2.883369 4.203953 4.772794 12 H 2.566925 2.153635 3.489152 4.605219 4.805951 13 C 3.789977 2.566882 1.511032 2.466294 3.474184 14 H 4.204227 2.883681 2.168295 3.195720 4.131453 15 H 4.605132 3.489096 2.153617 2.567018 3.648999 16 H 4.001612 2.840260 2.164712 3.197491 4.144434 6 7 8 9 10 6 H 0.000000 7 H 5.107016 0.000000 8 H 3.734661 1.842602 0.000000 9 C 4.660702 2.674201 3.474181 0.000000 10 H 4.772011 3.442407 4.144250 1.094258 0.000000 11 H 4.941800 3.437945 4.131773 1.093413 1.756602 12 H 5.560165 2.306949 3.648905 1.089967 1.768092 13 C 2.674324 4.660643 4.183255 2.931669 3.003912 14 H 3.437511 4.942143 4.773034 2.764415 2.470445 15 H 2.307133 5.560060 4.805945 4.005552 3.995238 16 H 3.443041 4.771428 4.452893 3.003001 3.332294 11 12 13 14 15 11 H 0.000000 12 H 1.765138 0.000000 13 C 2.763736 4.005459 0.000000 14 H 2.622075 3.841059 1.093412 0.000000 15 H 3.840311 5.079291 1.089963 1.765103 0.000000 16 H 2.468930 3.994001 1.094246 1.756614 1.768167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8102186 3.2601983 2.0424044 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0112694707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.57D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000095 0.000697 0.000006 Rot= 1.000000 -0.000053 -0.000005 0.000133 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) = -234.694915049 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374335 -0.003270904 -0.000373643 2 6 -0.000473294 0.006413991 0.000320775 3 6 -0.000074118 -0.006418243 0.000568267 4 6 0.000167940 0.003271535 -0.000511942 5 1 0.000001525 -0.000003499 0.000002286 6 1 0.000001278 0.000000952 0.000000699 7 1 0.000001125 -0.000000669 -0.000001719 8 1 0.000003355 0.000004792 -0.000000090 9 6 0.000004608 0.000007231 -0.000003119 10 1 0.000005431 0.000000741 0.000002110 11 1 -0.000004326 -0.000002099 -0.000000002 12 1 -0.000001019 -0.000000539 0.000001982 13 6 -0.000011154 0.000002371 0.000001872 14 1 -0.000001347 0.000002028 -0.000005272 15 1 0.000001196 -0.000003571 0.000000109 16 1 0.000004464 -0.000004117 -0.000002312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006418243 RMS 0.001478743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775811 RMS 0.000556735 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 58 out of 61 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= -5.63D-07 DEPred=-5.79D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.32D-02 DXMaxT set to 5.74D-01 ITU= 0 1 0 Eigenvalues --- 0.00236 0.00285 0.01195 0.01805 0.02984 Eigenvalues --- 0.03023 0.03607 0.03856 0.05850 0.06108 Eigenvalues --- 0.06421 0.06864 0.11004 0.12668 0.12862 Eigenvalues --- 0.13556 0.13906 0.14445 0.14581 0.15220 Eigenvalues --- 0.15945 0.16206 0.17809 0.19083 0.23083 Eigenvalues --- 0.26018 0.29843 0.32481 0.33423 0.33978 Eigenvalues --- 0.34089 0.34165 0.34623 0.34666 0.34837 Eigenvalues --- 0.35496 0.35547 0.35937 0.38096 0.58282 Eigenvalues --- 0.593261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.35322328D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85789 0.14211 Iteration 1 RMS(Cart)= 0.00042425 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52578 -0.00000 0.00001 -0.00002 -0.00001 2.52577 R2 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R3 2.04520 -0.00000 -0.00000 -0.00000 -0.00000 2.04519 R4 2.82163 -0.00001 -0.00004 0.00000 -0.00004 2.82159 R5 2.85547 0.00000 0.00002 -0.00000 0.00001 2.85548 R6 2.52578 -0.00000 0.00001 -0.00001 -0.00001 2.52577 R7 2.85544 -0.00000 0.00001 -0.00002 -0.00001 2.85543 R8 2.04519 -0.00000 -0.00000 0.00000 0.00000 2.04519 R9 2.04708 0.00000 -0.00000 0.00001 0.00000 2.04708 R10 2.06785 0.00000 0.00001 -0.00001 -0.00000 2.06784 R11 2.06625 -0.00000 0.00000 0.00001 0.00001 2.06626 R12 2.05974 -0.00000 -0.00000 -0.00000 -0.00000 2.05974 R13 2.06625 0.00000 0.00001 0.00001 0.00001 2.06626 R14 2.05973 0.00000 -0.00000 0.00001 0.00000 2.05974 R15 2.06783 0.00000 0.00000 0.00001 0.00002 2.06784 A1 2.11129 -0.00000 -0.00000 0.00000 0.00000 2.11129 A2 2.13622 -0.00000 0.00001 -0.00004 -0.00003 2.13619 A3 2.03529 0.00000 -0.00001 0.00004 0.00003 2.03532 A4 2.14111 -0.00002 0.00007 -0.00005 0.00001 2.14112 A5 2.09238 0.00008 -0.00004 0.00009 0.00005 2.09244 A6 2.04896 -0.00002 -0.00003 -0.00003 -0.00007 2.04890 A7 2.14106 -0.00002 0.00006 -0.00003 0.00002 2.14108 A8 2.04892 -0.00002 -0.00005 -0.00001 -0.00006 2.04886 A9 2.09248 0.00008 -0.00002 0.00006 0.00004 2.09252 A10 2.13613 0.00000 -0.00001 0.00002 0.00000 2.13613 A11 2.11131 -0.00000 -0.00001 0.00001 0.00000 2.11131 A12 2.03536 -0.00000 0.00002 -0.00002 -0.00000 2.03536 A13 1.94396 -0.00000 -0.00001 -0.00000 -0.00001 1.94395 A14 1.94990 0.00000 0.00001 -0.00002 -0.00001 1.94989 A15 1.93289 -0.00000 -0.00001 -0.00000 -0.00001 1.93288 A16 1.86447 0.00000 0.00001 0.00000 0.00001 1.86449 A17 1.88654 0.00000 0.00001 0.00004 0.00005 1.88659 A18 1.88300 -0.00000 -0.00001 -0.00002 -0.00003 1.88297 A19 1.94985 -0.00000 -0.00002 0.00002 0.00000 1.94985 A20 1.93289 -0.00000 -0.00000 0.00001 0.00001 1.93290 A21 1.94390 0.00001 -0.00001 0.00004 0.00003 1.94393 A22 1.88295 0.00000 0.00001 0.00002 0.00003 1.88298 A23 1.86451 -0.00000 0.00002 -0.00004 -0.00002 1.86449 A24 1.88667 -0.00000 0.00000 -0.00006 -0.00005 1.88662 D1 3.09725 0.00052 -0.00024 0.00020 -0.00004 3.09721 D2 -0.00231 -0.00052 0.00005 -0.00000 0.00005 -0.00226 D3 -0.07539 0.00052 -0.00031 0.00033 0.00002 -0.07538 D4 3.10824 -0.00051 -0.00002 0.00013 0.00011 3.10834 D5 -0.31416 -0.00278 0.00000 0.00000 0.00000 -0.31416 D6 2.78635 -0.00176 -0.00024 0.00026 0.00003 2.78638 D7 2.78638 -0.00176 -0.00029 0.00020 -0.00009 2.78629 D8 -0.39629 -0.00074 -0.00052 0.00046 -0.00006 -0.39635 D9 2.10637 0.00050 0.00048 0.00049 0.00097 2.10735 D10 -2.09324 0.00049 0.00050 0.00048 0.00097 -2.09227 D11 0.00631 0.00049 0.00048 0.00044 0.00092 0.00724 D12 -0.99537 -0.00049 0.00076 0.00030 0.00106 -0.99431 D13 1.08820 -0.00049 0.00077 0.00029 0.00106 1.08926 D14 -3.09543 -0.00049 0.00076 0.00025 0.00101 -3.09442 D15 -0.07543 0.00052 -0.00027 0.00042 0.00015 -0.07528 D16 3.09723 0.00052 -0.00022 0.00027 0.00005 3.09728 D17 3.10823 -0.00052 -0.00003 0.00015 0.00012 3.10835 D18 -0.00230 -0.00052 0.00003 -0.00000 0.00003 -0.00227 D19 1.08921 -0.00049 0.00033 -0.00056 -0.00023 1.08899 D20 -3.09451 -0.00049 0.00033 -0.00051 -0.00018 -3.09469 D21 -0.99432 -0.00049 0.00033 -0.00055 -0.00022 -0.99454 D22 -2.09226 0.00049 0.00010 -0.00030 -0.00020 -2.09246 D23 0.00720 0.00049 0.00010 -0.00025 -0.00015 0.00705 D24 2.10739 0.00049 0.00010 -0.00029 -0.00019 2.10720 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001830 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.024194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457492 -0.230331 2.333914 2 6 0 -0.266675 -0.027709 1.761768 3 6 0 1.004291 0.027641 2.543424 4 6 0 1.030830 0.230273 3.864289 5 1 0 0.135900 0.434487 4.437611 6 1 0 1.966365 0.224807 4.410384 7 1 0 -2.366879 -0.224789 1.745304 8 1 0 -1.565524 -0.434630 3.391221 9 6 0 -0.177736 0.210527 0.272265 10 1 0 0.280592 1.178957 0.049837 11 1 0 0.432203 -0.549638 -0.223401 12 1 0 -1.168637 0.192795 -0.181418 13 6 0 2.293442 -0.210490 1.792037 14 1 0 2.460412 0.549600 1.023955 15 1 0 3.145426 -0.192511 2.471612 16 1 0 2.285266 -1.178989 1.282786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336582 0.000000 3 C 2.484113 1.493119 0.000000 4 C 2.957355 2.484083 1.336580 0.000000 5 H 2.721475 2.745147 2.123104 1.082267 0.000000 6 H 4.030096 3.473528 2.109502 1.083270 1.842636 7 H 1.083272 2.109494 3.473543 4.030087 3.734577 8 H 1.082269 2.123137 2.745251 2.721570 2.178335 9 C 2.466278 1.511055 2.566866 3.789942 4.183137 10 H 3.197505 2.164776 2.840290 4.001612 4.452834 11 H 3.195741 2.168349 2.883723 4.204263 4.772980 12 H 2.566976 2.153632 3.489077 4.605085 4.805795 13 C 3.789924 2.566812 1.511026 2.466311 3.474197 14 H 4.204076 2.883515 2.168298 3.195805 4.131544 15 H 4.605132 3.489051 2.153621 2.567063 3.649045 16 H 4.001631 2.840294 2.164731 3.197466 4.144394 6 7 8 9 10 6 H 0.000000 7 H 5.107033 0.000000 8 H 3.734674 1.842619 0.000000 9 C 4.660623 2.674265 3.474201 0.000000 10 H 4.771436 3.442995 4.144473 1.094256 0.000000 11 H 4.942204 3.437468 4.131541 1.093417 1.756612 12 H 5.560028 2.307036 3.648963 1.089967 1.768123 13 C 2.674361 4.660577 4.183210 2.931498 3.002896 14 H 3.437655 4.941939 4.772925 2.764025 2.469132 15 H 2.307202 5.560043 4.805971 4.005368 3.994145 16 H 3.442994 4.771464 4.452881 3.003046 3.331484 11 12 13 14 15 11 H 0.000000 12 H 1.765123 0.000000 13 C 2.764276 4.005390 0.000000 14 H 2.622566 3.840603 1.093419 0.000000 15 H 3.840861 5.079190 1.089965 1.765129 0.000000 16 H 2.469519 3.994387 1.094255 1.756612 1.768140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8101136 3.2603634 2.0424593 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0127722420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.57D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000004 -0.000027 0.000003 Rot= 1.000000 -0.000002 0.000003 -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) = -234.694915056 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373000 -0.003267071 -0.000377496 2 6 -0.000475739 0.006423337 0.000315187 3 6 -0.000067578 -0.006422414 0.000566980 4 6 0.000171123 0.003265487 -0.000507942 5 1 0.000001989 0.000000540 0.000001263 6 1 0.000000213 0.000000842 -0.000000005 7 1 0.000000719 0.000000229 0.000000090 8 1 0.000000606 0.000000181 -0.000000256 9 6 -0.000002797 0.000001595 0.000000457 10 1 -0.000002638 -0.000000849 -0.000000692 11 1 0.000000613 -0.000000973 0.000000850 12 1 -0.000001118 0.000000184 0.000000435 13 6 0.000001195 0.000000888 0.000000737 14 1 0.000001244 -0.000001602 0.000001660 15 1 0.000000708 -0.000000024 -0.000000453 16 1 -0.000001538 -0.000000350 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423337 RMS 0.001479474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777159 RMS 0.000557000 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.13D-09 DEPred=-1.02D-08 R= 6.96D-01 Trust test= 6.96D-01 RLast= 2.51D-03 DXMaxT set to 5.74D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00253 0.00320 0.01213 0.01860 0.02919 Eigenvalues --- 0.03005 0.03606 0.03853 0.05849 0.06113 Eigenvalues --- 0.06421 0.06854 0.11012 0.12664 0.12840 Eigenvalues --- 0.13574 0.13849 0.14466 0.14602 0.15281 Eigenvalues --- 0.15971 0.16354 0.17779 0.19287 0.23047 Eigenvalues --- 0.26294 0.29835 0.32842 0.33421 0.33965 Eigenvalues --- 0.34120 0.34209 0.34648 0.34796 0.35122 Eigenvalues --- 0.35496 0.35550 0.35931 0.38569 0.58269 Eigenvalues --- 0.592281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.03991599D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65758 0.30609 0.03633 Iteration 1 RMS(Cart)= 0.00011369 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52577 -0.00000 0.00000 -0.00000 0.00000 2.52577 R2 2.04709 -0.00000 -0.00000 -0.00000 -0.00000 2.04709 R3 2.04519 -0.00000 0.00000 -0.00000 -0.00000 2.04519 R4 2.82159 0.00001 0.00000 0.00000 0.00001 2.82159 R5 2.85548 -0.00000 -0.00000 -0.00000 -0.00000 2.85548 R6 2.52577 -0.00000 0.00000 -0.00001 -0.00000 2.52577 R7 2.85543 0.00000 0.00001 -0.00000 0.00000 2.85543 R8 2.04519 -0.00000 -0.00000 0.00000 -0.00000 2.04519 R9 2.04708 -0.00000 -0.00000 0.00000 -0.00000 2.04708 R10 2.06784 -0.00000 0.00000 -0.00000 -0.00000 2.06784 R11 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 R12 2.05974 0.00000 0.00000 0.00000 0.00000 2.05974 R13 2.06626 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 R14 2.05974 0.00000 -0.00000 0.00000 0.00000 2.05974 R15 2.06784 0.00000 -0.00001 0.00000 -0.00000 2.06784 A1 2.11129 -0.00000 -0.00000 -0.00001 -0.00001 2.11128 A2 2.13619 0.00000 0.00001 -0.00001 0.00000 2.13619 A3 2.03532 0.00000 -0.00001 0.00002 0.00001 2.03533 A4 2.14112 -0.00002 0.00001 -0.00001 0.00000 2.14113 A5 2.09244 0.00007 -0.00003 0.00001 -0.00002 2.09242 A6 2.04890 -0.00001 0.00001 -0.00000 0.00001 2.04891 A7 2.14108 -0.00002 0.00001 0.00000 0.00001 2.14109 A8 2.04886 -0.00001 0.00001 0.00000 0.00001 2.04887 A9 2.09252 0.00006 -0.00002 -0.00000 -0.00002 2.09250 A10 2.13613 0.00000 -0.00001 0.00002 0.00001 2.13614 A11 2.11131 -0.00000 -0.00000 0.00000 0.00000 2.11131 A12 2.03536 -0.00000 0.00001 -0.00002 -0.00001 2.03535 A13 1.94395 0.00000 0.00000 0.00000 0.00000 1.94396 A14 1.94989 -0.00000 0.00001 -0.00001 -0.00000 1.94989 A15 1.93288 -0.00000 0.00000 -0.00000 -0.00000 1.93288 A16 1.86449 0.00000 -0.00000 0.00000 0.00000 1.86449 A17 1.88659 -0.00000 -0.00002 0.00000 -0.00001 1.88658 A18 1.88297 0.00000 0.00001 0.00000 0.00001 1.88298 A19 1.94985 0.00000 -0.00001 0.00001 0.00001 1.94986 A20 1.93290 -0.00000 -0.00000 -0.00000 -0.00000 1.93290 A21 1.94393 -0.00000 -0.00001 0.00000 -0.00001 1.94392 A22 1.88298 -0.00000 -0.00001 0.00000 -0.00001 1.88298 A23 1.86449 0.00000 0.00001 -0.00001 0.00000 1.86449 A24 1.88662 0.00000 0.00002 -0.00001 0.00001 1.88663 D1 3.09721 0.00052 -0.00005 0.00005 0.00000 3.09721 D2 -0.00226 -0.00052 -0.00000 0.00002 0.00002 -0.00224 D3 -0.07538 0.00052 -0.00009 0.00008 -0.00001 -0.07538 D4 3.10834 -0.00052 -0.00004 0.00005 0.00001 3.10835 D5 -0.31416 -0.00278 -0.00000 0.00000 0.00000 -0.31416 D6 2.78638 -0.00176 -0.00007 0.00002 -0.00005 2.78633 D7 2.78629 -0.00176 -0.00004 0.00003 -0.00002 2.78628 D8 -0.39635 -0.00074 -0.00011 0.00005 -0.00007 -0.39641 D9 2.10735 0.00049 -0.00021 0.00002 -0.00019 2.10716 D10 -2.09227 0.00049 -0.00021 0.00002 -0.00018 -2.09245 D11 0.00724 0.00049 -0.00019 0.00002 -0.00017 0.00706 D12 -0.99431 -0.00049 -0.00017 -0.00000 -0.00017 -0.99448 D13 1.08926 -0.00049 -0.00017 -0.00000 -0.00017 1.08909 D14 -3.09442 -0.00049 -0.00015 -0.00001 -0.00016 -3.09458 D15 -0.07528 0.00052 -0.00012 0.00007 -0.00005 -0.07533 D16 3.09728 0.00052 -0.00007 0.00005 -0.00003 3.09725 D17 3.10835 -0.00052 -0.00005 0.00006 0.00001 3.10835 D18 -0.00227 -0.00052 -0.00000 0.00003 0.00003 -0.00225 D19 1.08899 -0.00049 0.00016 0.00005 0.00021 1.08920 D20 -3.09469 -0.00049 0.00014 0.00006 0.00020 -3.09449 D21 -0.99454 -0.00049 0.00016 0.00005 0.00021 -0.99434 D22 -2.09246 0.00049 0.00010 0.00007 0.00016 -2.09230 D23 0.00705 0.00049 0.00008 0.00008 0.00015 0.00720 D24 2.10720 0.00049 0.00009 0.00006 0.00015 2.10735 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-7.539719D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4931 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5111 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3366 -DE/DX = 0.0 ! ! R7 R(3,13) 1.511 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0823 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,12) 1.09 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9679 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.3944 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.6154 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6774 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8878 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 117.3931 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.6749 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.3909 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8925 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.3915 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.9689 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.6174 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.3802 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7203 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.7459 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8272 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0936 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8864 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.7181 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.7473 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.3788 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.887 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8273 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.0954 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.4569 -DE/DX = 0.0005 ! ! D2 D(7,1,2,9) -0.1294 -DE/DX = -0.0005 ! ! D3 D(8,1,2,3) -4.3187 -DE/DX = 0.0005 ! ! D4 D(8,1,2,9) 178.095 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) -18.0002 -DE/DX = -0.0028 ! ! D6 D(1,2,3,13) 159.648 -DE/DX = -0.0018 ! ! D7 D(9,2,3,4) 159.6429 -DE/DX = -0.0018 ! ! D8 D(9,2,3,13) -22.7089 -DE/DX = -0.0007 ! ! D9 D(1,2,9,10) 120.742 -DE/DX = 0.0005 ! ! D10 D(1,2,9,11) -119.8782 -DE/DX = 0.0005 ! ! D11 D(1,2,9,12) 0.4145 -DE/DX = 0.0005 ! ! D12 D(3,2,9,10) -56.9698 -DE/DX = -0.0005 ! ! D13 D(3,2,9,11) 62.41 -DE/DX = -0.0005 ! ! D14 D(3,2,9,12) -177.2973 -DE/DX = -0.0005 ! ! D15 D(2,3,4,5) -4.3134 -DE/DX = 0.0005 ! ! D16 D(2,3,4,6) 177.461 -DE/DX = 0.0005 ! ! D17 D(13,3,4,5) 178.0952 -DE/DX = -0.0005 ! ! D18 D(13,3,4,6) -0.1303 -DE/DX = -0.0005 ! ! D19 D(2,3,13,14) 62.3943 -DE/DX = -0.0005 ! ! D20 D(2,3,13,15) -177.3127 -DE/DX = -0.0005 ! ! D21 D(2,3,13,16) -56.9831 -DE/DX = -0.0005 ! ! D22 D(4,3,13,14) -119.8891 -DE/DX = 0.0005 ! ! D23 D(4,3,13,15) 0.4039 -DE/DX = 0.0005 ! ! D24 D(4,3,13,16) 120.7335 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01801686 RMS(Int)= 0.01026486 Iteration 2 RMS(Cart)= 0.00035561 RMS(Int)= 0.01026418 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.01026418 Iteration 1 RMS(Cart)= 0.01089642 RMS(Int)= 0.00620927 Iteration 2 RMS(Cart)= 0.00659100 RMS(Int)= 0.00691090 Iteration 3 RMS(Cart)= 0.00398531 RMS(Int)= 0.00789137 Iteration 4 RMS(Cart)= 0.00240916 RMS(Int)= 0.00862087 Iteration 5 RMS(Cart)= 0.00145612 RMS(Int)= 0.00909922 Iteration 6 RMS(Cart)= 0.00088000 RMS(Int)= 0.00939977 Iteration 7 RMS(Cart)= 0.00053179 RMS(Int)= 0.00958515 Iteration 8 RMS(Cart)= 0.00032136 RMS(Int)= 0.00969846 Iteration 9 RMS(Cart)= 0.00019419 RMS(Int)= 0.00976739 Iteration 10 RMS(Cart)= 0.00011734 RMS(Int)= 0.00980920 Iteration 11 RMS(Cart)= 0.00007090 RMS(Int)= 0.00983452 Iteration 12 RMS(Cart)= 0.00004284 RMS(Int)= 0.00984984 Iteration 13 RMS(Cart)= 0.00002589 RMS(Int)= 0.00985911 Iteration 14 RMS(Cart)= 0.00001564 RMS(Int)= 0.00986471 Iteration 15 RMS(Cart)= 0.00000945 RMS(Int)= 0.00986809 Iteration 16 RMS(Cart)= 0.00000571 RMS(Int)= 0.00987014 Iteration 17 RMS(Cart)= 0.00000345 RMS(Int)= 0.00987138 Iteration 18 RMS(Cart)= 0.00000209 RMS(Int)= 0.00987213 Iteration 19 RMS(Cart)= 0.00000126 RMS(Int)= 0.00987258 Iteration 20 RMS(Cart)= 0.00000076 RMS(Int)= 0.00987285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461543 -0.190029 2.337603 2 6 0 -0.265549 -0.036926 1.760685 3 6 0 1.004751 0.036885 2.541926 4 6 0 1.029379 0.190004 3.869563 5 1 0 0.131642 0.356049 4.450885 6 1 0 1.965614 0.181075 4.414412 7 1 0 -2.370130 -0.181049 1.747800 8 1 0 -1.575436 -0.356113 3.401035 9 6 0 -0.177386 0.174193 0.267029 10 1 0 0.294544 1.131767 0.026642 11 1 0 0.419846 -0.603390 -0.217011 12 1 0 -1.169753 0.163300 -0.183663 13 6 0 2.297950 -0.174184 1.789358 14 1 0 2.460487 0.603501 1.038090 15 1 0 3.147894 -0.163402 2.471640 16 1 0 2.299476 -1.131679 1.259594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336666 0.000000 3 C 2.485125 1.493134 0.000000 4 C 2.948901 2.485096 1.336664 0.000000 5 H 2.702295 2.747611 2.123278 1.082331 0.000000 6 H 4.024457 3.473885 2.109562 1.083271 1.842661 7 H 1.083272 2.109549 3.473896 4.024452 3.722096 8 H 1.082332 2.123307 2.747705 2.702374 2.126846 9 C 2.463533 1.511077 2.567384 3.799313 4.199193 10 H 3.189283 2.164821 2.833693 4.024294 4.494686 11 H 3.199461 2.168394 2.892023 4.207266 4.774184 12 H 2.562570 2.153640 3.489024 4.611457 4.817656 13 C 3.799291 2.567331 1.511051 2.463566 3.472430 14 H 4.207226 2.891983 2.168351 3.199420 4.139073 15 H 4.611462 3.488989 2.153629 2.562653 3.644862 16 H 4.024186 2.833537 2.164770 3.189346 4.134873 6 7 8 9 10 6 H 0.000000 7 H 5.103001 0.000000 8 H 3.722169 1.842653 0.000000 9 C 4.668328 2.669645 3.472429 0.000000 10 H 4.790492 3.433126 4.134869 1.094281 0.000000 11 H 4.945185 3.438433 4.139149 1.093442 1.756655 12 H 5.565351 2.300006 3.644780 1.089970 1.768141 13 C 2.669750 4.668270 4.199253 2.926797 2.970911 14 H 3.438444 4.945106 4.774206 2.781586 2.448143 15 H 2.300177 5.565325 4.817755 4.003969 3.974554 16 H 3.433316 4.790330 4.494688 2.970747 3.265442 11 12 13 14 15 11 H 0.000000 12 H 1.765149 0.000000 13 C 2.781547 4.003957 0.000000 14 H 2.682551 3.855529 1.093442 0.000000 15 H 3.855473 5.079315 1.089968 1.765144 0.000000 16 H 2.447950 3.974357 1.094280 1.756655 1.768171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8194758 3.2742104 2.0330143 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0463009962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 4.04D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000188 -0.000261 -0.000314 Rot= 1.000000 0.000027 -0.000001 -0.000038 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) = -234.694084664 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268593 -0.004102161 -0.000265309 2 6 -0.001377091 0.010734254 0.000165434 3 6 0.000475485 -0.010730343 0.001298505 4 6 0.000119078 0.004099567 -0.000364599 5 1 0.000324718 -0.000041787 0.000187172 6 1 -0.000083523 0.000268348 -0.000049249 7 1 0.000081612 -0.000267739 0.000053705 8 1 -0.000310303 0.000041235 -0.000205762 9 6 0.000362929 -0.000898334 -0.000211016 10 1 -0.000094240 -0.000103139 0.000075157 11 1 0.000063772 0.000044512 -0.000190247 12 1 0.000054936 -0.000062573 0.000000248 13 6 0.000024300 0.000900047 -0.000418526 14 1 0.000139934 -0.000044638 -0.000144031 15 1 -0.000023831 0.000061393 -0.000048426 16 1 -0.000026369 0.000101357 0.000116943 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734254 RMS 0.002374721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455588 RMS 0.000785000 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00254 0.00320 0.01215 0.01867 0.02919 Eigenvalues --- 0.03006 0.03606 0.03853 0.05849 0.06113 Eigenvalues --- 0.06420 0.06854 0.11011 0.12663 0.12839 Eigenvalues --- 0.13573 0.13845 0.14463 0.14596 0.15279 Eigenvalues --- 0.15971 0.16354 0.17753 0.19275 0.23013 Eigenvalues --- 0.26276 0.29826 0.32829 0.33421 0.33963 Eigenvalues --- 0.34120 0.34208 0.34648 0.34796 0.35113 Eigenvalues --- 0.35496 0.35549 0.35931 0.38546 0.58268 Eigenvalues --- 0.592251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.34914169D-04 EMin= 2.53517299D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03145383 RMS(Int)= 0.00027591 Iteration 2 RMS(Cart)= 0.00074078 RMS(Int)= 0.00006506 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006506 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000880 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000962 Iteration 5 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001015 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52593 0.00028 0.00000 0.00031 0.00031 2.52624 R2 2.04709 -0.00010 0.00000 -0.00030 -0.00030 2.04679 R3 2.04531 -0.00018 0.00000 -0.00035 -0.00035 2.04496 R4 2.82161 0.00084 0.00000 0.00298 0.00298 2.82460 R5 2.85552 0.00020 0.00000 0.00057 0.00057 2.85610 R6 2.52593 0.00028 0.00000 0.00032 0.00032 2.52625 R7 2.85547 0.00020 0.00000 0.00057 0.00057 2.85605 R8 2.04531 -0.00017 0.00000 -0.00033 -0.00033 2.04497 R9 2.04709 -0.00010 0.00000 -0.00030 -0.00030 2.04679 R10 2.06789 -0.00015 0.00000 -0.00035 -0.00035 2.06755 R11 2.06631 0.00009 0.00000 -0.00024 -0.00024 2.06606 R12 2.05974 -0.00005 0.00000 -0.00015 -0.00015 2.05960 R13 2.06631 0.00009 0.00000 -0.00024 -0.00024 2.06606 R14 2.05974 -0.00005 0.00000 -0.00015 -0.00015 2.05959 R15 2.06789 -0.00015 0.00000 -0.00032 -0.00032 2.06757 A1 2.11125 -0.00018 0.00000 -0.00116 -0.00116 2.11009 A2 2.13626 0.00042 0.00000 0.00389 0.00389 2.14015 A3 2.03529 -0.00025 0.00000 -0.00265 -0.00265 2.03264 A4 2.14249 0.00102 0.00000 0.00364 0.00344 2.14593 A5 2.08845 -0.00004 0.00000 -0.00171 -0.00192 2.08653 A6 2.04952 -0.00086 0.00000 0.00066 0.00045 2.04997 A7 2.14245 0.00102 0.00000 0.00364 0.00344 2.14590 A8 2.04948 -0.00086 0.00000 0.00069 0.00048 2.04996 A9 2.08853 -0.00004 0.00000 -0.00176 -0.00196 2.08657 A10 2.13621 0.00043 0.00000 0.00396 0.00395 2.14017 A11 2.11128 -0.00018 0.00000 -0.00118 -0.00118 2.11010 A12 2.03531 -0.00025 0.00000 -0.00269 -0.00269 2.03261 A13 1.94396 -0.00012 0.00000 0.00129 0.00129 1.94525 A14 1.94990 0.00028 0.00000 0.00114 0.00114 1.95103 A15 1.93286 -0.00001 0.00000 -0.00106 -0.00106 1.93180 A16 1.86449 -0.00007 0.00000 -0.00013 -0.00013 1.86436 A17 1.88658 0.00002 0.00000 -0.00129 -0.00128 1.88530 A18 1.88298 -0.00010 0.00000 -0.00003 -0.00003 1.88295 A19 1.94987 0.00028 0.00000 0.00119 0.00119 1.95106 A20 1.93288 -0.00002 0.00000 -0.00108 -0.00108 1.93180 A21 1.94392 -0.00012 0.00000 0.00128 0.00128 1.94520 A22 1.88297 -0.00010 0.00000 0.00007 0.00007 1.88304 A23 1.86449 -0.00007 0.00000 -0.00017 -0.00017 1.86432 A24 1.88663 0.00002 0.00000 -0.00136 -0.00136 1.88528 D1 3.07760 0.00111 0.00000 0.02417 0.02417 3.10177 D2 0.01734 -0.00065 0.00000 -0.01434 -0.01434 0.00300 D3 -0.09499 0.00091 0.00000 0.02754 0.02753 -0.06745 D4 3.12793 -0.00086 0.00000 -0.01098 -0.01097 3.11696 D5 -0.20944 -0.00346 0.00000 0.00000 -0.00000 -0.20944 D6 2.85259 -0.00170 0.00000 0.03745 0.03749 2.89008 D7 2.85253 -0.00170 0.00000 0.03760 0.03764 2.89017 D8 -0.36862 0.00006 0.00000 0.07505 0.07513 -0.29349 D9 2.08861 0.00080 0.00000 0.00299 0.00295 2.09155 D10 -2.11099 0.00082 0.00000 0.00447 0.00443 -2.10656 D11 -0.01149 0.00086 0.00000 0.00447 0.00443 -0.00706 D12 -0.97594 -0.00095 0.00000 -0.03365 -0.03361 -1.00955 D13 1.10765 -0.00094 0.00000 -0.03217 -0.03213 1.07552 D14 -3.07603 -0.00089 0.00000 -0.03217 -0.03213 -3.10816 D15 -0.09494 0.00091 0.00000 0.02756 0.02756 -0.06738 D16 3.07765 0.00111 0.00000 0.02418 0.02417 3.10182 D17 3.12793 -0.00085 0.00000 -0.01081 -0.01080 3.11713 D18 0.01733 -0.00065 0.00000 -0.01419 -0.01419 0.00314 D19 1.10775 -0.00094 0.00000 -0.03294 -0.03290 1.07486 D20 -3.07594 -0.00089 0.00000 -0.03279 -0.03275 -3.10869 D21 -0.97579 -0.00095 0.00000 -0.03438 -0.03434 -1.01014 D22 -2.11084 0.00081 0.00000 0.00356 0.00352 -2.10731 D23 -0.01135 0.00086 0.00000 0.00371 0.00367 -0.00768 D24 2.08880 0.00080 0.00000 0.00211 0.00208 2.09088 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.084801 0.001800 NO RMS Displacement 0.031446 0.001200 NO Predicted change in Energy=-1.192527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470458 -0.160613 2.336306 2 6 0 -0.269839 -0.021948 1.764994 3 6 0 1.002811 0.022003 2.547678 4 6 0 1.034533 0.160518 3.876937 5 1 0 0.141500 0.311174 4.469264 6 1 0 1.974604 0.151587 4.414823 7 1 0 -2.374577 -0.151625 1.739963 8 1 0 -1.596203 -0.311473 3.400484 9 6 0 -0.173019 0.153610 0.266969 10 1 0 0.303276 1.103197 0.005286 11 1 0 0.422568 -0.637395 -0.196629 12 1 0 -1.163529 0.136756 -0.187419 13 6 0 2.296025 -0.153493 1.785449 14 1 0 2.440749 0.637163 1.044335 15 1 0 3.148446 -0.136109 2.464373 16 1 0 2.314901 -1.103350 1.242774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336829 0.000000 3 C 2.488993 1.494712 0.000000 4 C 2.958319 2.488973 1.336833 0.000000 5 H 2.714867 2.755585 2.125552 1.082154 0.000000 6 H 4.035611 3.476958 2.108887 1.083113 1.840843 7 H 1.083114 2.108877 3.476966 4.035606 3.740843 8 H 1.082148 2.125534 2.755605 2.714877 2.132977 9 C 2.462568 1.511381 2.569344 3.806586 4.216993 10 H 3.190142 2.165868 2.849927 4.051304 4.536582 11 H 3.197910 2.169369 2.881442 4.195844 4.769627 12 H 2.559652 2.153086 3.490981 4.620717 4.839237 13 C 3.806559 2.569315 1.511355 2.462577 3.472860 14 H 4.195614 2.881157 2.169361 3.198167 4.137990 15 H 4.620744 3.490965 2.153065 2.559678 3.641617 16 H 4.051359 2.850092 2.165819 3.189909 4.139419 6 7 8 9 10 6 H 0.000000 7 H 5.114898 0.000000 8 H 3.740852 1.840855 0.000000 9 C 4.670865 2.666408 3.472847 0.000000 10 H 4.810709 3.428495 4.139647 1.094098 0.000000 11 H 4.929178 3.436623 4.137738 1.093314 1.756320 12 H 5.570344 2.294471 3.641587 1.089891 1.767105 13 C 2.666457 4.670823 4.216958 2.914836 2.952845 14 H 3.437044 4.928838 4.769521 2.769459 2.421900 15 H 2.294544 5.570349 4.839292 3.993075 3.959543 16 H 3.428201 4.810840 4.536465 2.953285 3.232160 11 12 13 14 15 11 H 0.000000 12 H 1.764964 0.000000 13 C 2.769952 3.993114 0.000000 14 H 2.690268 3.841672 1.093313 0.000000 15 H 3.842216 5.069475 1.089891 1.765020 0.000000 16 H 2.422792 3.960151 1.094112 1.756304 1.767104 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8223160 3.2767818 2.0252673 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9741101080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.38D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.001532 0.007613 0.002503 Rot= 0.999999 -0.000732 0.000001 0.001175 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.694209341 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308339 -0.003057995 -0.000187482 2 6 -0.000419697 0.006132051 0.000176217 3 6 0.000032681 -0.006135782 0.000460681 4 6 0.000030890 0.003058597 -0.000363408 5 1 -0.000011804 -0.000063047 -0.000001724 6 1 0.000009887 0.000034051 -0.000010776 7 1 0.000004936 -0.000033515 -0.000011412 8 1 0.000005061 0.000064173 0.000012658 9 6 0.000043095 0.000005708 -0.000001871 10 1 -0.000000163 -0.000009359 -0.000004700 11 1 0.000019138 -0.000016110 0.000003764 12 1 0.000001270 -0.000006034 -0.000006486 13 6 -0.000016057 -0.000011408 -0.000047504 14 1 -0.000009061 0.000016695 -0.000008435 15 1 0.000006130 0.000009729 -0.000005636 16 1 -0.000004645 0.000012245 -0.000003887 ------------------------------------------------------------------- Cartesian Forces: Max 0.006135782 RMS 0.001404288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527316 RMS 0.000507601 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 59 out of 61 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= -1.25D-04 DEPred=-1.19D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 9.6547D-01 4.0811D-01 Trust test= 1.05D+00 RLast= 1.36D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00320 0.01142 0.01860 0.02888 Eigenvalues --- 0.03003 0.03606 0.03858 0.05852 0.06109 Eigenvalues --- 0.06412 0.06857 0.11021 0.12665 0.12840 Eigenvalues --- 0.13578 0.13861 0.14467 0.14605 0.15291 Eigenvalues --- 0.15973 0.16354 0.17779 0.19286 0.23047 Eigenvalues --- 0.26244 0.29835 0.32832 0.33417 0.33974 Eigenvalues --- 0.34120 0.34210 0.34648 0.34800 0.35127 Eigenvalues --- 0.35496 0.35550 0.35931 0.38701 0.58276 Eigenvalues --- 0.592901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.22181903D-07 EMin= 2.54536390D-03 Quartic linear search produced a step of 0.08078. Iteration 1 RMS(Cart)= 0.00311889 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52624 -0.00005 0.00002 -0.00013 -0.00010 2.52614 R2 2.04679 0.00000 -0.00002 0.00003 0.00001 2.04680 R3 2.04496 0.00000 -0.00003 0.00001 -0.00002 2.04494 R4 2.82460 -0.00005 0.00024 -0.00009 0.00015 2.82475 R5 2.85610 0.00001 0.00005 -0.00007 -0.00002 2.85607 R6 2.52625 -0.00006 0.00003 -0.00014 -0.00012 2.52613 R7 2.85605 0.00001 0.00005 -0.00006 -0.00002 2.85603 R8 2.04497 0.00000 -0.00003 0.00001 -0.00002 2.04496 R9 2.04679 0.00000 -0.00002 0.00004 0.00002 2.04680 R10 2.06755 -0.00001 -0.00003 -0.00001 -0.00003 2.06751 R11 2.06606 0.00002 -0.00002 0.00005 0.00003 2.06609 R12 2.05960 0.00000 -0.00001 0.00003 0.00001 2.05961 R13 2.06606 0.00002 -0.00002 0.00005 0.00003 2.06609 R14 2.05959 0.00000 -0.00001 0.00003 0.00002 2.05961 R15 2.06757 -0.00001 -0.00003 -0.00002 -0.00005 2.06752 A1 2.11009 -0.00001 -0.00009 0.00003 -0.00007 2.11002 A2 2.14015 -0.00000 0.00031 -0.00028 0.00003 2.14018 A3 2.03264 0.00001 -0.00021 0.00028 0.00007 2.03271 A4 2.14593 -0.00007 0.00028 -0.00034 -0.00008 2.14585 A5 2.08653 0.00019 -0.00016 0.00060 0.00042 2.08695 A6 2.04997 -0.00009 0.00004 -0.00024 -0.00022 2.04975 A7 2.14590 -0.00006 0.00028 -0.00029 -0.00003 2.14586 A8 2.04996 -0.00009 0.00004 -0.00027 -0.00025 2.04972 A9 2.08657 0.00019 -0.00016 0.00057 0.00039 2.08696 A10 2.14017 -0.00001 0.00032 -0.00026 0.00006 2.14023 A11 2.11010 -0.00000 -0.00010 0.00007 -0.00003 2.11007 A12 2.03261 0.00001 -0.00022 0.00021 -0.00001 2.03260 A13 1.94525 0.00001 0.00010 0.00004 0.00014 1.94539 A14 1.95103 -0.00003 0.00009 -0.00029 -0.00020 1.95083 A15 1.93180 0.00001 -0.00009 0.00017 0.00008 1.93188 A16 1.86436 -0.00000 -0.00001 0.00000 -0.00001 1.86435 A17 1.88530 -0.00000 -0.00010 0.00003 -0.00007 1.88523 A18 1.88295 0.00000 -0.00000 0.00005 0.00005 1.88300 A19 1.95106 -0.00002 0.00010 -0.00029 -0.00019 1.95086 A20 1.93180 0.00001 -0.00009 0.00014 0.00005 1.93185 A21 1.94520 0.00000 0.00010 0.00004 0.00014 1.94535 A22 1.88304 -0.00000 0.00001 -0.00004 -0.00003 1.88301 A23 1.86432 0.00000 -0.00001 0.00003 0.00002 1.86434 A24 1.88528 0.00000 -0.00011 0.00011 0.00000 1.88528 D1 3.10177 0.00052 0.00195 0.00070 0.00265 3.10442 D2 0.00300 -0.00046 -0.00116 0.00041 -0.00075 0.00225 D3 -0.06745 0.00055 0.00222 0.00186 0.00408 -0.06337 D4 3.11696 -0.00044 -0.00089 0.00157 0.00068 3.11764 D5 -0.20944 -0.00253 -0.00000 0.00000 0.00000 -0.20944 D6 2.89008 -0.00156 0.00303 0.00029 0.00333 2.89341 D7 2.89017 -0.00156 0.00304 0.00031 0.00335 2.89352 D8 -0.29349 -0.00059 0.00607 0.00060 0.00668 -0.28681 D9 2.09155 0.00047 0.00024 -0.00010 0.00013 2.09169 D10 -2.10656 0.00046 0.00036 -0.00027 0.00009 -2.10648 D11 -0.00706 0.00046 0.00036 -0.00028 0.00007 -0.00699 D12 -1.00955 -0.00046 -0.00271 -0.00037 -0.00309 -1.01264 D13 1.07552 -0.00047 -0.00260 -0.00054 -0.00313 1.07239 D14 -3.10816 -0.00047 -0.00260 -0.00056 -0.00315 -3.11131 D15 -0.06738 0.00055 0.00223 0.00170 0.00392 -0.06345 D16 3.10182 0.00052 0.00195 0.00062 0.00258 3.10440 D17 3.11713 -0.00044 -0.00087 0.00142 0.00055 3.11768 D18 0.00314 -0.00046 -0.00115 0.00035 -0.00080 0.00234 D19 1.07486 -0.00047 -0.00266 0.00104 -0.00162 1.07324 D20 -3.10869 -0.00047 -0.00265 0.00090 -0.00175 -3.11044 D21 -1.01014 -0.00046 -0.00277 0.00116 -0.00161 -1.01175 D22 -2.10731 0.00046 0.00028 0.00130 0.00158 -2.10573 D23 -0.00768 0.00046 0.00030 0.00116 0.00145 -0.00623 D24 2.09088 0.00047 0.00017 0.00142 0.00159 2.09246 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010522 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-1.040659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470887 -0.158003 2.336607 2 6 0 -0.270156 -0.020645 1.765343 3 6 0 1.002622 0.020722 2.548111 4 6 0 1.034500 0.158033 3.877431 5 1 0 0.141371 0.305972 4.470282 6 1 0 1.974725 0.149604 4.415072 7 1 0 -2.374851 -0.149589 1.740013 8 1 0 -1.596991 -0.305905 3.401147 9 6 0 -0.172286 0.151651 0.267019 10 1 0 0.304369 1.100517 0.003459 11 1 0 0.423521 -0.640560 -0.194270 12 1 0 -1.162458 0.133978 -0.188090 13 6 0 2.295611 -0.151672 1.784809 14 1 0 2.438959 0.640953 1.045511 15 1 0 3.148419 -0.134872 2.463275 16 1 0 2.315317 -1.100184 1.239867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336774 0.000000 3 C 2.488960 1.494792 0.000000 4 C 2.958205 2.488969 1.336772 0.000000 5 H 2.714262 2.755491 2.125526 1.082145 0.000000 6 H 4.035701 3.477002 2.108824 1.083122 1.840839 7 H 1.083120 2.108794 3.476976 4.035699 3.740760 8 H 1.082138 2.125493 2.755421 2.714190 2.130574 9 C 2.462812 1.511369 2.569228 3.806763 4.217774 10 H 3.190452 2.165944 2.851099 4.053273 4.539865 11 H 3.197965 2.169231 2.879810 4.194018 4.767974 12 H 2.560171 2.153140 3.491017 4.621219 4.840453 13 C 3.806708 2.569184 1.511347 2.462800 3.473032 14 H 4.194300 2.880134 2.169230 3.197732 4.137654 15 H 4.621100 3.490961 2.153102 2.560133 3.642081 16 H 4.052886 2.850649 2.165895 3.190665 4.139915 6 7 8 9 10 6 H 0.000000 7 H 5.115103 0.000000 8 H 3.740680 1.840888 0.000000 9 C 4.670761 2.666786 3.473024 0.000000 10 H 4.812136 3.428790 4.139743 1.094080 0.000000 11 H 4.927132 3.437061 4.137811 1.093330 1.756314 12 H 5.570571 2.295187 3.642106 1.089898 1.767052 13 C 2.666837 4.670677 4.217663 2.913109 2.950631 14 H 3.436697 4.927480 4.768066 2.768405 2.419410 15 H 2.295211 5.570443 4.840224 3.991580 3.957966 16 H 3.429271 4.811596 4.539622 2.949863 3.227336 11 12 13 14 15 11 H 0.000000 12 H 1.765015 0.000000 13 C 2.767758 3.991512 0.000000 14 H 2.690970 3.840443 1.093327 0.000000 15 H 3.839705 5.068104 1.089899 1.765019 0.000000 16 H 2.418035 3.956910 1.094087 1.756308 1.767092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8214748 3.2786506 2.0250612 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9825274580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.32D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000147 0.000535 0.000206 Rot= 1.000000 -0.000047 -0.000002 0.000101 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) = -234.694210395 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238130 -0.002901650 -0.000228615 2 6 -0.000305440 0.005715308 0.000175246 3 6 -0.000010630 -0.005718087 0.000347758 4 6 0.000095134 0.002907365 -0.000305936 5 1 0.000001669 -0.000008236 -0.000001054 6 1 0.000000535 0.000002128 -0.000005571 7 1 0.000000062 -0.000003679 0.000002954 8 1 -0.000006229 0.000006864 -0.000000181 9 6 -0.000019231 0.000005784 -0.000002416 10 1 0.000001071 -0.000001846 -0.000001102 11 1 -0.000005975 0.000002656 -0.000000209 12 1 -0.000001440 0.000000583 0.000001564 13 6 0.000014315 -0.000014405 0.000015110 14 1 -0.000004532 0.000001586 -0.000000048 15 1 0.000000500 0.000000606 -0.000000477 16 1 0.000002061 0.000005023 0.000002975 ------------------------------------------------------------------- Cartesian Forces: Max 0.005718087 RMS 0.001312533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444886 RMS 0.000489828 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-06 DEPred=-1.04D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 9.6547D-01 3.7936D-02 Trust test= 1.01D+00 RLast= 1.26D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00253 0.00323 0.01086 0.01864 0.02796 Eigenvalues --- 0.03000 0.03606 0.03861 0.05843 0.06108 Eigenvalues --- 0.06412 0.06856 0.11026 0.12665 0.12843 Eigenvalues --- 0.13589 0.13862 0.14477 0.14608 0.15361 Eigenvalues --- 0.15972 0.16368 0.17798 0.19556 0.23049 Eigenvalues --- 0.26669 0.29836 0.33025 0.33417 0.33984 Eigenvalues --- 0.34125 0.34213 0.34649 0.34805 0.35402 Eigenvalues --- 0.35496 0.35559 0.35931 0.39132 0.58267 Eigenvalues --- 0.592331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.45390828D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98959 0.01041 Iteration 1 RMS(Cart)= 0.00038097 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52614 -0.00001 0.00000 -0.00001 -0.00001 2.52613 R2 2.04680 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R3 2.04494 -0.00000 0.00000 -0.00001 -0.00001 2.04494 R4 2.82475 0.00003 -0.00000 0.00009 0.00009 2.82484 R5 2.85607 0.00000 0.00000 0.00001 0.00001 2.85608 R6 2.52613 -0.00001 0.00000 -0.00001 -0.00001 2.52612 R7 2.85603 0.00000 0.00000 -0.00001 -0.00001 2.85602 R8 2.04496 -0.00000 0.00000 -0.00001 -0.00001 2.04495 R9 2.04680 -0.00000 -0.00000 -0.00001 -0.00001 2.04680 R10 2.06751 -0.00000 0.00000 -0.00001 -0.00001 2.06750 R11 2.06609 -0.00000 -0.00000 0.00000 0.00000 2.06609 R12 2.05961 0.00000 -0.00000 -0.00001 -0.00001 2.05960 R13 2.06609 0.00000 -0.00000 0.00000 0.00000 2.06609 R14 2.05961 0.00000 -0.00000 0.00000 0.00000 2.05961 R15 2.06752 -0.00001 0.00000 -0.00001 -0.00001 2.06751 A1 2.11002 -0.00000 0.00000 -0.00003 -0.00003 2.10999 A2 2.14018 0.00001 -0.00000 0.00008 0.00008 2.14026 A3 2.03271 -0.00001 -0.00000 -0.00005 -0.00005 2.03265 A4 2.14585 -0.00002 0.00000 0.00001 0.00001 2.14586 A5 2.08695 0.00003 -0.00000 -0.00014 -0.00014 2.08681 A6 2.04975 0.00003 0.00000 0.00013 0.00013 2.04988 A7 2.14586 -0.00003 0.00000 -0.00005 -0.00005 2.14581 A8 2.04972 0.00003 0.00000 0.00015 0.00015 2.04987 A9 2.08696 0.00003 -0.00000 -0.00009 -0.00010 2.08686 A10 2.14023 0.00000 -0.00000 0.00004 0.00004 2.14027 A11 2.11007 -0.00000 0.00000 -0.00004 -0.00004 2.11003 A12 2.03260 0.00000 0.00000 0.00001 0.00001 2.03261 A13 1.94539 0.00000 -0.00000 0.00003 0.00003 1.94542 A14 1.95083 0.00000 0.00000 0.00002 0.00003 1.95086 A15 1.93188 -0.00000 -0.00000 -0.00005 -0.00005 1.93183 A16 1.86435 -0.00000 0.00000 -0.00002 -0.00001 1.86434 A17 1.88523 0.00000 0.00000 0.00002 0.00002 1.88524 A18 1.88300 -0.00000 -0.00000 -0.00001 -0.00001 1.88299 A19 1.95086 -0.00001 0.00000 -0.00002 -0.00002 1.95085 A20 1.93185 0.00000 -0.00000 0.00000 0.00000 1.93186 A21 1.94535 0.00000 -0.00000 0.00002 0.00002 1.94537 A22 1.88301 0.00000 0.00000 0.00002 0.00002 1.88303 A23 1.86434 0.00000 -0.00000 -0.00001 -0.00001 1.86433 A24 1.88528 -0.00000 -0.00000 -0.00002 -0.00002 1.88526 D1 3.10442 0.00046 -0.00003 0.00008 0.00005 3.10447 D2 0.00225 -0.00045 0.00001 0.00011 0.00012 0.00236 D3 -0.06337 0.00046 -0.00004 0.00018 0.00014 -0.06323 D4 3.11764 -0.00045 -0.00001 0.00021 0.00021 3.11785 D5 -0.20944 -0.00244 -0.00000 0.00000 0.00000 -0.20944 D6 2.89341 -0.00155 -0.00003 0.00009 0.00006 2.89347 D7 2.89352 -0.00155 -0.00003 -0.00004 -0.00007 2.89345 D8 -0.28681 -0.00065 -0.00007 0.00006 -0.00001 -0.28683 D9 2.09169 0.00043 -0.00000 0.00040 0.00040 2.09208 D10 -2.10648 0.00043 -0.00000 0.00042 0.00042 -2.10606 D11 -0.00699 0.00043 -0.00000 0.00039 0.00039 -0.00660 D12 -1.01264 -0.00043 0.00003 0.00043 0.00046 -1.01217 D13 1.07239 -0.00043 0.00003 0.00045 0.00048 1.07287 D14 -3.11131 -0.00043 0.00003 0.00042 0.00045 -3.11085 D15 -0.06345 0.00047 -0.00004 0.00034 0.00030 -0.06315 D16 3.10440 0.00046 -0.00003 0.00018 0.00015 3.10455 D17 3.11768 -0.00045 -0.00001 0.00024 0.00023 3.11791 D18 0.00234 -0.00046 0.00001 0.00008 0.00009 0.00243 D19 1.07324 -0.00043 0.00002 -0.00067 -0.00065 1.07259 D20 -3.11044 -0.00044 0.00002 -0.00065 -0.00063 -3.11107 D21 -1.01175 -0.00043 0.00002 -0.00065 -0.00063 -1.01238 D22 -2.10573 0.00043 -0.00002 -0.00058 -0.00059 -2.10632 D23 -0.00623 0.00043 -0.00002 -0.00056 -0.00057 -0.00680 D24 2.09246 0.00043 -0.00002 -0.00056 -0.00058 2.09189 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.792159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3368 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0821 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4948 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5114 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3368 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5113 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0821 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0831 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8954 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.6233 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4655 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.9481 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5733 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.442 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.949 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.4402 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.574 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.6261 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8983 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.4597 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.4629 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7746 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6885 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8196 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.0156 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.888 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.7763 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.687 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.4601 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8885 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8188 -DE/DX = 0.0 ! ! A24 A(15,13,16) 108.0186 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.8703 -DE/DX = 0.0005 ! ! D2 D(7,1,2,9) 0.1287 -DE/DX = -0.0005 ! ! D3 D(8,1,2,3) -3.6308 -DE/DX = 0.0005 ! ! D4 D(8,1,2,9) 178.6276 -DE/DX = -0.0005 ! ! D5 D(1,2,3,4) -12.0002 -DE/DX = -0.0024 ! ! D6 D(1,2,3,13) 165.7801 -DE/DX = -0.0015 ! ! D7 D(9,2,3,4) 165.7866 -DE/DX = -0.0015 ! ! D8 D(9,2,3,13) -16.4332 -DE/DX = -0.0006 ! ! D9 D(1,2,9,10) 119.8448 -DE/DX = 0.0004 ! ! D10 D(1,2,9,11) -120.6922 -DE/DX = 0.0004 ! ! D11 D(1,2,9,12) -0.4003 -DE/DX = 0.0004 ! ! D12 D(3,2,9,10) -58.0198 -DE/DX = -0.0004 ! ! D13 D(3,2,9,11) 61.4432 -DE/DX = -0.0004 ! ! D14 D(3,2,9,12) -178.2649 -DE/DX = -0.0004 ! ! D15 D(2,3,4,5) -3.6355 -DE/DX = 0.0005 ! ! D16 D(2,3,4,6) 177.869 -DE/DX = 0.0005 ! ! D17 D(13,3,4,5) 178.6297 -DE/DX = -0.0005 ! ! D18 D(13,3,4,6) 0.1341 -DE/DX = -0.0005 ! ! D19 D(2,3,13,14) 61.4923 -DE/DX = -0.0004 ! ! D20 D(2,3,13,15) -178.215 -DE/DX = -0.0004 ! ! D21 D(2,3,13,16) -57.9689 -DE/DX = -0.0004 ! ! D22 D(4,3,13,14) -120.6495 -DE/DX = 0.0004 ! ! D23 D(4,3,13,15) -0.3567 -DE/DX = 0.0004 ! ! D24 D(4,3,13,16) 119.8894 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01794345 RMS(Int)= 0.01025615 Iteration 2 RMS(Cart)= 0.00035711 RMS(Int)= 0.01025547 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.01025547 Iteration 1 RMS(Cart)= 0.01083523 RMS(Int)= 0.00619357 Iteration 2 RMS(Cart)= 0.00654362 RMS(Int)= 0.00689405 Iteration 3 RMS(Cart)= 0.00395034 RMS(Int)= 0.00787089 Iteration 4 RMS(Cart)= 0.00238418 RMS(Int)= 0.00859626 Iteration 5 RMS(Cart)= 0.00143869 RMS(Int)= 0.00907105 Iteration 6 RMS(Cart)= 0.00086806 RMS(Int)= 0.00936883 Iteration 7 RMS(Cart)= 0.00052373 RMS(Int)= 0.00955219 Iteration 8 RMS(Cart)= 0.00031597 RMS(Int)= 0.00966408 Iteration 9 RMS(Cart)= 0.00019062 RMS(Int)= 0.00973203 Iteration 10 RMS(Cart)= 0.00011500 RMS(Int)= 0.00977317 Iteration 11 RMS(Cart)= 0.00006938 RMS(Int)= 0.00979805 Iteration 12 RMS(Cart)= 0.00004185 RMS(Int)= 0.00981308 Iteration 13 RMS(Cart)= 0.00002525 RMS(Int)= 0.00982216 Iteration 14 RMS(Cart)= 0.00001523 RMS(Int)= 0.00982763 Iteration 15 RMS(Cart)= 0.00000919 RMS(Int)= 0.00983094 Iteration 16 RMS(Cart)= 0.00000554 RMS(Int)= 0.00983293 Iteration 17 RMS(Cart)= 0.00000334 RMS(Int)= 0.00983414 Iteration 18 RMS(Cart)= 0.00000202 RMS(Int)= 0.00983486 Iteration 19 RMS(Cart)= 0.00000122 RMS(Int)= 0.00983530 Iteration 20 RMS(Cart)= 0.00000073 RMS(Int)= 0.00983556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473987 -0.117967 2.338270 2 6 0 -0.269533 -0.030049 1.764915 3 6 0 1.002757 0.030028 2.547376 4 6 0 1.034386 0.117903 3.880958 5 1 0 0.139700 0.226722 4.480010 6 1 0 1.975571 0.106769 4.416863 7 1 0 -2.376822 -0.106753 1.740012 8 1 0 -1.605013 -0.226897 3.406971 9 6 0 -0.172589 0.115219 0.263643 10 1 0 0.317845 1.052084 -0.017100 11 1 0 0.409973 -0.693750 -0.185375 12 1 0 -1.164016 0.104915 -0.188951 13 6 0 2.298800 -0.115161 1.783566 14 1 0 2.436531 0.693702 1.060936 15 1 0 3.150036 -0.104652 2.464134 16 1 0 2.328146 -1.052114 1.219362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336853 0.000000 3 C 2.489958 1.494850 0.000000 4 C 2.954227 2.489926 1.336849 0.000000 5 H 2.703672 2.757742 2.125707 1.082205 0.000000 6 H 4.033672 3.477361 2.108847 1.083119 1.840869 7 H 1.083120 2.108831 3.477370 4.033666 3.735194 8 H 1.082199 2.125701 2.757786 2.703698 2.097905 9 C 2.460100 1.511396 2.569851 3.813367 4.229386 10 H 3.182365 2.166010 2.844334 4.071975 4.575691 11 H 3.201502 2.169299 2.888456 4.193297 4.762996 12 H 2.555896 2.153116 3.491132 4.625722 4.849093 13 C 3.813349 2.569811 1.511361 2.460105 3.471226 14 H 4.193154 2.888284 2.169257 3.201575 4.145307 15 H 4.625755 3.491121 2.153108 2.555953 3.638089 16 H 4.071953 2.844324 2.165943 3.182271 4.129957 6 7 8 9 10 6 H 0.000000 7 H 5.114141 0.000000 8 H 3.735211 1.840889 0.000000 9 C 4.675884 2.662251 3.471224 0.000000 10 H 4.827183 3.419294 4.130065 1.094101 0.000000 11 H 4.926715 3.437718 4.145247 1.093355 1.756343 12 H 5.574095 2.288362 3.638026 1.089897 1.767080 13 C 2.662327 4.675832 4.229384 2.910499 2.920452 14 H 3.437909 4.926483 4.762926 2.788875 2.404045 15 H 2.288497 5.574093 4.849163 3.991283 3.939018 16 H 3.419259 4.827163 4.575626 2.920571 3.161929 11 12 13 14 15 11 H 0.000000 12 H 1.765027 0.000000 13 C 2.789115 3.991284 0.000000 14 H 2.754134 3.856531 1.093354 0.000000 15 H 3.856796 5.068907 1.089902 1.765056 0.000000 16 H 2.404391 3.939195 1.094106 1.756337 1.767101 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8306370 3.2858777 2.0184748 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9985136479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 3.28D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000099 -0.000229 -0.000124 Rot= 1.000000 0.000017 0.000001 -0.000044 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) = -234.693502271 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178449 -0.003618417 0.000011072 2 6 -0.001014681 0.010030211 -0.000042780 3 6 0.000493257 -0.010027697 0.000887465 4 6 -0.000089755 0.003615852 -0.000148665 5 1 0.000235022 -0.000182032 0.000153753 6 1 -0.000068317 0.000314064 -0.000033785 7 1 0.000060304 -0.000313716 0.000049184 8 1 -0.000242456 0.000184361 -0.000137992 9 6 0.000345307 -0.000951518 -0.000187835 10 1 -0.000086382 -0.000106094 0.000093504 11 1 0.000054525 0.000015072 -0.000190290 12 1 0.000046732 -0.000066930 0.000003379 13 6 0.000017225 0.000949557 -0.000399254 14 1 0.000146615 -0.000015054 -0.000131838 15 1 -0.000027027 0.000066625 -0.000041226 16 1 -0.000048819 0.000105717 0.000115307 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030211 RMS 0.002199204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002888492 RMS 0.000661618 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00253 0.00323 0.01087 0.01871 0.02796 Eigenvalues --- 0.03001 0.03606 0.03860 0.05843 0.06108 Eigenvalues --- 0.06412 0.06856 0.11026 0.12664 0.12842 Eigenvalues --- 0.13589 0.13857 0.14474 0.14602 0.15360 Eigenvalues --- 0.15971 0.16369 0.17772 0.19542 0.23017 Eigenvalues --- 0.26651 0.29827 0.33012 0.33417 0.33983 Eigenvalues --- 0.34125 0.34213 0.34649 0.34805 0.35392 Eigenvalues --- 0.35496 0.35556 0.35931 0.39100 0.58266 Eigenvalues --- 0.592311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23820031D-04 EMin= 2.52792761D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04074992 RMS(Int)= 0.00046456 Iteration 2 RMS(Cart)= 0.00120655 RMS(Int)= 0.00010367 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00010366 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00001254 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00001369 Iteration 5 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001445 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001492 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52629 0.00022 0.00000 0.00014 0.00014 2.52642 R2 2.04680 -0.00008 0.00000 -0.00026 -0.00026 2.04654 R3 2.04506 -0.00013 0.00000 -0.00039 -0.00039 2.04467 R4 2.82486 0.00056 0.00000 0.00355 0.00355 2.82841 R5 2.85613 0.00020 0.00000 0.00050 0.00050 2.85663 R6 2.52628 0.00022 0.00000 0.00009 0.00009 2.52637 R7 2.85606 0.00020 0.00000 0.00030 0.00030 2.85636 R8 2.04507 -0.00013 0.00000 -0.00040 -0.00040 2.04467 R9 2.04680 -0.00008 0.00000 -0.00030 -0.00030 2.04649 R10 2.06755 -0.00015 0.00000 -0.00053 -0.00053 2.06702 R11 2.06614 0.00010 0.00000 -0.00015 -0.00015 2.06599 R12 2.05961 -0.00004 0.00000 -0.00018 -0.00018 2.05943 R13 2.06614 0.00009 0.00000 -0.00011 -0.00011 2.06603 R14 2.05962 -0.00005 0.00000 -0.00012 -0.00012 2.05950 R15 2.06756 -0.00015 0.00000 -0.00057 -0.00057 2.06699 A1 2.10997 -0.00013 0.00000 -0.00132 -0.00133 2.10863 A2 2.14033 0.00033 0.00000 0.00431 0.00430 2.14463 A3 2.03262 -0.00020 0.00000 -0.00279 -0.00281 2.02981 A4 2.14715 0.00059 0.00000 0.00271 0.00239 2.14954 A5 2.08303 0.00015 0.00000 -0.00243 -0.00276 2.08027 A6 2.05045 -0.00064 0.00000 0.00286 0.00254 2.05299 A7 2.14711 0.00059 0.00000 0.00225 0.00191 2.14902 A8 2.05044 -0.00064 0.00000 0.00305 0.00272 2.05316 A9 2.08308 0.00015 0.00000 -0.00209 -0.00243 2.08066 A10 2.14034 0.00033 0.00000 0.00403 0.00402 2.14435 A11 2.11000 -0.00013 0.00000 -0.00142 -0.00144 2.10856 A12 2.03257 -0.00020 0.00000 -0.00240 -0.00241 2.03016 A13 1.94543 -0.00013 0.00000 0.00199 0.00199 1.94742 A14 1.95087 0.00027 0.00000 0.00095 0.00095 1.95182 A15 1.93181 -0.00002 0.00000 -0.00163 -0.00162 1.93019 A16 1.86434 -0.00006 0.00000 -0.00013 -0.00013 1.86421 A17 1.88525 0.00004 0.00000 -0.00125 -0.00125 1.88399 A18 1.88299 -0.00010 0.00000 -0.00001 -0.00000 1.88298 A19 1.95086 0.00027 0.00000 0.00057 0.00057 1.95143 A20 1.93184 -0.00002 0.00000 -0.00117 -0.00116 1.93068 A21 1.94537 -0.00013 0.00000 0.00191 0.00191 1.94729 A22 1.88303 -0.00010 0.00000 0.00030 0.00030 1.88333 A23 1.86433 -0.00006 0.00000 -0.00016 -0.00016 1.86417 A24 1.88527 0.00004 0.00000 -0.00154 -0.00154 1.88373 D1 3.08485 0.00108 0.00000 0.03207 0.03203 3.11688 D2 0.02197 -0.00054 0.00000 -0.01627 -0.01624 0.00573 D3 -0.08286 0.00096 0.00000 0.04138 0.04134 -0.04151 D4 3.13745 -0.00066 0.00000 -0.00696 -0.00693 3.13052 D5 -0.10472 -0.00289 0.00000 0.00000 -0.00000 -0.10472 D6 2.95956 -0.00126 0.00000 0.04851 0.04857 3.00813 D7 2.95954 -0.00126 0.00000 0.04727 0.04734 3.00687 D8 -0.25937 0.00036 0.00000 0.09578 0.09591 -0.16346 D9 2.07356 0.00073 0.00000 0.01152 0.01148 2.08504 D10 -2.12458 0.00074 0.00000 0.01336 0.01332 -2.11126 D11 -0.02512 0.00078 0.00000 0.01288 0.01284 -0.01228 D12 -0.99365 -0.00086 0.00000 -0.03417 -0.03414 -1.02779 D13 1.09140 -0.00084 0.00000 -0.03234 -0.03230 1.05910 D14 -3.09233 -0.00080 0.00000 -0.03282 -0.03278 -3.12511 D15 -0.08278 0.00096 0.00000 0.04273 0.04269 -0.04009 D16 3.08493 0.00108 0.00000 0.03292 0.03288 3.11780 D17 3.13751 -0.00066 0.00000 -0.00687 -0.00683 3.13068 D18 0.02203 -0.00054 0.00000 -0.01668 -0.01664 0.00539 D19 1.09112 -0.00084 0.00000 -0.04154 -0.04151 1.04962 D20 -3.09255 -0.00080 0.00000 -0.04157 -0.04154 -3.13409 D21 -0.99386 -0.00085 0.00000 -0.04303 -0.04300 -1.03687 D22 -2.12484 0.00075 0.00000 0.00531 0.00528 -2.11956 D23 -0.02532 0.00078 0.00000 0.00528 0.00525 -0.02007 D24 2.07336 0.00073 0.00000 0.00382 0.00379 2.07715 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.123559 0.001800 NO RMS Displacement 0.040765 0.001200 NO Predicted change in Energy=-1.663185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480163 -0.080435 2.336880 2 6 0 -0.272589 -0.011304 1.767360 3 6 0 1.002250 0.010387 2.551274 4 6 0 1.038241 0.079602 3.885893 5 1 0 0.146910 0.161337 4.493809 6 1 0 1.982236 0.070904 4.416548 7 1 0 -2.379474 -0.070856 1.733553 8 1 0 -1.621273 -0.163420 3.406418 9 6 0 -0.171861 0.088659 0.262375 10 1 0 0.330321 1.009856 -0.046900 11 1 0 0.399302 -0.740918 -0.162863 12 1 0 -1.163453 0.078770 -0.189638 13 6 0 2.299893 -0.087969 1.782418 14 1 0 2.416405 0.737407 1.074976 15 1 0 3.151312 -0.069132 2.462476 16 1 0 2.353730 -1.012888 1.201008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336925 0.000000 3 C 2.493309 1.496731 0.000000 4 C 2.960981 2.492934 1.336898 0.000000 5 H 2.712593 2.763930 2.127871 1.081995 0.000000 6 H 4.041798 3.479826 2.107909 1.082958 1.839176 7 H 1.082984 2.107997 3.480132 4.041779 3.749072 8 H 1.081993 2.128050 2.764842 2.713294 2.101037 9 C 2.458418 1.511661 2.573659 3.820251 4.244047 10 H 3.185749 2.167443 2.863727 4.102851 4.622950 11 H 3.196458 2.170147 2.880025 4.180182 4.749985 12 H 2.551264 2.152114 3.493929 4.632214 4.864005 13 C 3.820512 2.573668 1.511519 2.458547 3.471186 14 H 4.176663 2.875874 2.169757 3.198953 4.143776 15 H 4.633192 3.494228 2.152365 2.552118 3.633987 16 H 4.105900 2.867312 2.167212 3.183183 4.134174 6 7 8 9 10 6 H 0.000000 7 H 5.122799 0.000000 8 H 3.749739 1.838998 0.000000 9 C 4.679488 2.657699 3.471216 0.000000 10 H 4.851064 3.417739 4.136508 1.093820 0.000000 11 H 4.912814 3.430302 4.141979 1.093276 1.755966 12 H 5.577846 2.280298 3.633163 1.089801 1.765971 13 C 2.657966 4.679653 4.244833 2.907112 2.903591 14 H 3.434942 4.907898 4.748679 2.789323 2.384237 15 H 2.281391 5.578613 4.865951 3.988587 3.926726 16 H 3.413548 4.855332 4.624508 2.910850 3.121371 11 12 13 14 15 11 H 0.000000 12 H 1.764882 0.000000 13 C 2.796910 3.988931 0.000000 14 H 2.790412 3.853367 1.093295 0.000000 15 H 3.862287 5.066832 1.089838 1.765149 0.000000 16 H 2.398729 3.936520 1.093806 1.755945 1.765818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8361717 3.2822711 2.0109630 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8962591881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.39D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000767 0.009287 0.001532 Rot= 0.999999 -0.000934 0.000007 0.001388 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693670093 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098506 -0.001980056 0.000099769 2 6 -0.000068687 0.004027193 0.000097442 3 6 -0.000157491 -0.003970151 0.000180710 4 6 -0.000110116 0.001929800 -0.000049168 5 1 -0.000071016 -0.000009864 -0.000024014 6 1 0.000020887 0.000017304 0.000030572 7 1 -0.000007367 -0.000005696 -0.000013559 8 1 0.000085495 0.000020478 0.000066720 9 6 0.000297698 -0.000052870 0.000038646 10 1 0.000026939 0.000022129 0.000016691 11 1 0.000089686 -0.000065079 0.000018667 12 1 0.000013860 -0.000007683 -0.000039824 13 6 -0.000149736 0.000096595 -0.000309442 14 1 0.000018274 0.000025231 -0.000004874 15 1 -0.000012817 0.000005505 -0.000021455 16 1 -0.000074117 -0.000052838 -0.000086881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027193 RMS 0.000912925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600829 RMS 0.000379158 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 60 out of 61 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= -1.68D-04 DEPred=-1.66D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 9.6547D-01 5.1367D-01 Trust test= 1.01D+00 RLast= 1.71D-01 DXMaxT set to 5.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00322 0.01026 0.01865 0.02783 Eigenvalues --- 0.03000 0.03605 0.03854 0.05845 0.06103 Eigenvalues --- 0.06403 0.06861 0.11042 0.12668 0.12841 Eigenvalues --- 0.13630 0.13862 0.14454 0.14614 0.15412 Eigenvalues --- 0.15973 0.16377 0.17806 0.19571 0.23053 Eigenvalues --- 0.26337 0.29838 0.33001 0.33417 0.33991 Eigenvalues --- 0.34126 0.34216 0.34648 0.34812 0.35450 Eigenvalues --- 0.35503 0.35550 0.35931 0.39750 0.58263 Eigenvalues --- 0.592211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44393682D-05 EMin= 2.60674609D-03 Quartic linear search produced a step of 0.04903. Iteration 1 RMS(Cart)= 0.00904788 RMS(Int)= 0.00005569 Iteration 2 RMS(Cart)= 0.00005937 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52642 0.00001 0.00001 -0.00009 -0.00009 2.52633 R2 2.04654 0.00001 -0.00001 0.00003 0.00002 2.04656 R3 2.04467 0.00005 -0.00002 0.00015 0.00013 2.04480 R4 2.82841 -0.00063 0.00017 -0.00136 -0.00119 2.82722 R5 2.85663 -0.00001 0.00002 -0.00010 -0.00008 2.85655 R6 2.52637 0.00005 0.00000 0.00002 0.00002 2.52639 R7 2.85636 0.00002 0.00001 0.00036 0.00038 2.85673 R8 2.04467 0.00004 -0.00002 0.00013 0.00011 2.04479 R9 2.04649 0.00003 -0.00001 0.00009 0.00008 2.04657 R10 2.06702 0.00003 -0.00003 0.00007 0.00004 2.06707 R11 2.06599 0.00009 -0.00001 0.00009 0.00008 2.06607 R12 2.05943 0.00000 -0.00001 0.00013 0.00012 2.05955 R13 2.06603 0.00002 -0.00001 0.00003 0.00003 2.06606 R14 2.05950 -0.00002 -0.00001 -0.00003 -0.00004 2.05946 R15 2.06699 0.00009 -0.00003 0.00008 0.00005 2.06704 A1 2.10863 0.00005 -0.00007 0.00059 0.00053 2.10916 A2 2.14463 -0.00012 0.00021 -0.00129 -0.00108 2.14354 A3 2.02981 0.00007 -0.00014 0.00071 0.00057 2.03038 A4 2.14954 -0.00006 0.00012 -0.00028 -0.00018 2.14936 A5 2.08027 0.00077 -0.00014 0.00312 0.00297 2.08324 A6 2.05299 -0.00069 0.00012 -0.00275 -0.00265 2.05034 A7 2.14902 0.00003 0.00009 0.00056 0.00063 2.14965 A8 2.05316 -0.00074 0.00013 -0.00318 -0.00307 2.05009 A9 2.08066 0.00072 -0.00012 0.00266 0.00252 2.08318 A10 2.14435 -0.00010 0.00020 -0.00105 -0.00085 2.14350 A11 2.10856 0.00007 -0.00007 0.00070 0.00063 2.10919 A12 2.03016 0.00003 -0.00012 0.00035 0.00023 2.03039 A13 1.94742 -0.00004 0.00010 -0.00054 -0.00044 1.94698 A14 1.95182 -0.00009 0.00005 -0.00083 -0.00079 1.95104 A15 1.93019 0.00010 -0.00008 0.00117 0.00109 1.93128 A16 1.86421 0.00002 -0.00001 0.00010 0.00009 1.86430 A17 1.88399 0.00000 -0.00006 -0.00010 -0.00016 1.88384 A18 1.88298 0.00002 -0.00000 0.00020 0.00020 1.88318 A19 1.95143 0.00001 0.00003 -0.00041 -0.00038 1.95105 A20 1.93068 0.00003 -0.00006 0.00019 0.00014 1.93081 A21 1.94729 -0.00008 0.00009 -0.00041 -0.00032 1.94697 A22 1.88333 -0.00002 0.00001 -0.00034 -0.00032 1.88301 A23 1.86417 0.00000 -0.00001 0.00033 0.00033 1.86449 A24 1.88373 0.00005 -0.00008 0.00067 0.00059 1.88432 D1 3.11688 0.00034 0.00157 0.00190 0.00348 3.12036 D2 0.00573 -0.00033 -0.00080 -0.00178 -0.00258 0.00315 D3 -0.04151 0.00035 0.00203 0.00288 0.00491 -0.03661 D4 3.13052 -0.00031 -0.00034 -0.00081 -0.00115 3.12937 D5 -0.10472 -0.00160 -0.00000 0.00000 0.00000 -0.10472 D6 3.00813 -0.00097 0.00238 0.00142 0.00381 3.01193 D7 3.00687 -0.00092 0.00232 0.00373 0.00605 3.01292 D8 -0.16346 -0.00030 0.00470 0.00515 0.00985 -0.15361 D9 2.08504 0.00034 0.00056 0.00047 0.00103 2.08607 D10 -2.11126 0.00027 0.00065 -0.00034 0.00031 -2.11095 D11 -0.01228 0.00030 0.00063 0.00015 0.00078 -0.01150 D12 -1.02779 -0.00030 -0.00167 -0.00305 -0.00472 -1.03251 D13 1.05910 -0.00036 -0.00158 -0.00386 -0.00544 1.05365 D14 -3.12511 -0.00033 -0.00161 -0.00336 -0.00497 -3.13008 D15 -0.04009 0.00032 0.00209 0.00027 0.00237 -0.03772 D16 3.11780 0.00032 0.00161 0.00014 0.00175 3.11956 D17 3.13068 -0.00030 -0.00033 -0.00108 -0.00142 3.12926 D18 0.00539 -0.00029 -0.00082 -0.00121 -0.00203 0.00335 D19 1.04962 -0.00028 -0.00204 0.01484 0.01281 1.06242 D20 -3.13409 -0.00028 -0.00204 0.01427 0.01224 -3.12185 D21 -1.03687 -0.00024 -0.00211 0.01497 0.01287 -1.02400 D22 -2.11956 0.00031 0.00026 0.01617 0.01643 -2.10312 D23 -0.02007 0.00032 0.00026 0.01561 0.01586 -0.00421 D24 2.07715 0.00035 0.00019 0.01631 0.01649 2.09364 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.032461 0.001800 NO RMS Displacement 0.009050 0.001200 NO Predicted change in Energy=-7.592584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480870 -0.077359 2.338210 2 6 0 -0.273280 -0.009329 1.768698 3 6 0 1.000951 0.010049 2.552459 4 6 0 1.037707 0.078101 3.887129 5 1 0 0.146104 0.158364 4.494947 6 1 0 1.981726 0.069370 4.417826 7 1 0 -2.380435 -0.069387 1.735220 8 1 0 -1.620971 -0.156576 3.408234 9 6 0 -0.167824 0.083857 0.263643 10 1 0 0.335328 1.003841 -0.047744 11 1 0 0.405486 -0.747541 -0.155211 12 1 0 -1.157539 0.071682 -0.192561 13 6 0 2.296510 -0.084516 1.779233 14 1 0 2.416181 0.750926 1.084220 15 1 0 3.149567 -0.080568 2.457454 16 1 0 2.343145 -1.000915 1.183830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336879 0.000000 3 C 2.492584 1.496101 0.000000 4 C 2.960835 2.492805 1.336909 0.000000 5 H 2.711848 2.763410 2.127445 1.082055 0.000000 6 H 4.041769 3.479816 2.108324 1.082999 1.839396 7 H 1.082995 2.108277 3.479649 4.041802 3.748515 8 H 1.082060 2.127447 2.763076 2.711639 2.098258 9 C 2.460469 1.511620 2.571023 3.818768 4.243588 10 H 3.187530 2.167114 2.862121 4.102872 4.624574 11 H 3.197598 2.169587 2.874021 4.173955 4.744672 12 H 2.555691 2.152908 3.492565 4.632819 4.866182 13 C 3.818521 2.570910 1.511719 2.460539 3.472512 14 H 4.176787 2.877446 2.169678 3.195181 4.139739 15 H 4.631973 3.492182 2.152623 2.555210 3.637205 16 H 4.099834 2.858494 2.167182 3.190026 4.139373 6 7 8 9 10 6 H 0.000000 7 H 5.122897 0.000000 8 H 3.748300 1.839392 0.000000 9 C 4.677393 2.661704 3.472448 0.000000 10 H 4.850276 3.421425 4.137325 1.093844 0.000000 11 H 4.905562 3.434382 4.141728 1.093319 1.756079 12 H 5.577692 2.287294 3.637663 1.089865 1.765940 13 C 2.661755 4.677176 4.243288 2.897982 2.892853 14 H 3.430189 4.909607 4.745861 2.792026 2.382280 15 H 2.286786 5.576976 4.864956 3.980568 3.920701 16 H 3.425618 4.846027 4.623321 2.885903 3.093081 11 12 13 14 15 11 H 0.000000 12 H 1.765097 0.000000 13 C 2.785255 3.980304 0.000000 14 H 2.797229 3.855258 1.093311 0.000000 15 H 3.847187 5.059339 1.089819 1.764938 0.000000 16 H 2.368914 3.911483 1.093831 1.756190 1.766202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8289633 3.2918387 2.0127345 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9578847703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.32D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000632 -0.000814 0.000674 Rot= 1.000000 0.000158 -0.000013 0.000013 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693674680 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052237 -0.001755156 -0.000075856 2 6 -0.000090973 0.003446322 0.000033444 3 6 0.000085366 -0.003500261 0.000037067 4 6 0.000021604 0.001780647 -0.000132639 5 1 0.000005283 -0.000001500 -0.000004813 6 1 0.000012074 -0.000009812 -0.000009472 7 1 -0.000002580 0.000005019 -0.000016574 8 1 0.000008464 0.000003962 -0.000011720 9 6 -0.000105962 0.000056940 -0.000009277 10 1 0.000006177 -0.000018076 -0.000012242 11 1 -0.000043181 0.000011351 -0.000005592 12 1 -0.000004398 -0.000007590 0.000029087 13 6 -0.000002630 -0.000064622 0.000165819 14 1 -0.000028778 0.000010047 -0.000029908 15 1 0.000025265 0.000003441 0.000002514 16 1 0.000062033 0.000039286 0.000040162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500261 RMS 0.000796933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483120 RMS 0.000306935 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 60 out of 61 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= -4.59D-06 DEPred=-7.59D-06 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 9.6547D-01 1.1992D-01 Trust test= 6.04D-01 RLast= 4.00D-02 DXMaxT set to 5.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00283 0.00348 0.00930 0.01915 0.02802 Eigenvalues --- 0.03000 0.03606 0.03857 0.05843 0.06107 Eigenvalues --- 0.06409 0.06860 0.11033 0.12673 0.12845 Eigenvalues --- 0.13719 0.13904 0.14498 0.14611 0.15531 Eigenvalues --- 0.15971 0.16453 0.17855 0.19700 0.23057 Eigenvalues --- 0.28084 0.29841 0.33410 0.33886 0.33971 Eigenvalues --- 0.34153 0.34237 0.34655 0.34815 0.35497 Eigenvalues --- 0.35541 0.35931 0.36582 0.40947 0.58301 Eigenvalues --- 0.592901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.22339918D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62560 0.37440 Iteration 1 RMS(Cart)= 0.00307247 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52633 -0.00001 0.00003 -0.00001 0.00003 2.52636 R2 2.04656 0.00001 -0.00001 0.00003 0.00002 2.04659 R3 2.04480 -0.00001 -0.00005 0.00001 -0.00004 2.04476 R4 2.82722 0.00017 0.00045 -0.00016 0.00029 2.82751 R5 2.85655 -0.00001 0.00003 -0.00007 -0.00004 2.85650 R6 2.52639 -0.00005 -0.00001 -0.00002 -0.00003 2.52636 R7 2.85673 -0.00004 -0.00014 -0.00015 -0.00029 2.85644 R8 2.04479 -0.00001 -0.00004 0.00001 -0.00003 2.04475 R9 2.04657 0.00001 -0.00003 0.00004 0.00001 2.04659 R10 2.06707 -0.00001 -0.00002 -0.00003 -0.00004 2.06702 R11 2.06607 -0.00003 -0.00003 0.00005 0.00002 2.06610 R12 2.05955 -0.00001 -0.00005 0.00000 -0.00004 2.05950 R13 2.06606 0.00002 -0.00001 0.00006 0.00005 2.06611 R14 2.05946 0.00002 0.00001 0.00003 0.00004 2.05950 R15 2.06704 -0.00005 -0.00002 -0.00001 -0.00002 2.06702 A1 2.10916 -0.00001 -0.00020 0.00008 -0.00012 2.10904 A2 2.14354 0.00000 0.00041 -0.00034 0.00007 2.14361 A3 2.03038 0.00001 -0.00021 0.00026 0.00005 2.03043 A4 2.14936 -0.00010 0.00007 -0.00028 -0.00021 2.14916 A5 2.08324 -0.00019 -0.00111 0.00049 -0.00062 2.08261 A6 2.05034 0.00029 0.00099 -0.00018 0.00081 2.05116 A7 2.14965 -0.00016 -0.00024 -0.00029 -0.00052 2.14913 A8 2.05009 0.00034 0.00115 -0.00010 0.00104 2.05114 A9 2.08318 -0.00017 -0.00094 0.00043 -0.00051 2.08267 A10 2.14350 0.00001 0.00032 -0.00022 0.00010 2.14360 A11 2.10919 -0.00002 -0.00023 0.00007 -0.00016 2.10903 A12 2.03039 0.00001 -0.00009 0.00015 0.00007 2.03046 A13 1.94698 0.00003 0.00016 0.00020 0.00036 1.94734 A14 1.95104 0.00002 0.00029 -0.00030 -0.00001 1.95103 A15 1.93128 -0.00005 -0.00041 0.00003 -0.00038 1.93090 A16 1.86430 -0.00001 -0.00003 0.00001 -0.00002 1.86428 A17 1.88384 0.00001 0.00006 0.00013 0.00019 1.88403 A18 1.88318 -0.00001 -0.00007 -0.00006 -0.00013 1.88305 A19 1.95105 -0.00004 0.00014 -0.00026 -0.00012 1.95093 A20 1.93081 0.00001 -0.00005 0.00018 0.00013 1.93094 A21 1.94697 0.00008 0.00012 0.00027 0.00039 1.94736 A22 1.88301 0.00001 0.00012 -0.00003 0.00009 1.88310 A23 1.86449 -0.00001 -0.00012 -0.00012 -0.00024 1.86425 A24 1.88432 -0.00004 -0.00022 -0.00006 -0.00028 1.88404 D1 3.12036 0.00026 -0.00130 0.00073 -0.00058 3.11978 D2 0.00315 -0.00027 0.00097 -0.00085 0.00011 0.00326 D3 -0.03661 0.00027 -0.00184 0.00123 -0.00061 -0.03721 D4 3.12937 -0.00026 0.00043 -0.00035 0.00008 3.12945 D5 -0.10472 -0.00148 -0.00000 0.00000 -0.00000 -0.10472 D6 3.01193 -0.00092 -0.00142 0.00188 0.00046 3.01239 D7 3.01292 -0.00097 -0.00226 0.00156 -0.00070 3.01222 D8 -0.15361 -0.00040 -0.00369 0.00344 -0.00024 -0.15386 D9 2.08607 0.00025 -0.00039 0.00201 0.00162 2.08769 D10 -2.11095 0.00028 -0.00012 0.00195 0.00184 -2.10911 D11 -0.01150 0.00025 -0.00029 0.00170 0.00140 -0.01010 D12 -1.03251 -0.00024 0.00177 0.00052 0.00229 -1.03022 D13 1.05365 -0.00022 0.00204 0.00046 0.00250 1.05616 D14 -3.13008 -0.00025 0.00186 0.00021 0.00207 -3.12801 D15 -0.03772 0.00029 -0.00089 0.00142 0.00053 -0.03719 D16 3.11956 0.00028 -0.00066 0.00097 0.00031 3.11987 D17 3.12926 -0.00029 0.00053 -0.00049 0.00004 3.12931 D18 0.00335 -0.00030 0.00076 -0.00094 -0.00017 0.00318 D19 1.06242 -0.00029 -0.00479 -0.00186 -0.00665 1.05577 D20 -3.12185 -0.00030 -0.00458 -0.00194 -0.00652 -3.12837 D21 -1.02400 -0.00029 -0.00482 -0.00171 -0.00653 -1.03053 D22 -2.10312 0.00025 -0.00615 -0.00006 -0.00621 -2.10934 D23 -0.00421 0.00024 -0.00594 -0.00015 -0.00609 -0.01030 D24 2.09364 0.00024 -0.00617 0.00008 -0.00609 2.08755 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011689 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-1.119510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480527 -0.077363 2.338070 2 6 0 -0.273053 -0.009546 1.768256 3 6 0 1.001350 0.009407 2.552039 4 6 0 1.037485 0.077275 3.886719 5 1 0 0.145659 0.157176 4.494227 6 1 0 1.981353 0.068546 4.417699 7 1 0 -2.380198 -0.068549 1.735224 8 1 0 -1.620437 -0.157242 3.408050 9 6 0 -0.168919 0.084704 0.263198 10 1 0 0.335809 1.003764 -0.048282 11 1 0 0.402034 -0.747674 -0.156961 12 1 0 -1.159261 0.074755 -0.191641 13 6 0 2.297546 -0.084676 1.780125 14 1 0 2.414617 0.747616 1.080863 15 1 0 3.150292 -0.074382 2.458708 16 1 0 2.348035 -1.003811 1.189294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336893 0.000000 3 C 2.492595 1.496255 0.000000 4 C 2.960171 2.492576 1.336892 0.000000 5 H 2.710813 2.762976 2.127472 1.082038 0.000000 6 H 4.041134 3.479654 2.108220 1.083006 1.839425 7 H 1.083008 2.108229 3.479674 4.041132 3.747399 8 H 1.082041 2.127483 2.763023 2.710844 2.097078 9 C 2.460015 1.511597 2.571768 3.819079 4.243326 10 H 3.187882 2.167330 2.862405 4.103043 4.624636 11 H 3.196645 2.169571 2.875941 4.175606 4.745318 12 H 2.554563 2.152596 3.492892 4.632356 4.864871 13 C 3.819057 2.571724 1.511565 2.460024 3.472098 14 H 4.175321 2.875652 2.169478 3.196666 4.140996 15 H 4.632392 3.492881 2.152599 2.554636 3.636589 16 H 4.103155 2.862492 2.167313 3.187850 4.137745 6 7 8 9 10 6 H 0.000000 7 H 5.122264 0.000000 8 H 3.747435 1.839415 0.000000 9 C 4.678013 2.660846 3.472108 0.000000 10 H 4.850509 3.421614 4.137761 1.093820 0.000000 11 H 4.907951 3.432548 4.141052 1.093331 1.756056 12 H 5.577590 2.285614 3.636521 1.089842 1.766025 13 C 2.660875 4.677987 4.243348 2.900553 2.894164 14 H 3.432686 4.907602 4.745127 2.789746 2.379500 15 H 2.285715 5.577614 4.864975 3.982805 3.920295 16 H 3.421550 4.850663 4.624752 2.894403 3.100161 11 12 13 14 15 11 H 0.000000 12 H 1.765002 0.000000 13 C 2.790132 3.982812 0.000000 14 H 2.796174 3.852870 1.093336 0.000000 15 H 3.853307 5.061506 1.089842 1.765038 0.000000 16 H 2.380111 3.920639 1.093818 1.756043 1.766032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8307053 3.2898473 2.0122951 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9460301856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.32D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000206 0.000603 -0.000212 Rot= 1.000000 -0.000100 0.000008 0.000023 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) = -234.693675732 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059027 -0.001774122 -0.000065684 2 6 -0.000080151 0.003488121 0.000056910 3 6 -0.000015824 -0.003483215 0.000104504 4 6 0.000036065 0.001771073 -0.000091224 5 1 0.000007569 0.000000377 0.000003628 6 1 -0.000000024 -0.000001662 0.000001314 7 1 0.000002215 0.000003364 -0.000001149 8 1 -0.000001517 0.000000185 -0.000005888 9 6 -0.000004467 0.000005501 0.000004204 10 1 -0.000004303 -0.000002010 -0.000002415 11 1 0.000003824 -0.000002070 0.000001108 12 1 -0.000000472 0.000000581 0.000000387 13 6 0.000001812 -0.000002582 -0.000005278 14 1 0.000002151 -0.000000509 0.000002610 15 1 -0.000002347 -0.000000714 0.000000017 16 1 -0.000003557 -0.000002317 -0.000003043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488121 RMS 0.000798730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486419 RMS 0.000297538 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 60 out of 61 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= -1.05D-06 DEPred=-1.12D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 9.6547D-01 4.9428D-02 Trust test= 9.39D-01 RLast= 1.65D-02 DXMaxT set to 5.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00284 0.00364 0.01003 0.01942 0.02799 Eigenvalues --- 0.03000 0.03608 0.03854 0.05839 0.06104 Eigenvalues --- 0.06409 0.06861 0.11020 0.12674 0.12849 Eigenvalues --- 0.13681 0.13874 0.14480 0.14611 0.15472 Eigenvalues --- 0.15973 0.16492 0.17866 0.19619 0.23056 Eigenvalues --- 0.28235 0.29846 0.33411 0.33945 0.34074 Eigenvalues --- 0.34181 0.34326 0.34656 0.34813 0.35496 Eigenvalues --- 0.35538 0.35931 0.37074 0.40025 0.58315 Eigenvalues --- 0.593531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.85474179D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81727 0.13497 0.04775 Iteration 1 RMS(Cart)= 0.00029417 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00000 -0.00000 0.00001 0.00001 2.52637 R2 2.04659 -0.00000 -0.00001 0.00000 -0.00000 2.04659 R3 2.04476 -0.00001 0.00000 -0.00001 -0.00001 2.04475 R4 2.82751 0.00001 0.00000 -0.00001 -0.00001 2.82750 R5 2.85650 -0.00000 0.00001 -0.00001 0.00000 2.85651 R6 2.52636 0.00001 0.00000 0.00000 0.00000 2.52636 R7 2.85644 0.00000 0.00004 -0.00002 0.00002 2.85646 R8 2.04475 -0.00000 0.00000 -0.00000 -0.00000 2.04475 R9 2.04659 0.00000 -0.00001 0.00001 0.00000 2.04659 R10 2.06702 -0.00000 0.00001 -0.00001 -0.00000 2.06702 R11 2.06610 0.00000 -0.00001 0.00001 0.00000 2.06610 R12 2.05950 -0.00000 0.00000 -0.00000 -0.00000 2.05950 R13 2.06611 -0.00000 -0.00001 0.00001 0.00000 2.06611 R14 2.05950 -0.00000 -0.00001 0.00000 -0.00000 2.05950 R15 2.06702 0.00000 0.00000 -0.00000 -0.00000 2.06702 A1 2.10904 -0.00001 -0.00000 -0.00004 -0.00004 2.10900 A2 2.14361 0.00001 0.00004 -0.00001 0.00003 2.14365 A3 2.03043 0.00000 -0.00004 0.00004 0.00001 2.03044 A4 2.14916 0.00002 0.00005 0.00002 0.00007 2.14922 A5 2.08261 0.00001 -0.00003 -0.00002 -0.00005 2.08256 A6 2.05116 -0.00001 -0.00002 0.00000 -0.00002 2.05114 A7 2.14913 0.00002 0.00007 0.00001 0.00007 2.14920 A8 2.05114 -0.00002 -0.00004 0.00000 -0.00004 2.05109 A9 2.08267 0.00001 -0.00003 -0.00001 -0.00004 2.08263 A10 2.14360 0.00001 0.00002 0.00002 0.00004 2.14364 A11 2.10903 -0.00000 -0.00000 -0.00001 -0.00001 2.10902 A12 2.03046 -0.00001 -0.00002 -0.00001 -0.00003 2.03043 A13 1.94734 0.00000 -0.00004 0.00005 0.00001 1.94735 A14 1.95103 -0.00000 0.00004 -0.00004 0.00000 1.95103 A15 1.93090 0.00000 0.00002 -0.00001 0.00000 1.93090 A16 1.86428 -0.00000 -0.00000 -0.00001 -0.00001 1.86427 A17 1.88403 -0.00000 -0.00003 0.00001 -0.00002 1.88400 A18 1.88305 0.00000 0.00001 -0.00000 0.00001 1.88306 A19 1.95093 0.00000 0.00004 -0.00003 0.00001 1.95095 A20 1.93094 -0.00000 -0.00003 0.00000 -0.00003 1.93091 A21 1.94736 -0.00000 -0.00006 0.00004 -0.00002 1.94734 A22 1.88310 -0.00000 -0.00000 -0.00001 -0.00001 1.88309 A23 1.86425 0.00000 0.00003 -0.00001 0.00002 1.86427 A24 1.88404 0.00000 0.00002 -0.00000 0.00002 1.88406 D1 3.11978 0.00028 -0.00006 -0.00006 -0.00012 3.11966 D2 0.00326 -0.00028 0.00010 -0.00007 0.00003 0.00330 D3 -0.03721 0.00028 -0.00012 0.00002 -0.00010 -0.03732 D4 3.12945 -0.00028 0.00004 0.00001 0.00005 3.12950 D5 -0.10472 -0.00149 0.00000 0.00000 0.00000 -0.10472 D6 3.01239 -0.00094 -0.00027 0.00001 -0.00025 3.01213 D7 3.01222 -0.00094 -0.00016 0.00001 -0.00015 3.01207 D8 -0.15386 -0.00039 -0.00043 0.00002 -0.00040 -0.15426 D9 2.08769 0.00026 -0.00035 -0.00002 -0.00037 2.08732 D10 -2.10911 0.00026 -0.00035 -0.00002 -0.00037 -2.10948 D11 -0.01010 0.00026 -0.00029 -0.00006 -0.00035 -0.01045 D12 -1.03022 -0.00027 -0.00019 -0.00003 -0.00023 -1.03045 D13 1.05616 -0.00027 -0.00020 -0.00003 -0.00023 1.05593 D14 -3.12801 -0.00026 -0.00014 -0.00007 -0.00021 -3.12822 D15 -0.03719 0.00028 -0.00021 0.00002 -0.00020 -0.03739 D16 3.11987 0.00027 -0.00014 -0.00005 -0.00019 3.11968 D17 3.12931 -0.00028 0.00006 0.00000 0.00006 3.12937 D18 0.00318 -0.00028 0.00013 -0.00006 0.00007 0.00325 D19 1.05577 -0.00026 0.00060 -0.00001 0.00060 1.05637 D20 -3.12837 -0.00026 0.00061 -0.00003 0.00058 -3.12780 D21 -1.03053 -0.00026 0.00058 -0.00001 0.00057 -1.02996 D22 -2.10934 0.00026 0.00035 0.00000 0.00035 -2.10898 D23 -0.01030 0.00026 0.00035 -0.00002 0.00033 -0.00996 D24 2.08755 0.00026 0.00033 0.00001 0.00033 2.08788 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-8.931956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,7) 1.083 -DE/DX = 0.0 ! ! R3 R(1,8) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4963 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5116 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5116 -DE/DX = 0.0 ! ! R8 R(4,5) 1.082 -DE/DX = 0.0 ! ! R9 R(4,6) 1.083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8392 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.82 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3353 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1376 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.325 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.5226 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.136 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.5214 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.328 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8192 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8385 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.3368 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.5744 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7857 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6323 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8151 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9467 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8909 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.7803 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.6348 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.5754 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.8936 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8138 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9475 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.7502 -DE/DX = 0.0003 ! ! D2 D(7,1,2,9) 0.1869 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -2.1322 -DE/DX = 0.0003 ! ! D4 D(8,1,2,9) 179.3045 -DE/DX = -0.0003 ! ! D5 D(1,2,3,4) -6.0002 -DE/DX = -0.0015 ! ! D6 D(1,2,3,13) 172.5971 -DE/DX = -0.0009 ! ! D7 D(9,2,3,4) 172.5874 -DE/DX = -0.0009 ! ! D8 D(9,2,3,13) -8.8153 -DE/DX = -0.0004 ! ! D9 D(1,2,9,10) 119.6159 -DE/DX = 0.0003 ! ! D10 D(1,2,9,11) -120.8432 -DE/DX = 0.0003 ! ! D11 D(1,2,9,12) -0.5785 -DE/DX = 0.0003 ! ! D12 D(3,2,9,10) -59.0275 -DE/DX = -0.0003 ! ! D13 D(3,2,9,11) 60.5134 -DE/DX = -0.0003 ! ! D14 D(3,2,9,12) -179.2219 -DE/DX = -0.0003 ! ! D15 D(2,3,4,5) -2.1309 -DE/DX = 0.0003 ! ! D16 D(2,3,4,6) 178.7555 -DE/DX = 0.0003 ! ! D17 D(13,3,4,5) 179.296 -DE/DX = -0.0003 ! ! D18 D(13,3,4,6) 0.1823 -DE/DX = -0.0003 ! ! D19 D(2,3,13,14) 60.4912 -DE/DX = -0.0003 ! ! D20 D(2,3,13,15) -179.2426 -DE/DX = -0.0003 ! ! D21 D(2,3,13,16) -59.045 -DE/DX = -0.0003 ! ! D22 D(4,3,13,14) -120.8561 -DE/DX = 0.0003 ! ! D23 D(4,3,13,15) -0.5899 -DE/DX = 0.0003 ! ! D24 D(4,3,13,16) 119.6078 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01789045 RMS(Int)= 0.01025060 Iteration 2 RMS(Cart)= 0.00035829 RMS(Int)= 0.01024992 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.01024992 Iteration 1 RMS(Cart)= 0.01079356 RMS(Int)= 0.00618419 Iteration 2 RMS(Cart)= 0.00651276 RMS(Int)= 0.00688407 Iteration 3 RMS(Cart)= 0.00392851 RMS(Int)= 0.00785883 Iteration 4 RMS(Cart)= 0.00236915 RMS(Int)= 0.00858191 Iteration 5 RMS(Cart)= 0.00142854 RMS(Int)= 0.00905476 Iteration 6 RMS(Cart)= 0.00086129 RMS(Int)= 0.00935109 Iteration 7 RMS(Cart)= 0.00051926 RMS(Int)= 0.00953340 Iteration 8 RMS(Cart)= 0.00031304 RMS(Int)= 0.00964457 Iteration 9 RMS(Cart)= 0.00018872 RMS(Int)= 0.00971202 Iteration 10 RMS(Cart)= 0.00011377 RMS(Int)= 0.00975284 Iteration 11 RMS(Cart)= 0.00006858 RMS(Int)= 0.00977751 Iteration 12 RMS(Cart)= 0.00004134 RMS(Int)= 0.00979239 Iteration 13 RMS(Cart)= 0.00002492 RMS(Int)= 0.00980138 Iteration 14 RMS(Cart)= 0.00001502 RMS(Int)= 0.00980679 Iteration 15 RMS(Cart)= 0.00000906 RMS(Int)= 0.00981006 Iteration 16 RMS(Cart)= 0.00000546 RMS(Int)= 0.00981203 Iteration 17 RMS(Cart)= 0.00000329 RMS(Int)= 0.00981322 Iteration 18 RMS(Cart)= 0.00000198 RMS(Int)= 0.00981393 Iteration 19 RMS(Cart)= 0.00000120 RMS(Int)= 0.00981436 Iteration 20 RMS(Cart)= 0.00000072 RMS(Int)= 0.00981463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482395 -0.037646 2.338070 2 6 0 -0.272966 -0.019055 1.768467 3 6 0 1.001133 0.018993 2.552063 4 6 0 1.038343 0.037634 3.888392 5 1 0 0.146272 0.078322 4.499533 6 1 0 1.983157 0.026513 4.417644 7 1 0 -2.380929 -0.026506 1.733572 8 1 0 -1.625422 -0.078228 3.409908 9 6 0 -0.169386 0.048203 0.261901 10 1 0 0.348124 0.954512 -0.065641 11 1 0 0.389007 -0.799323 -0.144704 12 1 0 -1.160350 0.044846 -0.191683 13 6 0 2.298911 -0.048235 1.779937 14 1 0 2.409972 0.799573 1.098524 15 1 0 3.150783 -0.045314 2.459688 16 1 0 2.357531 -0.954287 1.169916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336978 0.000000 3 C 2.493373 1.496262 0.000000 4 C 2.960284 2.493356 1.336977 0.000000 5 H 2.708860 2.764772 2.127663 1.082100 0.000000 6 H 4.042127 3.479986 2.108274 1.083007 1.839439 7 H 1.083008 2.108265 3.479992 4.042127 3.748103 8 H 1.082099 2.127666 2.764804 2.708877 2.085830 9 C 2.458016 1.511620 2.572122 3.822324 4.249480 10 H 3.180095 2.167381 2.855520 4.117213 4.652878 11 H 3.201010 2.169620 2.883902 4.169892 4.732666 12 H 2.551503 2.152608 3.492967 4.634794 4.869896 13 C 3.822289 2.572068 1.511597 2.458045 3.470746 14 H 4.169884 2.883945 2.169541 3.200825 4.148664 15 H 4.634780 3.492926 2.152594 2.551563 3.633640 16 H 4.117019 2.855247 2.167353 3.180294 4.128232 6 7 8 9 10 6 H 0.000000 7 H 5.123700 0.000000 8 H 3.748112 1.839448 0.000000 9 C 4.680183 2.657503 3.470731 0.000000 10 H 4.861519 3.412814 4.128059 1.093845 0.000000 11 H 4.902891 3.434780 4.148875 1.093358 1.756092 12 H 5.579235 2.280683 3.633579 1.089843 1.766033 13 C 2.657590 4.680120 4.249481 2.899349 2.866571 14 H 3.434582 4.902901 4.732593 2.813820 2.372869 15 H 2.280812 5.579197 4.869921 3.982780 3.902799 16 H 3.413189 4.861223 4.652844 2.866145 3.034441 11 12 13 14 15 11 H 0.000000 12 H 1.765031 0.000000 13 C 2.813558 3.982767 0.000000 14 H 2.861186 3.870587 1.093361 0.000000 15 H 3.870244 5.061991 1.089842 1.765050 0.000000 16 H 2.372199 3.902269 1.093843 1.756096 1.766066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8373918 3.2913344 2.0091261 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9481912226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 2.70D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000058 -0.000377 0.000089 Rot= 1.000000 0.000040 -0.000001 -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) = -234.693244251 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078774 -0.002409165 0.000213024 2 6 -0.000499743 0.007843284 -0.000145223 3 6 0.000356887 -0.007842555 0.000385995 4 6 -0.000224407 0.002409682 0.000020775 5 1 0.000105681 -0.000282338 0.000066125 6 1 -0.000042341 0.000346931 -0.000010538 7 1 0.000029808 -0.000347433 0.000033640 8 1 -0.000106862 0.000282827 -0.000062298 9 6 0.000257262 -0.001004771 -0.000130674 10 1 -0.000068065 -0.000099358 0.000120909 11 1 0.000045203 -0.000022946 -0.000177650 12 1 0.000029651 -0.000069214 0.000009622 13 6 -0.000000459 0.001004398 -0.000291562 14 1 0.000137278 0.000022020 -0.000121563 15 1 -0.000021351 0.000068828 -0.000026864 16 1 -0.000077316 0.000099808 0.000116284 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843284 RMS 0.001695851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001770209 RMS 0.000458445 Search for a local minimum. Step number 1 out of a maximum of 73 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00365 0.01002 0.01947 0.02799 Eigenvalues --- 0.03001 0.03608 0.03853 0.05839 0.06104 Eigenvalues --- 0.06409 0.06861 0.11020 0.12673 0.12848 Eigenvalues --- 0.13680 0.13872 0.14478 0.14607 0.15474 Eigenvalues --- 0.15973 0.16492 0.17844 0.19626 0.23031 Eigenvalues --- 0.28230 0.29839 0.33411 0.33944 0.34072 Eigenvalues --- 0.34180 0.34324 0.34656 0.34813 0.35496 Eigenvalues --- 0.35538 0.35931 0.37068 0.40017 0.58314 Eigenvalues --- 0.593501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.09933733D-04 EMin= 2.83672440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04982425 RMS(Int)= 0.00072486 Iteration 2 RMS(Cart)= 0.00166417 RMS(Int)= 0.00014412 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00014412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014412 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000262 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52652 0.00011 0.00000 0.00010 0.00010 2.52662 R2 2.04659 -0.00005 0.00000 -0.00012 -0.00012 2.04647 R3 2.04487 -0.00006 0.00000 -0.00025 -0.00025 2.04462 R4 2.82752 0.00017 0.00000 0.00154 0.00154 2.82907 R5 2.85655 0.00014 0.00000 0.00005 0.00005 2.85659 R6 2.52652 0.00011 0.00000 0.00009 0.00009 2.52661 R7 2.85650 0.00014 0.00000 0.00008 0.00008 2.85658 R8 2.04487 -0.00006 0.00000 -0.00024 -0.00024 2.04463 R9 2.04659 -0.00005 0.00000 -0.00012 -0.00012 2.04647 R10 2.06707 -0.00015 0.00000 -0.00061 -0.00061 2.06646 R11 2.06615 0.00011 0.00000 0.00012 0.00012 2.06627 R12 2.05951 -0.00003 0.00000 -0.00007 -0.00007 2.05943 R13 2.06615 0.00011 0.00000 0.00011 0.00011 2.06627 R14 2.05950 -0.00003 0.00000 -0.00008 -0.00008 2.05942 R15 2.06706 -0.00015 0.00000 -0.00059 -0.00059 2.06647 A1 2.10897 -0.00006 0.00000 -0.00058 -0.00061 2.10837 A2 2.14371 0.00015 0.00000 0.00202 0.00199 2.14571 A3 2.03040 -0.00009 0.00000 -0.00127 -0.00130 2.02911 A4 2.15020 0.00006 0.00000 0.00089 0.00042 2.15062 A5 2.07970 0.00030 0.00000 0.00045 -0.00001 2.07968 A6 2.05158 -0.00030 0.00000 0.00176 0.00129 2.05287 A7 2.15017 0.00006 0.00000 0.00094 0.00047 2.15064 A8 2.05153 -0.00030 0.00000 0.00171 0.00125 2.05278 A9 2.07977 0.00031 0.00000 0.00044 -0.00003 2.07974 A10 2.14371 0.00014 0.00000 0.00208 0.00205 2.14576 A11 2.10899 -0.00005 0.00000 -0.00049 -0.00051 2.10848 A12 2.03039 -0.00009 0.00000 -0.00143 -0.00145 2.02894 A13 1.94736 -0.00015 0.00000 0.00216 0.00216 1.94952 A14 1.95104 0.00024 0.00000 -0.00045 -0.00045 1.95059 A15 1.93089 -0.00002 0.00000 -0.00091 -0.00091 1.92998 A16 1.86427 -0.00004 0.00000 0.00007 0.00007 1.86434 A17 1.88401 0.00006 0.00000 -0.00107 -0.00107 1.88294 A18 1.88306 -0.00009 0.00000 0.00015 0.00015 1.88321 A19 1.95096 0.00024 0.00000 -0.00037 -0.00037 1.95059 A20 1.93090 -0.00001 0.00000 -0.00091 -0.00091 1.92999 A21 1.94735 -0.00015 0.00000 0.00215 0.00215 1.94950 A22 1.88309 -0.00010 0.00000 0.00007 0.00007 1.88316 A23 1.86427 -0.00004 0.00000 0.00005 0.00005 1.86432 A24 1.88406 0.00006 0.00000 -0.00106 -0.00106 1.88301 D1 3.10001 0.00094 0.00000 0.03758 0.03757 3.13758 D2 0.02293 -0.00033 0.00000 -0.02076 -0.02075 0.00218 D3 -0.05696 0.00087 0.00000 0.05050 0.05049 -0.00647 D4 -3.13405 -0.00039 0.00000 -0.00784 -0.00783 3.14131 D5 -0.00000 -0.00177 0.00000 0.00000 -0.00000 -0.00000 D6 3.07813 -0.00050 0.00000 0.05722 0.05724 3.13536 D7 3.07806 -0.00050 0.00000 0.05742 0.05743 3.13549 D8 -0.12700 0.00077 0.00000 0.11464 0.11467 -0.01233 D9 2.06879 0.00056 0.00000 0.02054 0.02054 2.08933 D10 -2.12800 0.00057 0.00000 0.02180 0.02180 -2.10621 D11 -0.02898 0.00060 0.00000 0.02107 0.02107 -0.00791 D12 -1.01193 -0.00065 0.00000 -0.03449 -0.03449 -1.04642 D13 1.07446 -0.00064 0.00000 -0.03323 -0.03323 1.04123 D14 -3.10969 -0.00061 0.00000 -0.03397 -0.03396 3.13953 D15 -0.05703 0.00087 0.00000 0.05016 0.05015 -0.00688 D16 3.10004 0.00094 0.00000 0.03740 0.03738 3.13742 D17 -3.13419 -0.00039 0.00000 -0.00799 -0.00797 3.14103 D18 0.02288 -0.00033 0.00000 -0.02075 -0.02074 0.00214 D19 1.07490 -0.00064 0.00000 -0.03167 -0.03167 1.04323 D20 -3.10927 -0.00061 0.00000 -0.03244 -0.03244 3.14147 D21 -1.01143 -0.00065 0.00000 -0.03296 -0.03296 -1.04439 D22 -2.12750 0.00057 0.00000 0.02318 0.02318 -2.10432 D23 -0.02849 0.00060 0.00000 0.02241 0.02241 -0.00608 D24 2.06935 0.00056 0.00000 0.02189 0.02189 2.09124 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.144710 0.001800 NO RMS Displacement 0.049822 0.001200 NO Predicted change in Energy=-2.127998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484036 0.005965 2.338070 2 6 0 -0.274117 0.003027 1.769090 3 6 0 1.001068 -0.002955 2.553379 4 6 0 1.039087 -0.005867 3.889862 5 1 0 0.148228 0.002144 4.503844 6 1 0 1.984592 -0.014072 4.417804 7 1 0 -2.381668 0.014019 1.732299 8 1 0 -1.630052 -0.001651 3.410112 9 6 0 -0.169378 0.013983 0.261119 10 1 0 0.366298 0.896042 -0.100566 11 1 0 0.370281 -0.859834 -0.114095 12 1 0 -1.160641 0.015383 -0.191728 13 6 0 2.299576 -0.014111 1.779560 14 1 0 2.391931 0.860637 1.130057 15 1 0 3.150932 -0.017478 2.459884 16 1 0 2.379683 -0.895234 1.136896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337030 0.000000 3 C 2.494429 1.497078 0.000000 4 C 2.962152 2.494445 1.337026 0.000000 5 H 2.711988 2.767175 2.128773 1.081974 0.000000 6 H 4.044388 3.481055 2.107966 1.082945 1.838450 7 H 1.082943 2.107900 3.481000 4.044383 3.752596 8 H 1.081967 2.128739 2.767089 2.711914 2.087713 9 C 2.458072 1.511645 2.573847 3.824730 4.254614 10 H 3.187933 2.168691 2.873074 4.146034 4.695445 11 H 3.193934 2.169370 2.871855 4.148280 4.702943 12 H 2.550402 2.151949 3.494128 4.636661 4.874598 13 C 3.824665 2.573772 1.511637 2.458104 3.471352 14 H 4.148841 2.872572 2.169363 3.193358 4.141696 15 H 4.636628 3.494078 2.151946 2.550463 3.632408 16 H 4.145275 2.872142 2.168679 3.188572 4.137755 6 7 8 9 10 6 H 0.000000 7 H 5.126105 0.000000 8 H 3.752499 1.838540 0.000000 9 C 4.681710 2.656802 3.471306 0.000000 10 H 4.884961 3.418870 4.137163 1.093523 0.000000 11 H 4.884610 3.427246 4.142203 1.093423 1.755933 12 H 5.580424 2.278769 3.632339 1.089804 1.765053 13 C 2.656980 4.681567 4.254507 2.898653 2.846194 14 H 3.426414 4.885356 4.703034 2.834111 2.370417 15 H 2.278993 5.580326 4.874525 3.982464 3.891608 16 H 3.420073 4.883821 4.695101 2.844535 2.965418 11 12 13 14 15 11 H 0.000000 12 H 1.765150 0.000000 13 C 2.832553 3.982455 0.000000 14 H 2.931723 3.883598 1.093421 0.000000 15 H 3.881617 5.061797 1.089797 1.765108 0.000000 16 H 2.367262 3.889519 1.093531 1.755927 1.765100 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8372907 3.2898464 2.0064593 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8998399748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.88D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000286 0.008962 0.000470 Rot= 0.999999 -0.000856 -0.000000 0.001410 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -234.693466690 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055939 -0.000302492 0.000060609 2 6 -0.000027798 0.000724807 0.000109162 3 6 -0.000066036 -0.000727171 0.000064019 4 6 -0.000084969 0.000317226 -0.000008688 5 1 -0.000068213 -0.000079726 -0.000049105 6 1 0.000023280 0.000036274 -0.000010957 7 1 -0.000008170 -0.000037946 -0.000014622 8 1 0.000062482 0.000071454 0.000040776 9 6 0.000095548 -0.000028903 -0.000019926 10 1 0.000074789 0.000019752 0.000015911 11 1 0.000034544 -0.000041340 0.000017853 12 1 0.000002590 -0.000007253 -0.000019592 13 6 -0.000021731 0.000007855 -0.000095266 14 1 -0.000050633 0.000048838 -0.000034647 15 1 0.000018868 0.000008727 -0.000013320 16 1 -0.000040491 -0.000010102 -0.000042206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727171 RMS 0.000167671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402611 RMS 0.000119007 Search for a local minimum. Step number 2 out of a maximum of 73 on scan point 61 out of 61 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= -2.22D-04 DEPred=-2.13D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 9.6547D-01 5.8529D-01 Trust test= 1.05D+00 RLast= 1.95D-01 DXMaxT set to 5.85D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00365 0.00954 0.01940 0.02774 Eigenvalues --- 0.03000 0.03608 0.03855 0.05840 0.06102 Eigenvalues --- 0.06402 0.06864 0.11030 0.12676 0.12849 Eigenvalues --- 0.13690 0.13885 0.14474 0.14614 0.15487 Eigenvalues --- 0.15977 0.16491 0.17871 0.19592 0.23061 Eigenvalues --- 0.28196 0.29848 0.33408 0.33944 0.34073 Eigenvalues --- 0.34180 0.34325 0.34656 0.34815 0.35496 Eigenvalues --- 0.35539 0.35931 0.37056 0.40077 0.58316 Eigenvalues --- 0.593661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.95492170D-06 EMin= 2.84076027D-03 Quartic linear search produced a step of 0.09574. Iteration 1 RMS(Cart)= 0.00669939 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00002379 RMS(Int)= 0.00001534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001534 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 2.52662 -0.00006 0.00001 -0.00017 -0.00016 2.52646 R2 2.04647 0.00002 -0.00001 0.00006 0.00005 2.04651 R3 2.04462 0.00003 -0.00002 0.00007 0.00005 2.04467 R4 2.82907 -0.00034 0.00015 -0.00060 -0.00045 2.82861 R5 2.85659 0.00002 0.00000 0.00007 0.00008 2.85667 R6 2.52661 -0.00007 0.00001 -0.00017 -0.00016 2.52645 R7 2.85658 0.00001 0.00001 -0.00001 -0.00000 2.85658 R8 2.04463 0.00003 -0.00002 0.00007 0.00005 2.04468 R9 2.04647 0.00001 -0.00001 0.00005 0.00004 2.04651 R10 2.06646 0.00005 -0.00006 0.00006 0.00000 2.06646 R11 2.06627 0.00004 0.00001 0.00013 0.00014 2.06641 R12 2.05943 0.00001 -0.00001 0.00004 0.00004 2.05947 R13 2.06627 0.00006 0.00001 0.00013 0.00014 2.06641 R14 2.05942 0.00001 -0.00001 0.00007 0.00006 2.05948 R15 2.06647 0.00003 -0.00006 0.00006 -0.00000 2.06647 A1 2.10837 0.00003 -0.00006 0.00030 0.00024 2.10860 A2 2.14571 -0.00008 0.00019 -0.00090 -0.00071 2.14500 A3 2.02911 0.00005 -0.00012 0.00060 0.00047 2.02958 A4 2.15062 -0.00004 0.00004 -0.00011 -0.00012 2.15050 A5 2.07968 0.00039 -0.00000 0.00140 0.00134 2.08103 A6 2.05287 -0.00036 0.00012 -0.00129 -0.00121 2.05166 A7 2.15064 -0.00005 0.00005 -0.00016 -0.00017 2.15047 A8 2.05278 -0.00035 0.00012 -0.00121 -0.00114 2.05164 A9 2.07974 0.00040 -0.00000 0.00138 0.00133 2.08107 A10 2.14576 -0.00009 0.00020 -0.00089 -0.00070 2.14506 A11 2.10848 0.00003 -0.00005 0.00023 0.00017 2.10866 A12 2.02894 0.00007 -0.00014 0.00067 0.00053 2.02947 A13 1.94952 -0.00004 0.00021 -0.00021 -0.00000 1.94952 A14 1.95059 -0.00006 -0.00004 -0.00076 -0.00081 1.94978 A15 1.92998 0.00006 -0.00009 0.00054 0.00045 1.93043 A16 1.86434 0.00001 0.00001 -0.00006 -0.00006 1.86428 A17 1.88294 0.00003 -0.00010 0.00047 0.00036 1.88330 A18 1.88321 0.00001 0.00001 0.00006 0.00007 1.88328 A19 1.95059 -0.00008 -0.00004 -0.00079 -0.00082 1.94977 A20 1.92999 0.00007 -0.00009 0.00070 0.00061 1.93060 A21 1.94950 -0.00003 0.00021 -0.00017 0.00004 1.94954 A22 1.88316 0.00002 0.00001 0.00015 0.00016 1.88332 A23 1.86432 0.00002 0.00000 -0.00015 -0.00014 1.86418 A24 1.88301 0.00002 -0.00010 0.00027 0.00017 1.88318 D1 3.13758 0.00009 0.00360 0.00039 0.00399 3.14157 D2 0.00218 -0.00002 -0.00199 0.00004 -0.00195 0.00023 D3 -0.00647 0.00012 0.00483 0.00131 0.00615 -0.00033 D4 3.14131 0.00001 -0.00075 0.00096 0.00021 3.14152 D5 -0.00000 -0.00017 -0.00000 0.00000 0.00000 0.00000 D6 3.13536 -0.00005 0.00548 0.00056 0.00604 3.14140 D7 3.13549 -0.00006 0.00550 0.00036 0.00586 3.14134 D8 -0.01233 0.00006 0.01098 0.00091 0.01189 -0.00044 D9 2.08933 0.00010 0.00197 0.00632 0.00829 2.09762 D10 -2.10621 0.00004 0.00209 0.00558 0.00766 -2.09854 D11 -0.00791 0.00005 0.00202 0.00550 0.00752 -0.00039 D12 -1.04642 -0.00001 -0.00330 0.00599 0.00268 -1.04374 D13 1.04123 -0.00006 -0.00318 0.00524 0.00206 1.04329 D14 3.13953 -0.00005 -0.00325 0.00517 0.00192 3.14144 D15 -0.00688 0.00013 0.00480 0.00182 0.00662 -0.00026 D16 3.13742 0.00009 0.00358 0.00068 0.00426 -3.14151 D17 3.14103 0.00001 -0.00076 0.00127 0.00050 3.14153 D18 0.00214 -0.00003 -0.00199 0.00012 -0.00186 0.00028 D19 1.04323 -0.00008 -0.00303 0.00168 -0.00135 1.04188 D20 3.14147 -0.00006 -0.00311 0.00182 -0.00128 3.14019 D21 -1.04439 -0.00002 -0.00316 0.00252 -0.00063 -1.04502 D22 -2.10432 0.00004 0.00222 0.00221 0.00443 -2.09990 D23 -0.00608 0.00005 0.00215 0.00235 0.00450 -0.00159 D24 2.09124 0.00010 0.00210 0.00305 0.00515 2.09639 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.018156 0.001800 NO RMS Displacement 0.006700 0.001200 NO Predicted change in Energy=-3.674333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484053 0.009683 2.338726 2 6 0 -0.274294 0.004907 1.769620 3 6 0 1.000681 -0.004973 2.553751 4 6 0 1.038483 -0.009866 3.890148 5 1 0 0.147045 -0.006790 4.503376 6 1 0 1.983844 -0.016927 4.418411 7 1 0 -2.381931 0.016850 1.733265 8 1 0 -1.629152 0.006443 3.410942 9 6 0 -0.167751 0.009925 0.261703 10 1 0 0.375322 0.886478 -0.102333 11 1 0 0.366075 -0.869442 -0.109084 12 1 0 -1.158271 0.016874 -0.192760 13 6 0 2.298324 -0.009776 1.778419 14 1 0 2.387687 0.868974 1.133793 15 1 0 3.150895 -0.015467 2.457254 16 1 0 2.378880 -0.886893 1.130356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336944 0.000000 3 C 2.494063 1.496837 0.000000 4 C 2.961500 2.494042 1.336940 0.000000 5 H 2.710435 2.766060 2.128317 1.081998 0.000000 6 H 4.043773 3.480770 2.108011 1.082967 1.838790 7 H 1.082968 2.107984 3.480766 4.043772 3.750972 8 H 1.081994 2.128281 2.766030 2.710384 2.085297 9 C 2.458999 1.511684 2.572730 3.823743 4.253371 10 H 3.191365 2.168726 2.870634 4.145252 4.697083 11 H 3.191803 2.168891 2.870666 4.145463 4.697545 12 H 2.552373 2.152322 3.493547 4.636440 4.874228 13 C 3.823702 2.572676 1.511636 2.458983 3.471801 14 H 4.144950 2.870023 2.168837 3.192210 4.140233 15 H 4.636532 3.493592 2.152404 2.552548 3.634529 16 H 4.145631 2.871115 2.168703 3.190971 4.139195 6 7 8 9 10 6 H 0.000000 7 H 5.125538 0.000000 8 H 3.750903 1.838854 0.000000 9 C 4.680631 2.658596 3.471802 0.000000 10 H 4.882684 3.424633 4.139502 1.093524 0.000000 11 H 4.882845 3.425098 4.139890 1.093499 1.755957 12 H 5.580047 2.281866 3.634350 1.089823 1.765303 13 C 2.658666 4.680549 4.253288 2.895228 2.835214 14 H 3.425876 4.882083 4.697272 2.833508 2.361763 15 H 2.282137 5.580087 4.874305 3.979259 3.881855 16 H 3.424063 4.883192 4.697174 2.836225 2.945948 11 12 13 14 15 11 H 0.000000 12 H 1.765272 0.000000 13 C 2.834658 3.979234 0.000000 14 H 2.941726 3.880674 1.093495 0.000000 15 H 3.882086 5.058906 1.089829 1.765297 0.000000 16 H 2.363874 3.883151 1.093531 1.755893 1.765234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8341112 3.2940867 2.0074669 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9313053371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= -0.000152 0.000440 0.000261 Rot= 1.000000 -0.000053 0.000002 0.000036 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) = -234.693470338 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001144 -0.000023875 -0.000006948 2 6 0.000026652 0.000010947 -0.000001441 3 6 -0.000010131 -0.000011125 -0.000003372 4 6 0.000007566 0.000026783 0.000009271 5 1 -0.000000792 -0.000008854 -0.000007442 6 1 0.000002733 -0.000004441 -0.000004722 7 1 0.000001380 0.000003819 0.000002112 8 1 -0.000002824 0.000007324 -0.000001078 9 6 -0.000039723 0.000019928 0.000003685 10 1 -0.000007221 -0.000006192 -0.000008759 11 1 0.000006004 -0.000007514 0.000005689 12 1 0.000000620 0.000001566 -0.000002540 13 6 0.000040115 -0.000021282 0.000007291 14 1 -0.000003563 0.000010004 0.000009055 15 1 -0.000010924 0.000001335 0.000002347 16 1 -0.000008747 0.000001577 -0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040115 RMS 0.000012611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059377 RMS 0.000013539 Search for a local minimum. Step number 3 out of a maximum of 73 on scan point 61 out of 61 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= -3.65D-06 DEPred=-3.67D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 9.8433D-01 7.4403D-02 Trust test= 9.93D-01 RLast= 2.48D-02 DXMaxT set to 5.85D-01 ITU= 1 1 0 Eigenvalues --- 0.00277 0.00370 0.00912 0.01947 0.02771 Eigenvalues --- 0.03000 0.03608 0.03860 0.05830 0.06101 Eigenvalues --- 0.06408 0.06862 0.11020 0.12671 0.12847 Eigenvalues --- 0.13681 0.13886 0.14511 0.14621 0.15514 Eigenvalues --- 0.15992 0.16493 0.17873 0.19733 0.23061 Eigenvalues --- 0.28421 0.29849 0.33405 0.33976 0.34078 Eigenvalues --- 0.34191 0.34322 0.34658 0.34816 0.35497 Eigenvalues --- 0.35540 0.35931 0.37352 0.41161 0.58314 Eigenvalues --- 0.593501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.00115357D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05742 -0.05742 Iteration 1 RMS(Cart)= 0.00080190 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 -0.00000 -0.00001 0.00003 0.00002 2.52648 R2 2.04651 -0.00000 0.00000 -0.00001 -0.00000 2.04651 R3 2.04467 -0.00000 0.00000 -0.00001 -0.00001 2.04466 R4 2.82861 0.00002 -0.00003 0.00000 -0.00002 2.82859 R5 2.85667 0.00000 0.00000 -0.00001 -0.00000 2.85667 R6 2.52645 -0.00000 -0.00001 0.00002 0.00001 2.52646 R7 2.85658 0.00001 -0.00000 0.00004 0.00004 2.85661 R8 2.04468 -0.00000 0.00000 -0.00001 -0.00001 2.04467 R9 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R10 2.06646 -0.00001 0.00000 -0.00001 -0.00001 2.06645 R11 2.06641 0.00001 0.00001 0.00002 0.00003 2.06645 R12 2.05947 0.00000 0.00000 -0.00001 -0.00000 2.05946 R13 2.06641 0.00000 0.00001 0.00003 0.00004 2.06644 R14 2.05948 -0.00001 0.00000 -0.00003 -0.00002 2.05945 R15 2.06647 -0.00000 -0.00000 -0.00002 -0.00002 2.06645 A1 2.10860 -0.00000 0.00001 -0.00004 -0.00003 2.10858 A2 2.14500 0.00000 -0.00004 0.00007 0.00003 2.14503 A3 2.02958 -0.00000 0.00003 -0.00003 -0.00000 2.02958 A4 2.15050 -0.00001 -0.00001 -0.00004 -0.00005 2.15045 A5 2.08103 -0.00004 0.00008 -0.00023 -0.00015 2.08088 A6 2.05166 0.00006 -0.00007 0.00027 0.00020 2.05185 A7 2.15047 -0.00002 -0.00001 -0.00004 -0.00005 2.15043 A8 2.05164 0.00005 -0.00007 0.00021 0.00014 2.05178 A9 2.08107 -0.00003 0.00008 -0.00018 -0.00010 2.08097 A10 2.14506 -0.00001 -0.00004 -0.00001 -0.00005 2.14501 A11 2.10866 -0.00000 0.00001 -0.00002 -0.00001 2.10865 A12 2.02947 0.00001 0.00003 0.00003 0.00006 2.02953 A13 1.94952 0.00002 -0.00000 0.00015 0.00015 1.94967 A14 1.94978 -0.00002 -0.00005 -0.00009 -0.00014 1.94964 A15 1.93043 0.00000 0.00003 -0.00001 0.00002 1.93045 A16 1.86428 -0.00000 -0.00000 -0.00002 -0.00002 1.86426 A17 1.88330 -0.00001 0.00002 -0.00006 -0.00004 1.88326 A18 1.88328 0.00000 0.00000 0.00002 0.00002 1.88331 A19 1.94977 -0.00001 -0.00005 -0.00011 -0.00016 1.94961 A20 1.93060 -0.00001 0.00003 -0.00014 -0.00011 1.93049 A21 1.94954 -0.00000 0.00000 0.00007 0.00007 1.94961 A22 1.88332 0.00001 0.00001 -0.00001 -0.00000 1.88332 A23 1.86418 0.00001 -0.00001 0.00010 0.00009 1.86428 A24 1.88318 0.00001 0.00001 0.00010 0.00011 1.88329 D1 3.14157 -0.00000 0.00023 -0.00015 0.00008 -3.14154 D2 0.00023 -0.00001 -0.00011 -0.00020 -0.00031 -0.00008 D3 -0.00033 0.00001 0.00035 0.00003 0.00038 0.00006 D4 3.14152 0.00000 0.00001 -0.00002 -0.00001 3.14151 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14140 -0.00000 0.00035 -0.00007 0.00028 -3.14150 D7 3.14134 0.00000 0.00034 0.00005 0.00039 -3.14145 D8 -0.00044 0.00000 0.00068 -0.00002 0.00067 0.00023 D9 2.09762 0.00000 0.00048 -0.00037 0.00010 2.09772 D10 -2.09854 0.00000 0.00044 -0.00035 0.00009 -2.09846 D11 -0.00039 -0.00000 0.00043 -0.00039 0.00004 -0.00035 D12 -1.04374 -0.00000 0.00015 -0.00042 -0.00027 -1.04401 D13 1.04329 -0.00000 0.00012 -0.00040 -0.00028 1.04300 D14 3.14144 -0.00001 0.00011 -0.00044 -0.00033 3.14111 D15 -0.00026 0.00001 0.00038 -0.00012 0.00026 -0.00000 D16 -3.14151 -0.00000 0.00024 -0.00034 -0.00010 3.14158 D17 3.14153 0.00001 0.00003 -0.00006 -0.00003 3.14150 D18 0.00028 -0.00000 -0.00011 -0.00028 -0.00038 -0.00010 D19 1.04188 0.00001 -0.00008 0.00155 0.00147 1.04335 D20 3.14019 0.00000 -0.00007 0.00136 0.00129 3.14148 D21 -1.04502 0.00001 -0.00004 0.00144 0.00141 -1.04361 D22 -2.09990 0.00001 0.00025 0.00149 0.00174 -2.09816 D23 -0.00159 0.00000 0.00026 0.00130 0.00156 -0.00003 D24 2.09639 0.00001 0.00030 0.00138 0.00168 2.09806 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002836 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-5.005755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483961 0.009889 2.338718 2 6 0 -0.274218 0.005015 1.769556 3 6 0 1.000744 -0.004983 2.553685 4 6 0 1.038482 -0.009892 3.890091 5 1 0 0.146986 -0.006978 4.503227 6 1 0 1.983821 -0.017130 4.418387 7 1 0 -2.381848 0.017065 1.733272 8 1 0 -1.629044 0.007000 3.410933 9 6 0 -0.167969 0.009524 0.261617 10 1 0 0.375028 0.885886 -0.102975 11 1 0 0.365806 -0.870033 -0.108843 12 1 0 -1.158567 0.016275 -0.192673 13 6 0 2.298520 -0.009515 1.778536 14 1 0 2.388440 0.870218 1.135294 15 1 0 3.150902 -0.016637 2.457575 16 1 0 2.378665 -0.885705 1.129190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336955 0.000000 3 C 2.494031 1.496825 0.000000 4 C 2.961395 2.494007 1.336948 0.000000 5 H 2.710234 2.765956 2.128290 1.081993 0.000000 6 H 4.043670 3.480738 2.108009 1.082967 1.838822 7 H 1.082967 2.107976 3.480731 4.043667 3.750763 8 H 1.081990 2.128304 2.766008 2.710272 2.085086 9 C 2.458899 1.511684 2.572873 3.823836 4.253319 10 H 3.191407 2.168830 2.871065 4.145741 4.697479 11 H 3.191623 2.168807 2.870630 4.145336 4.697226 12 H 2.552227 2.152334 3.493645 4.636450 4.874062 13 C 3.823786 2.572795 1.511655 2.458935 3.471750 14 H 4.145345 2.870646 2.168758 3.191534 4.139633 15 H 4.636462 3.493606 2.152336 2.552345 3.634322 16 H 4.145471 2.870756 2.168761 3.191507 4.139647 6 7 8 9 10 6 H 0.000000 7 H 5.125434 0.000000 8 H 3.750779 1.838847 0.000000 9 C 4.680774 2.658399 3.471734 0.000000 10 H 4.883275 3.424473 4.139601 1.093518 0.000000 11 H 4.882748 3.424899 4.139739 1.093516 1.755952 12 H 5.580107 2.281596 3.634200 1.089821 1.765271 13 C 2.658554 4.680662 4.253323 2.895682 2.835780 14 H 3.424880 4.882734 4.697218 2.835371 2.363765 15 H 2.281854 5.580060 4.874149 3.979676 3.882840 16 H 3.424783 4.882867 4.697341 2.835395 2.944712 11 12 13 14 15 11 H 0.000000 12 H 1.765299 0.000000 13 C 2.835150 3.979671 0.000000 14 H 2.944044 3.882521 1.093515 0.000000 15 H 3.882209 5.059290 1.089817 1.765302 0.000000 16 H 2.363170 3.882383 1.093518 1.755961 1.765286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8344023 3.2937423 2.0073909 Standard basis: 6-311+G(2d,p) (5D, 7F) 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9290967457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.87D-06 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199573/Gau-602085.chk" B after Tr= 0.000028 -0.000133 -0.000031 Rot= 1.000000 0.000020 -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) = -234.693470384 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003836 0.000002106 -0.000005813 2 6 -0.000006767 -0.000012759 0.000000074 3 6 0.000005902 0.000013058 0.000005437 4 6 0.000001200 -0.000001767 -0.000000956 5 1 0.000001998 -0.000002556 0.000000256 6 1 -0.000000283 0.000001296 -0.000001929 7 1 0.000000236 -0.000000571 0.000003460 8 1 -0.000003217 0.000001997 0.000000870 9 6 -0.000004049 0.000003504 0.000002147 10 1 0.000003509 0.000000396 0.000000702 11 1 -0.000002184 0.000000674 -0.000000852 12 1 0.000000391 -0.000000441 0.000000432 13 6 0.000004584 -0.000007439 0.000000567 14 1 -0.000003089 -0.000000799 -0.000000761 15 1 -0.000000351 0.000000877 -0.000002204 16 1 -0.000001716 0.000002424 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013058 RMS 0.000003825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009634 RMS 0.000002743 Search for a local minimum. Step number 4 out of a maximum of 73 on scan point 61 out of 61 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= -4.55D-08 DEPred=-5.01D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 3.96D-03 DXMaxT set to 5.85D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00255 0.00402 0.00965 0.01979 0.02762 Eigenvalues --- 0.03000 0.03607 0.03821 0.05773 0.06099 Eigenvalues --- 0.06426 0.06856 0.11052 0.12666 0.12831 Eigenvalues --- 0.13693 0.13881 0.14284 0.14622 0.15528 Eigenvalues --- 0.16011 0.16598 0.17890 0.19720 0.22976 Eigenvalues --- 0.28825 0.29865 0.33402 0.33939 0.34132 Eigenvalues --- 0.34265 0.34591 0.34646 0.34818 0.35493 Eigenvalues --- 0.35536 0.35930 0.38218 0.40697 0.58312 Eigenvalues --- 0.593371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.07297713D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96537 0.04371 -0.00908 Iteration 1 RMS(Cart)= 0.00012973 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52648 -0.00000 -0.00000 -0.00000 -0.00001 2.52647 R2 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R3 2.04466 0.00000 0.00000 0.00000 0.00000 2.04467 R4 2.82859 0.00001 -0.00000 0.00002 0.00002 2.82861 R5 2.85667 -0.00000 0.00000 -0.00000 -0.00000 2.85667 R6 2.52646 -0.00000 -0.00000 -0.00000 -0.00001 2.52646 R7 2.85661 0.00000 -0.00000 0.00000 0.00000 2.85662 R8 2.04467 -0.00000 0.00000 -0.00000 -0.00000 2.04467 R9 2.04651 -0.00000 0.00000 -0.00000 -0.00000 2.04651 R10 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R11 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 R12 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R13 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R14 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R15 2.06645 -0.00000 0.00000 -0.00001 -0.00001 2.06644 A1 2.10858 0.00000 0.00000 -0.00000 -0.00000 2.10858 A2 2.14503 0.00000 -0.00001 0.00003 0.00003 2.14506 A3 2.02958 -0.00000 0.00000 -0.00003 -0.00002 2.02955 A4 2.15045 0.00001 0.00000 0.00003 0.00003 2.15049 A5 2.08088 -0.00000 0.00002 -0.00003 -0.00001 2.08087 A6 2.05185 -0.00001 -0.00002 -0.00000 -0.00002 2.05183 A7 2.15043 0.00001 0.00000 0.00002 0.00002 2.15045 A8 2.05178 -0.00001 -0.00002 -0.00001 -0.00003 2.05176 A9 2.08097 0.00000 0.00002 -0.00001 0.00001 2.08098 A10 2.14501 0.00000 -0.00000 0.00002 0.00001 2.14502 A11 2.10865 -0.00000 0.00000 -0.00001 -0.00001 2.10864 A12 2.02953 -0.00000 0.00000 -0.00001 -0.00000 2.02953 A13 1.94967 -0.00000 -0.00001 -0.00000 -0.00001 1.94967 A14 1.94964 0.00000 -0.00000 0.00001 0.00000 1.94965 A15 1.93045 0.00000 0.00000 0.00001 0.00001 1.93046 A16 1.86426 -0.00000 0.00000 -0.00001 -0.00001 1.86425 A17 1.88326 0.00000 0.00000 0.00002 0.00002 1.88328 A18 1.88331 -0.00000 -0.00000 -0.00001 -0.00001 1.88329 A19 1.94961 -0.00000 -0.00000 -0.00002 -0.00002 1.94959 A20 1.93049 0.00000 0.00001 0.00001 0.00002 1.93051 A21 1.94961 -0.00000 -0.00000 -0.00001 -0.00001 1.94960 A22 1.88332 0.00000 0.00000 0.00000 0.00000 1.88332 A23 1.86428 -0.00000 -0.00000 -0.00001 -0.00001 1.86426 A24 1.88329 0.00000 -0.00000 0.00002 0.00002 1.88331 D1 -3.14154 -0.00000 0.00003 -0.00007 -0.00004 -3.14158 D2 -0.00008 0.00000 -0.00001 0.00007 0.00006 -0.00002 D3 0.00006 0.00000 0.00004 -0.00006 -0.00002 0.00004 D4 3.14151 0.00000 0.00000 0.00008 0.00008 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 -3.14150 0.00000 0.00005 -0.00012 -0.00008 -3.14158 D7 -3.14145 -0.00000 0.00004 -0.00014 -0.00010 -3.14155 D8 0.00023 -0.00000 0.00008 -0.00026 -0.00018 0.00005 D9 2.09772 0.00000 0.00007 0.00018 0.00025 2.09797 D10 -2.09846 -0.00000 0.00007 0.00017 0.00023 -2.09822 D11 -0.00035 -0.00000 0.00007 0.00016 0.00023 -0.00012 D12 -1.04401 0.00000 0.00003 0.00032 0.00035 -1.04366 D13 1.04300 0.00000 0.00003 0.00030 0.00033 1.04333 D14 3.14111 0.00000 0.00003 0.00029 0.00032 3.14143 D15 -0.00000 0.00000 0.00005 -0.00003 0.00002 0.00002 D16 3.14158 0.00000 0.00004 -0.00004 0.00001 3.14159 D17 3.14150 0.00000 0.00001 0.00010 0.00010 -3.14158 D18 -0.00010 0.00000 -0.00000 0.00009 0.00008 -0.00002 D19 1.04335 -0.00000 -0.00006 0.00012 0.00005 1.04340 D20 3.14148 -0.00000 -0.00006 0.00011 0.00006 3.14154 D21 -1.04361 0.00000 -0.00005 0.00015 0.00009 -1.04352 D22 -2.09816 -0.00000 -0.00002 0.00000 -0.00002 -2.09818 D23 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00005 D24 2.09806 0.00000 -0.00001 0.00003 0.00002 2.09808 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.744787D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,7) 1.083 -DE/DX = 0.0 ! ! R3 R(1,8) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4968 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5117 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3369 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5117 -DE/DX = 0.0 ! ! R8 R(4,5) 1.082 -DE/DX = 0.0 ! ! R9 R(4,6) 1.083 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.8126 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.9011 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2863 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.212 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.2255 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.5625 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.2105 -DE/DX = 0.0 ! ! A8 A(2,3,13) 117.5586 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.9001 -DE/DX = 0.0 ! ! A11 A(3,4,6) 120.8165 -DE/DX = 0.0 ! ! A12 A(5,4,6) 116.2834 -DE/DX = 0.0 ! ! A13 A(2,9,10) 111.7081 -DE/DX = 0.0 ! ! A14 A(2,9,11) 111.7063 -DE/DX = 0.0 ! ! A15 A(2,9,12) 110.6065 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.8143 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.9029 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.9055 -DE/DX = 0.0 ! ! A19 A(3,13,14) 111.7045 -DE/DX = 0.0 ! ! A20 A(3,13,15) 110.609 -DE/DX = 0.0 ! ! A21 A(3,13,16) 111.7046 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.9061 -DE/DX = 0.0 ! ! A23 A(14,13,16) 106.8151 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.9045 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9967 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -0.0048 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 0.0034 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -180.0046 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -179.9949 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) -179.9921 -DE/DX = 0.0 ! ! D8 D(9,2,3,13) 0.0129 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 120.1903 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) -120.2327 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0201 -DE/DX = 0.0 ! ! D12 D(3,2,9,10) -59.8172 -DE/DX = 0.0 ! ! D13 D(3,2,9,11) 59.7598 -DE/DX = 0.0 ! ! D14 D(3,2,9,12) 179.9724 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D16 D(2,3,4,6) 179.9993 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -180.0053 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) -0.0058 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) 59.7796 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 179.9934 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) -59.7947 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) -120.2155 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) -0.0017 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) 120.2101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -234.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.693470 -0.693676 -0.694210 -0.694915 -0.695643 R1 1.337041 1.336892 1.336767 1.336583 1.336352 R2 1.082938 1.083020 1.083115 1.083275 1.083449 R3 1.082021 1.082033 1.082142 1.082263 1.082397 R4 1.496090 1.496276 1.494824 1.493136 1.491463 R5 1.511810 1.511555 1.511354 1.511025 1.510691 R6 1.337047 1.336894 1.336769 1.336584 1.336351 R7 1.511835 1.511580 1.511382 1.511052 1.510721 R8 1.082020 1.082031 1.082138 1.082264 1.082396 R9 1.082938 1.083020 1.083116 1.083276 1.083448 R10 1.093533 1.093351 1.093325 1.093422 1.093545 R11 1.093533 1.093805 1.094083 1.094238 1.094352 R12 1.089784 1.089841 1.089896 1.089968 1.090035 R13 1.093537 1.093807 1.094081 1.094234 1.094350 R14 1.089789 1.089841 1.089896 1.089971 1.090039 R15 1.093537 1.093349 1.093327 1.093428 1.093549 A1 120.803693 120.840024 120.895612 120.969545 121.046086 A2 122.902172 122.827252 122.625954 122.395513 122.158904 A3 116.294135 116.327274 116.462639 116.612809 116.771907 A4 123.221445 123.137439 122.947496 122.672712 122.363192 A5 119.234592 119.328320 119.570170 119.885157 120.237843 A6 117.543964 117.519418 117.445438 117.400284 117.367559 A7 123.223702 123.138670 122.949319 122.674942 122.364709 A8 117.547903 117.522047 117.446930 117.402072 117.370355 A9 119.228395 119.324368 119.566983 119.881153 120.233458 A10 122.904362 122.827142 122.626748 122.397426 122.160777 A11 120.800782 120.838521 120.894403 120.968159 121.045096 A12 116.294855 116.328958 116.463028 116.612289 116.771113 A13 111.700146 111.773614 111.775211 111.716572 111.649575 A14 111.700146 111.583013 111.459183 111.383354 111.316756 A15 110.606939 110.634087 110.686847 110.744701 110.800980 A16 106.815028 106.814314 106.818774 106.827577 106.837959 A17 107.911091 107.893818 107.891094 107.880449 107.881961 A18 107.911091 107.946496 108.018359 108.101221 108.170845 A19 111.703510 111.583992 111.462621 111.387293 111.318637 A20 110.604168 110.633662 110.687146 110.743990 110.799349 A21 111.703510 111.778022 111.776485 111.716001 111.650305 A22 107.909349 107.943438 108.015003 108.098386 108.168720 A23 106.814318 106.813782 106.818790 106.827995 106.838723 A24 107.909349 107.892124 107.889097 107.880045 107.882296 D1 180.000000 -178.729861 -177.877739 -177.450923 -177.394601 D2 0.000000 -0.166263 -0.145041 0.133890 0.512669 D3 0.000000 2.150853 3.619626 4.318797 4.410618 D4 180.000000 -179.285549 -178.647676 -178.096391 -177.682113 D5 0.000000 6.000099 12.000030 17.999916 23.999960 D6 180.000000 -172.583333 -165.781700 -159.641802 -153.961786 D7 180.000000 -172.587843 -165.777907 -159.641478 -153.964204 D8 0.000000 8.828726 16.440363 22.716804 28.074050 D9 120.215859 120.748375 120.667172 119.866756 118.845430 D10 -120.215859 -119.714172 -119.873068 -120.753400 -121.851580 D11 0.000000 0.486844 0.372008 -0.415066 -1.431703 D12 -59.784141 -60.607851 -61.476720 -62.423103 -63.144978 D13 59.784141 58.929603 57.983039 56.956741 56.158012 D14 180.000000 179.130618 178.228115 177.295075 176.577889 D15 0.000000 2.147772 3.621410 4.321818 4.411569 D16 180.000000 -178.727253 -177.877122 -177.447666 -177.390200 D17 180.000000 -179.293127 -178.641920 -178.092901 -177.683500 D18 0.000000 -0.168153 -0.140452 0.137615 0.514732 D19 59.785987 58.952337 57.994838 56.955975 56.157665 D20 180.000000 179.149848 178.238164 177.292875 176.575012 D21 -59.785987 -60.588110 -61.468145 -62.426684 -63.148050 D22 -120.214013 -119.687178 -119.865040 -120.754631 -121.849686 D23 0.000000 0.510334 0.378286 -0.417731 -1.432339 D24 120.214013 120.772375 120.671976 119.862710 118.844599 6 7 8 9 10 Eigenvalues -- -0.696287 -0.696777 -0.697070 -0.697149 -0.697026 R1 1.336021 1.335675 1.335279 1.334774 1.334233 R2 1.083632 1.083817 1.083962 1.084183 1.084345 R3 1.082526 1.082629 1.082749 1.082822 1.082917 R4 1.490093 1.489163 1.488490 1.488809 1.489404 R5 1.510344 1.510058 1.509864 1.509578 1.509393 R6 1.336018 1.335674 1.335275 1.334773 1.334233 R7 1.510374 1.510078 1.509873 1.509587 1.509411 R8 1.082520 1.082628 1.082752 1.082820 1.082914 R9 1.083631 1.083815 1.083960 1.084179 1.084341 R10 1.093645 1.093717 1.093773 1.093792 1.093827 R11 1.094415 1.094452 1.094492 1.094428 1.094375 R12 1.090120 1.090194 1.090253 1.090362 1.090443 R13 1.094410 1.094448 1.094482 1.094430 1.094373 R14 1.090120 1.090190 1.090248 1.090359 1.090436 R15 1.093652 1.093726 1.093789 1.093800 1.093836 A1 121.119684 121.183158 121.239840 121.279446 121.311663 A2 121.941121 121.760765 121.599432 121.516017 121.453143 A3 116.919371 117.041890 117.152613 117.200715 117.234125 A4 122.044748 121.746312 121.492406 121.269318 121.120753 A5 120.580731 120.899981 121.179119 121.428312 121.635315 A6 117.358873 117.350016 117.328408 117.296503 117.226696 A7 122.045708 121.747635 121.495337 121.271313 121.123461 A8 117.361999 117.351879 117.329281 117.296644 117.226127 A9 120.576794 120.896960 121.175230 121.426107 121.632482 A10 121.941621 121.761631 121.599836 121.517286 121.453490 A11 121.120011 121.183321 121.239837 121.278437 121.312220 A12 116.918686 117.040829 117.151788 117.200375 117.233053 A13 111.585567 111.542401 111.512317 111.485477 111.480170 A14 111.257756 111.195291 111.135227 111.066252 110.988032 A15 110.846360 110.880599 110.906441 110.935693 110.965184 A16 106.851376 106.869052 106.879422 106.905113 106.910036 A17 107.886236 107.892384 107.904941 107.896592 107.897862 A18 108.234908 108.286251 108.331000 108.383695 108.434227 A19 111.260784 111.198699 111.135687 111.067295 110.985551 A20 110.844635 110.879756 110.904032 110.935724 110.962462 A21 111.584400 111.540959 111.514578 111.490067 111.486392 A22 108.234601 108.287032 108.333069 108.384079 108.434122 A23 106.852822 106.870009 106.880809 106.902400 106.910281 A24 107.884972 107.889468 107.901203 107.892950 107.896707 D1 -177.600964 -177.963211 -178.414914 -178.963971 -179.482935 D2 0.921761 1.319253 1.682026 1.941059 2.069356 D3 4.068788 3.447675 2.651043 1.767172 0.903678 D4 -177.408487 -177.269861 -177.252017 -177.327797 -177.544031 D5 30.000026 36.000032 42.000146 48.000114 54.000148 D6 -148.574819 -143.322499 -138.139950 -132.874072 -127.515808 D7 -148.568005 -143.306790 -138.093211 -132.868909 -127.486141 D8 32.857150 37.370678 41.766693 46.256905 50.997903 D9 117.737222 116.724099 115.855874 115.264271 115.066325 D10 -123.025288 -124.086654 -125.001852 -125.624714 -125.871906 D11 -2.533236 -3.548433 -4.429917 -5.012750 -5.228770 D12 -63.672655 -63.962875 -64.051080 -63.865235 -63.439221 D13 55.564835 55.226373 55.091194 55.245780 55.622548 D14 176.056887 175.764593 175.663130 175.857744 176.265685 D15 4.067724 3.446412 2.650738 1.771088 0.909451 D16 -177.596084 -177.966037 -178.442720 -178.967707 -179.506262 D17 -177.402419 -177.254830 -177.203796 -177.318528 -177.507313 D18 0.933772 1.332721 1.702746 1.942677 2.076974 D19 55.557279 55.225221 55.079704 55.227536 55.629416 D20 176.049808 175.766150 175.652942 175.840707 176.268921 D21 -63.683295 -63.966557 -64.066125 -63.883780 -63.435108 D22 -123.039625 -124.103404 -125.059916 -125.648089 -125.894779 D23 -2.547096 -3.562475 -4.486678 -5.034918 -5.255273 D24 117.719802 116.704818 115.794255 115.240594 115.040698 11 12 13 14 15 Eigenvalues -- -0.696740 -0.696345 -0.695906 -0.695470 -0.695066 R1 1.333667 1.333043 1.332464 1.331927 1.331504 R2 1.084457 1.084553 1.084608 1.084623 1.084619 R3 1.083033 1.083139 1.083265 1.083406 1.083551 R4 1.490408 1.491819 1.493356 1.494743 1.495927 R5 1.509280 1.509062 1.508791 1.508517 1.508160 R6 1.333670 1.333047 1.332464 1.331926 1.331503 R7 1.509292 1.509083 1.508816 1.508530 1.508170 R8 1.083031 1.083139 1.083264 1.083406 1.083550 R9 1.084456 1.084550 1.084603 1.084619 1.084616 R10 1.093828 1.093823 1.093852 1.093983 1.094209 R11 1.094320 1.094285 1.094260 1.094222 1.094176 R12 1.090531 1.090626 1.090730 1.090840 1.090951 R13 1.094320 1.094292 1.094259 1.094227 1.094173 R14 1.090526 1.090621 1.090725 1.090836 1.090946 R15 1.093830 1.093823 1.093864 1.093986 1.094208 A1 121.335140 121.351737 121.364951 121.379331 121.394031 A2 121.411200 121.406166 121.415600 121.442708 121.471137 A3 117.253569 117.242012 117.218930 117.176878 117.133088 A4 121.043579 121.033730 121.078130 121.189158 121.296338 A5 121.813739 121.978186 122.137925 122.291508 122.442307 A6 117.113728 116.952911 116.748185 116.482882 116.222973 A7 121.041921 121.030080 121.075664 121.186603 121.296458 A8 117.114460 116.957091 116.751816 116.484736 116.222619 A9 121.813897 121.977363 122.136280 122.292084 122.442196 A10 121.410771 121.406126 121.414777 121.441417 121.470284 A11 121.336802 121.354160 121.366892 121.380430 121.395199 A12 117.252289 117.239632 117.217817 117.177084 117.132825 A13 111.498523 111.515098 111.516564 111.467363 111.373833 A14 110.886729 110.762129 110.634171 110.530807 110.472436 A15 111.002737 111.067122 111.154060 111.254225 111.357041 A16 106.898441 106.866235 106.802818 106.731558 106.657046 A17 107.921163 107.957072 108.026370 108.113173 108.199737 A18 108.469869 108.510886 108.544158 108.580119 108.615337 A19 110.884328 110.761369 110.634789 110.529543 110.474285 A20 111.002506 111.066818 111.152572 111.255089 111.354808 A21 111.498363 111.516951 111.518028 111.467947 111.370890 A22 108.469379 108.510939 108.545573 108.580551 108.618887 A23 106.900784 106.863719 106.802195 106.730777 106.657257 A24 107.922264 107.958687 108.024990 108.113301 108.199525 D1 -179.978082 179.570386 179.200534 178.866856 178.588452 D2 2.035923 1.793650 1.446787 1.140615 0.927528 D3 0.134049 -0.537973 -1.068722 -1.522461 -1.905733 D4 -177.851947 -178.314710 -178.822469 -179.248702 -179.566657 D5 60.000156 66.000059 72.000060 78.000046 84.000098 D6 -121.947852 -116.124380 -110.144121 -104.150991 -98.210178 D7 -121.922544 -116.115580 -110.129868 -104.147331 -98.200325 D8 56.129448 61.759980 67.725952 73.701632 79.589399 D9 115.464861 116.779691 118.792027 120.688096 122.138106 D10 -125.543049 -124.340203 -122.490651 -120.782986 -119.523553 D11 -4.897738 -3.683705 -1.820135 -0.069912 1.263143 D12 -62.596574 -61.083175 -59.053650 -57.138804 -55.633924 D13 56.395515 57.796932 59.663672 61.390113 62.704417 D14 177.040826 178.453429 -179.665812 -177.896812 -176.508887 D15 0.133728 -0.547470 -1.076366 -1.526258 -1.901750 D16 179.995190 179.559392 179.191671 178.860792 178.584971 D17 -177.825767 -178.315062 -178.815194 -179.248646 -179.552196 D18 2.035695 1.791799 1.452843 1.138404 0.934526 D19 56.465310 57.869089 59.672222 61.426192 62.673525 D20 177.108234 178.524940 -179.656052 -177.860466 -176.535527 D21 -62.528035 -61.008561 -59.045670 -57.101299 -55.664404 D22 -125.498809 -124.276998 -122.496535 -120.750684 -119.564416 D23 -4.855885 -3.621146 -1.824808 -0.037342 1.226532 D24 115.507846 116.845353 118.785574 120.721825 122.097655 16 17 18 19 20 Eigenvalues -- -0.694712 -0.694434 -0.694269 -0.694269 -0.694467 R1 1.331193 1.331076 1.331153 1.331505 1.332101 R2 1.084549 1.084481 1.084368 1.084217 1.084058 R3 1.083669 1.083791 1.083880 1.083905 1.083789 R4 1.497051 1.498031 1.498705 1.498909 1.498439 R5 1.507925 1.507527 1.507335 1.507101 1.507165 R6 1.331192 1.331078 1.331146 1.331507 1.332121 R7 1.507933 1.507530 1.507329 1.507111 1.507153 R8 1.083666 1.083790 1.083878 1.083906 1.083784 R9 1.084545 1.084475 1.084363 1.084215 1.084055 R10 1.094423 1.094636 1.094714 1.094721 1.094561 R11 1.094112 1.094045 1.093955 1.093851 1.093723 R12 1.091037 1.091114 1.091151 1.091147 1.091067 R13 1.094113 1.094033 1.093954 1.093851 1.093695 R14 1.091032 1.091112 1.091149 1.091145 1.091067 R15 1.094426 1.094648 1.094726 1.094719 1.094591 A1 121.394322 121.398984 121.402474 121.391205 121.349435 A2 121.525080 121.575664 121.647367 121.730405 121.841150 A3 117.078477 117.022837 116.947797 116.876355 116.807684 A4 121.428211 121.447627 121.431580 121.365977 121.323259 A5 122.522319 122.563867 122.515966 122.399042 122.183521 A6 116.010235 115.955135 116.033991 116.231933 116.491926 A7 121.430045 121.444233 121.435243 121.363455 121.323435 A8 116.008874 115.957315 116.030338 116.234358 116.494765 A9 122.521694 122.564685 122.516096 122.399137 122.180595 A10 121.525837 121.575052 121.648769 121.729399 121.842411 A11 121.393671 121.400445 121.401240 121.390772 121.347337 A12 117.078304 117.021967 116.947541 116.877852 116.808497 A13 111.238037 111.110710 110.998469 110.911409 110.845884 A14 110.463461 110.508926 110.573965 110.678255 110.811564 A15 111.425636 111.477440 111.485626 111.487391 111.447050 A16 106.602202 106.541999 106.510756 106.475889 106.470925 A17 108.301029 108.363926 108.439631 108.496702 108.559217 A18 108.645035 108.670692 108.665568 108.622639 108.537695 A19 110.464314 110.507622 110.570411 110.678249 110.819084 A20 111.425852 111.475167 111.489220 111.486135 111.444846 A21 111.236775 111.110262 111.001562 110.914003 110.839893 A22 108.649349 108.673720 108.668531 108.622821 108.545193 A23 106.598793 106.544634 106.506568 106.474737 106.472473 A24 108.300272 108.362582 108.437408 108.496304 108.550980 D1 178.427060 178.491067 178.817484 179.444798 -179.816026 D2 0.796838 0.677867 0.442927 0.103940 -0.244449 D3 -2.118220 -2.103193 -1.758760 -1.090392 -0.310060 D4 -179.748442 -179.916392 179.866683 179.568750 179.261517 D5 90.000107 96.000124 102.000186 108.000123 113.999874 D6 -92.227478 -86.061656 -79.519432 -72.620576 -65.609159 D7 -92.223161 -86.049579 -79.525210 -72.620311 -65.594992 D8 85.549254 91.888641 98.955173 106.758990 114.795976 D9 122.796266 122.860255 122.652392 122.468701 122.457205 D10 -119.025528 -119.087680 -119.363670 -119.579414 -119.554065 D11 1.838491 1.874580 1.642094 1.444543 1.426099 D12 -54.953789 -55.064919 -55.804079 -56.903867 -57.951712 D13 63.224416 62.987146 62.179859 61.048018 60.037018 D14 -175.911564 -176.050595 -176.814377 -177.928025 -178.982818 D15 -2.122379 -2.108808 -1.762912 -1.085262 -0.306521 D16 178.431522 178.487735 178.824016 179.442294 -179.809136 D17 -179.747988 -179.909142 179.856427 179.574149 179.280060 D18 0.805913 0.687401 0.443354 0.101705 -0.222555 D19 63.201889 62.914569 62.148333 61.060374 59.845038 D20 -175.927907 -176.121752 -176.842154 -177.916292 -179.161601 D21 -54.971821 -55.139660 -55.830094 -56.891711 -58.146587 D22 -119.052366 -119.172576 -119.389291 -119.567343 -119.760358 D23 1.817839 1.791102 1.620222 1.455990 1.233003 D24 122.773925 122.773194 122.632282 122.480572 122.248017 21 22 23 24 25 Eigenvalues -- -0.694849 -0.695383 -0.696038 -0.696800 -0.697647 R1 1.332930 1.333888 1.334932 1.335957 1.336906 R2 1.083876 1.083728 1.083607 1.083522 1.083455 R3 1.083580 1.083194 1.082767 1.082379 1.082065 R4 1.497123 1.495345 1.493088 1.490470 1.487777 R5 1.507286 1.507640 1.508087 1.508580 1.509038 R6 1.332930 1.333896 1.334930 1.335970 1.336910 R7 1.507295 1.507642 1.508116 1.508579 1.509058 R8 1.083583 1.083195 1.082774 1.082378 1.082071 R9 1.083877 1.083726 1.083608 1.083523 1.083458 R10 1.094388 1.094128 1.093836 1.093527 1.093279 R11 1.093551 1.093404 1.093316 1.093352 1.093442 R12 1.090987 1.090842 1.090691 1.090528 1.090389 R13 1.093556 1.093386 1.093321 1.093361 1.093441 R14 1.090979 1.090840 1.090683 1.090523 1.090382 R15 1.094394 1.094143 1.093829 1.093528 1.093283 A1 121.300052 121.204418 121.113005 121.038454 120.987311 A2 121.985095 122.143360 122.304044 122.437232 122.523511 A3 116.713199 116.650725 116.581873 116.523877 116.489139 A4 121.331797 121.397611 121.474725 121.533766 121.560998 A5 121.873726 121.514670 121.128213 120.768627 120.476014 A6 116.781178 117.055046 117.342756 117.619551 117.864555 A7 121.337387 121.397897 121.476686 121.540676 121.562548 A8 116.776611 117.057815 117.344668 117.614591 117.864969 A9 121.872659 121.512099 121.124463 120.766460 120.474268 A10 121.989051 122.146722 122.307564 122.442630 122.528633 A11 121.299371 121.203042 121.111028 121.035344 120.984450 A12 116.709933 116.648715 116.580326 116.521591 116.486882 A13 110.791156 110.782052 110.818280 110.911019 111.021548 A14 111.012522 111.200464 111.377440 111.486842 111.526022 A15 111.387901 111.288978 111.158396 111.021023 110.893144 A16 106.490959 106.546480 106.638414 106.758901 106.896479 A17 108.593754 108.630154 108.652561 108.655463 108.621911 A18 108.394998 108.224044 108.028540 107.841621 107.717338 A19 111.007985 111.205259 111.375068 111.487360 111.528392 A20 111.387404 111.288762 111.158384 111.021731 110.891489 A21 110.794729 110.778598 110.821199 110.907931 111.019287 A22 108.395859 108.227166 108.026883 107.842241 107.718732 A23 106.489802 106.544673 106.639499 106.760450 106.896116 A24 108.595559 108.627644 108.652577 108.655262 108.622552 D1 -179.085658 -178.495203 -178.052881 -177.744546 -177.566280 D2 -0.455170 -0.635774 -0.804432 -1.034050 -1.251025 D3 0.431112 1.044602 1.556460 2.006416 2.358379 D4 179.061600 178.904031 178.804908 178.716913 178.673634 D5 119.999849 126.000098 132.000088 138.000042 144.000138 D6 -58.695231 -51.966042 -45.351260 -38.805564 -32.411736 D7 -58.697414 -51.950860 -45.348370 -38.810076 -32.407825 D8 122.607507 130.082999 137.300282 144.384318 151.180300 D9 122.424792 122.940557 124.044065 125.737811 127.285896 D10 -119.468839 -118.769821 -117.414062 -115.437212 -113.616966 D11 1.427536 1.970324 3.109018 4.828992 6.431291 D12 -58.885551 -59.111049 -58.597738 -57.426399 -56.265417 D13 59.220818 59.178573 59.944135 61.398577 62.831721 D14 -179.882806 179.918718 -179.532784 -178.335218 -177.120022 D15 0.436857 1.040626 1.548867 2.007026 2.359368 D16 -179.081171 -178.495512 -178.059717 -177.744648 -177.570552 D17 179.065011 178.916027 178.800471 178.712795 178.678715 D18 -0.453017 -0.620111 -0.808112 -1.038879 -1.251204 D19 59.206986 59.133529 59.995451 61.370927 62.804871 D20 -179.898997 179.880778 -179.485196 -178.361250 -177.144640 D21 -58.897338 -59.154676 -58.548154 -57.454298 -56.291866 D22 -119.480569 -118.830129 -117.365786 -115.460694 -113.647804 D23 1.413448 1.917120 3.153568 4.807129 6.402684 D24 122.415107 122.881666 124.090609 125.714081 127.255458 26 27 28 29 30 Eigenvalues -- -0.698517 -0.699328 -0.700014 -0.700530 -0.700850 R1 1.337706 1.338329 1.338856 1.339203 1.339405 R2 1.083418 1.083382 1.083344 1.083321 1.083304 R3 1.081848 1.081706 1.081576 1.081477 1.081409 R4 1.485274 1.483241 1.481725 1.480691 1.480111 R5 1.509345 1.509566 1.509545 1.509453 1.509379 R6 1.337711 1.338366 1.338852 1.339203 1.339414 R7 1.509334 1.509487 1.509504 1.509456 1.509409 R8 1.081858 1.081673 1.081563 1.081480 1.081412 R9 1.083414 1.083380 1.083345 1.083320 1.083305 R10 1.093152 1.093109 1.093169 1.093252 1.093346 R11 1.093548 1.093579 1.093558 1.093549 1.093513 R12 1.090238 1.090139 1.090052 1.090000 1.089977 R13 1.093549 1.093593 1.093568 1.093551 1.093510 R14 1.090239 1.090144 1.090057 1.089998 1.089972 R15 1.093161 1.093124 1.093173 1.093256 1.093347 A1 120.964305 120.956093 120.951719 120.942759 120.931653 A2 122.574434 122.610154 122.632849 122.648924 122.661086 A3 116.461255 116.433719 116.415388 116.408284 116.407253 A4 121.569314 121.570241 121.581338 121.595574 121.604586 A5 120.260673 120.093122 119.996803 119.924410 119.877580 A6 118.070032 118.253684 118.367309 118.452779 118.510785 A7 121.563426 121.585267 121.584148 121.592751 121.607348 A8 118.074681 118.237830 118.365493 118.457875 118.511314 A9 120.262307 120.095380 119.995764 119.922227 119.874309 A10 122.573254 122.612674 122.633134 122.649952 122.664704 A11 120.963368 120.951429 120.947729 120.940261 120.930552 A12 116.463370 116.435858 116.419099 116.409749 116.404738 A13 111.124009 111.205728 111.262470 111.323650 111.371738 A14 111.523848 111.505810 111.485930 111.458944 111.439676 A15 110.791791 110.710153 110.668373 110.639021 110.624029 A16 106.995142 107.080345 107.124591 107.150805 107.157826 A17 108.561502 108.479055 108.372330 108.263783 108.148285 A18 107.681285 107.697926 107.765693 107.842896 107.936771 A19 111.528791 111.510642 111.483642 111.460444 111.440223 A20 110.792567 110.715638 110.669378 110.637882 110.621277 A21 111.124944 111.203827 111.269189 111.327508 111.373976 A22 107.676567 107.701635 107.762714 107.843928 107.935450 A23 106.993479 107.072756 107.121844 107.148655 107.158355 A24 108.560864 108.474032 108.372271 108.260444 108.149056 D1 -177.605156 -177.835474 -178.255233 -178.772933 -179.370696 D2 -1.311299 -1.205583 -0.985543 -0.700930 -0.351100 D3 2.424785 2.234152 1.822929 1.295559 0.664116 D4 178.718642 178.864043 179.092619 179.367562 179.683712 D5 150.000154 156.000117 162.000019 167.999940 173.999914 D6 -26.379298 -20.718383 -15.311561 -10.102668 -5.034017 D7 -26.372065 -20.689712 -15.312729 -10.099540 -5.032665 D8 157.248482 162.591788 167.375690 171.797852 175.933403 D9 127.920067 127.603930 126.314583 124.624049 122.449330 D10 -112.791338 -112.956984 -114.165483 -115.799735 -117.946114 D11 7.141431 6.929913 5.765740 4.191356 2.140626 D12 -55.658365 -55.655637 -56.328714 -57.243748 -58.500900 D13 63.630230 63.783450 63.191220 62.332467 61.103657 D14 -176.437000 -176.329653 -176.877557 -177.676442 -178.809604 D15 2.425760 2.217490 1.823394 1.297055 0.656341 D16 -177.606033 -177.857161 -178.249158 -178.777205 -179.373068 D17 178.727105 178.875998 179.091879 179.372366 179.677344 D18 -1.304688 -1.198653 -0.980673 -0.701895 -0.352064 D19 63.610517 63.704028 63.233141 62.328080 61.126758 D20 -176.458866 -176.397502 -176.840235 -177.679298 -178.789656 D21 -55.679885 -55.727406 -56.286301 -57.249019 -58.480345 D22 -112.817900 -113.065084 -114.122521 -115.807180 -117.924400 D23 7.112717 6.833385 5.804103 4.185441 2.159187 D24 127.891698 127.503482 126.358037 124.615720 122.468497 31 32 33 34 35 Eigenvalues -- -0.700958 -0.700850 -0.700530 -0.700014 -0.699328 R1 1.339480 1.339423 1.339208 1.338854 1.338373 R2 1.083300 1.083305 1.083317 1.083341 1.083369 R3 1.081395 1.081413 1.081460 1.081556 1.081679 R4 1.479898 1.480088 1.480705 1.481757 1.483255 R5 1.509406 1.509422 1.509471 1.509462 1.509461 R6 1.339487 1.339414 1.339235 1.338854 1.338376 R7 1.509401 1.509421 1.509419 1.509446 1.509467 R8 1.081386 1.081406 1.081452 1.081555 1.081688 R9 1.083300 1.083306 1.083312 1.083342 1.083362 R10 1.093434 1.093503 1.093578 1.093597 1.093588 R11 1.093425 1.093351 1.093230 1.093184 1.093140 R12 1.089956 1.089971 1.089987 1.090061 1.090140 R13 1.093437 1.093340 1.093278 1.093190 1.093123 R14 1.089958 1.089970 1.089999 1.090067 1.090138 R15 1.093429 1.093506 1.093557 1.093592 1.093592 A1 120.931662 120.932072 120.930690 120.939583 120.950065 A2 122.667459 122.665209 122.659080 122.633177 122.608953 A3 116.400879 116.402711 116.410187 116.427186 116.440924 A4 121.605704 121.604940 121.599432 121.583969 121.574069 A5 119.859891 119.873849 119.905358 119.993999 120.108203 A6 118.534405 118.514238 118.467581 118.366873 118.235029 A7 121.612830 121.608589 121.603587 121.584050 121.568326 A8 118.526830 118.509547 118.453303 118.363677 118.240684 A9 119.860340 119.874844 119.915843 119.997183 120.106929 A10 122.669551 122.663974 122.657433 122.631824 122.605255 A11 120.930411 120.932754 120.931900 120.940131 120.953364 A12 116.400038 116.403263 116.410638 116.427990 116.441325 A13 111.406617 111.440406 111.458575 111.486059 111.504682 A14 111.410283 111.374205 111.330926 111.279011 111.209157 A15 110.614326 110.620346 110.637133 110.671839 110.724255 A16 107.163744 107.159650 107.143111 107.116484 107.071269 A17 108.039887 107.936058 107.843957 107.758984 107.699867 A18 108.043743 108.147703 108.265123 108.365782 108.468723 A19 111.407457 111.369929 111.327404 111.276060 111.212581 A20 110.615827 110.621226 110.645553 110.674633 110.721600 A21 111.409804 111.438278 111.465275 111.488819 111.499547 A22 108.038398 108.149250 108.254495 108.364777 108.473782 A23 107.163557 107.161180 107.139668 107.116149 107.070909 A24 108.043439 107.938822 107.845734 107.757568 107.699769 D1 180.003894 179.372405 178.773902 178.248814 177.854811 D2 0.001064 0.347447 0.715406 0.994337 1.220368 D3 0.005135 -0.659473 -1.303783 -1.838778 -2.236839 D4 -179.997695 -179.684431 -179.362279 -179.093255 -178.871281 D5 179.999903 -173.999887 -167.999846 -161.999848 -155.999844 D6 0.004331 5.034762 10.098446 15.299632 20.668415 D7 0.002696 5.037915 10.085686 15.297862 20.695538 D8 180.007125 -175.927435 -171.816022 -167.402658 -162.636202 D9 120.188129 117.938211 115.864244 114.129718 113.022240 D10 -120.196101 -122.452766 -124.564638 -126.349401 -127.548611 D11 -0.000336 -2.145639 -4.126675 -5.795449 -6.875837 D12 -59.814615 -61.116729 -62.254689 -63.212344 -63.723299 D13 59.801155 58.492294 57.316430 56.308538 55.705850 D14 -180.003080 178.799421 177.754392 176.862490 176.378624 D15 -0.003890 -0.661722 -1.307526 -1.845365 -2.252822 D16 -180.000123 179.372760 178.757125 178.243680 177.836605 D17 179.991624 -179.683432 -179.378498 -179.101469 -178.859863 D18 -0.004610 0.351051 0.686152 0.987576 1.229564 D19 59.828506 58.507933 57.294567 56.323422 55.730049 D20 180.016659 178.814765 177.722431 176.876018 176.409721 D21 -59.787269 -61.098715 -62.274319 -63.196898 -63.697515 D22 -120.167145 -122.440196 -124.574077 -126.332859 -127.551283 D23 0.021007 -2.133364 -4.146213 -5.780262 -6.871610 D24 120.217080 117.953155 115.857038 114.146821 113.021154 36 37 38 39 40 Eigenvalues -- -0.698517 -0.697646 -0.696800 -0.696038 -0.695383 R1 1.337713 1.336926 1.335957 1.334917 1.333896 R2 1.083409 1.083463 1.083524 1.083609 1.083730 R3 1.081851 1.082051 1.082382 1.082779 1.083196 R4 1.485302 1.487753 1.490491 1.493106 1.495378 R5 1.509335 1.509016 1.508599 1.508143 1.507621 R6 1.337711 1.336906 1.335955 1.334928 1.333874 R7 1.509326 1.509030 1.508602 1.508049 1.507661 R8 1.081844 1.082068 1.082376 1.082772 1.083192 R9 1.083409 1.083461 1.083520 1.083610 1.083734 R10 1.093537 1.093473 1.093347 1.093317 1.093405 R11 1.093160 1.093306 1.093522 1.093814 1.094134 R12 1.090247 1.090381 1.090525 1.090685 1.090841 R13 1.093156 1.093299 1.093521 1.093829 1.094126 R14 1.090251 1.090374 1.090530 1.090697 1.090850 R15 1.093539 1.093455 1.093347 1.093324 1.093385 A1 120.962816 120.973033 121.036320 121.115326 121.202723 A2 122.574246 122.537590 122.442000 122.307267 122.147256 A3 116.462925 116.489358 116.521251 116.576307 116.648509 A4 121.564788 121.577184 121.535568 121.479385 121.391452 A5 120.261365 120.465858 120.767309 121.125790 121.508816 A6 118.073590 117.857831 117.619137 117.340967 117.067365 A7 121.567165 121.560828 121.535999 121.464657 121.399567 A8 118.071520 117.867549 117.618388 117.347914 117.055679 A9 120.260660 120.471442 120.767724 121.133493 121.512530 A10 122.573870 122.525063 122.438125 122.301451 122.146506 A11 120.962616 120.984822 121.038272 121.116097 121.204797 A12 116.463504 116.490083 116.523161 116.581359 116.647234 A13 111.527520 111.536441 111.487543 111.374370 111.205108 A14 111.124505 111.024978 110.905156 110.817797 110.786474 A15 110.792387 110.895141 111.019338 111.156086 111.287433 A16 106.998773 106.885374 106.764159 106.644064 106.544095 A17 107.676509 107.711257 107.844215 108.025164 108.220234 A18 108.557628 108.622359 108.654900 108.656553 108.628507 A19 111.126407 111.030276 110.907034 110.821177 110.778913 A20 110.793171 110.892447 111.018339 111.161348 111.286861 A21 111.524716 111.524135 111.487481 111.377059 111.202988 A22 108.558598 108.619307 108.658153 108.651011 108.626379 A23 106.999530 106.891380 106.762720 106.636525 106.550659 A24 107.674876 107.718509 107.841548 108.026155 108.226617 D1 177.603584 177.569434 177.748491 178.059956 178.496920 D2 1.314697 1.267385 1.036525 0.800186 0.627183 D3 -2.439355 -2.376998 -2.005122 -1.545491 -1.040496 D4 -178.728242 -178.679047 -178.717088 -178.805261 -178.910234 D5 -149.999991 -143.999847 -137.999942 -131.999930 -125.999905 D6 26.360046 32.376225 38.813574 45.357732 51.965132 D7 26.367268 32.395091 38.811568 45.359412 51.960569 D8 -157.272696 -151.228837 -144.374915 -137.282926 -130.074394 D9 112.781389 113.580002 115.471636 117.363694 118.774969 D10 -127.922657 -127.327713 -125.700187 -124.089650 -122.932564 D11 -7.148187 -6.468879 -4.797187 -3.151432 -1.962450 D12 -63.635088 -62.856798 -61.365640 -60.005546 -59.182946 D13 55.660867 56.235487 57.462537 58.541110 59.109520 D14 176.435337 177.094321 178.365537 179.479328 -179.920365 D15 -2.439916 -2.379678 -2.003270 -1.548278 -1.045602 D16 177.597719 177.553279 177.746472 178.058356 178.499425 D17 -178.721379 -178.662493 -178.717267 -178.806254 -178.919799 D18 1.316257 1.270463 1.032475 0.800381 0.625227 D19 55.617090 56.263201 57.428923 58.607583 59.152221 D20 176.394595 177.119925 178.336638 179.544627 -179.885908 D21 -63.679230 -62.832068 -61.398645 -59.933568 -59.142211 D22 -127.973441 -127.319479 -125.731811 -124.025480 -122.885199 D23 -7.195935 -6.462756 -4.824095 -3.088436 -1.923329 D24 112.730239 113.585251 115.440622 117.433370 118.820369 41 42 43 44 45 Eigenvalues -- -0.694849 -0.694467 -0.694269 -0.694268 -0.694434 R1 1.332916 1.332124 1.331495 1.331166 1.331088 R2 1.083882 1.084038 1.084227 1.084368 1.084472 R3 1.083562 1.083830 1.083879 1.083881 1.083787 R4 1.497176 1.498379 1.498982 1.498709 1.498007 R5 1.507297 1.507158 1.507077 1.507284 1.507533 R6 1.332910 1.332111 1.331488 1.331165 1.331076 R7 1.507303 1.507086 1.507209 1.507286 1.507571 R8 1.083569 1.083793 1.083930 1.083877 1.083806 R9 1.083882 1.084038 1.084228 1.084371 1.084479 R10 1.093547 1.093713 1.093866 1.093962 1.094060 R11 1.094392 1.094570 1.094737 1.094726 1.094633 R12 1.090977 1.091087 1.091142 1.091147 1.091110 R13 1.094381 1.094615 1.094670 1.094728 1.094617 R14 1.090983 1.091069 1.091154 1.091162 1.091113 R15 1.093548 1.093750 1.093819 1.093956 1.094030 A1 121.289538 121.359536 121.383064 121.402458 121.398902 A2 121.986417 121.833681 121.737849 121.645797 121.579412 A3 116.722471 116.805113 116.877142 116.949343 117.019284 A4 121.335138 121.310999 121.376447 121.418036 121.461923 A5 121.878316 122.177379 122.398890 122.521177 122.560665 A6 116.773212 116.510119 116.221605 116.042588 115.944702 A7 121.327730 121.341536 121.344396 121.427040 121.445372 A8 116.779882 116.467430 116.261551 116.034494 115.962359 A9 121.878755 122.189716 122.391140 122.520276 122.559221 A10 121.982365 121.840297 121.729439 121.645941 121.575498 A11 121.291244 121.352282 121.399353 121.400008 121.405452 A12 116.724776 116.805749 116.869271 116.951661 117.016655 A13 111.005689 110.819890 110.673577 110.572685 110.501599 A14 110.792333 110.848482 110.915923 111.005804 111.115202 A15 111.387836 111.442917 111.493356 111.492317 111.480635 A16 106.490349 106.477859 106.467211 106.502777 106.539030 A17 108.402001 108.530420 108.625876 108.665683 108.668459 A18 108.593293 108.552791 108.495737 108.433890 108.368567 A19 110.795271 110.845037 110.915427 111.002439 111.113310 A20 111.385745 111.462824 111.469316 111.493133 111.472223 A21 111.006830 110.812229 110.673737 110.577263 110.504538 A22 108.594309 108.551244 108.498569 108.430800 108.367608 A23 106.492643 106.457330 106.497096 106.505690 106.547266 A24 108.396734 108.542277 108.619891 108.663801 108.669275 D1 179.083746 179.802733 -179.458094 -178.825295 -178.482881 D2 0.455130 0.264271 -0.118458 -0.438971 -0.648097 D3 -0.444731 0.287895 1.065034 1.755929 2.097830 D4 -179.073347 -179.250568 -179.595330 -179.857747 179.932615 D5 -119.999939 -113.999819 -107.999823 -102.000006 -95.999943 D6 58.681103 65.591367 72.606864 79.514023 86.039913 D7 58.695699 65.563634 72.621707 79.514370 86.029421 D8 -122.623259 -114.845180 -106.771606 -98.971601 -91.930722 D9 119.532662 119.635358 119.603376 119.346540 119.096562 D10 -122.365321 -122.360372 -122.455635 -122.675631 -122.856902 D11 -1.367889 -1.338467 -1.425522 -1.663006 -1.860009 D12 -59.155343 -59.923991 -61.025093 -62.186148 -62.957289 D13 58.946674 58.080278 56.915896 55.791680 55.089247 D14 179.944106 179.102184 177.946009 176.804306 176.086140 D15 -0.447573 0.289221 1.074285 1.744346 2.102870 D16 179.074787 179.803694 -179.448007 -178.835288 -178.476998 D17 -179.060918 -179.278342 -179.570033 -179.869055 179.926821 D18 0.461442 0.236130 -0.092325 -0.448689 -0.653046 D19 58.887039 58.056706 56.883161 55.813062 55.024148 D20 179.886357 179.087827 177.900128 176.819985 176.012734 D21 -59.220436 -59.915010 -61.094740 -62.169171 -63.033306 D22 -122.439748 -122.355873 -122.503221 -122.654763 -122.911050 D23 -1.440430 -1.324752 -1.486255 -1.647840 -1.922465 D24 119.452777 119.672411 119.518877 119.363004 119.031495 46 47 48 49 50 Eigenvalues -- -0.694712 -0.695066 -0.695470 -0.695906 -0.696345 R1 1.331203 1.331500 1.331930 1.332461 1.333047 R2 1.084557 1.084611 1.084621 1.084600 1.084550 R3 1.083672 1.083539 1.083404 1.083267 1.083139 R4 1.497075 1.495977 1.494746 1.493325 1.491823 R5 1.507880 1.508173 1.508533 1.508827 1.509083 R6 1.331205 1.331501 1.331934 1.332462 1.333048 R7 1.507839 1.508199 1.508486 1.508819 1.509058 R8 1.083674 1.083544 1.083402 1.083269 1.083138 R9 1.084564 1.084609 1.084627 1.084605 1.084549 R10 1.094130 1.094185 1.094222 1.094260 1.094292 R11 1.094414 1.094198 1.093988 1.093860 1.093823 R12 1.091034 1.090940 1.090836 1.090727 1.090619 R13 1.094433 1.094190 1.093990 1.093852 1.093821 R14 1.091040 1.090946 1.090839 1.090727 1.090628 R15 1.094126 1.094181 1.094228 1.094254 1.094286 A1 121.395704 121.389566 121.379609 121.367893 121.354027 A2 121.524504 121.479262 121.440946 121.413974 121.405553 A3 117.077604 117.129522 117.178357 117.217621 117.240337 A4 121.409197 121.305878 121.185088 121.079957 121.029097 A5 122.519608 122.430430 122.291105 122.137511 121.975087 A6 116.032563 116.225621 116.487120 116.746226 116.960223 A7 121.404960 121.309225 121.185711 121.083389 121.032321 A8 116.036335 116.224624 116.485671 116.743191 116.955154 A9 122.520129 122.428323 122.292091 122.137460 121.977259 A10 121.525788 121.478377 121.443449 121.416029 121.402710 A11 121.395519 121.389426 121.377965 121.366600 121.350555 A12 117.076514 117.130536 117.177495 117.216860 117.246652 A13 110.465519 110.473195 110.530674 110.631893 110.762196 A14 111.246456 111.369031 111.468112 111.519569 111.517974 A15 111.426091 111.355819 111.254155 111.154547 111.064850 A16 106.595583 106.655788 106.731072 106.802365 106.863769 A17 108.647806 108.614638 108.581299 108.545180 108.510463 A18 108.293399 108.207156 108.111916 108.024527 107.959269 A19 111.246497 111.371634 111.467904 111.516339 111.516670 A20 111.429466 111.352510 111.257368 111.153066 111.066057 A21 110.470380 110.471838 110.532249 110.633004 110.762405 A22 108.292161 108.206191 108.112984 108.025097 107.957250 A23 106.592927 106.661144 106.727435 106.804315 106.866855 A24 108.642927 108.612572 108.578937 108.546486 108.509284 D1 -178.446049 -178.598289 -178.863510 -179.188860 -179.560506 D2 -0.797059 -0.927814 -1.144482 -1.452235 -1.796829 D3 2.107875 1.882549 1.526659 1.078717 0.547534 D4 179.756865 179.553024 179.245687 178.815342 178.311211 D5 -90.000007 -83.999960 -78.000037 -72.000059 -66.000042 D6 92.204488 98.184867 104.149541 110.135803 116.118400 D7 92.206141 98.191817 104.154240 110.146075 116.128235 D8 -85.589364 -79.623356 -73.696182 -67.718063 -61.753323 D9 119.045455 119.512188 120.763172 122.486255 124.296476 D10 -122.777944 -122.153600 -120.708125 -118.796545 -116.824601 D11 -1.823777 -1.273323 0.048745 1.815656 3.641986 D12 -63.187550 -62.706511 -61.416994 -59.684409 -57.853456 D13 54.989051 55.627701 57.111708 59.032791 61.025467 D14 175.943219 176.507978 177.868578 179.644992 -178.507946 D15 2.107450 1.880817 1.525318 1.068605 0.538455 D16 -178.445376 -178.601653 -178.865537 -179.198875 -179.569172 D17 179.758264 179.558714 179.249268 178.816005 178.312314 D18 -0.794563 -0.923756 -1.141586 -1.451475 -1.795312 D19 54.958734 55.664991 57.110090 59.079027 61.079138 D20 175.913676 176.543549 177.870395 179.688730 -178.456901 D21 -63.217701 -62.676680 -61.414957 -59.639262 -57.802952 D22 -122.809821 -122.123476 -120.714490 -118.760778 -116.780887 D23 -1.854878 -1.244918 0.045815 1.848926 3.683075 D24 119.013744 119.534853 120.760464 122.520934 124.337023 51 52 53 54 55 Eigenvalues -- -0.696740 -0.697026 -0.697149 -0.697070 -0.696777 R1 1.333655 1.334238 1.334779 1.335262 1.335685 R2 1.084450 1.084337 1.084186 1.084011 1.083824 R3 1.083018 1.082918 1.082825 1.082724 1.082619 R4 1.490442 1.489380 1.488837 1.488752 1.489198 R5 1.509281 1.509442 1.509597 1.509797 1.510054 R6 1.333639 1.334242 1.334791 1.335268 1.335681 R7 1.509257 1.509421 1.509574 1.509803 1.510035 R8 1.083024 1.082920 1.082820 1.082717 1.082622 R9 1.084471 1.084329 1.084181 1.084012 1.083832 R10 1.094321 1.094379 1.094420 1.094450 1.094444 R11 1.093824 1.093817 1.093796 1.093767 1.093718 R12 1.090533 1.090441 1.090355 1.090273 1.090194 R13 1.093820 1.093817 1.093792 1.093764 1.093713 R14 1.090522 1.090452 1.090364 1.090272 1.090200 R15 1.094338 1.094370 1.094412 1.094439 1.094457 A1 121.331486 121.312302 121.281567 121.236375 121.181669 A2 121.409347 121.452290 121.521857 121.625276 121.763045 A3 117.259050 117.234215 117.192657 117.129860 117.041090 A4 121.044446 121.128657 121.266860 121.482881 121.740933 A5 121.812734 121.633416 121.422847 121.181289 120.900018 A6 117.113696 117.220611 117.304452 117.335733 117.355610 A7 121.049121 121.126101 121.265907 121.479636 121.742691 A8 117.111585 117.218706 117.299795 117.334396 117.354825 A9 121.810447 121.637923 121.428455 121.185881 120.898931 A10 121.422097 121.444354 121.511853 121.621529 121.766985 A11 121.335231 121.311327 121.279505 121.236287 121.182944 A12 117.242552 117.243143 117.204744 117.133687 117.035871 A13 110.882880 110.982475 111.066262 111.134968 111.198751 A14 111.498128 111.488484 111.493405 111.510964 111.540084 A15 111.003017 110.963303 110.933372 110.911102 110.880421 A16 106.902760 106.911752 106.903402 106.887935 106.872117 A17 108.473319 108.426489 108.384328 108.335560 108.288103 A18 107.917607 107.903003 107.891795 107.888633 107.886455 A19 111.501876 111.487772 111.488584 111.506242 111.544273 A20 111.002284 110.964734 110.934549 110.909549 110.879495 A21 110.881865 110.980191 111.063098 111.132968 111.198723 A22 107.922319 107.901686 107.894572 107.892027 107.890057 A23 106.897606 106.913322 106.908757 106.890673 106.870202 A24 108.471628 108.427880 108.383372 108.338187 108.283002 D1 -179.995067 179.499674 178.964322 178.437923 177.969101 D2 -2.014980 -2.056280 -1.938683 -1.678675 -1.338270 D3 -0.123159 -0.908756 -1.776209 -2.652548 -3.442236 D4 177.856928 177.535290 177.320786 177.230854 177.250392 D5 -60.000079 -54.000039 -48.000032 -42.000078 -36.000084 D6 121.919162 127.487619 132.867306 138.106381 143.319784 D7 121.928281 127.489706 132.867160 138.112216 143.330767 D8 -56.152478 -51.022636 -46.265503 -41.781326 -37.349366 D9 125.452332 125.803881 125.642692 124.966983 124.088553 D10 -115.552949 -115.130407 -115.243212 -115.881063 -116.717552 D11 4.805060 5.175533 5.031485 4.386306 3.545785 D12 -56.491901 -55.693892 -55.225939 -55.144951 -55.248247 D13 62.502819 63.371819 63.888157 64.007003 63.945648 D14 -177.139173 -176.322241 -175.837146 -175.725628 -175.791016 D15 -0.131732 -0.909624 -1.773415 -2.656121 -3.446590 D16 179.998109 179.495643 178.964963 178.434759 177.965015 D17 177.857920 177.536500 177.323336 177.233333 177.257405 D18 -2.012239 -2.058233 -1.938285 -1.675787 -1.330990 D19 62.542237 63.374919 63.837490 64.022443 63.977287 D20 -177.091739 -176.320320 -175.886736 -175.710114 -175.752623 D21 -56.447778 -55.690786 -55.278073 -55.128506 -55.216954 D22 -115.522868 -115.129293 -115.293672 -115.871431 -116.696778 D23 4.843156 5.175468 4.982102 4.396013 3.573312 D24 125.487118 125.805002 125.590765 124.977621 124.108981 56 57 58 59 60 Eigenvalues -- -0.696287 -0.695643 -0.694915 -0.694210 -0.693676 R1 1.336046 1.336343 1.336582 1.336774 1.336893 R2 1.083635 1.083446 1.083272 1.083120 1.083008 R3 1.082510 1.082394 1.082269 1.082138 1.082041 R4 1.490132 1.491484 1.493119 1.494792 1.496255 R5 1.510361 1.510701 1.511055 1.511369 1.511597 R6 1.336050 1.336344 1.336580 1.336772 1.336892 R7 1.510338 1.510672 1.511026 1.511347 1.511565 R8 1.082516 1.082398 1.082267 1.082145 1.082038 R9 1.083636 1.083448 1.083270 1.083122 1.083006 R10 1.094424 1.094363 1.094256 1.094080 1.093820 R11 1.093633 1.093529 1.093417 1.093330 1.093331 R12 1.090120 1.090043 1.089967 1.089898 1.089842 R13 1.093633 1.093527 1.093419 1.093327 1.093336 R14 1.090120 1.090043 1.089965 1.089899 1.089842 R15 1.094423 1.094367 1.094255 1.094087 1.093818 A1 121.118079 121.043595 120.967941 120.895380 120.839239 A2 121.944675 122.158481 122.394407 122.623262 122.819986 A3 116.917602 116.774865 116.615371 116.465483 116.335304 A4 122.043308 122.364121 122.677368 122.948086 123.137570 A5 120.579330 120.234967 119.887758 119.573271 119.325001 A6 117.362017 117.369764 117.393085 117.442038 117.522600 A7 122.043338 122.363594 122.674916 122.948975 123.135960 A8 117.358483 117.367472 117.390943 117.440206 117.521395 A9 120.582732 120.237861 119.892526 119.573996 119.328019 A10 121.944315 122.159062 122.391455 122.626132 122.819229 A11 121.117424 121.045477 120.968892 120.898252 120.838490 A12 116.918527 116.772291 116.617400 116.459672 116.336761 A13 111.256725 111.313985 111.380228 111.462859 111.574418 A14 111.590356 111.653017 111.720311 111.774590 111.785750 A15 110.844111 110.799463 110.745905 110.688482 110.632315 A16 106.855510 106.839719 106.827238 106.819628 106.815140 A17 108.229399 108.165730 108.093625 108.015594 107.946750 A18 107.886046 107.886220 107.886423 107.887999 107.890857 A19 111.589249 111.652427 111.718147 111.776306 111.780261 A20 110.845345 110.801474 110.747252 110.687037 110.634807 A21 111.256152 111.314997 111.378784 111.460083 111.575404 A22 107.886406 107.884824 107.887036 107.888530 107.893596 A23 106.855051 106.838138 106.827253 106.818788 106.813804 A24 108.229954 108.166107 108.095388 108.018589 107.947479 D1 177.594802 177.398854 177.456886 177.870314 178.750195 D2 -0.942367 -0.517093 -0.129440 0.128723 0.186908 D3 -4.067410 -4.404567 -4.318674 -3.630789 -2.132217 D4 177.395420 177.679486 178.095001 178.627620 179.304496 D5 -30.000092 -24.000128 -18.000163 -12.000172 -6.000168 D6 148.577183 153.974863 159.647975 165.780056 172.597127 D7 148.581880 153.972377 159.642924 165.786616 172.587382 D8 -32.840846 -28.052631 -22.708938 -16.433155 -8.815323 D9 123.002986 121.822418 120.742000 119.844824 119.615932 D10 -117.751788 -118.871924 -119.878185 -120.692249 -120.843170 D11 2.520116 1.411891 0.414547 -0.400310 -0.578483 D12 -55.600861 -56.195408 -56.969844 -58.019772 -59.027512 D13 63.644365 63.110250 62.409971 61.443155 60.513386 D14 -176.083730 -176.605935 -177.297297 -178.264905 -179.221927 D15 -4.070372 -4.406269 -4.313441 -3.635459 -2.130872 D16 177.595608 177.401543 177.461023 177.868990 178.755458 D17 177.397402 177.675333 178.095223 178.629698 179.295985 D18 -0.936618 -0.516855 -0.130313 0.134147 0.182316 D19 63.669836 63.134378 62.394314 61.492263 60.491168 D20 -176.057706 -176.582603 -177.312710 -178.214961 -179.242643 D21 -55.573686 -56.169564 -56.983083 -57.968867 -59.044964 D22 -117.730991 -118.845435 -119.889110 -120.649463 -120.856092 D23 2.541467 1.437583 0.403866 -0.356688 -0.589904 D24 123.025487 121.850622 120.733492 119.889406 119.607775 61 Eigenvalues -- -0.693470 R1 1.336955 R2 1.082967 R3 1.081990 R4 1.496825 R5 1.511684 R6 1.336948 R7 1.511655 R8 1.081993 R9 1.082967 R10 1.093518 R11 1.093516 R12 1.089821 R13 1.093515 R14 1.089817 R15 1.093518 A1 120.812622 A2 122.901124 A3 116.286254 A4 123.211985 A5 119.225474 A6 117.562541 A7 123.210533 A8 117.558594 A9 119.230873 A10 122.900100 A11 120.816473 A12 116.283427 A13 111.708059 A14 111.706278 A15 110.606506 A16 106.814330 A17 107.902853 A18 107.905519 A19 111.704461 A20 110.609011 A21 111.704551 A22 107.906093 A23 106.815106 A24 107.904489 D1 -179.996749 D2 -0.004757 D3 0.003363 D4 -180.004644 D5 0.000015 D6 -179.994935 D7 -179.992103 D8 0.012947 D9 120.190336 D10 -120.232672 D11 -0.020074 D12 -59.817220 D13 59.759772 D14 179.972369 D15 -0.000172 D16 179.999284 D17 -180.005302 D18 -0.005847 D19 59.779612 D20 179.993427 D21 -59.794728 D22 -120.215546 D23 -0.001731 D24 120.210114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483961 0.009889 2.338718 2 6 0 -0.274218 0.005015 1.769556 3 6 0 1.000744 -0.004983 2.553685 4 6 0 1.038482 -0.009892 3.890091 5 1 0 0.146986 -0.006978 4.503227 6 1 0 1.983821 -0.017130 4.418387 7 1 0 -2.381848 0.017065 1.733272 8 1 0 -1.629044 0.007000 3.410933 9 6 0 -0.167969 0.009524 0.261617 10 1 0 0.375028 0.885886 -0.102975 11 1 0 0.365806 -0.870033 -0.108843 12 1 0 -1.158567 0.016275 -0.192673 13 6 0 2.298520 -0.009515 1.778536 14 1 0 2.388440 0.870218 1.135294 15 1 0 3.150902 -0.016637 2.457575 16 1 0 2.378665 -0.885705 1.129190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336955 0.000000 3 C 2.494031 1.496825 0.000000 4 C 2.961395 2.494007 1.336948 0.000000 5 H 2.710234 2.765956 2.128290 1.081993 0.000000 6 H 4.043670 3.480738 2.108009 1.082967 1.838822 7 H 1.082967 2.107976 3.480731 4.043667 3.750763 8 H 1.081990 2.128304 2.766008 2.710272 2.085086 9 C 2.458899 1.511684 2.572873 3.823836 4.253319 10 H 3.191407 2.168830 2.871065 4.145741 4.697479 11 H 3.191623 2.168807 2.870630 4.145336 4.697226 12 H 2.552227 2.152334 3.493645 4.636450 4.874062 13 C 3.823786 2.572795 1.511655 2.458935 3.471750 14 H 4.145345 2.870646 2.168758 3.191534 4.139633 15 H 4.636462 3.493606 2.152336 2.552345 3.634322 16 H 4.145471 2.870756 2.168761 3.191507 4.139647 6 7 8 9 10 6 H 0.000000 7 H 5.125434 0.000000 8 H 3.750779 1.838847 0.000000 9 C 4.680774 2.658399 3.471734 0.000000 10 H 4.883275 3.424473 4.139601 1.093518 0.000000 11 H 4.882748 3.424899 4.139739 1.093516 1.755952 12 H 5.580107 2.281596 3.634200 1.089821 1.765271 13 C 2.658554 4.680662 4.253323 2.895682 2.835780 14 H 3.424880 4.882734 4.697218 2.835371 2.363765 15 H 2.281854 5.580060 4.874149 3.979676 3.882840 16 H 3.424783 4.882867 4.697341 2.835395 2.944712 11 12 13 14 15 11 H 0.000000 12 H 1.765299 0.000000 13 C 2.835150 3.979671 0.000000 14 H 2.944044 3.882521 1.093515 0.000000 15 H 3.882209 5.059290 1.089817 1.765302 0.000000 16 H 2.363170 3.882383 1.093518 1.755961 1.765286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8344023 3.2937423 2.0073909 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.18589 -10.18561 -10.16683 -10.16681 -10.15896 Alpha occ. eigenvalues -- -10.15893 -0.83166 -0.76214 -0.70484 -0.67123 Alpha occ. eigenvalues -- -0.59720 -0.50401 -0.48673 -0.45247 -0.43648 Alpha occ. eigenvalues -- -0.41566 -0.40256 -0.38849 -0.38673 -0.35045 Alpha occ. eigenvalues -- -0.34409 -0.30297 -0.22803 Alpha virt. eigenvalues -- -0.04187 0.00315 0.02042 0.02417 0.04208 Alpha virt. eigenvalues -- 0.04547 0.04886 0.04967 0.06199 0.07506 Alpha virt. eigenvalues -- 0.08089 0.08521 0.08833 0.10430 0.11158 Alpha virt. eigenvalues -- 0.12122 0.12422 0.12431 0.13165 0.15325 Alpha virt. eigenvalues -- 0.15367 0.17019 0.17607 0.18294 0.18935 Alpha virt. eigenvalues -- 0.20359 0.20605 0.21143 0.21177 0.21906 Alpha virt. eigenvalues -- 0.23365 0.24231 0.24676 0.26821 0.28007 Alpha virt. eigenvalues -- 0.29678 0.30494 0.33288 0.33589 0.39439 Alpha virt. eigenvalues -- 0.41080 0.41148 0.41738 0.42668 0.45294 Alpha virt. eigenvalues -- 0.46984 0.51277 0.51625 0.52087 0.52205 Alpha virt. eigenvalues -- 0.52959 0.55210 0.55233 0.56074 0.57643 Alpha virt. eigenvalues -- 0.59725 0.61225 0.61825 0.62106 0.63455 Alpha virt. eigenvalues -- 0.65819 0.65967 0.66123 0.66370 0.67403 Alpha virt. eigenvalues -- 0.68715 0.71615 0.72348 0.73105 0.76621 Alpha virt. eigenvalues -- 0.77001 0.79578 0.79867 0.81170 0.82580 Alpha virt. eigenvalues -- 0.86592 0.90588 0.91473 0.91880 0.96172 Alpha virt. eigenvalues -- 0.99817 1.01114 1.05164 1.09629 1.10944 Alpha virt. eigenvalues -- 1.11785 1.12021 1.13373 1.15199 1.17376 Alpha virt. eigenvalues -- 1.22649 1.25277 1.26241 1.26867 1.31865 Alpha virt. eigenvalues -- 1.33293 1.35534 1.38313 1.43727 1.45109 Alpha virt. eigenvalues -- 1.47484 1.47834 1.49849 1.50352 1.52933 Alpha virt. eigenvalues -- 1.71162 1.73259 1.74095 1.74264 1.75050 Alpha virt. eigenvalues -- 1.79337 1.84456 1.85645 1.92573 1.99232 Alpha virt. eigenvalues -- 2.00891 2.03597 2.05879 2.11527 2.15110 Alpha virt. eigenvalues -- 2.16840 2.18026 2.20997 2.22686 2.30605 Alpha virt. eigenvalues -- 2.33055 2.33556 2.34994 2.37799 2.39105 Alpha virt. eigenvalues -- 2.40687 2.47854 2.48163 2.51785 2.57273 Alpha virt. eigenvalues -- 2.61061 2.66408 2.71807 2.73190 2.75541 Alpha virt. eigenvalues -- 2.77042 2.82378 2.84572 2.85450 2.89261 Alpha virt. eigenvalues -- 2.91578 2.94704 2.95110 2.97699 3.05858 Alpha virt. eigenvalues -- 3.10665 3.12777 3.13231 3.18966 3.22611 Alpha virt. eigenvalues -- 3.23758 3.26596 3.28974 3.31718 3.33224 Alpha virt. eigenvalues -- 3.34565 3.36717 3.40807 3.46394 3.49984 Alpha virt. eigenvalues -- 3.50389 3.57364 3.58676 3.58711 3.60529 Alpha virt. eigenvalues -- 3.64321 3.66585 3.67074 3.68174 3.71661 Alpha virt. eigenvalues -- 3.72148 3.81126 3.83494 3.84047 3.86495 Alpha virt. eigenvalues -- 3.98125 4.01379 4.17619 4.17699 4.18201 Alpha virt. eigenvalues -- 4.21947 4.22776 4.24237 4.34991 4.35950 Alpha virt. eigenvalues -- 4.68813 4.84364 5.04288 23.79690 23.85828 Alpha virt. eigenvalues -- 23.99363 24.08719 24.16803 24.30408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.083709 0.135622 0.189751 -0.515090 -0.051313 0.010857 2 C 0.135622 5.135493 -0.063925 0.189803 0.022110 0.042128 3 C 0.189751 -0.063925 5.135464 0.135495 -0.101473 -0.022296 4 C -0.515090 0.189803 0.135495 6.084157 0.492252 0.354136 5 H -0.051313 0.022110 -0.101473 0.492252 0.594936 -0.041983 6 H 0.010857 0.042128 -0.022296 0.354136 -0.041983 0.582092 7 H 0.354175 -0.022331 0.042113 0.010858 0.000035 -0.000001 8 H 0.492164 -0.101396 0.022092 -0.051287 0.002980 0.000035 9 C -0.284493 0.246641 0.006628 0.101627 0.011407 0.000032 10 H -0.003589 -0.050802 -0.000213 0.005860 0.000042 -0.000033 11 H -0.003640 -0.050848 -0.000071 0.005873 0.000042 -0.000033 12 H -0.015074 -0.042551 0.028496 -0.002961 -0.000079 0.000023 13 C 0.101597 0.006572 0.246687 -0.284578 -0.010402 -0.018468 14 H 0.005883 -0.000089 -0.050859 -0.003631 -0.000497 0.000663 15 H -0.002962 0.028508 -0.042542 -0.015085 0.000544 0.003107 16 H 0.005858 -0.000208 -0.050793 -0.003595 -0.000497 0.000663 7 8 9 10 11 12 1 C 0.354175 0.492164 -0.284493 -0.003589 -0.003640 -0.015074 2 C -0.022331 -0.101396 0.246641 -0.050802 -0.050848 -0.042551 3 C 0.042113 0.022092 0.006628 -0.000213 -0.000071 0.028496 4 C 0.010858 -0.051287 0.101627 0.005860 0.005873 -0.002961 5 H 0.000035 0.002980 0.011407 0.000042 0.000042 -0.000079 6 H -0.000001 0.000035 0.000032 -0.000033 -0.000033 0.000023 7 H 0.582100 -0.041982 -0.018459 0.000663 0.000663 0.003107 8 H -0.041982 0.594933 -0.010393 -0.000497 -0.000497 0.000545 9 C -0.018459 -0.010393 5.541257 0.415659 0.415582 0.391189 10 H 0.000663 -0.000497 0.415659 0.589872 -0.042446 -0.026856 11 H 0.000663 -0.000497 0.415582 -0.042446 0.589902 -0.026855 12 H 0.003107 0.000545 0.391189 -0.026856 -0.026855 0.566056 13 C 0.000031 0.011403 -0.262160 -0.007782 -0.007759 0.009860 14 H -0.000033 0.000042 -0.007750 -0.000159 -0.000457 0.000114 15 H 0.000023 -0.000079 0.009861 0.000114 0.000115 -0.000043 16 H -0.000033 0.000042 -0.007789 -0.000454 -0.000156 0.000114 13 14 15 16 1 C 0.101597 0.005883 -0.002962 0.005858 2 C 0.006572 -0.000089 0.028508 -0.000208 3 C 0.246687 -0.050859 -0.042542 -0.050793 4 C -0.284578 -0.003631 -0.015085 -0.003595 5 H -0.010402 -0.000497 0.000544 -0.000497 6 H -0.018468 0.000663 0.003107 0.000663 7 H 0.000031 -0.000033 0.000023 -0.000033 8 H 0.011403 0.000042 -0.000079 0.000042 9 C -0.262160 -0.007750 0.009861 -0.007789 10 H -0.007782 -0.000159 0.000114 -0.000454 11 H -0.007759 -0.000457 0.000115 -0.000156 12 H 0.009860 0.000114 -0.000043 0.000114 13 C 5.541349 0.415582 0.391186 0.415650 14 H 0.415582 0.589891 -0.026855 -0.042447 15 H 0.391186 -0.026855 0.566047 -0.026855 16 H 0.415650 -0.042447 -0.026855 0.589898 Mulliken charges: 1 1 C -0.503454 2 C 0.525272 3 C 0.525446 4 C -0.503833 5 H 0.081896 6 H 0.089076 7 H 0.089070 8 H 0.081895 9 C -0.548839 10 H 0.120619 11 H 0.120586 12 H 0.114914 13 C -0.548768 14 H 0.120601 15 H 0.114916 16 H 0.120602 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.332489 2 C 0.525272 3 C 0.525446 4 C -0.332861 9 C -0.192720 13 C -0.192649 Electronic spatial extent (au): = 1374.6762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3486 Y= -0.0000 Z= -0.5668 Tot= 0.6654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9800 YY= -41.7866 ZZ= -39.5570 XY= -0.0253 XZ= 0.4229 YZ= -0.0156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4612 YY= -2.3454 ZZ= -0.1158 XY= -0.0253 XZ= 0.4229 YZ= -0.0156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.3642 YYY= 0.0001 ZZZ= -232.8700 XYY= -15.5008 XXY= 0.0090 XXZ= -74.7807 XZZ= -17.2814 YZZ= -0.0961 YYZ= -89.8018 XYZ= -0.0749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -497.1074 YYYY= -63.7883 ZZZZ= -1333.0869 XXXY= 1.0407 XXXZ= -119.2871 YYYX= 1.3988 YYYZ= 0.8595 ZZZX= -138.9810 ZZZY= 0.3319 XXYY= -100.8711 XXZZ= -295.8611 YYZZ= -273.8741 XXYZ= 0.1004 YYXZ= -47.3957 ZZXY= 0.1107 N-N= 2.249290967457D+02 E-N=-9.930834872773D+02 KE= 2.335533506639D+02 B after Tr= -2.749189 0.018055 4.470359 Rot= -0.000004 0.851803 -0.003307 0.523851 Ang= 180.00 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 C,2,B8,1,A7,7,D6,0 H,9,B9,2,A8,3,D7,0 H,9,B10,2,A9,3,D8,0 H,9,B11,2,A10,3,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 Variables: B1=1.33695488 B2=1.49682522 B3=1.33694752 B4=1.08199312 B5=1.08296659 B6=1.08296684 B7=1.08198958 B8=1.51168382 B9=1.09351811 B10=1.09351606 B11=1.08982056 B12=1.51165493 B13=1.09351531 B14=1.08981655 B15=1.09351819 A1=123.21198488 A2=123.21053291 A3=122.90009989 A4=120.81647298 A5=120.8126224 A6=122.9011238 A7=119.22547388 A8=111.70805916 A9=111.70627786 A10=110.60650647 A11=119.23087258 A12=111.7044607 A13=110.60901131 A14=111.70455097 D1=0. D2=-0.00017183 D3=179.9992836 D4=-179.99674944 D5=0.00336344 D6=-0.0047565 D7=-59.81722032 D8=59.75977154 D9=179.97236911 D10=179.99469764 D11=-120.21554596 D12=-0.00173121 D13=120.21011375 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Scan\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\18-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C6H10 2,3- dimethyl-1,3-butadiene C2h\\0,1\C,-1.4839608766,0.0098891772,2.3387184 393\C,-0.2742178641,0.0050154049,1.7695555177\C,1.0007436252,-0.004982 7284,2.5536849607\C,1.0384815573,-0.0098919257,3.8900907457\H,0.146985 659,-0.0069782602,4.5032266884\H,1.9838213872,-0.0171302541,4.41838692 93\H,-2.3818475231,0.0170645271,1.7332721035\H,-1.6290443479,0.0070003 364,3.4109329169\C,-0.1679690414,0.0095244491,0.2616169158\H,0.3750275 711,0.8858856271,-0.1029754816\H,0.3658060632,-0.8700326552,-0.1088433 563\H,-1.1585669091,0.0162745304,-0.1926728201\C,2.2985200194,-0.00951 46061,1.7785356096\H,2.388439794,0.8702182435,1.1352935973\H,3.1509016 331,-0.0166373359,2.4575753472\H,2.3786654296,-0.88570453,1.1291898216 \\Version=ES64L-G16RevC.01\HF=-234.69347,-234.6936757,-234.6942104,-23 4.694915,-234.6956426,-234.6962868,-234.6967767,-234.6970697,-234.6971 494,-234.6970264,-234.69674,-234.6963455,-234.6959063,-234.6954699,-23 4.6950656,-234.6947123,-234.6944337,-234.6942685,-234.6942695,-234.694 467,-234.6948492,-234.6953833,-234.6960383,-234.6967997,-234.6976465,- 234.6985171,-234.6993284,-234.7000137,-234.7005299,-234.7008497,-234.7 009579,-234.7008497,-234.7005299,-234.7000137,-234.6993284,-234.698517 1,-234.6976465,-234.6967997,-234.6960383,-234.6953833,-234.6948493,-23 4.6944669,-234.6942693,-234.6942684,-234.6944335,-234.6947123,-234.695 0655,-234.6954699,-234.6959061,-234.6963453,-234.6967398,-234.6970263, -234.6971493,-234.6970697,-234.6967766,-234.6962868,-234.6956426,-234. 6949151,-234.6942104,-234.6936757,-234.6934704\RMSD=2.837e-09,5.559e-0 9,5.851e-09,8.486e-09,5.042e-09,4.744e-09,1.970e-09,3.075e-09,7.640e-0 9,5.965e-09,6.283e-09,4.940e-09,9.440e-09,6.682e-09,9.332e-09,8.948e-0 9,4.070e-09,5.950e-09,4.521e-09,3.348e-09,2.144e-09,6.491e-09,6.393e-0 9,6.117e-09,5.127e-09,1.847e-09,5.529e-09,3.259e-09,5.809e-09,3.686e-0 9,4.917e-09,3.634e-09,6.897e-09,5.590e-09,5.081e-09,5.609e-09,3.272e-0 9,7.921e-09,3.232e-09,3.581e-09,4.321e-09,5.842e-09,3.610e-09,9.390e-0 9,4.197e-09,4.494e-09,7.934e-09,6.242e-09,8.289e-09,5.235e-09,4.089e-0 9,3.896e-09,4.044e-09,2.706e-09,3.359e-09,3.953e-09,5.614e-09,4.431e-0 9,3.607e-09,3.767e-09,3.275e-09\PG=C01 [X(C6H10)]\\@ The archive entry for this job was punched. The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 6 hours 47 minutes 52.7 seconds. Elapsed time: 0 days 6 hours 52 minutes 15.8 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 23:44:48 2025.