Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90195/Gau-8309.inp" -scrdir="/home/scan-user-1/run/90195/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8310. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6687257.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ anti hexadiene opt 3-21G ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.77626 -0.06276 0.59809 C -3.75986 -1.21712 1.30785 H -4.39596 0.75047 0.91355 H -3.1695 0.03543 -0.27775 H -4.36662 -1.31531 2.18369 C -2.86795 -2.38757 0.85383 H -1.90517 -2.30117 1.31263 H -3.31941 -3.31333 1.14374 C -2.71194 -2.34999 -0.67779 H -3.67472 -2.4364 -1.13659 H -2.26048 -1.42423 -0.96771 C -1.82003 -3.52044 -1.13181 C -1.80364 -4.6748 -0.42206 H -1.21327 -3.42225 -2.00765 H -1.18393 -5.48804 -0.73751 H -2.4104 -4.77299 0.45379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776256 -0.062762 0.598092 2 6 0 -3.759860 -1.217122 1.307846 3 1 0 -4.395960 0.750475 0.913548 4 1 0 -3.169496 0.035428 -0.277752 5 1 0 -4.366620 -1.315312 2.183690 6 6 0 -2.867948 -2.387574 0.853827 7 1 0 -1.905174 -2.301166 1.312630 8 1 0 -3.319409 -3.313334 1.143743 9 6 0 -2.711943 -2.349988 -0.677790 10 1 0 -3.674717 -2.436396 -1.136594 11 1 0 -2.260482 -1.424228 -0.967706 12 6 0 -1.820031 -3.520440 -1.131810 13 6 0 -1.803635 -4.674800 -0.422056 14 1 0 -1.213271 -3.422250 -2.007653 15 1 0 -1.183929 -5.488035 -0.737510 16 1 0 -2.410395 -4.772990 0.453788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.003658 2.148263 3.959267 3.096368 2.790944 8 H 3.327561 2.148263 4.210284 3.641061 2.483995 9 C 2.827019 2.514809 3.870547 2.461624 3.463607 10 H 2.941697 2.732978 3.857385 2.665102 3.572092 11 H 2.569607 2.732978 3.581719 1.852819 3.791962 12 C 4.333003 3.875582 5.390697 3.898034 4.726546 13 C 5.118869 4.333003 6.159349 4.906388 4.964368 14 H 4.964368 4.726546 6.006210 4.333002 5.652446 15 H 6.159349 5.390696 7.208477 5.887487 6.006209 16 H 4.906388 3.898034 5.887487 4.922627 4.333003 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 2.827019 2.941697 2.569607 2.509019 3.003658 14 H 3.463607 3.572092 3.791962 2.272510 2.790944 15 H 3.870546 3.857383 3.581719 3.490808 3.959267 16 H 2.461624 2.665102 1.852819 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641061 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510980 0.493317 -0.048179 2 6 0 1.818542 -0.666381 0.062258 3 1 0 3.566399 0.505060 0.127472 4 1 0 2.002277 1.397216 -0.311027 5 1 0 2.327245 -1.570279 0.325106 6 6 0 0.299528 -0.683281 -0.190550 7 1 0 0.112403 -0.878536 -1.225809 8 1 0 -0.152538 -1.449265 0.404265 9 6 0 -0.299528 0.683281 0.190550 10 1 0 -0.112403 0.878536 1.225809 11 1 0 0.152538 1.449265 -0.404265 12 6 0 -1.818542 0.666381 -0.062258 13 6 0 -2.510980 -0.493317 0.048179 14 1 0 -2.327245 1.570279 -0.325106 15 1 0 -3.566399 -0.505061 -0.127475 16 1 0 -2.002278 -1.397216 0.311028 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928241 1.7897475 1.5769385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7804056755 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672012850 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17742 -11.17736 -11.16547 -11.16528 -11.15860 Alpha occ. eigenvalues -- -11.15855 -1.10054 -1.03857 -0.95773 -0.88230 Alpha occ. eigenvalues -- -0.76793 -0.73025 -0.67367 -0.62356 -0.61970 Alpha occ. eigenvalues -- -0.57708 -0.56299 -0.52183 -0.49816 -0.48475 Alpha occ. eigenvalues -- -0.45805 -0.35532 -0.35109 Alpha virt. eigenvalues -- 0.17939 0.18295 0.27718 0.28248 0.31440 Alpha virt. eigenvalues -- 0.32221 0.34244 0.35293 0.37360 0.37716 Alpha virt. eigenvalues -- 0.40246 0.43049 0.46296 0.50668 0.52990 Alpha virt. eigenvalues -- 0.57672 0.58723 0.89895 0.90761 0.93410 Alpha virt. eigenvalues -- 0.96881 0.98367 0.98787 1.03220 1.06839 Alpha virt. eigenvalues -- 1.07997 1.09866 1.10365 1.11214 1.12124 Alpha virt. eigenvalues -- 1.20226 1.23011 1.25349 1.32596 1.34473 Alpha virt. eigenvalues -- 1.38284 1.39454 1.40087 1.40992 1.45176 Alpha virt. eigenvalues -- 1.49621 1.49823 1.62470 1.62600 1.69674 Alpha virt. eigenvalues -- 1.78764 1.80522 2.01933 2.03657 2.19864 Alpha virt. eigenvalues -- 2.61267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243853 0.532959 0.394558 0.400174 -0.040149 -0.084467 2 C 0.532959 5.281435 -0.048944 -0.054061 0.402571 0.271531 3 H 0.394558 -0.048944 0.459914 -0.018800 -0.001491 0.002525 4 H 0.400174 -0.054061 -0.018800 0.462305 0.001881 -0.002004 5 H -0.040149 0.402571 -0.001491 0.001881 0.443615 -0.031331 6 C -0.084467 0.271531 0.002525 -0.002004 -0.031331 5.452295 7 H -0.000801 -0.040941 -0.000063 0.000194 0.000654 0.384137 8 H 0.002855 -0.046781 -0.000041 0.000042 -0.001532 0.386985 9 C -0.016136 -0.077296 0.000225 -0.001767 0.002067 0.257024 10 H 0.001714 0.001499 -0.000046 -0.000079 0.000006 -0.045537 11 H -0.002845 -0.003370 0.000044 0.001542 -0.000006 -0.042030 12 C 0.000196 0.005152 -0.000001 0.000117 -0.000036 -0.077296 13 C -0.000024 0.000196 0.000000 -0.000005 0.000003 -0.016136 14 H 0.000003 -0.000036 0.000000 0.000001 0.000000 0.002067 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000225 16 H -0.000005 0.000117 0.000000 0.000000 0.000001 -0.001767 7 8 9 10 11 12 1 C -0.000801 0.002855 -0.016136 0.001714 -0.002845 0.000196 2 C -0.040941 -0.046781 -0.077296 0.001499 -0.003370 0.005152 3 H -0.000063 -0.000041 0.000225 -0.000046 0.000044 -0.000001 4 H 0.000194 0.000042 -0.001767 -0.000079 0.001542 0.000117 5 H 0.000654 -0.001532 0.002067 0.000006 -0.000006 -0.000036 6 C 0.384137 0.386985 0.257024 -0.045537 -0.042030 -0.077296 7 H 0.480142 -0.025137 -0.045537 0.003114 -0.002147 0.001499 8 H -0.025137 0.506657 -0.042030 -0.002147 0.003246 -0.003370 9 C -0.045537 -0.042030 5.452296 0.384137 0.386985 0.271531 10 H 0.003114 -0.002147 0.384137 0.480142 -0.025137 -0.040941 11 H -0.002147 0.003246 0.386985 -0.025137 0.506657 -0.046781 12 C 0.001499 -0.003370 0.271531 -0.040941 -0.046781 5.281435 13 C 0.001714 -0.002845 -0.084467 -0.000801 0.002855 0.532959 14 H 0.000006 -0.000006 -0.031331 0.000654 -0.001532 0.402571 15 H -0.000046 0.000044 0.002525 -0.000063 -0.000041 -0.048944 16 H -0.000079 0.001542 -0.002004 0.000194 0.000042 -0.054061 13 14 15 16 1 C -0.000024 0.000003 0.000000 -0.000005 2 C 0.000196 -0.000036 -0.000001 0.000117 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000005 0.000001 0.000000 0.000000 5 H 0.000003 0.000000 0.000000 0.000001 6 C -0.016136 0.002067 0.000225 -0.001767 7 H 0.001714 0.000006 -0.000046 -0.000079 8 H -0.002845 -0.000006 0.000044 0.001542 9 C -0.084467 -0.031331 0.002525 -0.002004 10 H -0.000801 0.000654 -0.000063 0.000194 11 H 0.002855 -0.001532 -0.000041 0.000042 12 C 0.532959 0.402571 -0.048944 -0.054061 13 C 5.243853 -0.040149 0.394558 0.400174 14 H -0.040149 0.443615 -0.001491 0.001881 15 H 0.394558 -0.001491 0.459914 -0.018800 16 H 0.400174 0.001881 -0.018800 0.462305 Mulliken charges: 1 1 C -0.431884 2 C -0.224032 3 H 0.212120 4 H 0.210461 5 H 0.223747 6 C -0.456221 7 H 0.243292 8 H 0.222517 9 C -0.456221 10 H 0.243292 11 H 0.222517 12 C -0.224032 13 C -0.431884 14 H 0.223747 15 H 0.212120 16 H 0.210461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009303 2 C -0.000285 6 C 0.009588 9 C 0.009588 12 C -0.000285 13 C -0.009303 Electronic spatial extent (au): = 779.7716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7582 YY= -36.2466 ZZ= -41.9727 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2343 YY= 2.7459 ZZ= -2.9802 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.7800 YYYY= -167.0751 ZZZZ= -60.5379 XXXY= -0.6204 XXXZ= 19.1531 YYYX= -4.9007 YYYZ= -5.7699 ZZZX= 0.6607 ZZZY= 0.7085 XXYY= -160.3892 XXZZ= -172.3799 YYZZ= -39.4877 XXYZ= -6.6316 YYXZ= 1.0749 ZZXY= -0.4031 N-N= 2.187804056755D+02 E-N=-9.756577972772D+02 KE= 2.311653272451D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005433651 -0.039343896 0.033584157 2 6 0.011578083 0.034584253 -0.035484301 3 1 0.000800804 0.004231190 -0.002781896 4 1 -0.004799951 0.008855626 0.001733037 5 1 0.000079484 -0.002380856 0.002981041 6 6 -0.023958819 0.024862588 -0.001939258 7 1 0.008694942 -0.002374740 0.005301324 8 1 -0.003624700 -0.002812200 0.005355429 9 6 0.023958745 -0.024862631 0.001939207 10 1 -0.008694959 0.002374756 -0.005301320 11 1 0.003624711 0.002812191 -0.005355434 12 6 -0.011578114 -0.034584267 0.035484278 13 6 0.005433811 0.039343976 -0.033584042 14 1 -0.000079418 0.002380885 -0.002980996 15 1 -0.000800935 -0.004231259 0.002781794 16 1 0.004799967 -0.008855615 -0.001733021 ------------------------------------------------------------------- Cartesian Forces: Max 0.039343976 RMS 0.016826240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039291280 RMS 0.012831712 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.84894323D-02 EMin= 2.36824035D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.16679807 RMS(Int)= 0.00530843 Iteration 2 RMS(Cart)= 0.00695374 RMS(Int)= 0.00053280 Iteration 3 RMS(Cart)= 0.00003130 RMS(Int)= 0.00053256 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R2 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R3 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 R4 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R5 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R6 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R7 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R8 2.91018 0.00976 0.00000 0.02485 0.02485 2.93503 R9 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R10 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R11 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R12 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R13 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R14 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R15 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 A1 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A2 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A3 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 A4 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A5 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A6 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A7 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A8 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A9 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A10 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A11 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A12 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A13 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A14 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A15 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A16 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A17 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A18 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A19 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A20 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A21 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A22 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A23 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A24 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 D1 0.00000 -0.00018 0.00000 -0.00459 -0.00466 -0.00466 D2 -3.14159 0.00113 0.00000 0.01662 0.01669 -3.12490 D3 -3.14159 -0.00110 0.00000 -0.01623 -0.01630 3.12530 D4 0.00000 0.00021 0.00000 0.00499 0.00506 0.00506 D5 1.57080 0.00366 0.00000 0.01267 0.01247 1.58327 D6 -2.61799 -0.00575 0.00000 -0.04875 -0.04769 -2.66568 D7 -0.52360 -0.00155 0.00000 -0.02968 -0.03040 -0.55400 D8 -1.57080 0.00496 0.00000 0.03388 0.03359 -1.53721 D9 0.52360 -0.00444 0.00000 -0.02754 -0.02657 0.49703 D10 2.61799 -0.00025 0.00000 -0.00847 -0.00928 2.60871 D11 -1.04720 0.00529 0.00000 0.04269 0.04288 -1.00431 D12 1.04720 0.00021 0.00000 0.00423 0.00405 1.05125 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.04720 -0.00508 0.00000 -0.03846 -0.03883 -1.08603 D16 1.04720 -0.00529 0.00000 -0.04269 -0.04288 1.00431 D17 1.04720 0.00508 0.00000 0.03846 0.03883 1.08603 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.04720 -0.00021 0.00000 -0.00423 -0.00405 -1.05125 D20 0.52360 0.00155 0.00000 0.02968 0.03040 0.55400 D21 -2.61799 0.00025 0.00000 0.00847 0.00928 -2.60871 D22 -1.57080 -0.00366 0.00000 -0.01267 -0.01247 -1.58327 D23 1.57080 -0.00496 0.00000 -0.03388 -0.03359 1.53721 D24 2.61799 0.00575 0.00000 0.04875 0.04769 2.66568 D25 -0.52360 0.00444 0.00000 0.02754 0.02657 -0.49703 D26 -3.14159 -0.00113 0.00000 -0.01662 -0.01669 3.12490 D27 0.00000 -0.00021 0.00000 -0.00499 -0.00506 -0.00506 D28 0.00000 0.00018 0.00000 0.00459 0.00466 0.00466 D29 3.14159 0.00110 0.00000 0.01623 0.01630 -3.12529 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.531099 0.001800 NO RMS Displacement 0.165823 0.001200 NO Predicted change in Energy=-2.072801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.855717 0.089224 0.672944 2 6 0 -3.781006 -1.088812 1.276051 3 1 0 -4.487309 0.857013 1.074045 4 1 0 -3.296447 0.316473 -0.206219 5 1 0 -4.367790 -1.223333 2.163988 6 6 0 -2.912932 -2.293347 0.851074 7 1 0 -1.956652 -2.221907 1.349003 8 1 0 -3.417074 -3.173883 1.208460 9 6 0 -2.666959 -2.444215 -0.675038 10 1 0 -3.623239 -2.515655 -1.172967 11 1 0 -2.162817 -1.563679 -1.032424 12 6 0 -1.798885 -3.648749 -1.100015 13 6 0 -1.724174 -4.826786 -0.496908 14 1 0 -1.212100 -3.514228 -1.987951 15 1 0 -1.092580 -5.594575 -0.898008 16 1 0 -2.283445 -5.054035 0.382255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325552 0.000000 3 H 1.072050 2.079882 0.000000 4 H 1.066468 2.099226 1.830141 0.000000 5 H 2.051399 1.072774 2.351617 3.022692 0.000000 6 C 2.568505 1.544365 3.528902 2.841851 2.232775 7 H 3.066729 2.148835 3.994944 3.264527 2.734033 8 H 3.335724 2.117672 4.172721 3.768084 2.370978 9 C 3.106205 2.623922 4.155848 2.870095 3.527527 10 H 3.201067 2.838743 4.143739 3.010373 3.655095 11 H 2.916552 2.858862 3.962351 2.345784 3.898050 12 C 4.620215 4.015940 5.679442 4.331807 4.809951 13 C 5.484449 4.620215 6.512172 5.386061 5.201340 14 H 5.201340 4.809951 6.261834 4.710981 5.696067 15 H 6.512172 5.679442 7.552229 6.346344 6.261834 16 H 5.386061 4.331807 6.346344 5.496802 4.710981 6 7 8 9 10 6 C 0.000000 7 H 1.080512 0.000000 8 H 1.075745 1.748955 0.000000 9 C 1.553152 2.156548 2.154682 0.000000 10 H 2.156548 3.037125 2.479307 1.080512 0.000000 11 H 2.154682 2.479307 3.031086 1.075745 1.748955 12 C 2.623922 2.838743 2.858862 1.544365 2.148835 13 C 3.106205 3.201067 2.916552 2.568505 3.066729 14 H 3.527527 3.655095 3.898050 2.232775 2.734033 15 H 4.155848 4.143738 3.962351 3.528902 3.994944 16 H 2.870095 3.010373 2.345784 2.841851 3.264527 11 12 13 14 15 11 H 0.000000 12 C 2.117672 0.000000 13 C 3.335723 1.325552 0.000000 14 H 2.370978 1.072774 2.051399 0.000000 15 H 4.172720 2.079882 1.072050 2.351617 0.000000 16 H 3.768084 2.099226 1.066468 3.022692 1.830141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702352 0.464528 -0.036100 2 6 0 1.915870 -0.598214 0.059363 3 1 0 3.755420 0.368934 0.140537 4 1 0 2.328917 1.429042 -0.296126 5 1 0 2.380924 -1.531503 0.311437 6 6 0 0.390971 -0.646304 -0.180288 7 1 0 0.212574 -0.878323 -1.220407 8 1 0 0.013530 -1.456664 0.418113 9 6 0 -0.390971 0.646304 0.180288 10 1 0 -0.212574 0.878323 1.220407 11 1 0 -0.013530 1.456664 -0.418113 12 6 0 -1.915870 0.598214 -0.059363 13 6 0 -2.702352 -0.464528 0.036100 14 1 0 -2.380924 1.531503 -0.311438 15 1 0 -3.755420 -0.368934 -0.140538 16 1 0 -2.328917 -1.429042 0.296127 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6464296 1.5667737 1.4169552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0738451938 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001741 0.002562 -0.000525 Ang= -0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683867876 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663018 -0.015415333 0.008817017 2 6 0.006565535 0.005372213 -0.014597067 3 1 0.000374696 0.002461808 -0.001819131 4 1 0.001083698 0.002570121 -0.004574184 5 1 0.000466203 -0.004472775 0.002451199 6 6 -0.006807094 0.006522572 -0.002162845 7 1 0.002464067 -0.001833819 0.003094301 8 1 0.000415227 -0.006136668 0.002976362 9 6 0.006807070 -0.006522585 0.002162825 10 1 -0.002464064 0.001833817 -0.003094302 11 1 -0.000415228 0.006136671 -0.002976360 12 6 -0.006565569 -0.005372224 0.014597042 13 6 -0.000662974 0.015415352 -0.008816979 14 1 -0.000466157 0.004472794 -0.002451167 15 1 -0.000374753 -0.002461833 0.001819088 16 1 -0.001083674 -0.002570112 0.004574201 ------------------------------------------------------------------- Cartesian Forces: Max 0.015415352 RMS 0.005861438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015217310 RMS 0.004702472 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-02 DEPred=-2.07D-02 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8754D-01 Trust test= 5.72D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01228 0.01236 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03676 Eigenvalues --- 0.03741 0.05246 0.05333 0.09694 0.09729 Eigenvalues --- 0.13071 0.13091 0.15322 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21385 0.22001 Eigenvalues --- 0.22080 0.25923 0.28476 0.28519 0.36078 Eigenvalues --- 0.36789 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43148 Eigenvalues --- 0.51371 0.53930 RFO step: Lambda=-4.47140336D-03 EMin= 2.36824035D-03 Quartic linear search produced a step of -0.14198. Iteration 1 RMS(Cart)= 0.06499792 RMS(Int)= 0.00114526 Iteration 2 RMS(Cart)= 0.00164045 RMS(Int)= 0.00008162 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00008162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R2 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R3 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 R4 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R5 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R6 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R7 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R8 2.93503 -0.00760 -0.00353 -0.01490 -0.01843 2.91660 R9 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R10 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R11 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R12 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R13 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R14 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R15 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 A1 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A2 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A3 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 A4 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A5 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A6 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A7 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A8 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A9 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A10 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A11 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A12 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A13 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A14 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A15 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A16 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A17 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A18 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A19 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A20 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A21 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A22 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A23 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A24 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 D1 -0.00466 0.00011 0.00066 0.00803 0.00882 0.00416 D2 -3.12490 0.00002 -0.00237 -0.00414 -0.00664 -3.13154 D3 3.12530 0.00083 0.00231 0.02750 0.02994 -3.12795 D4 0.00506 0.00075 -0.00072 0.01532 0.01448 0.01953 D5 1.58327 0.00004 -0.00177 0.08548 0.08367 1.66693 D6 -2.66568 0.00073 0.00677 0.07333 0.07994 -2.58574 D7 -0.55400 0.00108 0.00432 0.09454 0.09879 -0.45521 D8 -1.53721 -0.00014 -0.00477 0.07287 0.06823 -1.46898 D9 0.49703 0.00055 0.00377 0.06072 0.06450 0.56154 D10 2.60871 0.00090 0.00132 0.08193 0.08336 2.69207 D11 -1.00431 -0.00106 -0.00609 -0.00929 -0.01533 -1.01964 D12 1.05125 -0.00100 -0.00058 -0.02213 -0.02261 1.02864 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.08603 0.00006 0.00551 -0.01284 -0.00728 -1.09331 D16 1.00431 0.00106 0.00609 0.00929 0.01533 1.01964 D17 1.08603 -0.00006 -0.00551 0.01284 0.00728 1.09331 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.05125 0.00100 0.00058 0.02213 0.02261 -1.02864 D20 0.55400 -0.00108 -0.00432 -0.09454 -0.09879 0.45521 D21 -2.60871 -0.00090 -0.00132 -0.08193 -0.08336 -2.69207 D22 -1.58327 -0.00004 0.00177 -0.08548 -0.08367 -1.66694 D23 1.53721 0.00014 0.00477 -0.07287 -0.06823 1.46898 D24 2.66568 -0.00073 -0.00677 -0.07333 -0.07994 2.58574 D25 -0.49703 -0.00055 -0.00377 -0.06072 -0.06450 -0.56154 D26 3.12490 -0.00002 0.00237 0.00414 0.00664 3.13154 D27 -0.00506 -0.00075 0.00072 -0.01532 -0.01448 -0.01953 D28 0.00466 -0.00011 -0.00066 -0.00803 -0.00882 -0.00416 D29 -3.12529 -0.00083 -0.00231 -0.02750 -0.02994 3.12795 Item Value Threshold Converged? Maximum Force 0.015217 0.000450 NO RMS Force 0.004702 0.000300 NO Maximum Displacement 0.148365 0.001800 NO RMS Displacement 0.064640 0.001200 NO Predicted change in Energy=-2.585241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840517 0.032371 0.644930 2 6 0 -3.749928 -1.119564 1.265317 3 1 0 -4.450303 0.822326 1.040412 4 1 0 -3.329337 0.239911 -0.273909 5 1 0 -4.303775 -1.256291 2.177715 6 6 0 -2.925864 -2.327753 0.846545 7 1 0 -1.974733 -2.300418 1.371063 8 1 0 -3.452649 -3.217476 1.171170 9 6 0 -2.654027 -2.409809 -0.670509 10 1 0 -3.605158 -2.437144 -1.195027 11 1 0 -2.127242 -1.520086 -0.995134 12 6 0 -1.829963 -3.617998 -1.089280 13 6 0 -1.739374 -4.769933 -0.468893 14 1 0 -1.276116 -3.481271 -2.001678 15 1 0 -1.129587 -5.559888 -0.864376 16 1 0 -2.250554 -4.977473 0.449945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311503 0.000000 3 H 1.073441 2.076546 0.000000 4 H 1.071747 2.096255 1.822968 0.000000 5 H 2.055404 1.076062 2.373937 3.032920 0.000000 6 C 2.539178 1.521240 3.504924 2.830389 2.195149 7 H 3.074138 2.134693 3.998664 3.315744 2.676812 8 H 3.314948 2.120960 4.163222 3.749264 2.363006 9 C 3.017016 2.571605 4.074378 2.763033 3.487786 10 H 3.088582 2.794685 4.041733 2.844496 3.641135 11 H 2.834650 2.811256 3.876461 2.250063 3.856663 12 C 4.513868 3.933518 5.578373 4.218579 4.729763 13 C 5.358874 4.513868 6.395350 5.259709 5.091794 14 H 5.091794 4.729763 6.152294 4.587820 5.620016 15 H 6.395350 5.578373 7.442313 6.230988 6.152294 16 H 5.259709 4.218579 6.230988 5.376693 4.587820 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.083739 1.750767 0.000000 9 C 1.543399 2.154396 2.163771 0.000000 10 H 2.154396 3.043320 2.496210 1.086516 0.000000 11 H 2.163771 2.496210 3.054620 1.083739 1.750767 12 C 2.571605 2.794685 2.811256 1.521240 2.134693 13 C 3.017015 3.088582 2.834650 2.539178 3.074138 14 H 3.487786 3.641135 3.856663 2.195149 2.676812 15 H 4.074378 4.041732 3.876461 3.504924 3.998664 16 H 2.763033 2.844496 2.250063 2.830389 3.315744 11 12 13 14 15 11 H 0.000000 12 C 2.120960 0.000000 13 C 3.314948 1.311503 0.000000 14 H 2.363006 1.076062 2.055404 0.000000 15 H 4.163222 2.076546 1.073441 2.373937 0.000000 16 H 3.749264 2.096255 1.071747 3.032920 1.822968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639611 0.458988 -0.034128 2 6 0 1.871994 -0.601201 0.048356 3 1 0 3.699638 0.382212 0.116615 4 1 0 2.258073 1.438470 -0.243142 5 1 0 2.328306 -1.549141 0.274409 6 6 0 0.364893 -0.663459 -0.148980 7 1 0 0.158887 -0.952694 -1.175831 8 1 0 -0.022110 -1.444852 0.494560 9 6 0 -0.364893 0.663459 0.148980 10 1 0 -0.158887 0.952694 1.175831 11 1 0 0.022110 1.444852 -0.494560 12 6 0 -1.871994 0.601201 -0.048356 13 6 0 -2.639611 -0.458988 0.034128 14 1 0 -2.328306 1.549141 -0.274409 15 1 0 -3.699638 -0.382212 -0.116615 16 1 0 -2.258073 -1.438470 0.243142 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5343310 1.6431728 1.4733473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5633318119 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006806 -0.000755 0.001411 Ang= 0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686587084 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001392332 0.004166004 -0.002978786 2 6 0.000062816 -0.008063469 0.003244589 3 1 0.000462201 0.000776331 -0.000746990 4 1 0.000308766 0.000901743 -0.000503547 5 1 0.000867893 0.000475388 0.001205997 6 6 -0.001190092 0.004160767 -0.002166379 7 1 -0.000432896 -0.001679834 0.000808426 8 1 0.000882789 -0.000331133 -0.000429009 9 6 0.001190096 -0.004160763 0.002166383 10 1 0.000432903 0.001679825 -0.000808429 11 1 -0.000882793 0.000331137 0.000429010 12 6 -0.000062818 0.008063471 -0.003244588 13 6 0.001392321 -0.004166008 0.002978781 14 1 -0.000867893 -0.000475389 -0.001205997 15 1 -0.000462202 -0.000776330 0.000746990 16 1 -0.000308760 -0.000901742 0.000503549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008063471 RMS 0.002387864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007176577 RMS 0.001413808 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-03 DEPred=-2.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 8.4853D-01 9.3298D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.01258 0.01271 Eigenvalues --- 0.02680 0.02681 0.02682 0.02718 0.03809 Eigenvalues --- 0.03872 0.05251 0.05291 0.09461 0.09508 Eigenvalues --- 0.12918 0.12933 0.15216 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16258 0.22000 0.22007 Eigenvalues --- 0.22975 0.26136 0.28519 0.28553 0.34837 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37349 0.38543 Eigenvalues --- 0.53930 0.64591 RFO step: Lambda=-1.42243754D-03 EMin= 2.06074497D-03 Quartic linear search produced a step of 0.08164. Iteration 1 RMS(Cart)= 0.08118478 RMS(Int)= 0.00306914 Iteration 2 RMS(Cart)= 0.00402686 RMS(Int)= 0.00003704 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00003690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R2 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R3 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 R4 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R5 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R6 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R7 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R8 2.91660 -0.00144 -0.00150 -0.00508 -0.00659 2.91001 R9 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R10 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R11 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R12 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R13 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R14 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R15 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 A1 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A2 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A3 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 A4 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A5 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A6 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A7 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A8 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A9 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A10 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A11 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A12 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A13 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A14 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A15 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A16 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A17 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A18 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A19 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A20 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A21 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A22 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A23 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A24 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 D1 0.00416 0.00003 0.00072 -0.00566 -0.00497 -0.00081 D2 -3.13154 0.00039 -0.00054 0.02220 0.02169 -3.10985 D3 -3.12795 -0.00043 0.00244 -0.02159 -0.01917 3.13606 D4 0.01953 -0.00007 0.00118 0.00627 0.00748 0.02702 D5 1.66693 0.00070 0.00683 0.14678 0.15366 1.82060 D6 -2.58574 0.00031 0.00653 0.13203 0.13857 -2.44717 D7 -0.45521 0.00027 0.00807 0.13479 0.14286 -0.31235 D8 -1.46898 0.00105 0.00557 0.17362 0.17920 -1.28978 D9 0.56154 0.00066 0.00527 0.15887 0.16411 0.72564 D10 2.69207 0.00061 0.00680 0.16163 0.16840 2.86046 D11 -1.01964 0.00058 -0.00125 0.01481 0.01356 -1.00608 D12 1.02864 -0.00037 -0.00185 -0.00626 -0.00809 1.02056 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.09331 -0.00095 -0.00059 -0.02107 -0.02165 -1.11496 D16 1.01964 -0.00058 0.00125 -0.01481 -0.01356 1.00608 D17 1.09331 0.00095 0.00059 0.02107 0.02165 1.11496 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.02864 0.00037 0.00185 0.00626 0.00809 -1.02056 D20 0.45521 -0.00027 -0.00807 -0.13479 -0.14286 0.31235 D21 -2.69207 -0.00061 -0.00680 -0.16163 -0.16840 -2.86046 D22 -1.66694 -0.00070 -0.00683 -0.14678 -0.15366 -1.82060 D23 1.46898 -0.00105 -0.00557 -0.17362 -0.17920 1.28978 D24 2.58574 -0.00031 -0.00653 -0.13203 -0.13857 2.44717 D25 -0.56154 -0.00066 -0.00527 -0.15887 -0.16411 -0.72564 D26 3.13154 -0.00039 0.00054 -0.02220 -0.02169 3.10985 D27 -0.01953 0.00007 -0.00118 -0.00627 -0.00748 -0.02702 D28 -0.00416 -0.00003 -0.00072 0.00566 0.00497 0.00081 D29 3.12795 0.00043 -0.00244 0.02159 0.01917 -3.13606 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.193836 0.001800 NO RMS Displacement 0.081083 0.001200 NO Predicted change in Energy=-9.606911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869039 0.009587 0.623561 2 6 0 -3.742302 -1.126115 1.271777 3 1 0 -4.426874 0.828549 1.037533 4 1 0 -3.428994 0.189541 -0.338961 5 1 0 -4.210662 -1.226577 2.237063 6 6 0 -2.961067 -2.349126 0.838461 7 1 0 -2.037110 -2.402992 1.411096 8 1 0 -3.539534 -3.228812 1.101618 9 6 0 -2.618824 -2.388435 -0.662424 10 1 0 -3.542781 -2.334570 -1.235059 11 1 0 -2.040357 -1.508749 -0.925582 12 6 0 -1.837589 -3.611447 -1.095741 13 6 0 -1.710852 -4.747149 -0.447525 14 1 0 -1.369229 -3.510984 -2.061027 15 1 0 -1.153017 -5.566111 -0.861497 16 1 0 -2.150897 -4.927103 0.514997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313798 0.000000 3 H 1.073895 2.084279 0.000000 4 H 1.073532 2.103233 1.816268 0.000000 5 H 2.061116 1.077604 2.389386 3.041759 0.000000 6 C 2.536558 1.514546 3.505117 2.837272 2.185794 7 H 3.129970 2.134831 4.036506 3.423633 2.605859 8 H 3.290037 2.119294 4.153753 3.711149 2.397622 9 C 2.994547 2.568422 4.062990 2.721574 3.505836 10 H 3.009317 2.790054 3.993948 2.680873 3.705313 11 H 2.837123 2.805604 3.874564 2.270821 3.846059 12 C 4.493849 3.925551 5.564964 4.189606 4.735679 13 C 5.332124 4.493849 6.377350 5.228261 5.084338 14 H 5.084338 4.735679 6.146691 4.571874 5.636119 15 H 6.377350 5.564964 7.430756 6.211332 6.146691 16 H 5.228261 4.189606 6.211332 5.342549 4.571874 6 7 8 9 10 6 C 0.000000 7 H 1.088351 0.000000 8 H 1.085230 1.742135 0.000000 9 C 1.539912 2.153622 2.160043 0.000000 10 H 2.153622 3.045301 2.501947 1.088351 0.000000 11 H 2.160043 2.501947 3.052161 1.085230 1.742135 12 C 2.568422 2.790054 2.805604 1.514546 2.134831 13 C 2.994547 3.009317 2.837123 2.536558 3.129970 14 H 3.505836 3.705313 3.846059 2.185794 2.605859 15 H 4.062990 3.993948 3.874564 3.505117 4.036505 16 H 2.721574 2.680873 2.270821 2.837272 3.423633 11 12 13 14 15 11 H 0.000000 12 C 2.119294 0.000000 13 C 3.290037 1.313798 0.000000 14 H 2.397622 1.077604 2.061116 0.000000 15 H 4.153753 2.084279 1.073895 2.389386 0.000000 16 H 3.711149 2.103233 1.073532 3.041759 1.816268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.625374 0.463443 -0.022712 2 6 0 1.866153 -0.607034 0.038349 3 1 0 3.693889 0.394539 0.059622 4 1 0 2.235132 1.454041 -0.160175 5 1 0 2.335310 -1.567743 0.173112 6 6 0 0.359305 -0.673777 -0.098775 7 1 0 0.108103 -1.065038 -1.082808 8 1 0 -0.013023 -1.392635 0.623956 9 6 0 -0.359305 0.673777 0.098775 10 1 0 -0.108103 1.065038 1.082808 11 1 0 0.013023 1.392635 -0.623956 12 6 0 -1.866153 0.607034 -0.038349 13 6 0 -2.625374 -0.463443 0.022712 14 1 0 -2.335310 1.567743 -0.173112 15 1 0 -3.693889 -0.394539 -0.059622 16 1 0 -2.235132 -1.454041 0.160175 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4457955 1.6610675 1.4806864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8980327629 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009935 -0.000820 -0.000037 Ang= 1.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687807319 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653501 0.003669254 -0.003029578 2 6 0.001498449 -0.002721831 0.004747488 3 1 -0.000372125 -0.000655729 0.000127808 4 1 -0.000095403 -0.000815175 0.000445222 5 1 0.000245940 0.000797514 -0.000367733 6 6 0.000121763 -0.000587362 -0.002366367 7 1 -0.001124914 0.000458865 0.000198982 8 1 -0.000266736 0.000153147 -0.000855238 9 6 -0.000121748 0.000587368 0.002366374 10 1 0.001124915 -0.000458868 -0.000198983 11 1 0.000266734 -0.000153147 0.000855238 12 6 -0.001498450 0.002721833 -0.004747488 13 6 0.000653481 -0.003669262 0.003029568 14 1 -0.000245949 -0.000797518 0.000367728 15 1 0.000372143 0.000655737 -0.000127798 16 1 0.000095400 0.000815174 -0.000445224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004747488 RMS 0.001656436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220526 RMS 0.000812196 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-9.61D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6613D+00 Trust test= 1.27D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00237 0.01265 0.01587 Eigenvalues --- 0.02681 0.02681 0.02696 0.02922 0.03731 Eigenvalues --- 0.03863 0.05231 0.06022 0.09540 0.09722 Eigenvalues --- 0.12980 0.12988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16041 0.16211 0.17697 0.21975 0.22001 Eigenvalues --- 0.22714 0.26402 0.28519 0.28674 0.34894 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37631 0.39854 Eigenvalues --- 0.53930 0.59654 RFO step: Lambda=-1.05342086D-03 EMin= 6.49647136D-04 Quartic linear search produced a step of 0.85174. Iteration 1 RMS(Cart)= 0.10445383 RMS(Int)= 0.03116495 Iteration 2 RMS(Cart)= 0.03917372 RMS(Int)= 0.00072307 Iteration 3 RMS(Cart)= 0.00116427 RMS(Int)= 0.00007034 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R2 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R3 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 R4 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R5 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R6 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R7 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R8 2.91001 -0.00092 -0.00561 -0.00507 -0.01068 2.89933 R9 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R10 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R11 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R12 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R13 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R14 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R15 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 A1 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A2 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A3 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 A4 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A5 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A6 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A7 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A8 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A9 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A10 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A11 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A12 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A13 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A14 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A15 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A16 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A17 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A18 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A19 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A20 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A21 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A22 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A23 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A24 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 D1 -0.00081 -0.00014 -0.00423 0.00714 0.00290 0.00210 D2 -3.10985 -0.00069 0.01847 -0.04698 -0.02850 -3.13835 D3 3.13606 0.00041 -0.01633 0.03594 0.01960 -3.12752 D4 0.02702 -0.00014 0.00637 -0.01818 -0.01180 0.01522 D5 1.82060 0.00091 0.13088 0.16518 0.29608 2.11667 D6 -2.44717 0.00079 0.11803 0.15961 0.27761 -2.16956 D7 -0.31235 0.00074 0.12168 0.16448 0.28620 -0.02615 D8 -1.28978 0.00040 0.15263 0.11332 0.26595 -1.02382 D9 0.72564 0.00028 0.13978 0.10776 0.24749 0.97313 D10 2.86046 0.00023 0.14343 0.11262 0.25607 3.11654 D11 -1.00608 -0.00038 0.01155 -0.00578 0.00580 -1.00028 D12 1.02056 -0.00020 -0.00689 -0.00598 -0.01284 1.00772 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11496 0.00018 -0.01844 -0.00020 -0.01864 -1.13360 D16 1.00608 0.00038 -0.01155 0.00578 -0.00580 1.00028 D17 1.11496 -0.00018 0.01844 0.00020 0.01864 1.13360 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02056 0.00020 0.00689 0.00598 0.01284 -1.00772 D20 0.31235 -0.00074 -0.12168 -0.16448 -0.28620 0.02615 D21 -2.86046 -0.00023 -0.14343 -0.11262 -0.25607 -3.11654 D22 -1.82060 -0.00091 -0.13088 -0.16518 -0.29608 -2.11667 D23 1.28978 -0.00040 -0.15263 -0.11332 -0.26595 1.02382 D24 2.44717 -0.00079 -0.11803 -0.15961 -0.27761 2.16956 D25 -0.72564 -0.00028 -0.13978 -0.10776 -0.24749 -0.97313 D26 3.10985 0.00069 -0.01847 0.04698 0.02850 3.13835 D27 -0.02702 0.00014 -0.00637 0.01818 0.01180 -0.01522 D28 0.00081 0.00014 0.00423 -0.00714 -0.00290 -0.00210 D29 -3.13606 -0.00041 0.01633 -0.03594 -0.01960 3.12752 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.364648 0.001800 NO RMS Displacement 0.141656 0.001200 NO Predicted change in Energy=-1.548295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916071 -0.013428 0.602590 2 6 0 -3.705149 -1.116437 1.290147 3 1 0 -4.412638 0.834988 1.035311 4 1 0 -3.621957 0.110100 -0.423296 5 1 0 -4.043668 -1.163929 2.313038 6 6 0 -3.023208 -2.375546 0.818792 7 1 0 -2.166410 -2.573017 1.462302 8 1 0 -3.703896 -3.209777 0.971254 9 6 0 -2.556683 -2.362016 -0.642756 10 1 0 -3.413481 -2.164545 -1.286265 11 1 0 -1.875994 -1.527785 -0.795217 12 6 0 -1.874741 -3.621125 -1.114111 13 6 0 -1.663820 -4.724133 -0.426554 14 1 0 -1.536223 -3.573632 -2.137002 15 1 0 -1.167254 -5.572549 -0.859274 16 1 0 -1.957934 -4.847662 0.599332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316758 0.000000 3 H 1.074074 2.091301 0.000000 4 H 1.074339 2.108839 1.810572 0.000000 5 H 2.065325 1.078497 2.400915 3.047707 0.000000 6 C 2.534472 1.507506 3.504985 2.842485 2.177642 7 H 3.217439 2.125790 4.103944 3.587926 2.496674 8 H 3.224527 2.117491 4.106889 3.601814 2.470086 9 C 2.985747 2.570322 4.059717 2.700801 3.518984 10 H 2.906488 2.796695 3.922400 2.441759 3.788582 11 H 2.899837 2.804240 3.920215 2.422680 3.806895 12 C 4.486598 3.924833 5.560384 4.177562 4.742088 13 C 5.321890 4.486598 6.371568 5.215757 5.083709 14 H 5.083709 4.742088 6.145995 4.566942 5.647726 15 H 6.371567 5.560384 7.428223 6.205494 6.145995 16 H 5.215757 4.177562 6.205494 5.328616 4.566942 6 7 8 9 10 6 C 0.000000 7 H 1.089588 0.000000 8 H 1.087438 1.735067 0.000000 9 C 1.534259 2.151302 2.154025 0.000000 10 H 2.151302 3.045760 2.504644 1.089588 0.000000 11 H 2.154025 2.504644 3.048072 1.087438 1.735067 12 C 2.570322 2.796695 2.804240 1.507506 2.125790 13 C 2.985747 2.906488 2.899837 2.534472 3.217439 14 H 3.518984 3.788582 3.806895 2.177642 2.496673 15 H 4.059717 3.922400 3.920215 3.504985 4.103944 16 H 2.700801 2.441759 2.422680 2.842485 3.587926 11 12 13 14 15 11 H 0.000000 12 C 2.117491 0.000000 13 C 3.224527 1.316758 0.000000 14 H 2.470086 1.078497 2.065325 0.000000 15 H 4.106889 2.091301 1.074074 2.400915 0.000000 16 H 3.601814 2.108839 1.074339 3.047707 1.810572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.619671 0.466843 -0.003485 2 6 0 1.864582 -0.611883 0.003110 3 1 0 3.691952 0.405102 0.002444 4 1 0 2.224742 1.465960 -0.004303 5 1 0 2.340772 -1.579464 0.016746 6 6 0 0.358571 -0.678127 -0.007625 7 1 0 0.037820 -1.238578 -0.885245 8 1 0 0.036740 -1.264703 0.849624 9 6 0 -0.358570 0.678127 0.007625 10 1 0 -0.037820 1.238578 0.885245 11 1 0 -0.036740 1.264703 -0.849625 12 6 0 -1.864582 0.611883 -0.003110 13 6 0 -2.619671 -0.466843 0.003485 14 1 0 -2.340772 1.579464 -0.016746 15 1 0 -3.691952 -0.405102 -0.002443 16 1 0 -2.224742 -1.465960 0.004303 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4125447 1.6691192 1.4820916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0695988153 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016887 -0.001218 -0.000167 Ang= 1.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723040. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688813625 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897213 0.001343646 -0.002497343 2 6 -0.001037733 0.002723655 0.002283431 3 1 -0.000040377 -0.001239730 0.001452064 4 1 0.001087143 -0.001660369 0.001161000 5 1 0.000460851 0.000967491 -0.000995565 6 6 0.003245469 -0.006217053 0.000491342 7 1 -0.000997517 0.001938264 -0.000547722 8 1 -0.000653636 0.000430794 -0.001043060 9 6 -0.003245465 0.006217055 -0.000491346 10 1 0.000997511 -0.001938254 0.000547725 11 1 0.000653638 -0.000430799 0.001043058 12 6 0.001037744 -0.002723657 -0.002283425 13 6 0.000897212 -0.001343650 0.002497340 14 1 -0.000460863 -0.000967495 0.000995561 15 1 0.000040391 0.001239736 -0.001452059 16 1 -0.001087154 0.001660366 -0.001161002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217055 RMS 0.001934431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581422 RMS 0.001026061 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.01D-03 DEPred=-1.55D-03 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 9.46D-01 DXNew= 2.4000D+00 2.8369D+00 Trust test= 6.50D-01 RLast= 9.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.00237 0.01267 0.01579 Eigenvalues --- 0.02681 0.02682 0.02686 0.03050 0.03612 Eigenvalues --- 0.03789 0.05197 0.06020 0.09706 0.09851 Eigenvalues --- 0.12950 0.13089 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16161 0.17452 0.21754 0.21961 Eigenvalues --- 0.22000 0.27227 0.28495 0.28519 0.34903 Eigenvalues --- 0.37087 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37463 0.39603 Eigenvalues --- 0.53930 0.59468 RFO step: Lambda=-3.74870385D-04 EMin= 1.85630185D-03 Quartic linear search produced a step of -0.06846. Iteration 1 RMS(Cart)= 0.01094693 RMS(Int)= 0.00008384 Iteration 2 RMS(Cart)= 0.00008527 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R2 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R3 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 R4 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R5 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R6 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R7 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R8 2.89933 -0.00005 0.00073 -0.00092 -0.00019 2.89914 R9 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R10 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R11 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R12 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R13 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R14 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R15 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 A1 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A2 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A3 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 A4 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A5 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A6 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A7 1.89909 -0.00049 0.00036 -0.00703 -0.00667 1.89242 A8 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A9 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A10 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A11 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90707 A12 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A13 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90707 A14 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A15 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A16 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A17 1.89909 -0.00049 0.00036 -0.00703 -0.00666 1.89242 A18 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A19 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A20 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A21 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A22 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A23 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A24 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 D1 0.00210 -0.00005 -0.00020 -0.00439 -0.00458 -0.00249 D2 -3.13835 -0.00004 0.00195 0.00329 0.00523 -3.13312 D3 -3.12752 -0.00060 -0.00134 -0.02524 -0.02657 3.12909 D4 0.01522 -0.00059 0.00081 -0.01756 -0.01676 -0.00154 D5 2.11667 -0.00028 -0.02027 0.03143 0.01117 2.12785 D6 -2.16956 0.00052 -0.01901 0.03956 0.02054 -2.14901 D7 -0.02615 -0.00012 -0.01959 0.03361 0.01399 -0.01216 D8 -1.02382 -0.00027 -0.01821 0.03879 0.02061 -1.00322 D9 0.97313 0.00053 -0.01694 0.04692 0.02998 1.00311 D10 3.11654 -0.00011 -0.01753 0.04097 0.02343 3.13996 D11 -1.00028 -0.00094 -0.00040 -0.00877 -0.00919 -1.00947 D12 1.00772 0.00022 0.00088 0.00404 0.00491 1.01263 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.13360 0.00116 0.00128 0.01282 0.01410 -1.11950 D16 1.00028 0.00094 0.00040 0.00877 0.00919 1.00947 D17 1.13360 -0.00116 -0.00128 -0.01282 -0.01410 1.11950 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00772 -0.00022 -0.00088 -0.00404 -0.00491 -1.01263 D20 0.02615 0.00012 0.01959 -0.03361 -0.01399 0.01216 D21 -3.11654 0.00011 0.01753 -0.04097 -0.02343 -3.13996 D22 -2.11667 0.00028 0.02027 -0.03143 -0.01117 -2.12785 D23 1.02382 0.00027 0.01821 -0.03879 -0.02061 1.00322 D24 2.16956 -0.00052 0.01901 -0.03956 -0.02054 2.14901 D25 -0.97313 -0.00053 0.01694 -0.04692 -0.02998 -1.00311 D26 3.13835 0.00004 -0.00195 -0.00329 -0.00523 3.13312 D27 -0.01522 0.00059 -0.00081 0.01756 0.01676 0.00154 D28 -0.00210 0.00005 0.00020 0.00439 0.00458 0.00249 D29 3.12752 0.00060 0.00134 0.02524 0.02657 -3.12909 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.033398 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-1.925743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920695 -0.021867 0.598331 2 6 0 -3.706164 -1.119106 1.292730 3 1 0 -4.410674 0.828036 1.034482 4 1 0 -3.616886 0.092426 -0.424484 5 1 0 -4.030815 -1.153449 2.319198 6 6 0 -3.024338 -2.381903 0.818292 7 1 0 -2.171875 -2.576347 1.465435 8 1 0 -3.709784 -3.214221 0.958545 9 6 0 -2.555553 -2.355658 -0.642256 10 1 0 -3.408015 -2.161215 -1.289399 11 1 0 -1.870106 -1.523340 -0.782508 12 6 0 -1.873727 -3.618455 -1.116693 13 6 0 -1.659196 -4.715695 -0.422294 14 1 0 -1.549075 -3.584113 -2.143161 15 1 0 -1.169217 -5.565598 -0.858446 16 1 0 -1.963004 -4.829988 0.600520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316111 0.000000 3 H 1.073612 2.086717 0.000000 4 H 1.073085 2.103475 1.816536 0.000000 5 H 2.062520 1.077132 2.391875 3.041600 0.000000 6 C 2.534090 1.511501 3.503195 2.831592 2.185135 7 H 3.214904 2.123068 4.097287 3.575221 2.491828 8 H 3.219528 2.121603 4.103274 3.585431 2.490225 9 C 2.974769 2.568489 4.048312 2.677120 3.520215 10 H 2.898823 2.800405 3.916806 2.422933 3.798084 11 H 2.892413 2.800201 3.909592 2.406268 3.798165 12 C 4.479602 3.925543 5.552922 4.157933 4.747066 13 C 5.309244 4.479602 6.358127 5.191396 5.082317 14 H 5.082317 4.747066 6.144365 4.554847 5.655069 15 H 6.358127 5.552922 7.414093 6.180020 6.144365 16 H 5.191396 4.157933 6.180020 5.293026 4.554847 6 7 8 9 10 6 C 0.000000 7 H 1.087793 0.000000 8 H 1.087318 1.740398 0.000000 9 C 1.534160 2.153665 2.152195 0.000000 10 H 2.153665 3.047866 2.500627 1.087793 0.000000 11 H 2.152195 2.500627 3.045448 1.087318 1.740398 12 C 2.568489 2.800405 2.800201 1.511501 2.123068 13 C 2.974769 2.898823 2.892413 2.534090 3.214904 14 H 3.520215 3.798083 3.798165 2.185135 2.491828 15 H 4.048312 3.916806 3.909592 3.503195 4.097287 16 H 2.677120 2.422933 2.406268 2.831592 3.575220 11 12 13 14 15 11 H 0.000000 12 C 2.121603 0.000000 13 C 3.219528 1.316111 0.000000 14 H 2.490225 1.077132 2.062520 0.000000 15 H 4.103274 2.086717 1.073612 2.391875 0.000000 16 H 3.585431 2.103475 1.073085 3.041600 1.816536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612704 0.469888 0.000320 2 6 0 1.864612 -0.612932 0.003023 3 1 0 3.684527 0.407984 -0.002450 4 1 0 2.205557 1.462697 -0.008298 5 1 0 2.347884 -1.575560 0.000065 6 6 0 0.354621 -0.680181 -0.003172 7 1 0 0.039174 -1.245359 -0.877450 8 1 0 0.034143 -1.254151 0.862919 9 6 0 -0.354621 0.680181 0.003172 10 1 0 -0.039174 1.245359 0.877450 11 1 0 -0.034143 1.254151 -0.862919 12 6 0 -1.864612 0.612932 -0.003023 13 6 0 -2.612704 -0.469888 -0.000320 14 1 0 -2.347884 1.575560 -0.000065 15 1 0 -3.684527 -0.407984 0.002450 16 1 0 -2.205557 -1.462697 0.008299 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3806060 1.6754213 1.4866572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2066277657 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000956 0.000034 -0.000439 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723040. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689029178 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451775 0.001327689 -0.000952280 2 6 0.000281602 0.001045356 0.001089495 3 1 -0.000217889 -0.000479446 0.000403792 4 1 -0.000266749 -0.000718076 0.000164558 5 1 -0.000359326 -0.000184396 -0.000351702 6 6 0.000493900 -0.002746697 0.000465877 7 1 -0.000236981 0.000661204 -0.000447802 8 1 -0.000200361 0.000389823 -0.000239061 9 6 -0.000493896 0.002746700 -0.000465876 10 1 0.000236981 -0.000661203 0.000447803 11 1 0.000200361 -0.000389823 0.000239060 12 6 -0.000281605 -0.001045359 -0.001089496 13 6 -0.000451788 -0.001327694 0.000952276 14 1 0.000359326 0.000184396 0.000351702 15 1 0.000217898 0.000479450 -0.000403789 16 1 0.000266751 0.000718077 -0.000164557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746700 RMS 0.000804216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989005 RMS 0.000343807 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.16D-04 DEPred=-1.93D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.0363D+00 2.8784D-01 Trust test= 1.12D+00 RLast= 9.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00237 0.00237 0.01262 0.01612 Eigenvalues --- 0.02681 0.02682 0.02706 0.03578 0.03670 Eigenvalues --- 0.04241 0.05209 0.05233 0.09638 0.09768 Eigenvalues --- 0.13040 0.13124 0.14316 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16395 0.21781 0.21976 Eigenvalues --- 0.22000 0.24621 0.28284 0.28519 0.34745 Eigenvalues --- 0.36643 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37453 0.39532 Eigenvalues --- 0.53930 0.60117 RFO step: Lambda=-8.43237086D-05 EMin= 1.87528729D-03 Quartic linear search produced a step of 0.13844. Iteration 1 RMS(Cart)= 0.00404075 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00003184 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R2 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R3 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 R4 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R5 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R6 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R7 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R8 2.89914 0.00016 -0.00003 0.00097 0.00094 2.90008 R9 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R10 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R11 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R12 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R13 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R14 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R15 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 A1 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A2 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A3 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 A4 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A5 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A6 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A7 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A8 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A9 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A10 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A11 1.90707 0.00004 0.00071 -0.00046 0.00024 1.90731 A12 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A13 1.90707 0.00004 0.00071 -0.00046 0.00024 1.90731 A14 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A15 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A16 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A17 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A18 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A19 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A20 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A21 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A22 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A23 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A24 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 D1 -0.00249 -0.00006 -0.00063 0.00187 0.00123 -0.00125 D2 -3.13312 -0.00037 0.00072 -0.01178 -0.01106 3.13901 D3 3.12909 0.00053 -0.00368 0.01826 0.01458 -3.13951 D4 -0.00154 0.00022 -0.00232 0.00461 0.00229 0.00075 D5 2.12785 -0.00003 0.00155 -0.00090 0.00066 2.12850 D6 -2.14901 0.00029 0.00284 0.00414 0.00698 -2.14204 D7 -0.01216 0.00023 0.00194 0.00235 0.00428 -0.00788 D8 -1.00322 -0.00033 0.00285 -0.01401 -0.01115 -1.01437 D9 1.00311 -0.00001 0.00415 -0.00898 -0.00483 0.99828 D10 3.13996 -0.00007 0.00324 -0.01077 -0.00753 3.13243 D11 -1.00947 -0.00029 -0.00127 -0.00338 -0.00466 -1.01413 D12 1.01263 0.00012 0.00068 0.00252 0.00320 1.01582 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11950 0.00041 0.00195 0.00590 0.00786 -1.11164 D16 1.00947 0.00029 0.00127 0.00338 0.00466 1.01413 D17 1.11950 -0.00041 -0.00195 -0.00590 -0.00786 1.11164 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01263 -0.00012 -0.00068 -0.00252 -0.00320 -1.01582 D20 0.01216 -0.00023 -0.00194 -0.00235 -0.00428 0.00788 D21 -3.13996 0.00007 -0.00324 0.01077 0.00753 -3.13243 D22 -2.12785 0.00003 -0.00155 0.00090 -0.00066 -2.12850 D23 1.00322 0.00033 -0.00285 0.01401 0.01115 1.01437 D24 2.14901 -0.00029 -0.00284 -0.00414 -0.00698 2.14204 D25 -1.00311 0.00001 -0.00415 0.00898 0.00483 -0.99828 D26 3.13312 0.00037 -0.00072 0.01178 0.01106 -3.13901 D27 0.00154 -0.00022 0.00232 -0.00461 -0.00229 -0.00075 D28 0.00249 0.00006 0.00063 -0.00187 -0.00123 0.00125 D29 -3.12909 -0.00053 0.00368 -0.01826 -0.01458 3.13951 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.014211 0.001800 NO RMS Displacement 0.004056 0.001200 NO Predicted change in Energy=-4.547481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916574 -0.021578 0.598111 2 6 0 -3.702228 -1.117898 1.295822 3 1 0 -4.412386 0.825098 1.033337 4 1 0 -3.616524 0.084906 -0.426002 5 1 0 -4.033603 -1.152945 2.319591 6 6 0 -3.023005 -2.384747 0.818923 7 1 0 -2.169930 -2.578654 1.463366 8 1 0 -3.711872 -3.214008 0.956324 9 6 0 -2.556885 -2.352815 -0.642887 10 1 0 -3.409961 -2.158908 -1.287329 11 1 0 -1.868018 -1.523554 -0.780287 12 6 0 -1.877663 -3.619664 -1.119785 13 6 0 -1.663317 -4.715983 -0.422075 14 1 0 -1.546287 -3.584616 -2.143555 15 1 0 -1.167504 -5.562660 -0.857301 16 1 0 -1.963367 -4.822468 0.602038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317065 0.000000 3 H 1.073365 2.085295 0.000000 4 H 1.072463 2.102084 1.819602 0.000000 5 H 2.063294 1.076635 2.389682 3.040479 0.000000 6 C 2.536097 1.514490 3.504205 2.828655 2.188755 7 H 3.215286 2.123632 4.098666 3.571680 2.497808 8 H 3.218979 2.123447 4.100125 3.578093 2.491985 9 C 2.970437 2.568155 4.043729 2.666901 3.520889 10 H 2.894775 2.800320 3.910837 2.412313 3.796151 11 H 2.890068 2.799841 3.908863 2.402069 3.799520 12 C 4.478230 3.927216 5.551276 4.150760 4.749957 13 C 5.306165 4.478230 6.354462 5.183008 5.082345 14 H 5.082345 4.749957 6.144326 4.549864 5.658572 15 H 6.354462 5.551276 7.409941 6.170796 6.144326 16 H 5.183008 4.150760 6.170796 5.279405 4.549864 6 7 8 9 10 6 C 0.000000 7 H 1.086574 0.000000 8 H 1.086780 1.743087 0.000000 9 C 1.534658 2.153378 2.152468 0.000000 10 H 2.153378 3.046340 2.497672 1.086574 0.000000 11 H 2.152468 2.497672 3.045201 1.086780 1.743087 12 C 2.568155 2.800320 2.799841 1.514490 2.123632 13 C 2.970437 2.894775 2.890068 2.536097 3.215286 14 H 3.520889 3.796151 3.799520 2.188755 2.497808 15 H 4.043729 3.910837 3.908863 3.504205 4.098666 16 H 2.666901 2.412313 2.402069 2.828655 3.571680 11 12 13 14 15 11 H 0.000000 12 C 2.123447 0.000000 13 C 3.218979 1.317065 0.000000 14 H 2.491984 1.076635 2.063294 0.000000 15 H 4.100125 2.085295 1.073365 2.389682 0.000000 16 H 3.578093 2.102084 1.072463 3.040479 1.819602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610850 0.471495 -0.001016 2 6 0 1.865109 -0.614106 0.000519 3 1 0 3.682363 0.408652 0.003953 4 1 0 2.198249 1.461407 -0.004197 5 1 0 2.350190 -1.575257 0.005709 6 6 0 0.352133 -0.681754 -0.002683 7 1 0 0.036960 -1.244922 -0.876840 8 1 0 0.033983 -1.251719 0.866231 9 6 0 -0.352133 0.681754 0.002683 10 1 0 -0.036960 1.244922 0.876840 11 1 0 -0.033983 1.251719 -0.866231 12 6 0 -1.865109 0.614106 -0.000519 13 6 0 -2.610850 -0.471495 0.001016 14 1 0 -2.350190 1.575257 -0.005709 15 1 0 -3.682363 -0.408652 -0.003953 16 1 0 -2.198249 -1.461407 0.004197 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3527845 1.6770722 1.4875602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1801069861 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000022 -0.000091 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723040. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689066568 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105142 -0.000736781 0.000340953 2 6 -0.000102066 0.000502060 -0.000649797 3 1 0.000104826 0.000070713 0.000030457 4 1 0.000050642 0.000081679 0.000012419 5 1 0.000098377 -0.000110793 0.000113363 6 6 -0.000415138 0.000020620 0.000071995 7 1 0.000140019 0.000050169 0.000012472 8 1 -0.000077486 0.000116024 0.000066574 9 6 0.000415136 -0.000020621 -0.000071995 10 1 -0.000140019 -0.000050169 -0.000012472 11 1 0.000077487 -0.000116026 -0.000066575 12 6 0.000102070 -0.000502057 0.000649798 13 6 0.000105147 0.000736783 -0.000340951 14 1 -0.000098380 0.000110792 -0.000113364 15 1 -0.000104828 -0.000070713 -0.000030458 16 1 -0.000050645 -0.000081681 -0.000012420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736783 RMS 0.000261415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697966 RMS 0.000156614 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.74D-05 DEPred=-4.55D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 4.0363D+00 1.2635D-01 Trust test= 8.22D-01 RLast= 4.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00237 0.01261 0.01628 Eigenvalues --- 0.02681 0.02681 0.02732 0.03705 0.03707 Eigenvalues --- 0.04341 0.04916 0.05218 0.09593 0.09704 Eigenvalues --- 0.13008 0.13043 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16802 0.21841 0.21986 Eigenvalues --- 0.22000 0.25779 0.28461 0.28519 0.34888 Eigenvalues --- 0.36720 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37566 0.39482 Eigenvalues --- 0.53930 0.60685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.17381078D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84975 0.15025 Iteration 1 RMS(Cart)= 0.00616373 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R2 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R3 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 R4 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R5 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R6 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R7 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R8 2.90008 0.00009 -0.00014 0.00031 0.00016 2.90025 R9 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R10 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R11 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R12 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R13 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R14 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R15 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 A1 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A2 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A3 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 A4 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A5 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A6 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A7 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A8 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A9 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A10 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A11 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A12 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A13 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A14 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A15 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A16 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A17 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A18 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A19 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A20 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A21 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A22 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A23 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A24 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 D1 -0.00125 0.00008 -0.00019 0.00233 0.00214 0.00089 D2 3.13901 0.00014 0.00166 0.00233 0.00399 -3.14018 D3 -3.13951 -0.00009 -0.00219 -0.00021 -0.00240 3.14127 D4 0.00075 -0.00004 -0.00034 -0.00021 -0.00055 0.00020 D5 2.12850 -0.00002 -0.00010 0.01029 0.01019 2.13869 D6 -2.14204 -0.00005 -0.00105 0.01175 0.01071 -2.13133 D7 -0.00788 0.00006 -0.00064 0.01268 0.01204 0.00416 D8 -1.01437 0.00003 0.00168 0.01029 0.01197 -1.00240 D9 0.99828 0.00000 0.00073 0.01176 0.01249 1.01076 D10 3.13243 0.00011 0.00113 0.01269 0.01382 -3.13694 D11 -1.01413 -0.00002 0.00070 -0.00243 -0.00173 -1.01586 D12 1.01582 0.00002 -0.00048 0.00013 -0.00035 1.01547 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11164 0.00005 -0.00118 0.00256 0.00138 -1.11026 D16 1.01413 0.00002 -0.00070 0.00243 0.00173 1.01586 D17 1.11164 -0.00005 0.00118 -0.00256 -0.00138 1.11026 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01582 -0.00002 0.00048 -0.00013 0.00035 -1.01547 D20 0.00788 -0.00006 0.00064 -0.01268 -0.01204 -0.00416 D21 -3.13243 -0.00011 -0.00113 -0.01269 -0.01382 3.13694 D22 -2.12850 0.00002 0.00010 -0.01029 -0.01019 -2.13869 D23 1.01437 -0.00003 -0.00168 -0.01029 -0.01197 1.00240 D24 2.14204 0.00005 0.00105 -0.01175 -0.01071 2.13133 D25 -0.99828 0.00000 -0.00073 -0.01176 -0.01249 -1.01076 D26 -3.13901 -0.00014 -0.00166 -0.00233 -0.00399 3.14018 D27 -0.00075 0.00004 0.00034 0.00021 0.00055 -0.00020 D28 0.00125 -0.00008 0.00019 -0.00233 -0.00214 -0.00089 D29 3.13951 0.00009 0.00219 0.00021 0.00240 -3.14127 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.017412 0.001800 NO RMS Displacement 0.006165 0.001200 NO Predicted change in Energy=-5.179364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920170 -0.022792 0.597183 2 6 0 -3.702197 -1.117426 1.295143 3 1 0 -4.409946 0.826026 1.035117 4 1 0 -3.625738 0.082262 -0.428706 5 1 0 -4.025884 -1.150489 2.321539 6 6 0 -3.026503 -2.385594 0.817825 7 1 0 -2.176227 -2.583301 1.465003 8 1 0 -3.719570 -3.212027 0.951217 9 6 0 -2.553388 -2.351968 -0.641789 10 1 0 -3.403663 -2.154261 -1.288966 11 1 0 -1.860321 -1.525535 -0.775180 12 6 0 -1.877693 -3.620135 -1.119106 13 6 0 -1.659721 -4.714769 -0.421146 14 1 0 -1.554007 -3.587072 -2.145502 15 1 0 -1.169945 -5.563588 -0.859080 16 1 0 -1.954153 -4.819824 0.604742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316391 0.000000 3 H 1.073386 2.084593 0.000000 4 H 1.072461 2.101607 1.819599 0.000000 5 H 2.063075 1.076733 2.389351 3.040335 0.000000 6 C 2.535775 1.514148 3.503660 2.828999 2.187556 7 H 3.217243 2.122787 4.098513 3.576651 2.491552 8 H 3.215089 2.122719 4.097502 3.572860 2.494303 9 C 2.971229 2.568182 4.044559 2.668485 3.520384 10 H 2.892662 2.800316 3.911020 2.406533 3.798745 11 H 2.895617 2.800946 3.912493 2.412831 3.797367 12 C 4.478642 3.926954 5.551696 4.152115 4.748886 13 C 5.306720 4.478642 6.354908 5.184283 5.081844 14 H 5.081844 4.748886 6.143953 4.550107 5.656993 15 H 6.354908 5.551696 7.410313 6.171852 6.143953 16 H 5.184283 4.152115 6.171852 5.281350 4.550107 6 7 8 9 10 6 C 0.000000 7 H 1.086690 0.000000 8 H 1.086796 1.743898 0.000000 9 C 1.534745 2.152751 2.153450 0.000000 10 H 2.152751 3.045492 2.497416 1.086690 0.000000 11 H 2.153450 2.497416 3.046557 1.086796 1.743898 12 C 2.568182 2.800316 2.800946 1.514148 2.122787 13 C 2.971229 2.892663 2.895617 2.535775 3.217243 14 H 3.520384 3.798745 3.797367 2.187556 2.491552 15 H 4.044559 3.911020 3.912493 3.503660 4.098513 16 H 2.668485 2.406533 2.412831 2.828999 3.576651 11 12 13 14 15 11 H 0.000000 12 C 2.122719 0.000000 13 C 3.215089 1.316391 0.000000 14 H 2.494303 1.076733 2.063075 0.000000 15 H 4.097502 2.084593 1.073386 2.389351 0.000000 16 H 3.572860 2.101607 1.072461 3.040335 1.819599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611173 0.471268 0.000481 2 6 0 1.865214 -0.613366 -0.000313 3 1 0 3.682667 0.407610 -0.002208 4 1 0 2.199353 1.461506 0.002702 5 1 0 2.349335 -1.575122 -0.002889 6 6 0 0.352604 -0.681564 0.001407 7 1 0 0.035883 -1.249964 -0.868940 8 1 0 0.037874 -1.246355 0.874952 9 6 0 -0.352604 0.681564 -0.001407 10 1 0 -0.035883 1.249964 0.868940 11 1 0 -0.037874 1.246355 -0.874953 12 6 0 -1.865214 0.613366 0.000313 13 6 0 -2.611173 -0.471268 -0.000481 14 1 0 -2.349335 1.575122 0.002889 15 1 0 -3.682667 -0.407610 0.002208 16 1 0 -2.199353 -1.461506 -0.002702 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614944 1.6766995 1.4874389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1965039813 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 -0.000049 -0.000018 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4723040. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689069895 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053335 0.000109595 0.000024077 2 6 0.000105024 -0.000089894 0.000043094 3 1 -0.000065145 0.000012961 -0.000062430 4 1 -0.000011780 0.000040969 -0.000029936 5 1 -0.000016820 -0.000032688 0.000033671 6 6 -0.000014868 0.000119994 0.000038333 7 1 -0.000029733 -0.000021144 0.000065430 8 1 0.000091780 -0.000028347 -0.000042041 9 6 0.000014868 -0.000119994 -0.000038333 10 1 0.000029734 0.000021143 -0.000065430 11 1 -0.000091781 0.000028348 0.000042041 12 6 -0.000105029 0.000089892 -0.000043096 13 6 -0.000053336 -0.000109595 -0.000024077 14 1 0.000016823 0.000032689 -0.000033670 15 1 0.000065145 -0.000012961 0.000062430 16 1 0.000011782 -0.000040968 0.000029937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119994 RMS 0.000058668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176091 RMS 0.000050905 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.33D-06 DEPred=-5.18D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 4.0363D+00 1.2696D-01 Trust test= 6.42D-01 RLast= 4.23D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00237 0.01262 0.01633 Eigenvalues --- 0.02681 0.02681 0.02928 0.03708 0.03795 Eigenvalues --- 0.04549 0.04952 0.05218 0.09595 0.09709 Eigenvalues --- 0.13008 0.14304 0.14725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16377 0.21747 0.21989 Eigenvalues --- 0.22000 0.25659 0.28364 0.28519 0.34793 Eigenvalues --- 0.36722 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.39302 Eigenvalues --- 0.53930 0.62327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.15898900D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68092 0.27099 0.04810 Iteration 1 RMS(Cart)= 0.00213697 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R2 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R3 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 R4 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R5 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R6 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R7 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R8 2.90025 0.00003 -0.00010 0.00019 0.00009 2.90033 R9 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R10 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R11 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R12 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R13 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R14 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R15 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 A1 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A2 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A3 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 A4 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A5 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A6 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A7 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A8 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A9 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A10 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A11 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A12 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A13 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A14 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A15 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A16 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A17 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A18 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A19 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A20 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A21 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A22 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A23 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A24 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 D1 0.00089 -0.00005 -0.00074 -0.00019 -0.00094 -0.00005 D2 -3.14018 -0.00007 -0.00074 -0.00082 -0.00156 3.14145 D3 3.14127 0.00001 0.00007 0.00011 0.00017 3.14144 D4 0.00020 -0.00001 0.00007 -0.00052 -0.00045 -0.00025 D5 2.13869 0.00003 -0.00328 0.00007 -0.00321 2.13549 D6 -2.13133 0.00001 -0.00375 0.00013 -0.00363 -2.13495 D7 0.00416 -0.00004 -0.00405 0.00020 -0.00385 0.00031 D8 -1.00240 0.00001 -0.00328 -0.00052 -0.00381 -1.00621 D9 1.01076 -0.00001 -0.00375 -0.00047 -0.00422 1.00654 D10 -3.13694 -0.00006 -0.00405 -0.00040 -0.00445 -3.14138 D11 -1.01586 0.00000 0.00078 -0.00034 0.00044 -1.01542 D12 1.01547 -0.00004 -0.00004 -0.00019 -0.00023 1.01524 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11026 -0.00004 -0.00082 0.00014 -0.00068 -1.11094 D16 1.01586 0.00000 -0.00078 0.00034 -0.00044 1.01542 D17 1.11026 0.00004 0.00082 -0.00014 0.00068 1.11094 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01547 0.00004 0.00004 0.00019 0.00023 -1.01524 D20 -0.00416 0.00004 0.00405 -0.00020 0.00385 -0.00031 D21 3.13694 0.00006 0.00405 0.00040 0.00445 3.14138 D22 -2.13869 -0.00003 0.00328 -0.00007 0.00321 -2.13549 D23 1.00240 -0.00001 0.00328 0.00052 0.00381 1.00621 D24 2.13133 -0.00001 0.00375 -0.00013 0.00363 2.13495 D25 -1.01076 0.00001 0.00375 0.00047 0.00422 -1.00654 D26 3.14018 0.00007 0.00074 0.00082 0.00156 -3.14145 D27 -0.00020 0.00001 -0.00007 0.00052 0.00045 0.00025 D28 -0.00089 0.00005 0.00074 0.00019 0.00094 0.00005 D29 -3.14127 -0.00001 -0.00007 -0.00011 -0.00017 -3.14144 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005752 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-7.844237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.919194 -0.022107 0.597616 2 6 0 -3.702203 -1.117338 1.295154 3 1 0 -4.411144 0.825932 1.034672 4 1 0 -3.622694 0.084123 -0.427609 5 1 0 -4.028169 -1.151563 2.320846 6 6 0 -3.025489 -2.385007 0.818191 7 1 0 -2.174354 -2.581242 1.464771 8 1 0 -3.717018 -3.212421 0.953077 9 6 0 -2.554402 -2.352554 -0.642154 10 1 0 -3.405536 -2.156320 -1.288734 11 1 0 -1.862873 -1.525141 -0.777041 12 6 0 -1.877688 -3.620224 -1.119118 13 6 0 -1.660697 -4.715455 -0.421580 14 1 0 -1.551721 -3.585999 -2.144810 15 1 0 -1.168747 -5.563493 -0.858636 16 1 0 -1.957197 -4.821684 0.603646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316501 0.000000 3 H 1.073407 2.084885 0.000000 4 H 1.072513 2.101843 1.819396 0.000000 5 H 2.063266 1.076787 2.389853 3.040614 0.000000 6 C 2.535875 1.514075 3.503860 2.829360 2.187402 7 H 3.216456 2.122759 4.098420 3.575326 2.492684 8 H 3.216415 2.122877 4.098385 3.575247 2.492938 9 C 2.971644 2.568340 4.044998 2.669208 3.520475 10 H 2.894309 2.800710 3.911942 2.410037 3.798194 11 H 2.894347 2.800612 3.911973 2.410145 3.798022 12 C 4.478991 3.927085 5.552073 4.152760 4.748916 13 C 5.307267 4.478991 6.355517 5.185114 5.082042 14 H 5.082042 4.748916 6.144146 4.550549 5.656974 15 H 6.355517 5.552073 7.410972 6.172780 6.144146 16 H 5.185114 4.152760 6.172780 5.282453 4.550549 6 7 8 9 10 6 C 0.000000 7 H 1.086740 0.000000 8 H 1.086747 1.743567 0.000000 9 C 1.534791 2.153107 2.153093 0.000000 10 H 2.153107 3.046007 2.497617 1.086740 0.000000 11 H 2.153093 2.497617 3.045993 1.086747 1.743567 12 C 2.568340 2.800710 2.800612 1.514075 2.122759 13 C 2.971644 2.894309 2.894347 2.535875 3.216456 14 H 3.520475 3.798194 3.798022 2.187402 2.492684 15 H 4.044998 3.911942 3.911973 3.503860 4.098420 16 H 2.669208 2.410037 2.410146 2.829360 3.575326 11 12 13 14 15 11 H 0.000000 12 C 2.122877 0.000000 13 C 3.216415 1.316501 0.000000 14 H 2.492938 1.076787 2.063266 0.000000 15 H 4.098385 2.084885 1.073407 2.389853 0.000000 16 H 3.575247 2.101843 1.072513 3.040614 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611464 0.471195 0.000035 2 6 0 1.865269 -0.613410 -0.000052 3 1 0 3.682991 0.407684 0.000060 4 1 0 2.199944 1.461616 -0.000010 5 1 0 2.349183 -1.575333 -0.000141 6 6 0 0.352727 -0.681527 0.000081 7 1 0 0.036806 -1.248379 -0.871628 8 1 0 0.036789 -1.248153 0.871939 9 6 0 -0.352727 0.681527 -0.000081 10 1 0 -0.036806 1.248379 0.871628 11 1 0 -0.036789 1.248153 -0.871939 12 6 0 -1.865269 0.613410 0.000052 13 6 0 -2.611464 -0.471195 -0.000035 14 1 0 -2.349183 1.575333 0.000141 15 1 0 -3.682991 -0.407684 -0.000060 16 1 0 -2.199944 -1.461616 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614108 1.6764170 1.4872040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1857929729 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000020 0.000015 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723040. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070660 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006768 0.000005628 0.000011862 2 6 -0.000021743 0.000006165 -0.000012828 3 1 0.000004189 0.000001437 0.000000471 4 1 -0.000007257 -0.000006897 -0.000001484 5 1 -0.000002561 -0.000002339 -0.000002215 6 6 0.000016409 -0.000001066 0.000002533 7 1 0.000004279 -0.000008400 -0.000003955 8 1 -0.000001730 0.000008598 0.000003151 9 6 -0.000016411 0.000001066 -0.000002534 10 1 -0.000004279 0.000008401 0.000003955 11 1 0.000001731 -0.000008598 -0.000003152 12 6 0.000021745 -0.000006164 0.000012828 13 6 -0.000006767 -0.000005628 -0.000011862 14 1 0.000002560 0.000002339 0.000002215 15 1 -0.000004189 -0.000001437 -0.000000471 16 1 0.000007256 0.000006897 0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021745 RMS 0.000007908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011232 RMS 0.000004905 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -7.65D-07 DEPred=-7.84D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.39D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00237 0.01262 0.01649 Eigenvalues --- 0.02681 0.02681 0.03141 0.03705 0.03754 Eigenvalues --- 0.04557 0.04922 0.05218 0.09597 0.09713 Eigenvalues --- 0.13010 0.14767 0.15207 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.21635 0.21988 Eigenvalues --- 0.22000 0.25669 0.28401 0.28519 0.34608 Eigenvalues --- 0.36724 0.37177 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37246 0.39213 Eigenvalues --- 0.53930 0.62540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.99702558D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90096 0.06581 0.02858 0.00465 Iteration 1 RMS(Cart)= 0.00012995 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R2 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R4 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R5 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R6 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R7 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R8 2.90033 0.00000 -0.00002 0.00002 0.00000 2.90034 R9 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R10 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R11 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R12 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R13 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R14 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 A1 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A2 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A3 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 A4 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A5 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A6 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A7 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A8 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A9 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A10 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A11 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A12 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A13 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A14 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A15 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A16 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A17 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A18 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A19 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A20 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A21 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A22 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A23 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A24 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 D1 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D2 3.14145 0.00000 0.00007 0.00011 0.00018 -3.14156 D3 3.14144 0.00001 0.00000 0.00018 0.00018 -3.14157 D4 -0.00025 0.00001 0.00005 0.00028 0.00033 0.00008 D5 2.13549 0.00000 -0.00002 -0.00032 -0.00035 2.13514 D6 -2.13495 0.00000 -0.00003 -0.00032 -0.00035 -2.13530 D7 0.00031 0.00000 -0.00004 -0.00037 -0.00041 -0.00010 D8 -1.00621 0.00000 0.00003 -0.00023 -0.00020 -1.00640 D9 1.00654 0.00000 0.00003 -0.00022 -0.00020 1.00634 D10 -3.14138 0.00000 0.00002 -0.00028 -0.00026 3.14154 D11 -1.01542 0.00001 0.00004 0.00009 0.00012 -1.01530 D12 1.01524 0.00001 0.00002 0.00009 0.00011 1.01535 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11094 0.00000 -0.00002 0.00000 -0.00001 -1.11095 D16 1.01542 -0.00001 -0.00004 -0.00009 -0.00012 1.01530 D17 1.11094 0.00000 0.00002 0.00000 0.00001 1.11095 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01524 -0.00001 -0.00002 -0.00009 -0.00011 -1.01535 D20 -0.00031 0.00000 0.00004 0.00037 0.00041 0.00010 D21 3.14138 0.00000 -0.00002 0.00028 0.00026 -3.14154 D22 -2.13549 0.00000 0.00002 0.00032 0.00035 -2.13514 D23 1.00621 0.00000 -0.00003 0.00023 0.00020 1.00640 D24 2.13495 0.00000 0.00003 0.00032 0.00035 2.13530 D25 -1.00654 0.00000 -0.00003 0.00022 0.00020 -1.00634 D26 -3.14145 0.00000 -0.00007 -0.00011 -0.00018 3.14156 D27 0.00025 -0.00001 -0.00005 -0.00028 -0.00033 -0.00008 D28 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D29 -3.14144 -0.00001 0.00000 -0.00018 -0.00018 3.14157 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.095332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1355 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9096 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.9549 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.7669 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1061 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.127 -DE/DX = 0.0 ! ! A7 A(2,6,7) 108.2888 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.2976 -DE/DX = 0.0 ! ! A9 A(2,6,9) 114.7854 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6811 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2407 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2392 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2407 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2392 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7854 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6811 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2888 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2976 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1061 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.127 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7669 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1355 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9096 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0026 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0085 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.0087 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0145 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 122.3543 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -122.3239 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 0.0175 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -57.6513 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 57.6705 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 180.0119 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.1792 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.1689 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6519 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1792 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6519 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1689 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -0.0175 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -180.0119 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -122.3543 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 57.6513 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 122.3239 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -57.6705 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 180.0085 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.0145 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0026 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.919194 -0.022107 0.597616 2 6 0 -3.702203 -1.117338 1.295154 3 1 0 -4.411144 0.825932 1.034672 4 1 0 -3.622694 0.084123 -0.427609 5 1 0 -4.028169 -1.151563 2.320846 6 6 0 -3.025489 -2.385007 0.818191 7 1 0 -2.174354 -2.581242 1.464771 8 1 0 -3.717018 -3.212421 0.953077 9 6 0 -2.554402 -2.352554 -0.642154 10 1 0 -3.405536 -2.156320 -1.288734 11 1 0 -1.862873 -1.525141 -0.777041 12 6 0 -1.877688 -3.620224 -1.119118 13 6 0 -1.660697 -4.715455 -0.421580 14 1 0 -1.551721 -3.585999 -2.144810 15 1 0 -1.168747 -5.563493 -0.858636 16 1 0 -1.957197 -4.821684 0.603646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316501 0.000000 3 H 1.073407 2.084885 0.000000 4 H 1.072513 2.101843 1.819396 0.000000 5 H 2.063266 1.076787 2.389853 3.040614 0.000000 6 C 2.535875 1.514075 3.503860 2.829360 2.187402 7 H 3.216456 2.122759 4.098420 3.575326 2.492684 8 H 3.216415 2.122877 4.098385 3.575247 2.492938 9 C 2.971644 2.568340 4.044998 2.669208 3.520475 10 H 2.894309 2.800710 3.911942 2.410037 3.798194 11 H 2.894347 2.800612 3.911973 2.410145 3.798022 12 C 4.478991 3.927085 5.552073 4.152760 4.748916 13 C 5.307267 4.478991 6.355517 5.185114 5.082042 14 H 5.082042 4.748916 6.144146 4.550549 5.656974 15 H 6.355517 5.552073 7.410972 6.172780 6.144146 16 H 5.185114 4.152760 6.172780 5.282453 4.550549 6 7 8 9 10 6 C 0.000000 7 H 1.086740 0.000000 8 H 1.086747 1.743567 0.000000 9 C 1.534791 2.153107 2.153093 0.000000 10 H 2.153107 3.046007 2.497617 1.086740 0.000000 11 H 2.153093 2.497617 3.045993 1.086747 1.743567 12 C 2.568340 2.800710 2.800612 1.514075 2.122759 13 C 2.971644 2.894309 2.894347 2.535875 3.216456 14 H 3.520475 3.798194 3.798022 2.187402 2.492684 15 H 4.044998 3.911942 3.911973 3.503860 4.098420 16 H 2.669208 2.410037 2.410146 2.829360 3.575326 11 12 13 14 15 11 H 0.000000 12 C 2.122877 0.000000 13 C 3.216415 1.316501 0.000000 14 H 2.492938 1.076787 2.063266 0.000000 15 H 4.098385 2.084885 1.073407 2.389853 0.000000 16 H 3.575247 2.101843 1.072513 3.040614 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611464 0.471195 0.000035 2 6 0 1.865269 -0.613410 -0.000052 3 1 0 3.682991 0.407684 0.000060 4 1 0 2.199944 1.461616 -0.000010 5 1 0 2.349183 -1.575333 -0.000141 6 6 0 0.352727 -0.681527 0.000081 7 1 0 0.036806 -1.248379 -0.871628 8 1 0 0.036789 -1.248153 0.871939 9 6 0 -0.352727 0.681527 -0.000081 10 1 0 -0.036806 1.248379 0.871628 11 1 0 -0.036789 1.248153 -0.871939 12 6 0 -1.865269 0.613410 0.000052 13 6 0 -2.611464 -0.471195 -0.000035 14 1 0 -2.349183 1.575333 0.000141 15 1 0 -3.682991 -0.407684 -0.000060 16 1 0 -2.199944 -1.461616 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614108 1.6764170 1.4872040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48547 1.51031 1.51822 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00389 2.02910 2.21540 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208951 0.547287 0.397389 0.399104 -0.044729 -0.070126 2 C 0.547287 5.232699 -0.051215 -0.051203 0.404361 0.277190 3 H 0.397389 -0.051215 0.465052 -0.022284 -0.002738 0.002532 4 H 0.399104 -0.051203 -0.022284 0.465833 0.002247 -0.002792 5 H -0.044729 0.404361 -0.002738 0.002247 0.462459 -0.042502 6 C -0.070126 0.277190 0.002532 -0.002792 -0.042502 5.433084 7 H 0.000965 -0.048098 -0.000051 0.000052 -0.000715 0.384246 8 H 0.000961 -0.048076 -0.000051 0.000052 -0.000714 0.384250 9 C -0.005779 -0.068933 0.000057 0.000771 0.002377 0.253794 10 H 0.000898 -0.000253 -0.000017 0.000415 -0.000004 -0.043992 11 H 0.000898 -0.000250 -0.000017 0.000414 -0.000004 -0.043994 12 C 0.000026 0.003224 0.000000 0.000024 -0.000038 -0.068933 13 C -0.000006 0.000026 0.000000 -0.000001 0.000003 -0.005779 14 H 0.000003 -0.000038 0.000000 0.000004 0.000000 0.002377 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000024 0.000000 0.000000 0.000004 0.000771 7 8 9 10 11 12 1 C 0.000965 0.000961 -0.005779 0.000898 0.000898 0.000026 2 C -0.048098 -0.048076 -0.068933 -0.000253 -0.000250 0.003224 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 H 0.000052 0.000052 0.000771 0.000415 0.000414 0.000024 5 H -0.000715 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384246 0.384250 0.253794 -0.043992 -0.043994 -0.068933 7 H 0.508643 -0.029541 -0.043992 0.003389 -0.002966 -0.000253 8 H -0.029541 0.508611 -0.043994 -0.002966 0.003388 -0.000250 9 C -0.043992 -0.043994 5.433084 0.384246 0.384250 0.277190 10 H 0.003389 -0.002966 0.384246 0.508643 -0.029541 -0.048098 11 H -0.002966 0.003388 0.384250 -0.029541 0.508611 -0.048076 12 C -0.000253 -0.000250 0.277190 -0.048098 -0.048076 5.232699 13 C 0.000898 0.000898 -0.070126 0.000965 0.000961 0.547287 14 H -0.000004 -0.000004 -0.042502 -0.000715 -0.000714 0.404361 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 16 H 0.000415 0.000414 -0.002792 0.000052 0.000052 -0.051203 13 14 15 16 1 C -0.000006 0.000003 0.000000 -0.000001 2 C 0.000026 -0.000038 0.000000 0.000024 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000001 0.000004 0.000000 0.000000 5 H 0.000003 0.000000 0.000000 0.000004 6 C -0.005779 0.002377 0.000057 0.000771 7 H 0.000898 -0.000004 -0.000017 0.000415 8 H 0.000898 -0.000004 -0.000017 0.000414 9 C -0.070126 -0.042502 0.002532 -0.002792 10 H 0.000965 -0.000715 -0.000051 0.000052 11 H 0.000961 -0.000714 -0.000051 0.000052 12 C 0.547287 0.404361 -0.051215 -0.051203 13 C 5.208951 -0.044729 0.397389 0.399104 14 H -0.044729 0.462459 -0.002738 0.002247 15 H 0.397389 -0.002738 0.465052 -0.022284 16 H 0.399104 0.002247 -0.022284 0.465833 Mulliken charges: 1 1 C -0.435840 2 C -0.196744 3 H 0.211343 4 H 0.207363 5 H 0.219992 6 C -0.460183 7 H 0.227031 8 H 0.227038 9 C -0.460183 10 H 0.227031 11 H 0.227038 12 C -0.196744 13 C -0.435840 14 H 0.219992 15 H 0.211343 16 H 0.207363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017134 2 C 0.023249 6 C -0.006114 9 C -0.006114 12 C 0.023249 13 C -0.017134 Electronic spatial extent (au): = 817.1112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3123 YY= -35.9382 ZZ= -42.4109 XY= -0.3892 XZ= -0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5238 XY= -0.3892 XZ= -0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4023 YYYY= -164.3784 ZZZZ= -56.7002 XXXY= 0.1427 XXXZ= 0.0012 YYYX= -3.2400 YYYZ= 0.0014 ZZZX= -0.0005 ZZZY= -0.0009 XXYY= -168.3084 XXZZ= -184.6177 YYZZ= -37.7092 XXYZ= 0.0021 YYXZ= -0.0020 ZZXY= -0.1449 N-N= 2.171857929729D+02 E-N=-9.725176934780D+02 KE= 2.312755387034D+02 1\1\GINC-CX1-29-10-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\13-Mar-2014\0\\# opt hf/3-21g geom=connectivity\\anti hexadiene opt 3-21G\\0,1\C,-3.91 91937586,-0.022107112,0.5976160484\C,-3.7022026619,-1.117337944,1.2951 541305\H,-4.4111439847,0.8259317646,1.0346723107\H,-3.6226938655,0.084 1227235,-0.4276091086\H,-4.0281693122,-1.1515631137,2.3208460276\C,-3. 025488645,-2.3850074358,0.8181908176\H,-2.1743544569,-2.5812418009,1.4 647708401\H,-3.7170175941,-3.212420671,0.9530772829\C,-2.5544021544,-2 .3525543024,-0.6421543694\H,-3.4055363471,-2.1563199681,-1.2887343954\ H,-1.8628732286,-1.5251410491,-0.777040841\C,-1.877688109,-3.620223782 5,-1.1191176728\C,-1.6606969707,-4.7154545975,-0.4215795768\H,-1.55172 14573,-3.5859986122,-2.1448095694\H,-1.168746719,-5.5634934635,-0.8586 358307\H,-1.9571968451,-4.8216844255,0.6036455863\\Version=ES64L-G09Re vD.01\State=1-A\HF=-231.6890707\RMSD=9.189e-09\RMSF=7.908e-06\Dipole=0 .,0.,0.\Quadrupole=-1.9074242,0.1692987,1.7381255,-0.8559649,-1.092836 8,-0.8598005\PG=C01 [X(C6H10)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 1.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 20:07:56 2014.