Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81100/Gau-15942.inp" -scrdir="/home/scan-user-1/run/81100/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15943. 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 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466291.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; ---------------------- hexadiene gauche 3 opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.15249 -0.58839 -0.49345 H -6.77641 -1.58975 -0.46643 H -8.1307 -0.37393 -0.1166 C -6.38987 0.40826 -1.00499 H -5.41166 0.19381 -1.38184 C -6.93114 1.84948 -1.04389 H -6.66666 2.35437 -0.13833 H -7.9964 1.82786 -1.14214 C -6.3199 2.59515 -2.2447 H -6.58439 2.09026 -3.15026 H -6.69598 3.59651 -2.27173 C -4.78672 2.62626 -2.10329 H -4.19491 1.83826 -2.52008 C -4.18708 3.65168 -1.45098 H -3.12182 3.67329 -1.35272 H -4.77889 4.43968 -1.0342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 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) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 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(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 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(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 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) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 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(9,12,14,15) 179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 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 -7.152489 -0.588388 -0.493453 2 1 0 -6.776408 -1.589754 -0.466426 3 1 0 -8.130695 -0.373930 -0.116600 4 6 0 -6.389869 0.408263 -1.004986 5 1 0 -5.411662 0.193805 -1.381838 6 6 0 -6.931144 1.849481 -1.043887 7 1 0 -6.666658 2.354369 -0.138329 8 1 0 -7.996404 1.827864 -1.142139 9 6 0 -6.319903 2.595149 -2.244705 10 1 0 -6.584388 2.090260 -3.150263 11 1 0 -6.695983 3.596514 -2.271734 12 6 0 -4.786724 2.626260 -2.103295 13 1 0 -4.194912 1.838257 -2.520079 14 6 0 -4.187083 3.651678 -1.450979 15 1 0 -3.121823 3.673292 -1.352724 16 1 0 -4.778895 4.439683 -1.034198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096367 2.148263 2.790944 8 H 2.640315 3.691218 2.432625 2.148263 3.067328 9 C 3.727598 4.569910 4.077159 2.514809 2.708485 10 H 3.815302 4.558767 4.203143 2.732978 2.845902 11 H 4.569911 5.492083 4.739982 3.444314 3.744306 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 4.329327 4.757402 5.114770 3.026256 2.341003 14 C 5.262000 5.928453 5.791214 3.946000 3.668959 15 H 5.928451 6.468476 6.557196 4.632652 4.165458 16 H 5.586399 6.377032 5.936954 4.341479 4.306823 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 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 3.471114 4.043534 2.272510 2.483995 14 C 3.308098 3.091012 4.234691 2.509019 3.327561 15 H 4.234690 3.972427 5.216464 3.490808 4.210285 16 H 3.367702 2.952078 4.145554 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691219 2.105120 2.425200 1.070000 0.000000 16 H 2.432623 2.105120 3.052261 1.070000 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 2.744703 -0.422027 -0.104699 2 1 0 3.336396 -1.253469 0.217020 3 1 0 3.213224 0.419686 -0.570432 4 6 0 1.401897 -0.435035 0.077702 5 1 0 0.933375 -1.276748 0.543433 6 6 0 0.550301 0.761621 -0.385331 7 1 0 0.234604 0.605032 -1.395636 8 1 0 1.132956 1.657266 -0.328475 9 6 0 -0.685514 0.894590 0.523888 10 1 0 -0.369817 1.051179 1.534193 11 1 0 -1.277207 1.726032 0.202171 12 6 0 -1.524102 -0.394470 0.442058 13 1 0 -1.334213 -1.200188 1.120041 14 6 0 -2.502561 -0.508367 -0.488647 15 1 0 -3.085214 -1.404014 -0.545506 16 1 0 -2.692452 0.297352 -1.166629 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6101345 1.7482029 1.6258017 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 216.7394451254 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= 1.00D-02 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=4723074. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.680190240 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17850 -11.17560 -11.16558 -11.16479 -11.16192 Alpha occ. eigenvalues -- -11.15803 -1.09605 -1.03787 -0.97011 -0.85944 Alpha occ. eigenvalues -- -0.77875 -0.74060 -0.65774 -0.63150 -0.60927 Alpha occ. eigenvalues -- -0.57265 -0.55937 -0.52739 -0.51156 -0.47308 Alpha occ. eigenvalues -- -0.46467 -0.35822 -0.34681 Alpha virt. eigenvalues -- 0.16857 0.18744 0.28023 0.28909 0.31072 Alpha virt. eigenvalues -- 0.32574 0.33962 0.34866 0.35992 0.37579 Alpha virt. eigenvalues -- 0.39456 0.41414 0.44718 0.47830 0.51803 Alpha virt. eigenvalues -- 0.56236 0.57881 0.85994 0.91398 0.94246 Alpha virt. eigenvalues -- 0.95727 0.99248 1.01309 1.01707 1.03975 Alpha virt. eigenvalues -- 1.06413 1.09238 1.09984 1.10396 1.13892 Alpha virt. eigenvalues -- 1.19495 1.22834 1.27472 1.31534 1.34009 Alpha virt. eigenvalues -- 1.35792 1.38398 1.40287 1.40802 1.42609 Alpha virt. eigenvalues -- 1.45372 1.46857 1.63186 1.63999 1.70001 Alpha virt. eigenvalues -- 1.75371 1.77281 2.01267 2.05550 2.28951 Alpha virt. eigenvalues -- 2.54033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210916 0.394417 0.400266 0.540740 -0.038474 -0.083473 2 H 0.394417 0.465784 -0.019003 -0.051555 -0.001139 0.002616 3 H 0.400266 -0.019003 0.464294 -0.054330 0.001938 -0.001397 4 C 0.540740 -0.051555 -0.054330 5.298282 0.397504 0.272146 5 H -0.038474 -0.001139 0.001938 0.397504 0.440671 -0.031361 6 C -0.083473 0.002616 -0.001397 0.272146 -0.031361 5.451916 7 H -0.001287 -0.000059 0.000263 -0.046391 0.001134 0.381784 8 H -0.000162 0.000068 0.001549 -0.045945 0.001607 0.388937 9 C 0.002680 -0.000077 0.000007 -0.088439 -0.004283 0.245784 10 H 0.000189 -0.000003 0.000008 -0.000228 0.000703 -0.045425 11 H -0.000051 0.000000 0.000000 0.003851 0.000040 -0.041776 12 C 0.000060 0.000003 -0.000001 -0.004891 0.002204 -0.101005 13 H 0.000010 -0.000001 0.000000 -0.000209 0.000616 0.000783 14 C -0.000006 0.000000 0.000000 0.000237 0.000294 0.000824 15 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000053 16 H 0.000000 0.000000 0.000000 -0.000008 0.000003 0.000247 7 8 9 10 11 12 1 C -0.001287 -0.000162 0.002680 0.000189 -0.000051 0.000060 2 H -0.000059 0.000068 -0.000077 -0.000003 0.000000 0.000003 3 H 0.000263 0.001549 0.000007 0.000008 0.000000 -0.000001 4 C -0.046391 -0.045945 -0.088439 -0.000228 0.003851 -0.004891 5 H 0.001134 0.001607 -0.004283 0.000703 0.000040 0.002204 6 C 0.381784 0.388937 0.245784 -0.045425 -0.041776 -0.101005 7 H 0.491809 -0.021481 -0.045554 0.003334 -0.001149 -0.001561 8 H -0.021481 0.491125 -0.039919 -0.000986 -0.001421 0.004409 9 C -0.045554 -0.039919 5.451354 0.384630 0.395220 0.278723 10 H 0.003334 -0.000986 0.384630 0.496100 -0.021232 -0.043861 11 H -0.001149 -0.001421 0.395220 -0.021232 0.480931 -0.043483 12 C -0.001561 0.004409 0.278723 -0.043861 -0.043483 5.318704 13 H 0.000080 -0.000033 -0.030997 -0.001232 0.001578 0.400285 14 C 0.002837 -0.000035 -0.089393 0.002753 -0.000740 0.526836 15 H -0.000018 0.000001 0.002471 -0.000053 0.000048 -0.050401 16 H 0.000367 -0.000006 -0.001964 0.000057 0.001556 -0.054155 13 14 15 16 1 C 0.000010 -0.000006 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000209 0.000237 0.000000 -0.000008 5 H 0.000616 0.000294 -0.000004 0.000003 6 C 0.000783 0.000824 -0.000053 0.000247 7 H 0.000080 0.002837 -0.000018 0.000367 8 H -0.000033 -0.000035 0.000001 -0.000006 9 C -0.030997 -0.089393 0.002471 -0.001964 10 H -0.001232 0.002753 -0.000053 0.000057 11 H 0.001578 -0.000740 0.000048 0.001556 12 C 0.400285 0.526836 -0.050401 -0.054155 13 H 0.445179 -0.039553 -0.001258 0.001963 14 C -0.039553 5.218471 0.394351 0.400054 15 H -0.001258 0.394351 0.461840 -0.018786 16 H 0.001963 0.400054 -0.018786 0.463102 Mulliken charges: 1 1 C -0.425823 2 H 0.208947 3 H 0.206405 4 C -0.220767 5 H 0.228546 6 C -0.440545 7 H 0.235892 8 H 0.222291 9 C -0.460243 10 H 0.225246 11 H 0.226626 12 C -0.231866 13 H 0.222789 14 C -0.416932 15 H 0.211863 16 H 0.207569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010471 4 C 0.007779 6 C 0.017638 9 C -0.008370 12 C -0.009077 14 C 0.002501 Electronic spatial extent (au): = 792.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0875 Y= 0.2097 Z= 0.0635 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8576 YY= -37.2050 ZZ= -40.0287 XY= 0.7154 XZ= 1.0052 YZ= -2.2503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8272 YY= 1.8254 ZZ= -0.9982 XY= 0.7154 XZ= 1.0052 YZ= -2.2503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3107 YYY= -0.3992 ZZZ= 0.4200 XYY= -0.8934 XXY= -2.5863 XXZ= -7.0193 XZZ= -2.9402 YZZ= 1.0949 YYZ= 2.0302 XYZ= -1.2625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.3857 YYYY= -160.8699 ZZZZ= -101.0369 XXXY= 6.3075 XXXZ= 13.1039 YYYX= 2.5432 YYYZ= -5.3212 ZZZX= 1.5654 ZZZY= -3.1895 XXYY= -151.4264 XXZZ= -164.0777 YYZZ= -44.9994 XXYZ= -8.4867 YYXZ= 2.6664 ZZXY= 1.0184 N-N= 2.167394451254D+02 E-N=-9.715696690189D+02 KE= 2.311294015523D+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 0.035841219 0.034403398 -0.022541313 2 1 -0.003677541 -0.003614696 0.002631752 3 1 -0.002735328 -0.004343297 0.001549986 4 6 -0.048127552 -0.026195135 0.026008395 5 1 0.001594835 0.002621048 0.000526198 6 6 0.018957260 -0.019365715 -0.014207454 7 1 0.002638709 0.006051298 0.007789851 8 1 -0.010042089 -0.001269198 0.002064098 9 6 0.022229545 -0.006687094 0.009419219 10 1 -0.004783129 -0.003356707 -0.008782745 11 1 -0.002357310 0.009068278 -0.002721532 12 6 0.004468590 0.050871352 0.022086906 13 1 -0.000875107 -0.002392559 -0.001780061 14 6 -0.017374930 -0.044301261 -0.027423312 15 1 0.001588918 0.004166013 0.003805549 16 1 0.002653908 0.004344275 0.001574462 ------------------------------------------------------------------- Cartesian Forces: Max 0.050871352 RMS 0.017614556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043502390 RMS 0.009250620 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=-1.60321906D-02 EMin= 2.36824075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08504399 RMS(Int)= 0.00203388 Iteration 2 RMS(Cart)= 0.00341267 RMS(Int)= 0.00026954 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00026952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00216 0.00000 0.00555 0.00555 2.02756 R2 2.02201 0.00218 0.00000 0.00560 0.00560 2.02761 R3 2.56096 -0.04294 0.00000 -0.07732 -0.07732 2.48364 R4 2.02201 0.00075 0.00000 0.00192 0.00192 2.02393 R5 2.91018 -0.00849 0.00000 -0.02819 -0.02819 2.88198 R6 2.02201 0.01010 0.00000 0.02601 0.02601 2.04802 R7 2.02201 0.00983 0.00000 0.02532 0.02532 2.04733 R8 2.91018 0.01085 0.00000 0.03603 0.03603 2.94621 R9 2.02201 0.01020 0.00000 0.02626 0.02626 2.04827 R10 2.02201 0.00938 0.00000 0.02416 0.02416 2.04617 R11 2.91018 -0.00940 0.00000 -0.03120 -0.03120 2.87897 R12 2.02201 0.00197 0.00000 0.00508 0.00508 2.02708 R13 2.56096 -0.04350 0.00000 -0.07834 -0.07834 2.48262 R14 2.02201 0.00202 0.00000 0.00519 0.00519 2.02720 R15 2.02201 0.00234 0.00000 0.00604 0.00604 2.02804 A1 2.09440 -0.00691 0.00000 -0.03923 -0.03923 2.05516 A2 2.09440 0.00393 0.00000 0.02235 0.02235 2.11675 A3 2.09440 0.00297 0.00000 0.01688 0.01688 2.11128 A4 2.09440 -0.00443 0.00000 -0.01498 -0.01500 2.07940 A5 2.09440 0.01412 0.00000 0.05983 0.05982 2.15421 A6 2.09440 -0.00969 0.00000 -0.04486 -0.04487 2.04952 A7 1.91063 -0.00329 0.00000 -0.00098 -0.00142 1.90921 A8 1.91063 -0.00730 0.00000 -0.03720 -0.03757 1.87306 A9 1.91063 0.01725 0.00000 0.08050 0.08024 1.99087 A10 1.91063 0.00164 0.00000 -0.01744 -0.01796 1.89268 A11 1.91063 -0.00569 0.00000 -0.02018 -0.02092 1.88972 A12 1.91063 -0.00262 0.00000 -0.00470 -0.00436 1.90628 A13 1.91063 -0.00427 0.00000 -0.01308 -0.01394 1.89669 A14 1.91063 -0.00111 0.00000 -0.00045 -0.00012 1.91051 A15 1.91063 0.01215 0.00000 0.05897 0.05864 1.96927 A16 1.91063 0.00032 0.00000 -0.02331 -0.02348 1.88715 A17 1.91063 -0.00114 0.00000 0.01192 0.01145 1.92209 A18 1.91063 -0.00595 0.00000 -0.03405 -0.03418 1.87646 A19 2.09440 -0.00857 0.00000 -0.03981 -0.03983 2.05457 A20 2.09440 0.01232 0.00000 0.05218 0.05216 2.14656 A21 2.09440 -0.00374 0.00000 -0.01237 -0.01239 2.08201 A22 2.09440 0.00413 0.00000 0.02348 0.02348 2.11788 A23 2.09440 0.00266 0.00000 0.01510 0.01510 2.10949 A24 2.09440 -0.00679 0.00000 -0.03858 -0.03858 2.05581 D1 0.00000 0.00015 0.00000 0.00164 0.00158 0.00158 D2 3.14159 0.00046 0.00000 0.01274 0.01279 -3.12880 D3 3.14159 0.00018 0.00000 0.00239 0.00234 -3.13926 D4 0.00000 0.00050 0.00000 0.01349 0.01354 0.01354 D5 1.57080 -0.00132 0.00000 0.01790 0.01780 1.58860 D6 -0.52360 0.00315 0.00000 0.06265 0.06223 -0.46137 D7 -2.61799 0.00026 0.00000 0.04189 0.04251 -2.57548 D8 -1.57080 -0.00101 0.00000 0.02900 0.02883 -1.54197 D9 2.61799 0.00346 0.00000 0.07374 0.07325 2.69125 D10 0.52360 0.00057 0.00000 0.05299 0.05354 0.57714 D11 1.04720 0.00043 0.00000 -0.02157 -0.02141 1.02579 D12 3.14159 -0.00247 0.00000 -0.05840 -0.05828 3.08331 D13 -1.04720 -0.00300 0.00000 -0.06427 -0.06395 -1.11115 D14 -3.14159 0.00348 0.00000 0.01418 0.01406 -3.12753 D15 -1.04720 0.00058 0.00000 -0.02266 -0.02282 -1.07001 D16 1.04720 0.00005 0.00000 -0.02852 -0.02848 1.01871 D17 -1.04720 0.00041 0.00000 -0.02242 -0.02258 -1.06977 D18 1.04720 -0.00249 0.00000 -0.05925 -0.05945 0.98775 D19 3.14159 -0.00302 0.00000 -0.06512 -0.06512 3.07647 D20 1.57080 -0.00066 0.00000 -0.01191 -0.01131 1.55949 D21 -1.57080 -0.00034 0.00000 -0.00071 -0.00017 -1.57097 D22 -0.52360 -0.00217 0.00000 -0.03930 -0.03956 -0.56316 D23 2.61799 -0.00186 0.00000 -0.02810 -0.02842 2.58957 D24 -2.61799 0.00178 0.00000 0.00280 0.00256 -2.61543 D25 0.52360 0.00209 0.00000 0.01400 0.01370 0.53729 D26 3.14159 -0.00108 0.00000 -0.02709 -0.02714 3.11445 D27 0.00000 -0.00106 0.00000 -0.02665 -0.02670 -0.02670 D28 0.00000 -0.00076 0.00000 -0.01589 -0.01584 -0.01584 D29 3.14159 -0.00074 0.00000 -0.01544 -0.01540 3.12619 Item Value Threshold Converged? Maximum Force 0.043502 0.000450 NO RMS Force 0.009251 0.000300 NO Maximum Displacement 0.208925 0.001800 NO RMS Displacement 0.082742 0.001200 NO Predicted change in Energy=-8.696102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.215688 -0.626757 -0.502233 2 1 0 -6.861694 -1.638267 -0.449956 3 1 0 -8.218910 -0.431017 -0.175911 4 6 0 -6.449372 0.342088 -0.951053 5 1 0 -5.453270 0.113362 -1.271279 6 6 0 -6.896237 1.798019 -1.031359 7 1 0 -6.633698 2.306259 -0.110866 8 1 0 -7.975333 1.799324 -1.127832 9 6 0 -6.273548 2.589522 -2.221516 10 1 0 -6.544285 2.094481 -3.146974 11 1 0 -6.684043 3.591256 -2.242739 12 6 0 -4.758874 2.716841 -2.118729 13 1 0 -4.161975 1.943320 -2.561486 14 6 0 -4.164936 3.716359 -1.507067 15 1 0 -3.096230 3.767055 -1.429070 16 1 0 -4.736947 4.510957 -1.067563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072939 0.000000 3 H 1.072965 1.837005 0.000000 4 C 1.314283 2.083966 2.080818 0.000000 5 H 2.060419 2.392997 3.024061 1.071018 0.000000 6 C 2.502311 3.485295 2.729443 1.525081 2.231095 7 H 3.015703 3.965634 3.163828 2.144262 2.747503 8 H 2.618072 3.676512 2.437193 2.117391 3.037079 9 C 3.766697 4.621530 4.134319 2.587653 2.776180 10 H 3.853644 4.616066 4.243787 2.811042 2.938261 11 H 4.593869 5.531143 4.775592 3.504371 3.815008 12 C 4.452936 5.116016 5.065116 3.140175 2.824617 13 H 4.491211 4.957298 5.271353 3.223294 2.584729 14 C 5.401799 6.087858 5.950413 4.112603 3.833665 15 H 6.093812 6.659947 6.740628 4.816893 4.350863 16 H 5.732352 6.535208 6.110828 4.508375 4.460209 6 7 8 9 10 6 C 0.000000 7 H 1.083764 0.000000 8 H 1.083400 1.758177 0.000000 9 C 1.559068 2.159813 2.171780 0.000000 10 H 2.165083 3.044798 2.492378 1.083898 0.000000 11 H 2.174435 2.489706 2.474159 1.082787 1.754283 12 C 2.568059 2.777599 3.488456 1.523487 2.152281 13 H 3.136653 3.499526 4.076493 2.234255 2.457854 14 C 3.371399 3.167420 4.282285 2.495285 3.313772 15 H 4.298294 4.047872 5.269568 3.479929 4.199735 16 H 3.467546 3.061638 4.224183 2.717474 3.664666 11 12 13 14 15 11 H 0.000000 12 C 2.118079 0.000000 13 H 3.029541 1.072686 0.000000 14 C 2.627311 1.313746 2.062880 0.000000 15 H 3.683119 2.083978 2.396703 1.072746 0.000000 16 H 2.453176 2.079492 3.025750 1.073195 1.837398 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 2.807434 -0.387872 -0.082249 2 1 0 3.424408 -1.214487 0.213130 3 1 0 3.293494 0.478668 -0.487353 4 6 0 1.500264 -0.431527 0.047133 5 1 0 1.045816 -1.310430 0.457117 6 6 0 0.576121 0.707255 -0.371208 7 1 0 0.264820 0.559033 -1.398664 8 1 0 1.149482 1.624828 -0.315777 9 6 0 -0.701487 0.846223 0.511458 10 1 0 -0.397351 1.009099 1.538983 11 1 0 -1.271377 1.708272 0.188152 12 6 0 -1.616827 -0.368332 0.421900 13 1 0 -1.450163 -1.170803 1.113940 14 6 0 -2.580086 -0.474215 -0.465146 15 1 0 -3.193558 -1.352487 -0.520609 16 1 0 -2.778077 0.319120 -1.160248 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3294465 1.6443643 1.5467198 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 215.7400663294 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= 9.32D-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= 0.999994 -0.003276 0.000873 0.000698 Ang= -0.40 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=4722958. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.687998053 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000613592 0.000032807 -0.001402387 2 1 -0.001863956 -0.000651072 0.001150115 3 1 -0.001728944 -0.002759934 0.000810086 4 6 -0.001047405 0.006971945 -0.001877364 5 1 0.003803938 0.001585590 -0.000088258 6 6 0.003828547 -0.004410806 -0.003299044 7 1 0.000582894 0.000714180 0.000613475 8 1 -0.001071131 0.003753285 0.000984258 9 6 0.004947932 -0.003847797 0.000965603 10 1 -0.000002882 0.000644470 -0.000764362 11 1 -0.004033778 -0.000698163 0.000787243 12 6 -0.006599396 -0.002736449 0.000626862 13 1 -0.000429551 -0.002867588 -0.000503211 14 6 0.001085649 -0.000343623 -0.000418840 15 1 0.000040647 0.002322547 0.000948946 16 1 0.001873843 0.002290609 0.001466879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006971945 RMS 0.002453084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006276765 RMS 0.002256530 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= -7.81D-03 DEPred=-8.70D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7318D-01 Trust test= 8.98D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00242 0.01233 0.01234 Eigenvalues --- 0.02679 0.02681 0.02681 0.02693 0.03864 Eigenvalues --- 0.03990 0.05298 0.05316 0.09250 0.09448 Eigenvalues --- 0.12825 0.13061 0.14736 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.20909 0.22000 Eigenvalues --- 0.22016 0.24071 0.27794 0.28519 0.29646 Eigenvalues --- 0.36589 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53916 0.59715 RFO step: Lambda=-2.66734548D-03 EMin= 2.34366833D-03 Quartic linear search produced a step of -0.02730. Iteration 1 RMS(Cart)= 0.10999558 RMS(Int)= 0.00540415 Iteration 2 RMS(Cart)= 0.00778290 RMS(Int)= 0.00004236 Iteration 3 RMS(Cart)= 0.00002244 RMS(Int)= 0.00003597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02756 0.00005 -0.00015 0.00088 0.00073 2.02829 R2 2.02761 0.00136 -0.00015 0.00423 0.00408 2.03169 R3 2.48364 0.00442 0.00211 -0.00246 -0.00035 2.48329 R4 2.02393 0.00323 -0.00005 0.00853 0.00848 2.03241 R5 2.88198 -0.00508 0.00077 -0.02075 -0.01998 2.86200 R6 2.04802 0.00100 -0.00071 0.00603 0.00532 2.05333 R7 2.04733 0.00098 -0.00069 0.00590 0.00521 2.05254 R8 2.94621 -0.00628 -0.00098 -0.01615 -0.01714 2.92908 R9 2.04827 0.00036 -0.00072 0.00442 0.00371 2.05198 R10 2.04617 0.00087 -0.00066 0.00545 0.00479 2.05096 R11 2.87897 -0.00397 0.00085 -0.01745 -0.01659 2.86238 R12 2.02708 0.00204 -0.00014 0.00590 0.00576 2.03284 R13 2.48262 0.00553 0.00214 -0.00061 0.00153 2.48415 R14 2.02720 0.00022 -0.00014 0.00125 0.00111 2.02831 R15 2.02804 0.00130 -0.00016 0.00413 0.00397 2.03201 A1 2.05516 -0.00359 0.00107 -0.02651 -0.02544 2.02973 A2 2.11675 0.00099 -0.00061 0.00885 0.00824 2.12499 A3 2.11128 0.00260 -0.00046 0.01766 0.01720 2.12847 A4 2.07940 0.00095 0.00041 0.00549 0.00587 2.08527 A5 2.15421 0.00241 -0.00163 0.01838 0.01672 2.17093 A6 2.04952 -0.00336 0.00123 -0.02401 -0.02281 2.02671 A7 1.90921 0.00111 0.00004 -0.00002 -0.00007 1.90914 A8 1.87306 0.00439 0.00103 0.03082 0.03186 1.90493 A9 1.99087 -0.00546 -0.00219 -0.01205 -0.01423 1.97664 A10 1.89268 -0.00128 0.00049 -0.01015 -0.00975 1.88293 A11 1.88972 0.00182 0.00057 -0.00242 -0.00189 1.88783 A12 1.90628 -0.00049 0.00012 -0.00632 -0.00615 1.90013 A13 1.89669 0.00171 0.00038 0.00063 0.00100 1.89770 A14 1.91051 -0.00165 0.00000 -0.01511 -0.01508 1.89544 A15 1.96927 -0.00371 -0.00160 -0.00753 -0.00909 1.96018 A16 1.88715 -0.00083 0.00064 -0.00846 -0.00795 1.87920 A17 1.92209 0.00039 -0.00031 0.00032 -0.00002 1.92207 A18 1.87646 0.00416 0.00093 0.02995 0.03088 1.90733 A19 2.05457 -0.00335 0.00109 -0.02283 -0.02174 2.03282 A20 2.14656 0.00294 -0.00142 0.01966 0.01823 2.16479 A21 2.08201 0.00042 0.00034 0.00314 0.00347 2.08548 A22 2.11788 0.00129 -0.00064 0.01079 0.01014 2.12802 A23 2.10949 0.00243 -0.00041 0.01642 0.01600 2.12549 A24 2.05581 -0.00373 0.00105 -0.02721 -0.02617 2.02965 D1 0.00158 0.00018 -0.00004 0.00314 0.00304 0.00462 D2 -3.12880 0.00040 -0.00035 0.01796 0.01767 -3.11113 D3 -3.13926 0.00014 -0.00006 0.00171 0.00158 -3.13767 D4 0.01354 0.00035 -0.00037 0.01653 0.01622 0.02976 D5 1.58860 0.00148 -0.00049 0.17424 0.17383 1.76243 D6 -0.46137 -0.00005 -0.00170 0.16909 0.16738 -0.29399 D7 -2.57548 0.00091 -0.00116 0.16285 0.16175 -2.41373 D8 -1.54197 0.00167 -0.00079 0.18866 0.18786 -1.35411 D9 2.69125 0.00014 -0.00200 0.18351 0.18141 2.87266 D10 0.57714 0.00110 -0.00146 0.17726 0.17578 0.75292 D11 1.02579 0.00082 0.00058 -0.00658 -0.00603 1.01976 D12 3.08331 -0.00013 0.00159 -0.02501 -0.02342 3.05989 D13 -1.11115 0.00159 0.00175 -0.00241 -0.00069 -1.11183 D14 -3.12753 -0.00007 -0.00038 -0.01644 -0.01683 3.13882 D15 -1.07001 -0.00102 0.00062 -0.03487 -0.03423 -1.10424 D16 1.01871 0.00070 0.00078 -0.01227 -0.01149 1.00722 D17 -1.06977 -0.00084 0.00062 -0.03350 -0.03289 -1.10267 D18 0.98775 -0.00178 0.00162 -0.05193 -0.05029 0.93746 D19 3.07647 -0.00006 0.00178 -0.02933 -0.02755 3.04892 D20 1.55949 0.00000 0.00031 -0.09452 -0.09419 1.46529 D21 -1.57097 0.00002 0.00000 -0.09088 -0.09087 -1.66184 D22 -0.56316 0.00009 0.00108 -0.09037 -0.08925 -0.65240 D23 2.58957 0.00011 0.00078 -0.08673 -0.08593 2.50365 D24 -2.61543 -0.00154 -0.00007 -0.09774 -0.09785 -2.71328 D25 0.53729 -0.00151 -0.00037 -0.09410 -0.09453 0.44276 D26 3.11445 0.00029 0.00074 0.00506 0.00579 3.12024 D27 -0.02670 0.00001 0.00073 -0.00392 -0.00320 -0.02990 D28 -0.01584 0.00033 0.00043 0.00891 0.00935 -0.00649 D29 3.12619 0.00005 0.00042 -0.00007 0.00036 3.12656 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.450722 0.001800 NO RMS Displacement 0.110430 0.001200 NO Predicted change in Energy=-1.674875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.225594 -0.644543 -0.602166 2 1 0 -6.854286 -1.649337 -0.534726 3 1 0 -8.275777 -0.511271 -0.414423 4 6 0 -6.438230 0.365331 -0.897240 5 1 0 -5.393864 0.185986 -1.081207 6 6 0 -6.890001 1.809005 -0.970990 7 1 0 -6.600655 2.324484 -0.059282 8 1 0 -7.973376 1.840022 -1.042221 9 6 0 -6.286328 2.578439 -2.173508 10 1 0 -6.567785 2.068994 -3.090208 11 1 0 -6.721287 3.572379 -2.202101 12 6 0 -4.778763 2.694580 -2.083545 13 1 0 -4.210685 1.856944 -2.448042 14 6 0 -4.149590 3.733624 -1.580971 15 1 0 -3.078898 3.772098 -1.516246 16 1 0 -4.679924 4.596067 -1.218756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073325 0.000000 3 H 1.075125 1.824912 0.000000 4 C 1.314099 2.088877 2.092396 0.000000 5 H 2.067485 2.408295 3.039110 1.075504 0.000000 6 C 2.503708 3.485933 2.759315 1.514507 2.210151 7 H 3.082270 4.010190 3.312652 2.137015 2.659671 8 H 2.631709 3.699397 2.452377 2.133637 3.064513 9 C 3.706609 4.569712 4.074137 2.559254 2.777309 10 H 3.739833 4.520902 4.090823 2.779994 2.993309 11 H 4.538343 5.483078 4.721062 3.473895 3.806063 12 C 4.396727 5.057297 5.029171 3.096216 2.770573 13 H 4.330632 4.789928 5.125331 3.097072 2.461758 14 C 5.439504 6.114432 6.033688 4.129257 3.792588 15 H 6.126773 6.678989 6.824134 4.824348 4.290516 16 H 5.858721 6.648369 6.297778 4.592835 4.469614 6 7 8 9 10 6 C 0.000000 7 H 1.086577 0.000000 8 H 1.086157 1.756484 0.000000 9 C 1.550000 2.152497 2.161297 0.000000 10 H 2.159283 3.041853 2.494468 1.085860 0.000000 11 H 2.157218 2.482633 2.431895 1.085322 1.752845 12 C 2.545457 2.748436 3.467013 1.514706 2.146003 13 H 3.059856 3.411264 4.016773 2.214547 2.452196 14 C 3.403835 3.210753 4.300852 2.500240 3.300978 15 H 4.321521 4.076898 5.283326 3.484884 4.189302 16 H 3.565606 3.192754 4.298113 2.750073 3.667758 11 12 13 14 15 11 H 0.000000 12 C 2.134945 0.000000 13 H 3.050628 1.075735 0.000000 14 C 2.650553 1.314554 2.068206 0.000000 15 H 3.711776 2.091031 2.411846 1.073335 0.000000 16 H 2.486377 2.091239 3.038770 1.075296 1.825022 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 2.799086 -0.375752 -0.024647 2 1 0 3.405009 -1.231582 0.204348 3 1 0 3.325392 0.537506 -0.236437 4 6 0 1.486868 -0.442990 -0.045180 5 1 0 1.001247 -1.376634 0.176607 6 6 0 0.576476 0.715131 -0.396850 7 1 0 0.232824 0.605405 -1.421796 8 1 0 1.138091 1.642475 -0.330827 9 6 0 -0.667853 0.816169 0.521810 10 1 0 -0.334617 0.923362 1.549699 11 1 0 -1.220066 1.712872 0.259304 12 6 0 -1.577861 -0.387705 0.391779 13 1 0 -1.321167 -1.248937 0.983043 14 6 0 -2.627230 -0.434806 -0.398574 15 1 0 -3.238450 -1.313458 -0.478759 16 1 0 -2.925183 0.408707 -0.995207 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6716605 1.6504899 1.5464858 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 216.2459290997 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= 9.54D-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= 0.999805 -0.019236 -0.004256 0.001678 Ang= -2.27 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=4723071. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.689911049 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.002028060 -0.002424124 -0.000559017 2 1 -0.000193830 -0.000214522 -0.000302177 3 1 0.000285652 -0.000090569 0.000156349 4 6 0.001299620 0.003826839 -0.000250266 5 1 0.000155390 0.000288339 0.001315610 6 6 -0.000918009 -0.001902975 0.000353140 7 1 0.000470879 -0.000183436 -0.000568156 8 1 0.000741988 0.000218660 0.001228950 9 6 0.000354486 0.000410677 -0.001713769 10 1 0.000564610 0.000595215 0.000331821 11 1 0.000173290 -0.000582565 0.000200195 12 6 -0.002140930 -0.002038752 -0.001159473 13 1 -0.000089762 -0.000148176 0.000516887 14 6 0.001091114 0.002345492 0.000235228 15 1 0.000022112 0.000018882 0.000154982 16 1 0.000211450 -0.000118984 0.000059696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826839 RMS 0.001096787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099239 RMS 0.000659494 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.91D-03 DEPred=-1.67D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4980D+00 Trust test= 1.14D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00239 0.00241 0.01248 0.01266 Eigenvalues --- 0.02681 0.02682 0.02692 0.02722 0.03940 Eigenvalues --- 0.04028 0.05333 0.05373 0.09182 0.09574 Eigenvalues --- 0.12776 0.13193 0.15250 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16058 0.20859 0.21998 Eigenvalues --- 0.22016 0.24216 0.27418 0.28522 0.32321 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38067 Eigenvalues --- 0.53958 0.57153 RFO step: Lambda=-1.33255349D-03 EMin= 1.52203597D-03 Quartic linear search produced a step of 0.60936. Iteration 1 RMS(Cart)= 0.13447730 RMS(Int)= 0.03480546 Iteration 2 RMS(Cart)= 0.06024432 RMS(Int)= 0.00200092 Iteration 3 RMS(Cart)= 0.00297630 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00002371 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 0.00011 0.00044 0.00033 0.00078 2.02907 R2 2.03169 -0.00026 0.00249 -0.00207 0.00042 2.03211 R3 2.48329 0.00310 -0.00021 0.00649 0.00628 2.48956 R4 2.03241 -0.00012 0.00517 -0.00292 0.00225 2.03465 R5 2.86200 -0.00145 -0.01218 -0.00173 -0.01391 2.84809 R6 2.05333 -0.00044 0.00324 -0.00266 0.00058 2.05392 R7 2.05254 -0.00081 0.00317 -0.00405 -0.00087 2.05167 R8 2.92908 0.00138 -0.01044 0.01256 0.00212 2.93120 R9 2.05198 -0.00071 0.00226 -0.00318 -0.00092 2.05106 R10 2.05096 -0.00061 0.00292 -0.00318 -0.00026 2.05070 R11 2.86238 -0.00091 -0.01011 -0.00018 -0.01029 2.85209 R12 2.03284 -0.00011 0.00351 -0.00199 0.00152 2.03436 R13 2.48415 0.00258 0.00093 0.00458 0.00551 2.48965 R14 2.02831 0.00003 0.00068 -0.00010 0.00058 2.02889 R15 2.03201 -0.00018 0.00242 -0.00172 0.00070 2.03272 A1 2.02973 -0.00018 -0.01550 0.00521 -0.01030 2.01942 A2 2.12499 0.00018 0.00502 -0.00038 0.00464 2.12963 A3 2.12847 -0.00001 0.01048 -0.00483 0.00565 2.13412 A4 2.08527 -0.00010 0.00358 -0.00222 0.00130 2.08657 A5 2.17093 0.00044 0.01019 -0.00079 0.00934 2.18028 A6 2.02671 -0.00034 -0.01390 0.00355 -0.01040 2.01631 A7 1.90914 0.00004 -0.00004 -0.00059 -0.00069 1.90845 A8 1.90493 0.00020 0.01941 -0.00914 0.01028 1.91521 A9 1.97664 -0.00054 -0.00867 0.00307 -0.00559 1.97105 A10 1.88293 -0.00024 -0.00594 -0.00077 -0.00677 1.87616 A11 1.88783 0.00035 -0.00115 0.00358 0.00239 1.89022 A12 1.90013 0.00021 -0.00374 0.00382 0.00012 1.90025 A13 1.89770 0.00011 0.00061 0.00084 0.00143 1.89913 A14 1.89544 -0.00002 -0.00919 0.00616 -0.00301 1.89243 A15 1.96018 0.00027 -0.00554 0.00590 0.00037 1.96055 A16 1.87920 0.00003 -0.00484 0.00163 -0.00329 1.87591 A17 1.92207 -0.00034 -0.00001 -0.00443 -0.00446 1.91761 A18 1.90733 -0.00006 0.01881 -0.01006 0.00876 1.91609 A19 2.03282 -0.00015 -0.01325 0.00462 -0.00863 2.02420 A20 2.16479 0.00025 0.01111 -0.00273 0.00838 2.17317 A21 2.08548 -0.00010 0.00212 -0.00189 0.00023 2.08570 A22 2.12802 0.00001 0.00618 -0.00242 0.00375 2.13176 A23 2.12549 0.00014 0.00975 -0.00318 0.00655 2.13204 A24 2.02965 -0.00015 -0.01594 0.00569 -0.01027 2.01938 D1 0.00462 -0.00021 0.00185 -0.00552 -0.00367 0.00094 D2 -3.11113 -0.00041 0.01077 -0.03182 -0.02104 -3.13217 D3 -3.13767 -0.00006 0.00097 0.00208 0.00304 -3.13463 D4 0.02976 -0.00027 0.00989 -0.02422 -0.01432 0.01544 D5 1.76243 0.00084 0.10592 0.21452 0.32046 2.08289 D6 -0.29399 0.00100 0.10200 0.22110 0.32306 0.02907 D7 -2.41373 0.00095 0.09857 0.22071 0.31931 -2.09441 D8 -1.35411 0.00063 0.11447 0.18910 0.30358 -1.05053 D9 2.87266 0.00079 0.11055 0.19568 0.30618 -3.10435 D10 0.75292 0.00075 0.10712 0.19529 0.30243 1.05535 D11 1.01976 -0.00013 -0.00367 -0.02415 -0.02784 0.99192 D12 3.05989 -0.00004 -0.01427 -0.01835 -0.03262 3.02727 D13 -1.11183 0.00004 -0.00042 -0.02301 -0.02344 -1.13527 D14 3.13882 -0.00019 -0.01026 -0.02038 -0.03065 3.10817 D15 -1.10424 -0.00010 -0.02086 -0.01458 -0.03543 -1.13966 D16 1.00722 -0.00002 -0.00700 -0.01925 -0.02624 0.98098 D17 -1.10267 -0.00017 -0.02004 -0.01726 -0.03731 -1.13997 D18 0.93746 -0.00008 -0.03064 -0.01146 -0.04209 0.89537 D19 3.04892 0.00000 -0.01679 -0.01612 -0.03291 3.01602 D20 1.46529 -0.00034 -0.05740 -0.06845 -0.12582 1.33947 D21 -1.66184 -0.00034 -0.05537 -0.06884 -0.12421 -1.78605 D22 -0.65240 -0.00043 -0.05438 -0.07041 -0.12477 -0.77717 D23 2.50365 -0.00043 -0.05236 -0.07080 -0.12315 2.38049 D24 -2.71328 -0.00023 -0.05963 -0.06372 -0.12337 -2.83665 D25 0.44276 -0.00022 -0.05760 -0.06411 -0.12175 0.32101 D26 3.12024 -0.00012 0.00353 -0.00863 -0.00512 3.11512 D27 -0.02990 0.00008 -0.00195 0.00409 0.00213 -0.02777 D28 -0.00649 -0.00011 0.00570 -0.00909 -0.00338 -0.00987 D29 3.12656 0.00008 0.00022 0.00364 0.00387 3.13043 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.807480 0.001800 NO RMS Displacement 0.184546 0.001200 NO Predicted change in Energy=-1.371649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.246272 -0.658867 -0.772258 2 1 0 -6.885666 -1.668141 -0.707158 3 1 0 -8.313684 -0.548527 -0.841723 4 6 0 -6.430532 0.375620 -0.773416 5 1 0 -5.368014 0.214123 -0.708303 6 6 0 -6.864902 1.816769 -0.850245 7 1 0 -6.530819 2.341524 0.041013 8 1 0 -7.948914 1.872109 -0.874540 9 6 0 -6.296842 2.553906 -2.091180 10 1 0 -6.597422 2.016921 -2.985237 11 1 0 -6.744241 3.541457 -2.138150 12 6 0 -4.793162 2.675875 -2.047189 13 1 0 -4.240452 1.784783 -2.290913 14 6 0 -4.142536 3.773715 -1.719846 15 1 0 -3.070369 3.811269 -1.677970 16 1 0 -4.651215 4.690268 -1.478519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073736 0.000000 3 H 1.075346 1.819582 0.000000 4 C 1.317420 2.094874 2.098803 0.000000 5 H 2.072210 2.417889 3.045720 1.076693 0.000000 6 C 2.506052 3.487908 2.773746 1.507146 2.197566 7 H 3.189926 4.094275 3.508593 2.130289 2.537603 8 H 2.628689 3.700255 2.448186 2.134289 3.072068 9 C 3.600400 4.481954 3.905622 2.549373 2.872221 10 H 3.532440 4.341937 3.757890 2.759325 3.153721 11 H 4.445269 5.404410 4.568571 3.461709 3.874224 12 C 4.331709 5.004471 4.923819 3.097524 2.860646 13 H 4.160853 4.629052 4.912811 3.014132 2.498605 14 C 5.493531 6.177710 6.070531 4.204486 3.898168 15 H 6.183898 6.747066 6.870188 4.890051 4.377086 16 H 5.987184 6.783593 6.423719 4.720098 4.598142 6 7 8 9 10 6 C 0.000000 7 H 1.086885 0.000000 8 H 1.085696 1.752023 0.000000 9 C 1.551123 2.155481 2.162036 0.000000 10 H 2.160972 3.044338 2.510487 1.085375 0.000000 11 H 2.155877 2.496825 2.415506 1.085186 1.750235 12 C 2.542213 2.737121 3.461202 1.509261 2.137641 13 H 2.994042 3.315663 3.970697 2.204583 2.468052 14 C 3.463686 3.294797 4.338106 2.503370 3.273225 15 H 4.365964 4.133977 5.310937 3.487383 4.167581 16 H 3.681323 3.370236 4.379685 2.765409 3.633828 11 12 13 14 15 11 H 0.000000 12 C 2.136403 0.000000 13 H 3.062384 1.076538 0.000000 14 C 2.645333 1.317468 2.071607 0.000000 15 H 3.712398 2.096058 2.418974 1.073642 0.000000 16 H 2.477022 2.097931 3.044758 1.075668 1.819751 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 2.778738 -0.349571 0.102465 2 1 0 3.394559 -1.213497 0.267710 3 1 0 3.270113 0.600901 0.209806 4 6 0 1.501783 -0.450567 -0.205399 5 1 0 1.052711 -1.424981 -0.295500 6 6 0 0.581383 0.714974 -0.462045 7 1 0 0.192984 0.650776 -1.475131 8 1 0 1.136576 1.644677 -0.383629 9 6 0 -0.619927 0.763665 0.517989 10 1 0 -0.241191 0.793608 1.534700 11 1 0 -1.165693 1.685744 0.346125 12 6 0 -1.545381 -0.416645 0.349844 13 1 0 -1.205016 -1.346628 0.772000 14 6 0 -2.701347 -0.374961 -0.280811 15 1 0 -3.319454 -1.244894 -0.398571 16 1 0 -3.087081 0.532928 -0.709773 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0796096 1.6398376 1.5402466 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 216.2618222786 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= 1.00D-02 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= 0.999714 -0.023422 -0.004637 0.001457 Ang= -2.74 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=4723043. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.691202383 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.000065893 0.000170748 -0.001280053 2 1 0.000824239 0.000410231 -0.000195553 3 1 0.000508175 0.001169147 0.000640407 4 6 0.000338708 -0.002033433 0.000278640 5 1 -0.000730832 -0.000504367 0.000688830 6 6 -0.002331748 0.000324753 0.002010262 7 1 0.000357760 0.000138862 -0.000968186 8 1 0.000481073 -0.000812535 -0.000109500 9 6 -0.001155630 0.001553342 -0.001921352 10 1 -0.000119041 -0.000382033 0.000492383 11 1 0.001078102 0.000159088 0.000297131 12 6 0.001876505 0.000781614 0.000273273 13 1 0.000043315 0.000558212 0.000539361 14 6 -0.000347745 0.000263006 0.000019034 15 1 -0.000040896 -0.000874902 -0.000509012 16 1 -0.000716092 -0.000921734 -0.000255666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331748 RMS 0.000893605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159220 RMS 0.000667114 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.29D-03 DEPred=-1.37D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 1.4270D+00 2.4920D+00 Trust test= 9.41D-01 RLast= 8.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00152 0.00239 0.00267 0.01255 0.01267 Eigenvalues --- 0.02681 0.02687 0.02698 0.02727 0.03955 Eigenvalues --- 0.04017 0.05342 0.05449 0.09165 0.09584 Eigenvalues --- 0.12772 0.13300 0.15871 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16163 0.21014 0.21979 Eigenvalues --- 0.22022 0.24186 0.27554 0.28521 0.32171 Eigenvalues --- 0.37045 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37955 Eigenvalues --- 0.53996 0.59619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.91936281D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37767 -0.37767 Iteration 1 RMS(Cart)= 0.13754606 RMS(Int)= 0.00775291 Iteration 2 RMS(Cart)= 0.01258789 RMS(Int)= 0.00005240 Iteration 3 RMS(Cart)= 0.00005831 RMS(Int)= 0.00001614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 -0.00012 0.00029 -0.00046 -0.00017 2.02890 R2 2.03211 -0.00043 0.00016 -0.00091 -0.00075 2.03136 R3 2.48956 -0.00216 0.00237 -0.00726 -0.00489 2.48468 R4 2.03465 -0.00060 0.00085 -0.00120 -0.00035 2.03431 R5 2.84809 0.00101 -0.00525 0.00421 -0.00105 2.84705 R6 2.05392 -0.00062 0.00022 -0.00135 -0.00113 2.05279 R7 2.05167 -0.00052 -0.00033 -0.00069 -0.00102 2.05065 R8 2.93120 0.00162 0.00080 0.00444 0.00524 2.93644 R9 2.05106 -0.00018 -0.00035 0.00030 -0.00005 2.05101 R10 2.05070 -0.00031 -0.00010 -0.00014 -0.00024 2.05047 R11 2.85209 0.00080 -0.00389 0.00298 -0.00090 2.85119 R12 2.03436 -0.00056 0.00057 -0.00135 -0.00078 2.03358 R13 2.48965 -0.00201 0.00208 -0.00638 -0.00430 2.48536 R14 2.02889 -0.00009 0.00022 -0.00024 -0.00002 2.02887 R15 2.03272 -0.00050 0.00027 -0.00128 -0.00102 2.03170 A1 2.01942 0.00142 -0.00389 0.00974 0.00580 2.02522 A2 2.12963 -0.00042 0.00175 -0.00302 -0.00132 2.12831 A3 2.13412 -0.00100 0.00213 -0.00661 -0.00453 2.12959 A4 2.08657 -0.00012 0.00049 -0.00146 -0.00102 2.08555 A5 2.18028 -0.00105 0.00353 -0.00530 -0.00182 2.17846 A6 2.01631 0.00117 -0.00393 0.00682 0.00285 2.01916 A7 1.90845 0.00055 -0.00026 0.00637 0.00609 1.91455 A8 1.91521 -0.00031 0.00388 -0.00361 0.00025 1.91546 A9 1.97105 -0.00057 -0.00211 -0.00651 -0.00863 1.96242 A10 1.87616 0.00025 -0.00256 0.00805 0.00548 1.88164 A11 1.89022 -0.00028 0.00090 -0.00358 -0.00267 1.88755 A12 1.90025 0.00039 0.00005 0.00001 0.00005 1.90030 A13 1.89913 -0.00078 0.00054 -0.00930 -0.00877 1.89036 A14 1.89243 0.00064 -0.00114 0.00648 0.00535 1.89777 A15 1.96055 0.00027 0.00014 -0.00141 -0.00129 1.95926 A16 1.87591 0.00037 -0.00124 0.00710 0.00587 1.88179 A17 1.91761 0.00029 -0.00168 0.00202 0.00031 1.91792 A18 1.91609 -0.00077 0.00331 -0.00447 -0.00117 1.91492 A19 2.02420 0.00071 -0.00326 0.00320 -0.00006 2.02413 A20 2.17317 -0.00062 0.00317 -0.00220 0.00096 2.17413 A21 2.08570 -0.00009 0.00009 -0.00091 -0.00083 2.08488 A22 2.13176 -0.00059 0.00141 -0.00394 -0.00255 2.12922 A23 2.13204 -0.00081 0.00247 -0.00543 -0.00298 2.12906 A24 2.01938 0.00139 -0.00388 0.00936 0.00547 2.02485 D1 0.00094 -0.00012 -0.00139 -0.00094 -0.00232 -0.00138 D2 -3.13217 -0.00027 -0.00795 -0.00918 -0.01713 3.13389 D3 -3.13463 -0.00049 0.00115 -0.02196 -0.02080 3.12775 D4 0.01544 -0.00064 -0.00541 -0.03019 -0.03561 -0.02017 D5 2.08289 0.00062 0.12103 0.08611 0.20715 2.29004 D6 0.02907 0.00017 0.12201 0.07471 0.19671 0.22578 D7 -2.09441 0.00028 0.12059 0.08173 0.20232 -1.89210 D8 -1.05053 0.00049 0.11465 0.07820 0.19287 -0.85766 D9 -3.10435 0.00004 0.11563 0.06680 0.18243 -2.92192 D10 1.05535 0.00014 0.11422 0.07382 0.18803 1.24339 D11 0.99192 -0.00025 -0.01051 0.04643 0.03592 1.02785 D12 3.02727 0.00011 -0.01232 0.05336 0.04103 3.06830 D13 -1.13527 -0.00025 -0.00885 0.05127 0.04241 -1.09286 D14 3.10817 -0.00011 -0.01157 0.04779 0.03624 -3.13877 D15 -1.13966 0.00025 -0.01338 0.05472 0.04134 -1.09832 D16 0.98098 -0.00011 -0.00991 0.05263 0.04272 1.02370 D17 -1.13997 0.00024 -0.01409 0.05539 0.04131 -1.09867 D18 0.89537 0.00060 -0.01589 0.06232 0.04641 0.94179 D19 3.01602 0.00025 -0.01243 0.06023 0.04779 3.06380 D20 1.33947 -0.00052 -0.04752 -0.08643 -0.13395 1.20552 D21 -1.78605 -0.00058 -0.04691 -0.09293 -0.13985 -1.92590 D22 -0.77717 0.00009 -0.04712 -0.07505 -0.12217 -0.89934 D23 2.38049 0.00003 -0.04651 -0.08156 -0.12807 2.25243 D24 -2.83665 -0.00007 -0.04659 -0.08224 -0.12883 -2.96548 D25 0.32101 -0.00013 -0.04598 -0.08875 -0.13473 0.18629 D26 3.11512 0.00025 -0.00193 0.01679 0.01485 3.12997 D27 -0.02777 0.00005 0.00081 0.00321 0.00402 -0.02375 D28 -0.00987 0.00018 -0.00128 0.01003 0.00876 -0.00111 D29 3.13043 -0.00001 0.00146 -0.00354 -0.00208 3.12835 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.559185 0.001800 NO RMS Displacement 0.139598 0.001200 NO Predicted change in Energy=-3.358933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.200627 -0.649992 -0.903477 2 1 0 -6.825867 -1.654239 -0.842151 3 1 0 -8.244943 -0.549552 -1.137630 4 6 0 -6.430301 0.394170 -0.691080 5 1 0 -5.392387 0.246134 -0.446762 6 6 0 -6.884708 1.828473 -0.769222 7 1 0 -6.555692 2.365483 0.115873 8 1 0 -7.968741 1.868600 -0.797958 9 6 0 -6.321134 2.561991 -2.017794 10 1 0 -6.650782 2.029113 -2.903995 11 1 0 -6.742920 3.561026 -2.054982 12 6 0 -4.814787 2.645772 -1.999869 13 1 0 -4.289426 1.716093 -2.133042 14 6 0 -4.131161 3.755603 -1.824754 15 1 0 -3.057698 3.766007 -1.808954 16 1 0 -4.613868 4.708124 -1.699836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073647 0.000000 3 H 1.074947 1.822475 0.000000 4 C 1.314834 2.091715 2.093548 0.000000 5 H 2.069145 2.413009 3.040969 1.076509 0.000000 6 C 2.502123 3.483973 2.764230 1.506592 2.198818 7 H 3.247785 4.141132 3.594756 2.133770 2.482233 8 H 2.635230 3.703850 2.457463 2.133581 3.064855 9 C 3.511701 4.406074 3.762636 2.543922 2.948544 10 H 3.388511 4.224800 3.508690 2.760190 3.286422 11 H 4.389548 5.355075 4.471516 3.462216 3.924133 12 C 4.213830 4.886189 4.766500 3.064723 2.916167 13 H 3.947819 4.411243 4.665844 2.900014 2.494162 14 C 5.447903 6.123181 5.994139 4.227351 3.975668 15 H 6.122483 6.671796 6.781020 4.898304 4.438000 16 H 6.002909 6.790303 6.414354 4.788237 4.699536 6 7 8 9 10 6 C 0.000000 7 H 1.086289 0.000000 8 H 1.085156 1.754619 0.000000 9 C 1.553897 2.155496 2.164116 0.000000 10 H 2.156904 3.040032 2.489614 1.085348 0.000000 11 H 2.162179 2.485354 2.438658 1.085060 1.753873 12 C 2.543038 2.754210 3.463526 1.508782 2.137426 13 H 2.933960 3.258111 3.917023 2.203784 2.503667 14 C 3.522783 3.402472 4.397967 2.501591 3.239448 15 H 4.413738 4.231121 5.361027 3.484722 4.138378 16 H 3.783536 3.543366 4.486809 2.760750 3.574370 11 12 13 14 15 11 H 0.000000 12 C 2.135047 0.000000 13 H 3.070750 1.076124 0.000000 14 C 2.629097 1.315194 2.068742 0.000000 15 H 3.699109 2.092543 2.413366 1.073630 0.000000 16 H 2.444346 2.093725 3.040589 1.075130 1.822404 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 2.713201 -0.380114 0.207918 2 1 0 3.317070 -1.259622 0.328449 3 1 0 3.159222 0.545441 0.524025 4 6 0 1.505120 -0.431152 -0.308534 5 1 0 1.102933 -1.378768 -0.623401 6 6 0 0.599860 0.758076 -0.498433 7 1 0 0.202517 0.757972 -1.509444 8 1 0 1.165336 1.674465 -0.364145 9 6 0 -0.597366 0.756286 0.492143 10 1 0 -0.203220 0.759291 1.503390 11 1 0 -1.165076 1.670656 0.354338 12 6 0 -1.499314 -0.437269 0.296337 13 1 0 -1.085411 -1.391249 0.573193 14 6 0 -2.720215 -0.378333 -0.189116 15 1 0 -3.323062 -1.256921 -0.320795 16 1 0 -3.178029 0.553770 -0.467497 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8186352 1.6685821 1.5607698 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 216.6927392087 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= 9.97D-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= 0.999873 -0.015919 -0.000815 0.000416 Ang= -1.83 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=4722981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.691485532 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.001894461 -0.001877484 0.000190897 2 1 0.000319849 0.000236703 -0.000209988 3 1 0.000119731 0.000430827 -0.000211168 4 6 0.002677821 -0.000076106 0.000801174 5 1 -0.000496385 -0.000338817 -0.000312347 6 6 -0.001101659 0.001882110 0.001328705 7 1 -0.000316237 -0.000323724 -0.000431604 8 1 0.000340323 -0.000295045 -0.000285058 9 6 -0.000795111 0.000190130 -0.000662645 10 1 0.000194681 -0.000173898 0.000000612 11 1 0.000581642 -0.000075028 0.000029503 12 6 0.000069702 -0.001243230 -0.000286950 13 1 -0.000259857 0.000239747 0.000002766 14 6 0.000929154 0.002251350 -0.000340421 15 1 -0.000092598 -0.000430054 0.000098500 16 1 -0.000276597 -0.000397481 0.000288024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677821 RMS 0.000828123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850443 RMS 0.000499887 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.36D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.4000D+00 1.7761D+00 Trust test= 8.43D-01 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.00239 0.00273 0.01253 0.01261 Eigenvalues --- 0.02660 0.02682 0.02708 0.02823 0.03988 Eigenvalues --- 0.04091 0.05361 0.05415 0.09099 0.09555 Eigenvalues --- 0.12720 0.13187 0.15084 0.15987 0.16000 Eigenvalues --- 0.16002 0.16017 0.16066 0.20911 0.21864 Eigenvalues --- 0.22030 0.24302 0.27534 0.28610 0.32008 Eigenvalues --- 0.36932 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37257 0.37850 Eigenvalues --- 0.54030 0.61521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.52085373D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86194 0.14369 -0.00563 Iteration 1 RMS(Cart)= 0.02177534 RMS(Int)= 0.00013897 Iteration 2 RMS(Cart)= 0.00020116 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02890 -0.00012 0.00003 -0.00049 -0.00046 2.02844 R2 2.03136 -0.00003 0.00011 -0.00028 -0.00017 2.03118 R3 2.48468 0.00185 0.00071 0.00284 0.00355 2.48822 R4 2.03431 -0.00050 0.00006 -0.00132 -0.00126 2.03304 R5 2.84705 0.00178 0.00007 0.00675 0.00681 2.85386 R6 2.05279 -0.00061 0.00016 -0.00207 -0.00191 2.05088 R7 2.05065 -0.00034 0.00014 -0.00127 -0.00114 2.04951 R8 2.93644 0.00100 -0.00071 0.00276 0.00205 2.93849 R9 2.05101 0.00003 0.00000 -0.00028 -0.00027 2.05074 R10 2.05047 -0.00030 0.00003 -0.00106 -0.00103 2.04943 R11 2.85119 0.00039 0.00007 0.00232 0.00239 2.85357 R12 2.03358 -0.00033 0.00012 -0.00106 -0.00094 2.03264 R13 2.48536 0.00150 0.00062 0.00253 0.00315 2.48851 R14 2.02887 -0.00010 0.00001 -0.00036 -0.00036 2.02851 R15 2.03170 -0.00019 0.00014 -0.00075 -0.00061 2.03109 A1 2.02522 0.00051 -0.00086 0.00514 0.00427 2.02949 A2 2.12831 -0.00015 0.00021 -0.00175 -0.00156 2.12675 A3 2.12959 -0.00036 0.00066 -0.00329 -0.00265 2.12694 A4 2.08555 0.00015 0.00015 0.00004 0.00018 2.08574 A5 2.17846 -0.00114 0.00030 -0.00656 -0.00625 2.17221 A6 2.01916 0.00099 -0.00045 0.00648 0.00603 2.02519 A7 1.91455 0.00005 -0.00085 0.00418 0.00334 1.91789 A8 1.91546 -0.00034 0.00002 -0.00427 -0.00425 1.91121 A9 1.96242 0.00030 0.00116 -0.00184 -0.00069 1.96173 A10 1.88164 0.00011 -0.00079 0.00268 0.00189 1.88353 A11 1.88755 0.00005 0.00038 0.00249 0.00286 1.89041 A12 1.90030 -0.00017 -0.00001 -0.00299 -0.00301 1.89730 A13 1.89036 -0.00021 0.00122 -0.00076 0.00046 1.89082 A14 1.89777 -0.00002 -0.00076 0.00116 0.00041 1.89818 A15 1.95926 0.00089 0.00018 0.00179 0.00197 1.96123 A16 1.88179 0.00024 -0.00083 0.00311 0.00228 1.88407 A17 1.91792 -0.00025 -0.00007 0.00001 -0.00005 1.91787 A18 1.91492 -0.00067 0.00021 -0.00518 -0.00497 1.90996 A19 2.02413 0.00006 -0.00004 0.00122 0.00118 2.02532 A20 2.17413 -0.00034 -0.00009 -0.00261 -0.00270 2.17144 A21 2.08488 0.00028 0.00012 0.00141 0.00153 2.08640 A22 2.12922 -0.00028 0.00037 -0.00258 -0.00222 2.12699 A23 2.12906 -0.00026 0.00045 -0.00256 -0.00213 2.12693 A24 2.02485 0.00055 -0.00081 0.00525 0.00442 2.02926 D1 -0.00138 -0.00019 0.00030 -0.00434 -0.00404 -0.00543 D2 3.13389 -0.00029 0.00225 -0.01186 -0.00961 3.12428 D3 3.12775 0.00026 0.00289 0.00585 0.00874 3.13648 D4 -0.02017 0.00016 0.00484 -0.00167 0.00317 -0.01700 D5 2.29004 -0.00010 -0.02680 0.01490 -0.01190 2.27813 D6 0.22578 -0.00006 -0.02534 0.01167 -0.01366 0.21213 D7 -1.89210 0.00020 -0.02614 0.01972 -0.00642 -1.89852 D8 -0.85766 -0.00020 -0.02492 0.00762 -0.01731 -0.87497 D9 -2.92192 -0.00016 -0.02346 0.00440 -0.01907 -2.94098 D10 1.24339 0.00010 -0.02426 0.01244 -0.01183 1.23156 D11 1.02785 -0.00028 -0.00512 -0.01794 -0.02306 1.00479 D12 3.06830 -0.00011 -0.00585 -0.01403 -0.01987 3.04843 D13 -1.09286 -0.00039 -0.00599 -0.01859 -0.02457 -1.11744 D14 -3.13877 0.00001 -0.00518 -0.01217 -0.01734 3.12707 D15 -1.09832 0.00017 -0.00591 -0.00825 -0.01416 -1.11248 D16 1.02370 -0.00010 -0.00605 -0.01281 -0.01886 1.00484 D17 -1.09867 0.00008 -0.00591 -0.00924 -0.01515 -1.11382 D18 0.94179 0.00024 -0.00664 -0.00532 -0.01197 0.92982 D19 3.06380 -0.00004 -0.00678 -0.00988 -0.01667 3.04714 D20 1.20552 0.00008 0.01779 -0.00071 0.01708 1.22260 D21 -1.92590 0.00006 0.01861 -0.00338 0.01523 -1.91066 D22 -0.89934 -0.00007 0.01617 -0.00094 0.01522 -0.88412 D23 2.25243 -0.00009 0.01699 -0.00361 0.01337 2.26580 D24 -2.96548 0.00018 0.01709 -0.00163 0.01546 -2.95002 D25 0.18629 0.00016 0.01792 -0.00430 0.01362 0.19990 D26 3.12997 -0.00013 -0.00208 0.00011 -0.00197 3.12800 D27 -0.02375 0.00031 -0.00054 0.01090 0.01036 -0.01339 D28 -0.00111 -0.00015 -0.00123 -0.00265 -0.00388 -0.00499 D29 3.12835 0.00029 0.00031 0.00814 0.00845 3.13680 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.058582 0.001800 NO RMS Displacement 0.021787 0.001200 NO Predicted change in Energy=-4.855853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.220286 -0.650497 -0.892057 2 1 0 -6.856867 -1.659274 -0.842141 3 1 0 -8.265081 -0.531498 -1.114668 4 6 0 -6.430015 0.383522 -0.692048 5 1 0 -5.390712 0.220362 -0.466972 6 6 0 -6.873176 1.825183 -0.768986 7 1 0 -6.539302 2.361626 0.113389 8 1 0 -7.956447 1.870027 -0.796770 9 6 0 -6.311600 2.551528 -2.023983 10 1 0 -6.632914 2.006950 -2.905945 11 1 0 -6.739512 3.546921 -2.071469 12 6 0 -4.805093 2.652782 -2.003344 13 1 0 -4.267919 1.731156 -2.141246 14 6 0 -4.136863 3.772914 -1.821956 15 1 0 -3.063843 3.795920 -1.802574 16 1 0 -4.635411 4.715181 -1.684862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073404 0.000000 3 H 1.074855 1.824614 0.000000 4 C 1.316711 2.092306 2.093642 0.000000 5 H 2.070371 2.413171 3.040856 1.075840 0.000000 6 C 2.502924 3.485264 2.758776 1.510198 2.205530 7 H 3.247699 4.145060 3.585611 2.138590 2.498217 8 H 2.627557 3.696904 2.442056 2.133227 3.068087 9 C 3.515670 4.407372 3.761382 2.547219 2.950704 10 H 3.385672 4.213151 3.509468 2.752821 3.268570 11 H 4.386397 5.350653 4.458289 3.464922 3.931878 12 C 4.240256 4.914468 4.785489 3.083733 2.935993 13 H 3.993647 4.459298 4.706461 2.931032 2.519197 14 C 5.471634 6.153627 6.005865 4.245376 4.003591 15 H 6.154323 6.713316 6.800930 4.920248 4.470209 16 H 6.008380 6.802847 6.405254 4.792657 4.717747 6 7 8 9 10 6 C 0.000000 7 H 1.085278 0.000000 8 H 1.084554 1.754525 0.000000 9 C 1.554979 2.157839 2.162410 0.000000 10 H 2.158091 3.041534 2.493813 1.085203 0.000000 11 H 2.163032 2.493714 2.432645 1.084514 1.754772 12 C 2.546670 2.751874 3.464038 1.510047 2.138391 13 H 2.946066 3.261909 3.928376 2.205310 2.500806 14 C 3.519916 3.392493 4.388759 2.502415 3.244061 15 H 4.411703 4.219826 5.353343 3.485033 4.141994 16 H 3.768091 3.521041 4.462386 2.757899 3.579885 11 12 13 14 15 11 H 0.000000 12 C 2.132159 0.000000 13 H 3.067677 1.075624 0.000000 14 C 2.624331 1.316864 2.070724 0.000000 15 H 3.693893 2.092612 2.414073 1.073442 0.000000 16 H 2.437527 2.093732 3.041011 1.074808 1.824479 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 2.727424 -0.364194 0.200348 2 1 0 3.338314 -1.236370 0.335692 3 1 0 3.161870 0.572275 0.499676 4 6 0 1.513335 -0.437594 -0.303962 5 1 0 1.117631 -1.394631 -0.595392 6 6 0 0.596463 0.746312 -0.499946 7 1 0 0.196292 0.740323 -1.508735 8 1 0 1.158136 1.664840 -0.369226 9 6 0 -0.595578 0.744261 0.498550 10 1 0 -0.195846 0.735287 1.507411 11 1 0 -1.159291 1.661875 0.370559 12 6 0 -1.511028 -0.439827 0.298228 13 1 0 -1.111430 -1.398384 0.578332 14 6 0 -2.729970 -0.363260 -0.194161 15 1 0 -3.341857 -1.234615 -0.330580 16 1 0 -3.167698 0.575204 -0.482074 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9489827 1.6546791 1.5523516 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 216.4369171979 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= 1.00D-02 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 0.000262 -0.000107 0.000055 Ang= 0.03 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=4722981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.691526580 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000197498 0.000385309 -0.000249402 2 1 -0.000020917 -0.000020187 0.000127595 3 1 0.000028397 0.000024867 0.000152055 4 6 -0.000089994 -0.000158054 -0.000120944 5 1 -0.000089356 0.000052672 0.000010017 6 6 -0.000154254 -0.000096087 0.000151106 7 1 -0.000008791 -0.000053281 -0.000050406 8 1 -0.000076666 -0.000197581 0.000043305 9 6 0.000311015 0.000060349 0.000077005 10 1 0.000012620 -0.000017328 0.000022153 11 1 -0.000014811 0.000080958 -0.000015360 12 6 0.000168305 0.000559235 -0.000158124 13 1 0.000030078 -0.000035417 -0.000027334 14 6 -0.000258294 -0.000540326 0.000282439 15 1 -0.000004436 -0.000025085 -0.000040838 16 1 -0.000030394 -0.000020043 -0.000203267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559235 RMS 0.000172280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641454 RMS 0.000124012 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.10D-05 DEPred=-4.86D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 2.9871D+00 2.3770D-01 Trust test= 8.45D-01 RLast= 7.92D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00239 0.00290 0.01254 0.01275 Eigenvalues --- 0.02681 0.02685 0.02716 0.03040 0.03945 Eigenvalues --- 0.04262 0.05317 0.05370 0.09157 0.09508 Eigenvalues --- 0.12750 0.12931 0.14523 0.15964 0.16001 Eigenvalues --- 0.16001 0.16035 0.16075 0.20405 0.21594 Eigenvalues --- 0.22003 0.24410 0.28025 0.28793 0.31776 Eigenvalues --- 0.36794 0.37214 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37305 0.37763 Eigenvalues --- 0.53969 0.64035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.19645286D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85672 0.16709 -0.08528 0.06147 Iteration 1 RMS(Cart)= 0.00749674 RMS(Int)= 0.00002541 Iteration 2 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00002 0.00001 0.00001 0.00002 2.02846 R2 2.03118 -0.00006 -0.00002 -0.00010 -0.00011 2.03107 R3 2.48822 -0.00043 -0.00101 0.00071 -0.00030 2.48793 R4 2.03304 -0.00009 0.00003 -0.00036 -0.00032 2.03272 R5 2.85386 -0.00027 -0.00015 -0.00011 -0.00026 2.85360 R6 2.05088 -0.00007 0.00021 -0.00045 -0.00024 2.05064 R7 2.04951 0.00007 0.00019 -0.00006 0.00013 2.04964 R8 2.93849 0.00016 -0.00030 0.00091 0.00061 2.93909 R9 2.05074 -0.00001 0.00009 -0.00011 -0.00001 2.05072 R10 2.04943 0.00008 0.00016 -0.00002 0.00014 2.04957 R11 2.85357 -0.00010 0.00027 -0.00041 -0.00014 2.85343 R12 2.03264 0.00005 0.00002 0.00004 0.00006 2.03270 R13 2.48851 -0.00064 -0.00089 0.00019 -0.00071 2.48781 R14 2.02851 -0.00001 0.00001 -0.00005 -0.00003 2.02848 R15 2.03109 -0.00003 0.00002 -0.00009 -0.00007 2.03102 A1 2.02949 0.00002 0.00016 0.00002 0.00018 2.02967 A2 2.12675 0.00002 -0.00009 0.00019 0.00009 2.12685 A3 2.12694 -0.00005 -0.00008 -0.00021 -0.00029 2.12666 A4 2.08574 0.00011 -0.00013 0.00065 0.00052 2.08626 A5 2.17221 -0.00015 0.00028 -0.00118 -0.00089 2.17131 A6 2.02519 0.00003 -0.00016 0.00055 0.00040 2.02558 A7 1.91789 0.00004 -0.00029 -0.00010 -0.00039 1.91750 A8 1.91121 -0.00008 -0.00002 -0.00122 -0.00124 1.90997 A9 1.96173 -0.00017 0.00024 -0.00054 -0.00031 1.96142 A10 1.88353 -0.00001 0.00028 0.00012 0.00039 1.88393 A11 1.89041 0.00002 -0.00062 0.00085 0.00023 1.89064 A12 1.89730 0.00021 0.00042 0.00095 0.00137 1.89867 A13 1.89082 -0.00004 -0.00036 0.00012 -0.00024 1.89059 A14 1.89818 0.00003 0.00025 0.00022 0.00048 1.89866 A15 1.96123 0.00002 -0.00034 0.00081 0.00048 1.96171 A16 1.88407 0.00001 0.00001 0.00001 0.00003 1.88409 A17 1.91787 -0.00004 0.00029 -0.00105 -0.00076 1.91711 A18 1.90996 0.00001 0.00015 -0.00013 0.00001 1.90997 A19 2.02532 -0.00001 0.00036 -0.00035 0.00001 2.02532 A20 2.17144 0.00003 -0.00011 0.00005 -0.00005 2.17138 A21 2.08640 -0.00002 -0.00025 0.00028 0.00003 2.08643 A22 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A23 2.12693 -0.00005 -0.00017 -0.00015 -0.00032 2.12661 A24 2.02926 0.00006 0.00013 0.00026 0.00039 2.02965 D1 -0.00543 0.00009 0.00075 0.00093 0.00168 -0.00374 D2 3.12428 0.00013 0.00226 0.00252 0.00479 3.12907 D3 3.13648 -0.00015 -0.00193 -0.00185 -0.00379 3.13270 D4 -0.01700 -0.00010 -0.00042 -0.00026 -0.00068 -0.01768 D5 2.27813 -0.00004 -0.01306 -0.00178 -0.01484 2.26330 D6 0.21213 0.00000 -0.01322 -0.00113 -0.01434 0.19778 D7 -1.89852 -0.00010 -0.01389 -0.00113 -0.01502 -1.91353 D8 -0.87497 0.00001 -0.01159 -0.00024 -0.01183 -0.88680 D9 -2.94098 0.00004 -0.01174 0.00041 -0.01133 -2.95232 D10 1.23156 -0.00006 -0.01242 0.00041 -0.01201 1.21955 D11 1.00479 0.00000 0.00587 -0.00065 0.00522 1.01001 D12 3.04843 0.00001 0.00583 -0.00044 0.00538 3.05381 D13 -1.11744 0.00006 0.00597 0.00007 0.00604 -1.11140 D14 3.12707 -0.00005 0.00523 -0.00054 0.00470 3.13176 D15 -1.11248 -0.00005 0.00519 -0.00033 0.00486 -1.10762 D16 1.00484 0.00001 0.00533 0.00018 0.00551 1.01036 D17 -1.11382 0.00006 0.00545 0.00059 0.00604 -1.10778 D18 0.92982 0.00007 0.00541 0.00079 0.00620 0.93602 D19 3.04714 0.00012 0.00555 0.00131 0.00686 3.05399 D20 1.22260 -0.00006 0.00210 -0.00240 -0.00030 1.22230 D21 -1.91066 -0.00003 0.00212 -0.00031 0.00181 -1.90886 D22 -0.88412 -0.00001 0.00258 -0.00236 0.00022 -0.88390 D23 2.26580 0.00002 0.00260 -0.00028 0.00232 2.26812 D24 -2.95002 0.00000 0.00230 -0.00167 0.00063 -2.94939 D25 0.19990 0.00003 0.00233 0.00041 0.00274 0.20264 D26 3.12800 0.00002 0.00095 -0.00189 -0.00094 3.12706 D27 -0.01339 -0.00019 -0.00152 -0.00420 -0.00572 -0.01911 D28 -0.00499 0.00005 0.00097 0.00026 0.00123 -0.00376 D29 3.13680 -0.00016 -0.00150 -0.00205 -0.00354 3.13326 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.032104 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-4.276073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.219130 -0.651304 -0.886881 2 1 0 -6.854640 -1.659573 -0.834296 3 1 0 -8.266512 -0.534096 -1.097679 4 6 0 -6.428364 0.384232 -0.698024 5 1 0 -5.387098 0.223666 -0.481121 6 6 0 -6.875722 1.824516 -0.773805 7 1 0 -6.546220 2.359992 0.110644 8 1 0 -7.959166 1.864727 -0.804438 9 6 0 -6.311826 2.554683 -2.025939 10 1 0 -6.633030 2.013422 -2.909972 11 1 0 -6.738081 3.550992 -2.070738 12 6 0 -4.805230 2.653321 -2.004577 13 1 0 -4.269550 1.731249 -2.145536 14 6 0 -4.135417 3.771037 -1.816940 15 1 0 -3.062392 3.791991 -1.796473 16 1 0 -4.632665 4.713948 -1.679858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073417 0.000000 3 H 1.074795 1.824678 0.000000 4 C 1.316553 2.092229 2.093285 0.000000 5 H 2.070400 2.413504 3.040621 1.075669 0.000000 6 C 2.502078 3.484677 2.757216 1.510062 2.205535 7 H 3.242802 4.140644 3.577037 2.138097 2.501526 8 H 2.623902 3.693448 2.436146 2.132262 3.068085 9 C 3.521222 4.413005 3.771342 2.547115 2.945373 10 H 3.396641 4.224740 3.527395 2.754788 3.264183 11 H 4.392290 5.356525 4.468880 3.465347 3.927229 12 C 4.242251 4.916369 4.791927 3.080650 2.926210 13 H 3.995095 4.460909 4.712271 2.927493 2.508385 14 C 5.470958 6.152340 6.009780 4.240285 3.991861 15 H 6.152129 6.710177 6.803397 4.914181 4.457281 16 H 6.008705 6.802494 6.409817 4.789047 4.708372 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 H 1.084622 1.754730 0.000000 9 C 1.555301 2.158201 2.163754 0.000000 10 H 2.158192 3.041671 2.492793 1.085196 0.000000 11 H 2.163723 2.492733 2.436812 1.084588 1.754842 12 C 2.547283 2.755221 3.465476 1.509973 2.137770 13 H 2.946604 3.266326 3.928056 2.205275 2.500004 14 C 3.519424 3.393906 4.390926 2.501990 3.243763 15 H 4.411156 4.221939 5.355079 3.484596 4.141575 16 H 3.768429 3.522599 4.466546 2.757133 3.578754 11 12 13 14 15 11 H 0.000000 12 C 2.132159 0.000000 13 H 3.067687 1.075657 0.000000 14 C 2.624250 1.316490 2.070435 0.000000 15 H 3.693777 2.092215 2.413656 1.073425 0.000000 16 H 2.436807 2.093181 3.040593 1.074769 1.824654 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 2.728913 -0.365523 0.195796 2 1 0 3.339376 -1.238125 0.330426 3 1 0 3.169159 0.572260 0.482029 4 6 0 1.510633 -0.439134 -0.297853 5 1 0 1.109714 -1.396653 -0.579783 6 6 0 0.597568 0.747000 -0.497065 7 1 0 0.201056 0.741555 -1.507167 8 1 0 1.162417 1.663437 -0.364802 9 6 0 -0.598072 0.747615 0.497625 10 1 0 -0.201491 0.742935 1.507749 11 1 0 -1.162718 1.664003 0.364444 12 6 0 -1.511429 -0.438462 0.300096 13 1 0 -1.111448 -1.395262 0.585734 14 6 0 -2.727846 -0.365921 -0.198113 15 1 0 -3.337927 -1.238764 -0.332981 16 1 0 -3.166747 0.571169 -0.488556 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9453253 1.6555549 1.5519554 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 216.4512124181 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= 1.00D-02 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 0.000885 0.000106 0.000023 Ang= 0.10 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=4722981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.691529987 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000110121 0.000138260 0.000114416 2 1 -0.000002076 -0.000015739 -0.000044656 3 1 0.000029437 -0.000005415 -0.000038485 4 6 -0.000221101 -0.000058203 0.000017266 5 1 0.000005581 0.000024828 -0.000019252 6 6 0.000068152 -0.000138944 -0.000084470 7 1 0.000050366 0.000038873 0.000018918 8 1 0.000006538 0.000011340 -0.000022581 9 6 0.000079817 0.000008019 -0.000064746 10 1 -0.000065580 -0.000018175 0.000009661 11 1 -0.000031231 0.000009160 0.000010467 12 6 -0.000027986 0.000100661 0.000182128 13 1 0.000015486 -0.000001227 -0.000011987 14 6 -0.000026681 -0.000106152 -0.000102647 15 1 0.000005264 0.000014987 -0.000009855 16 1 0.000003892 -0.000002272 0.000045823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221101 RMS 0.000068419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179174 RMS 0.000039253 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 4 5 6 7 DE= -3.41D-06 DEPred=-4.28D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 2.9871D+00 1.1493D-01 Trust test= 7.97D-01 RLast= 3.83D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00241 0.00286 0.01257 0.01325 Eigenvalues --- 0.02679 0.02685 0.02723 0.03476 0.03962 Eigenvalues --- 0.04373 0.05332 0.05375 0.09114 0.09779 Eigenvalues --- 0.12823 0.12946 0.14815 0.15933 0.16001 Eigenvalues --- 0.16001 0.16031 0.16069 0.20797 0.21680 Eigenvalues --- 0.22160 0.24590 0.27877 0.28758 0.31945 Eigenvalues --- 0.36852 0.37163 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37263 0.37285 0.37743 Eigenvalues --- 0.54126 0.62437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.36143896D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66800 0.27787 0.06526 -0.02770 0.01658 Iteration 1 RMS(Cart)= 0.00165221 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02846 0.00001 0.00000 0.00003 0.00003 2.02849 R2 2.03107 -0.00002 0.00003 -0.00006 -0.00003 2.03104 R3 2.48793 -0.00018 -0.00025 -0.00002 -0.00027 2.48765 R4 2.03272 0.00000 0.00013 -0.00012 0.00001 2.03273 R5 2.85360 -0.00010 -0.00006 -0.00029 -0.00035 2.85325 R6 2.05064 0.00005 0.00016 -0.00005 0.00011 2.05075 R7 2.04964 -0.00001 0.00002 -0.00001 0.00001 2.04965 R8 2.93909 -0.00006 -0.00029 0.00016 -0.00013 2.93896 R9 2.05072 0.00002 0.00003 0.00002 0.00005 2.05078 R10 2.04957 0.00002 0.00001 0.00005 0.00006 2.04963 R11 2.85343 -0.00003 0.00008 -0.00023 -0.00015 2.85329 R12 2.03270 0.00001 0.00000 0.00004 0.00004 2.03273 R13 2.48781 -0.00010 -0.00008 -0.00010 -0.00018 2.48763 R14 2.02848 0.00001 0.00002 0.00000 0.00002 2.02850 R15 2.03102 0.00000 0.00003 -0.00002 0.00001 2.03103 A1 2.02967 -0.00001 -0.00006 -0.00008 -0.00014 2.02954 A2 2.12685 0.00002 -0.00004 0.00016 0.00012 2.12697 A3 2.12666 -0.00001 0.00009 -0.00007 0.00002 2.12668 A4 2.08626 -0.00001 -0.00022 0.00023 0.00002 2.08628 A5 2.17131 0.00006 0.00046 -0.00020 0.00027 2.17158 A6 2.02558 -0.00006 -0.00025 -0.00004 -0.00029 2.02529 A7 1.91750 -0.00001 0.00003 -0.00006 -0.00003 1.91747 A8 1.90997 0.00000 0.00047 -0.00033 0.00014 1.91011 A9 1.96142 0.00006 0.00014 0.00000 0.00013 1.96155 A10 1.88393 0.00002 -0.00006 0.00018 0.00012 1.88405 A11 1.89064 -0.00004 -0.00030 0.00006 -0.00024 1.89040 A12 1.89867 -0.00004 -0.00029 0.00017 -0.00013 1.89854 A13 1.89059 -0.00003 -0.00007 -0.00016 -0.00023 1.89036 A14 1.89866 0.00000 -0.00007 -0.00008 -0.00015 1.89851 A15 1.96171 -0.00006 -0.00029 0.00012 -0.00017 1.96154 A16 1.88409 -0.00001 -0.00001 -0.00002 -0.00004 1.88406 A17 1.91711 0.00007 0.00033 0.00005 0.00039 1.91750 A18 1.90997 0.00003 0.00011 0.00009 0.00020 1.91017 A19 2.02532 -0.00001 0.00008 -0.00017 -0.00009 2.02523 A20 2.17138 0.00004 0.00004 0.00019 0.00022 2.17160 A21 2.08643 -0.00003 -0.00010 -0.00001 -0.00012 2.08631 A22 2.12691 0.00001 0.00006 0.00003 0.00009 2.12700 A23 2.12661 0.00000 0.00008 -0.00004 0.00004 2.12666 A24 2.02965 -0.00001 -0.00014 0.00000 -0.00013 2.02952 D1 -0.00374 -0.00003 -0.00030 0.00004 -0.00027 -0.00401 D2 3.12907 -0.00005 -0.00091 -0.00058 -0.00149 3.12758 D3 3.13270 0.00005 0.00050 0.00090 0.00141 3.13410 D4 -0.01768 0.00003 -0.00010 0.00029 0.00018 -0.01749 D5 2.26330 0.00003 0.00256 0.00039 0.00295 2.26625 D6 0.19778 0.00001 0.00233 0.00040 0.00273 0.20052 D7 -1.91353 0.00002 0.00229 0.00042 0.00271 -1.91082 D8 -0.88680 0.00001 0.00198 -0.00020 0.00177 -0.88503 D9 -2.95232 -0.00001 0.00175 -0.00020 0.00155 -2.95076 D10 1.21955 -0.00001 0.00171 -0.00017 0.00153 1.22108 D11 1.01001 0.00002 0.00038 0.00041 0.00079 1.01080 D12 3.05381 0.00000 0.00029 0.00025 0.00054 3.05435 D13 -1.11140 -0.00001 0.00018 0.00038 0.00057 -1.11083 D14 3.13176 0.00002 0.00029 0.00038 0.00067 3.13244 D15 -1.10762 0.00000 0.00020 0.00022 0.00042 -1.10720 D16 1.01036 -0.00001 0.00010 0.00035 0.00045 1.01081 D17 -1.10778 0.00001 -0.00011 0.00072 0.00062 -1.10717 D18 0.93602 -0.00002 -0.00020 0.00056 0.00036 0.93638 D19 3.05399 -0.00002 -0.00030 0.00069 0.00040 3.05439 D20 1.22230 0.00001 -0.00023 0.00071 0.00048 1.22278 D21 -1.90886 -0.00002 -0.00092 -0.00005 -0.00097 -1.90983 D22 -0.88390 0.00004 -0.00019 0.00081 0.00062 -0.88329 D23 2.26812 0.00001 -0.00088 0.00004 -0.00084 2.26729 D24 -2.94939 -0.00001 -0.00044 0.00075 0.00031 -2.94907 D25 0.20264 -0.00003 -0.00113 -0.00001 -0.00114 0.20150 D26 3.12706 0.00002 0.00067 0.00039 0.00106 3.12812 D27 -0.01911 0.00005 0.00135 0.00027 0.00162 -0.01749 D28 -0.00376 0.00000 -0.00005 -0.00040 -0.00044 -0.00420 D29 3.13326 0.00002 0.00063 -0.00051 0.00012 3.13338 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007313 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-4.175519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.218203 -0.650946 -0.887781 2 1 0 -6.853153 -1.659062 -0.835826 3 1 0 -8.265024 -0.534261 -1.101549 4 6 0 -6.428590 0.384847 -0.696531 5 1 0 -5.387582 0.224819 -0.477963 6 6 0 -6.876079 1.824855 -0.773052 7 1 0 -6.546515 2.360867 0.111121 8 1 0 -7.959526 1.865057 -0.803818 9 6 0 -6.312253 2.554631 -2.025359 10 1 0 -6.634073 2.013248 -2.909127 11 1 0 -6.738386 3.551027 -2.070132 12 6 0 -4.805701 2.652763 -2.004071 13 1 0 -4.270407 1.730497 -2.145373 14 6 0 -4.135301 3.770232 -1.817718 15 1 0 -3.062243 3.790849 -1.798224 16 1 0 -4.632004 4.713379 -1.680230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074778 1.824600 0.000000 4 C 1.316409 2.092181 2.093153 0.000000 5 H 2.070287 2.413498 3.040515 1.075676 0.000000 6 C 2.501960 3.484558 2.757264 1.509876 2.205180 7 H 3.243453 4.141324 3.578492 2.137957 2.500569 8 H 2.624286 3.693845 2.436944 2.132204 3.067810 9 C 3.520022 4.411663 3.769349 2.547014 2.945756 10 H 3.394846 4.222846 3.523796 2.754904 3.265391 11 H 4.391442 5.355531 4.467477 3.465177 3.927256 12 C 4.240373 4.914132 4.789424 3.080077 2.926176 13 H 3.992782 4.458094 4.709104 2.927058 2.509064 14 C 5.469541 6.150452 6.008008 4.239937 3.991630 15 H 6.150647 6.708111 6.801534 4.913947 4.457227 16 H 6.007694 6.801068 6.408700 4.788692 4.707815 6 7 8 9 10 6 C 0.000000 7 H 1.085211 0.000000 8 H 1.084628 1.754862 0.000000 9 C 1.555232 2.158001 2.163604 0.000000 10 H 2.157980 3.041448 2.492210 1.085224 0.000000 11 H 2.163573 2.492220 2.436643 1.084619 1.754867 12 C 2.547019 2.754937 3.465212 1.509894 2.138001 13 H 2.946471 3.266466 3.927782 2.205161 2.500037 14 C 3.519614 3.394213 4.391170 2.501983 3.243768 15 H 4.411515 4.222630 5.355455 3.484594 4.141491 16 H 3.768609 3.522585 4.466927 2.757271 3.578991 11 12 13 14 15 11 H 0.000000 12 C 2.132255 0.000000 13 H 3.067721 1.075677 0.000000 14 C 2.624465 1.316397 2.070297 0.000000 15 H 3.693979 2.092191 2.413551 1.073434 0.000000 16 H 2.437198 2.093127 3.040509 1.074776 1.824592 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 2.727792 -0.366257 0.196668 2 1 0 3.337630 -1.239288 0.331467 3 1 0 3.167441 0.570748 0.486284 4 6 0 1.510555 -0.438608 -0.299348 5 1 0 1.109737 -1.395539 -0.583436 6 6 0 0.597657 0.747630 -0.497297 7 1 0 0.200682 0.742912 -1.507283 8 1 0 1.162508 1.663990 -0.364459 9 6 0 -0.597736 0.747687 0.497580 10 1 0 -0.200715 0.742971 1.507562 11 1 0 -1.162472 1.664103 0.364716 12 6 0 -1.510715 -0.438516 0.299655 13 1 0 -1.110498 -1.395234 0.585307 14 6 0 -2.727538 -0.366280 -0.197359 15 1 0 -3.337626 -1.239219 -0.331639 16 1 0 -3.166781 0.570622 -0.487914 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9381039 1.6562938 1.5525904 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 216.4675683393 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= 1.00D-02 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 -0.000186 -0.000007 0.000012 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.691530329 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000009726 -0.000011602 -0.000025924 2 1 -0.000004899 -0.000001763 0.000010757 3 1 -0.000001860 0.000000307 0.000013698 4 6 -0.000007966 0.000007202 -0.000033084 5 1 -0.000002102 0.000003079 0.000020174 6 6 -0.000010867 -0.000027075 0.000024078 7 1 0.000006075 0.000013799 0.000001698 8 1 0.000006189 0.000009627 -0.000002537 9 6 0.000017948 0.000002495 -0.000001803 10 1 -0.000000147 0.000000275 0.000002097 11 1 -0.000004257 -0.000002609 0.000004305 12 6 -0.000026692 -0.000006830 -0.000039475 13 1 0.000004000 -0.000001903 0.000015511 14 6 0.000016928 0.000015285 -0.000001735 15 1 -0.000001181 -0.000001096 0.000005565 16 1 -0.000000895 0.000000810 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039475 RMS 0.000013090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021784 RMS 0.000006849 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 4 5 6 7 8 DE= -3.42D-07 DEPred=-4.18D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 6.86D-03 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00238 0.00296 0.01257 0.01542 Eigenvalues --- 0.02682 0.02697 0.02781 0.03823 0.03972 Eigenvalues --- 0.04470 0.05329 0.05367 0.09196 0.09483 Eigenvalues --- 0.12832 0.12919 0.14671 0.15906 0.15996 Eigenvalues --- 0.16001 0.16015 0.16050 0.20510 0.21663 Eigenvalues --- 0.22405 0.24507 0.27824 0.28843 0.32340 Eigenvalues --- 0.36809 0.37177 0.37213 0.37227 0.37230 Eigenvalues --- 0.37230 0.37235 0.37260 0.37293 0.37715 Eigenvalues --- 0.54038 0.65174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18292948D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71382 0.20808 0.06333 0.01772 -0.00295 Iteration 1 RMS(Cart)= 0.00055683 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00001 0.00000 2.02850 R2 2.03104 0.00000 0.00002 -0.00002 0.00000 2.03103 R3 2.48765 0.00001 0.00003 -0.00004 -0.00001 2.48764 R4 2.03273 0.00000 0.00004 -0.00003 0.00001 2.03274 R5 2.85325 0.00000 0.00002 -0.00005 -0.00004 2.85322 R6 2.05075 0.00001 0.00001 0.00001 0.00003 2.05078 R7 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R8 2.93896 0.00001 -0.00002 0.00005 0.00003 2.93899 R9 2.05078 0.00000 -0.00001 0.00001 0.00000 2.05078 R10 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04964 R11 2.85329 -0.00001 0.00002 -0.00005 -0.00004 2.85325 R12 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 R13 2.48763 0.00002 0.00005 -0.00003 0.00002 2.48765 R14 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00001 0.00000 0.00000 2.03104 A1 2.02954 0.00000 -0.00002 0.00001 -0.00001 2.02952 A2 2.12697 0.00000 -0.00002 0.00005 0.00003 2.12699 A3 2.12668 0.00000 0.00004 -0.00006 -0.00002 2.12666 A4 2.08628 0.00000 -0.00005 0.00005 0.00000 2.08627 A5 2.17158 0.00001 0.00008 -0.00001 0.00007 2.17165 A6 2.02529 -0.00001 -0.00003 -0.00003 -0.00006 2.02523 A7 1.91747 0.00001 0.00001 0.00007 0.00007 1.91754 A8 1.91011 0.00000 0.00012 -0.00005 0.00007 1.91018 A9 1.96155 0.00000 -0.00003 0.00003 0.00000 1.96155 A10 1.88405 0.00000 -0.00008 0.00009 0.00001 1.88407 A11 1.89040 -0.00001 0.00000 -0.00007 -0.00007 1.89033 A12 1.89854 -0.00001 -0.00003 -0.00006 -0.00009 1.89845 A13 1.89036 0.00000 0.00005 -0.00009 -0.00004 1.89032 A14 1.89851 -0.00001 0.00002 -0.00008 -0.00006 1.89844 A15 1.96154 0.00001 -0.00002 0.00004 0.00002 1.96156 A16 1.88406 0.00000 -0.00001 0.00002 0.00001 1.88407 A17 1.91750 0.00000 -0.00005 0.00010 0.00005 1.91754 A18 1.91017 0.00000 0.00001 0.00001 0.00003 1.91019 A19 2.02523 0.00000 0.00001 -0.00002 -0.00001 2.02523 A20 2.17160 0.00001 -0.00002 0.00006 0.00004 2.17164 A21 2.08631 -0.00001 0.00001 -0.00004 -0.00004 2.08628 A22 2.12700 0.00000 0.00001 0.00000 0.00000 2.12700 A23 2.12666 0.00000 0.00004 -0.00003 0.00001 2.12666 A24 2.02952 0.00000 -0.00004 0.00003 -0.00001 2.02951 D1 -0.00401 0.00000 0.00000 -0.00008 -0.00008 -0.00409 D2 3.12758 0.00002 0.00014 0.00024 0.00039 3.12796 D3 3.13410 -0.00002 -0.00030 -0.00023 -0.00053 3.13357 D4 -0.01749 -0.00001 -0.00015 0.00009 -0.00006 -0.01756 D5 2.26625 0.00000 0.00110 -0.00001 0.00109 2.26734 D6 0.20052 -0.00001 0.00112 -0.00013 0.00099 0.20150 D7 -1.91082 0.00000 0.00109 -0.00004 0.00105 -1.90977 D8 -0.88503 0.00001 0.00124 0.00030 0.00154 -0.88349 D9 -2.95076 0.00000 0.00126 0.00018 0.00144 -2.94932 D10 1.22108 0.00001 0.00123 0.00027 0.00150 1.22258 D11 1.01080 0.00000 -0.00019 0.00006 -0.00013 1.01067 D12 3.05435 0.00000 -0.00016 -0.00002 -0.00018 3.05417 D13 -1.11083 0.00000 -0.00015 -0.00003 -0.00018 -1.11100 D14 3.13244 0.00001 -0.00020 0.00011 -0.00009 3.13235 D15 -1.10720 0.00000 -0.00017 0.00003 -0.00014 -1.10734 D16 1.01081 0.00000 -0.00016 0.00002 -0.00013 1.01067 D17 -1.10717 0.00000 -0.00030 0.00014 -0.00016 -1.10732 D18 0.93638 -0.00001 -0.00027 0.00007 -0.00021 0.93618 D19 3.05439 0.00000 -0.00026 0.00006 -0.00020 3.05419 D20 1.22278 0.00000 -0.00076 0.00029 -0.00047 1.22232 D21 -1.90983 0.00001 -0.00050 0.00050 0.00000 -1.90982 D22 -0.88329 -0.00001 -0.00078 0.00031 -0.00047 -0.88375 D23 2.26729 0.00000 -0.00052 0.00052 0.00001 2.26729 D24 -2.94907 -0.00001 -0.00075 0.00023 -0.00052 -2.94959 D25 0.20150 0.00000 -0.00049 0.00044 -0.00005 0.20145 D26 3.12812 -0.00001 -0.00016 -0.00017 -0.00033 3.12779 D27 -0.01749 0.00000 -0.00016 0.00017 0.00001 -0.01748 D28 -0.00420 0.00000 0.00011 0.00005 0.00016 -0.00404 D29 3.13338 0.00001 0.00011 0.00039 0.00050 3.13388 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002694 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-3.992465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.218069 -0.650895 -0.888401 2 1 0 -6.853154 -1.659042 -0.836088 3 1 0 -8.264736 -0.534145 -1.102878 4 6 0 -6.428612 0.384851 -0.696285 5 1 0 -5.387858 0.224758 -0.476537 6 6 0 -6.875947 1.824889 -0.772756 7 1 0 -6.546104 2.360981 0.111281 8 1 0 -7.959384 1.865287 -0.803331 9 6 0 -6.312330 2.554554 -2.025239 10 1 0 -6.634333 2.013068 -2.908878 11 1 0 -6.738534 3.550922 -2.069993 12 6 0 -4.805799 2.652740 -2.004224 13 1 0 -4.270506 1.730401 -2.145074 14 6 0 -4.135355 3.770233 -1.818105 15 1 0 -3.062297 3.790803 -1.798512 16 1 0 -4.632023 4.713399 -1.680614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074775 1.824591 0.000000 4 C 1.316404 2.092194 2.093137 0.000000 5 H 2.070283 2.413518 3.040504 1.075680 0.000000 6 C 2.501985 3.484581 2.757310 1.509857 2.205124 7 H 3.243810 4.141543 3.579055 2.138004 2.500103 8 H 2.624492 3.694011 2.437262 2.132233 3.067715 9 C 3.519611 4.411458 3.768647 2.547008 2.946366 10 H 3.394079 4.222408 3.522520 2.754810 3.266195 11 H 4.391056 5.355313 4.466808 3.465131 3.927695 12 C 4.240060 4.914027 4.788831 3.080186 2.927066 13 H 3.992234 4.457784 4.708314 2.926930 2.509871 14 C 5.469355 6.150432 6.007579 4.240085 3.992363 15 H 6.150400 6.708030 6.801063 4.914009 4.457861 16 H 6.007569 6.801077 6.408362 4.788838 4.708396 6 7 8 9 10 6 C 0.000000 7 H 1.085225 0.000000 8 H 1.084621 1.754876 0.000000 9 C 1.555245 2.157971 2.163546 0.000000 10 H 2.157963 3.041412 2.492173 1.085224 0.000000 11 H 2.163537 2.492177 2.436447 1.084620 1.754873 12 C 2.547030 2.754840 3.465158 1.509873 2.138016 13 H 2.946271 3.266056 3.927632 2.205139 2.500195 14 C 3.519654 3.394147 4.391103 2.502000 3.243810 15 H 4.411453 4.222393 5.355320 3.484599 4.141581 16 H 3.768672 3.522565 4.466844 2.757320 3.579059 11 12 13 14 15 11 H 0.000000 12 C 2.132257 0.000000 13 H 3.067751 1.075680 0.000000 14 C 2.624516 1.316406 2.070287 0.000000 15 H 3.694044 2.092201 2.413530 1.073433 0.000000 16 H 2.437285 2.093141 3.040509 1.074778 1.824589 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 2.727551 -0.366267 0.197137 2 1 0 3.337597 -1.239222 0.331497 3 1 0 3.166869 0.570651 0.487528 4 6 0 1.510647 -0.438521 -0.299698 5 1 0 1.110329 -1.395302 -0.585010 6 6 0 0.597620 0.747607 -0.497564 7 1 0 0.200390 0.742829 -1.507464 8 1 0 1.162332 1.664060 -0.364840 9 6 0 -0.597607 0.747623 0.497533 10 1 0 -0.200369 0.742875 1.507429 11 1 0 -1.162302 1.664083 0.364782 12 6 0 -1.510653 -0.438520 0.299714 13 1 0 -1.110245 -1.395324 0.584821 14 6 0 -2.727580 -0.366265 -0.197069 15 1 0 -3.337583 -1.239232 -0.331545 16 1 0 -3.166882 0.570646 -0.487515 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369865 1.6563437 1.5526923 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 216.4682442084 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= 1.00D-02 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 -0.000017 -0.000005 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -231.691530354 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000005694 -0.000011246 0.000000550 2 1 0.000000501 0.000001764 -0.000003097 3 1 -0.000002194 0.000000687 -0.000002314 4 6 0.000008928 0.000005263 0.000018591 5 1 0.000003187 -0.000000907 -0.000005976 6 6 -0.000006715 -0.000002750 0.000005950 7 1 -0.000001078 -0.000003661 -0.000001325 8 1 0.000000587 0.000003249 -0.000000577 9 6 0.000004927 0.000009498 -0.000010465 10 1 0.000002698 0.000001938 0.000000534 11 1 -0.000000155 0.000000014 -0.000001393 12 6 -0.000008402 -0.000011395 0.000001194 13 1 0.000000795 -0.000000277 -0.000005845 14 6 0.000004699 0.000007157 0.000016061 15 1 -0.000001095 -0.000001219 -0.000002877 16 1 -0.000000992 0.000001887 -0.000009009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018591 RMS 0.000005951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013965 RMS 0.000003486 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 4 5 6 7 8 9 DE= -2.57D-08 DEPred=-3.99D-08 R= 6.44D-01 Trust test= 6.44D-01 RLast= 3.43D-03 DXMaxT set to 1.78D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00240 0.00299 0.01264 0.01705 Eigenvalues --- 0.02679 0.02733 0.03384 0.03915 0.04162 Eigenvalues --- 0.04441 0.05339 0.05386 0.09175 0.09516 Eigenvalues --- 0.12825 0.12929 0.14845 0.15863 0.15980 Eigenvalues --- 0.16001 0.16022 0.16056 0.20652 0.21622 Eigenvalues --- 0.22422 0.24817 0.27604 0.28905 0.32335 Eigenvalues --- 0.36846 0.37165 0.37201 0.37227 0.37230 Eigenvalues --- 0.37231 0.37249 0.37285 0.37290 0.37749 Eigenvalues --- 0.54129 0.65924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.11335369D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68409 0.24656 0.05026 0.01487 0.00422 Iteration 1 RMS(Cart)= 0.00006525 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03103 0.00000 0.00001 0.00000 0.00001 2.03104 R3 2.48764 0.00001 0.00001 0.00001 0.00002 2.48766 R4 2.03274 0.00000 0.00001 0.00000 0.00000 2.03274 R5 2.85322 0.00001 0.00001 0.00001 0.00002 2.85323 R6 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R7 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04963 R8 2.93899 0.00001 -0.00002 0.00006 0.00004 2.93902 R9 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R10 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R11 2.85325 -0.00001 0.00002 -0.00003 -0.00001 2.85323 R12 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R13 2.48765 0.00001 0.00001 0.00001 0.00002 2.48766 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 2.02952 0.00000 -0.00001 0.00001 0.00000 2.02953 A2 2.12699 0.00000 -0.00001 0.00001 0.00000 2.12699 A3 2.12666 0.00000 0.00002 -0.00002 0.00000 2.12666 A4 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A5 2.17165 0.00000 0.00000 -0.00001 0.00000 2.17164 A6 2.02523 0.00000 0.00001 0.00000 0.00000 2.02523 A7 1.91754 0.00000 -0.00003 0.00001 -0.00001 1.91753 A8 1.91018 0.00000 0.00001 0.00002 0.00003 1.91021 A9 1.96155 0.00000 0.00000 0.00000 0.00000 1.96156 A10 1.88407 0.00000 -0.00003 0.00002 -0.00001 1.88406 A11 1.89033 0.00000 0.00002 -0.00002 0.00000 1.89033 A12 1.89845 0.00000 0.00002 -0.00003 -0.00001 1.89844 A13 1.89032 0.00000 0.00003 -0.00002 0.00001 1.89033 A14 1.89844 0.00000 0.00002 -0.00001 0.00001 1.89845 A15 1.96156 0.00000 -0.00001 0.00000 -0.00001 1.96155 A16 1.88407 0.00000 -0.00001 0.00001 0.00000 1.88406 A17 1.91754 0.00000 -0.00003 0.00001 -0.00002 1.91752 A18 1.91019 0.00000 0.00000 0.00001 0.00001 1.91020 A19 2.02523 0.00000 0.00000 0.00000 0.00001 2.02523 A20 2.17164 0.00000 -0.00002 0.00001 -0.00001 2.17164 A21 2.08628 0.00000 0.00001 -0.00001 0.00000 2.08628 A22 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12700 A23 2.12666 0.00000 0.00001 -0.00001 0.00000 2.12666 A24 2.02951 0.00000 -0.00001 0.00002 0.00001 2.02952 D1 -0.00409 0.00000 0.00003 0.00003 0.00006 -0.00404 D2 3.12796 -0.00001 -0.00007 -0.00008 -0.00014 3.12782 D3 3.13357 0.00000 0.00011 0.00001 0.00011 3.13368 D4 -0.01756 0.00000 0.00001 -0.00010 -0.00009 -0.01765 D5 2.26734 0.00000 -0.00022 0.00027 0.00005 2.26739 D6 0.20150 0.00000 -0.00017 0.00022 0.00005 0.20155 D7 -1.90977 0.00000 -0.00021 0.00025 0.00004 -1.90973 D8 -0.88349 0.00000 -0.00031 0.00017 -0.00014 -0.88363 D9 -2.94932 0.00000 -0.00027 0.00012 -0.00014 -2.94947 D10 1.22258 0.00000 -0.00030 0.00015 -0.00015 1.22243 D11 1.01067 0.00000 -0.00002 0.00001 0.00000 1.01067 D12 3.05417 0.00000 0.00000 0.00000 0.00000 3.05417 D13 -1.11100 0.00000 0.00000 0.00001 0.00002 -1.11099 D14 3.13235 0.00000 -0.00003 0.00001 -0.00002 3.13233 D15 -1.10734 0.00000 -0.00002 0.00001 -0.00001 -1.10735 D16 1.01067 0.00000 -0.00001 0.00001 0.00000 1.01067 D17 -1.10732 0.00000 -0.00004 0.00001 -0.00003 -1.10736 D18 0.93618 0.00000 -0.00003 0.00000 -0.00003 0.93615 D19 3.05419 0.00000 -0.00002 0.00001 -0.00002 3.05417 D20 1.22232 0.00000 0.00005 -0.00006 -0.00001 1.22231 D21 -1.90982 0.00000 -0.00003 -0.00002 -0.00006 -1.90988 D22 -0.88375 0.00000 0.00004 -0.00004 -0.00001 -0.88376 D23 2.26729 0.00000 -0.00004 -0.00001 -0.00005 2.26724 D24 -2.94959 0.00000 0.00006 -0.00006 0.00000 -2.94959 D25 0.20145 0.00000 -0.00002 -0.00003 -0.00004 0.20141 D26 3.12779 0.00000 0.00006 0.00001 0.00007 3.12786 D27 -0.01748 -0.00001 -0.00005 -0.00012 -0.00017 -0.01765 D28 -0.00404 0.00000 -0.00003 0.00005 0.00002 -0.00402 D29 3.13388 -0.00001 -0.00013 -0.00008 -0.00021 3.13366 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-4.095743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2831 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8678 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8488 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5347 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4263 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.037 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8671 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4452 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3886 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9491 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3077 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7733 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3072 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7727 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3892 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.949 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.867 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.446 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0369 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4261 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5349 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8683 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8487 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2826 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2345 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2191 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.5404 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.006 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 129.9089 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 11.5453 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.422 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -50.6202 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -168.9839 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0489 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.9072 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 174.9911 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6558 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4703 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.4458 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.9073 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.445 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 53.6389 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 174.992 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0336 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4248 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -50.6352 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 129.9064 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -168.9991 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 11.5425 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.2092 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0015 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2315 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.5579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.218069 -0.650895 -0.888401 2 1 0 -6.853154 -1.659042 -0.836088 3 1 0 -8.264736 -0.534145 -1.102878 4 6 0 -6.428612 0.384851 -0.696285 5 1 0 -5.387858 0.224758 -0.476537 6 6 0 -6.875947 1.824889 -0.772756 7 1 0 -6.546104 2.360981 0.111281 8 1 0 -7.959384 1.865287 -0.803331 9 6 0 -6.312330 2.554554 -2.025239 10 1 0 -6.634333 2.013068 -2.908878 11 1 0 -6.738534 3.550922 -2.069993 12 6 0 -4.805799 2.652740 -2.004224 13 1 0 -4.270506 1.730401 -2.145074 14 6 0 -4.135355 3.770233 -1.818105 15 1 0 -3.062297 3.790803 -1.798512 16 1 0 -4.632023 4.713399 -1.680614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074775 1.824591 0.000000 4 C 1.316404 2.092194 2.093137 0.000000 5 H 2.070283 2.413518 3.040504 1.075680 0.000000 6 C 2.501985 3.484581 2.757310 1.509857 2.205124 7 H 3.243810 4.141543 3.579055 2.138004 2.500103 8 H 2.624492 3.694011 2.437262 2.132233 3.067715 9 C 3.519611 4.411458 3.768647 2.547008 2.946366 10 H 3.394079 4.222408 3.522520 2.754810 3.266195 11 H 4.391056 5.355313 4.466808 3.465131 3.927695 12 C 4.240060 4.914027 4.788831 3.080186 2.927066 13 H 3.992234 4.457784 4.708314 2.926930 2.509871 14 C 5.469355 6.150432 6.007579 4.240085 3.992363 15 H 6.150400 6.708030 6.801063 4.914009 4.457861 16 H 6.007569 6.801077 6.408362 4.788838 4.708396 6 7 8 9 10 6 C 0.000000 7 H 1.085225 0.000000 8 H 1.084621 1.754876 0.000000 9 C 1.555245 2.157971 2.163546 0.000000 10 H 2.157963 3.041412 2.492173 1.085224 0.000000 11 H 2.163537 2.492177 2.436447 1.084620 1.754873 12 C 2.547030 2.754840 3.465158 1.509873 2.138016 13 H 2.946271 3.266056 3.927632 2.205139 2.500195 14 C 3.519654 3.394147 4.391103 2.502000 3.243810 15 H 4.411453 4.222393 5.355320 3.484599 4.141581 16 H 3.768672 3.522565 4.466844 2.757320 3.579059 11 12 13 14 15 11 H 0.000000 12 C 2.132257 0.000000 13 H 3.067751 1.075680 0.000000 14 C 2.624516 1.316406 2.070287 0.000000 15 H 3.694044 2.092201 2.413530 1.073433 0.000000 16 H 2.437285 2.093141 3.040509 1.074778 1.824589 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 2.727551 -0.366267 0.197137 2 1 0 3.337597 -1.239222 0.331497 3 1 0 3.166869 0.570651 0.487528 4 6 0 1.510647 -0.438521 -0.299698 5 1 0 1.110329 -1.395302 -0.585010 6 6 0 0.597620 0.747607 -0.497564 7 1 0 0.200390 0.742829 -1.507464 8 1 0 1.162332 1.664060 -0.364840 9 6 0 -0.597607 0.747623 0.497533 10 1 0 -0.200369 0.742875 1.507429 11 1 0 -1.162302 1.664083 0.364782 12 6 0 -1.510653 -0.438520 0.299714 13 1 0 -1.110245 -1.395324 0.584821 14 6 0 -2.727580 -0.366265 -0.197069 15 1 0 -3.337583 -1.239232 -0.331545 16 1 0 -3.166882 0.570646 -0.487515 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369865 1.6563437 1.5526923 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45088 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41410 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45673 1.63143 1.64855 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99123 2.09024 2.35752 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196558 0.396485 0.399741 0.541313 -0.041781 -0.081031 2 H 0.396485 0.466162 -0.021692 -0.051309 -0.001997 0.002588 3 H 0.399741 -0.021692 0.469887 -0.054866 0.002280 -0.001878 4 C 0.541313 -0.051309 -0.054866 5.292929 0.398317 0.269565 5 H -0.041781 -0.001997 0.002280 0.398317 0.454058 -0.038321 6 C -0.081031 0.002588 -0.001878 0.269565 -0.038321 5.452950 7 H 0.001476 -0.000060 0.000056 -0.046026 -0.000702 0.382234 8 H 0.001129 0.000060 0.002309 -0.050741 0.002159 0.391618 9 C 0.000616 -0.000067 0.000052 -0.089722 -0.000599 0.249674 10 H 0.001359 -0.000012 0.000085 -0.000136 0.000242 -0.048031 11 H -0.000035 0.000001 -0.000002 0.003777 -0.000032 -0.039393 12 C 0.000114 0.000002 0.000000 0.000236 0.001726 -0.089715 13 H 0.000110 -0.000002 0.000000 0.001727 0.000275 -0.000600 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000615 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001476 0.001129 0.000616 0.001359 -0.000035 0.000114 2 H -0.000060 0.000060 -0.000067 -0.000012 0.000001 0.000002 3 H 0.000056 0.002309 0.000052 0.000085 -0.000002 0.000000 4 C -0.046026 -0.050741 -0.089722 -0.000136 0.003777 0.000236 5 H -0.000702 0.002159 -0.000599 0.000242 -0.000032 0.001726 6 C 0.382234 0.391618 0.249674 -0.048031 -0.039393 -0.089715 7 H 0.503028 -0.022052 -0.048030 0.003401 -0.000592 -0.000136 8 H -0.022052 0.496406 -0.039392 -0.000591 -0.002239 0.003776 9 C -0.048030 -0.039392 5.452937 0.382233 0.391615 0.269575 10 H 0.003401 -0.000591 0.382233 0.503029 -0.022053 -0.046026 11 H -0.000592 -0.002239 0.391615 -0.022053 0.496407 -0.050737 12 C -0.000136 0.003776 0.269575 -0.046026 -0.050737 5.292908 13 H 0.000242 -0.000032 -0.038320 -0.000702 0.002159 0.398315 14 C 0.001359 -0.000035 -0.081029 0.001476 0.001129 0.541314 15 H -0.000012 0.000001 0.002588 -0.000060 0.000060 -0.051308 16 H 0.000085 -0.000002 -0.001878 0.000056 0.002309 -0.054866 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001727 0.000114 0.000002 0.000000 5 H 0.000275 0.000110 -0.000002 0.000000 6 C -0.000600 0.000615 -0.000067 0.000052 7 H 0.000242 0.001359 -0.000012 0.000085 8 H -0.000032 -0.000035 0.000001 -0.000002 9 C -0.038320 -0.081029 0.002588 -0.001878 10 H -0.000702 0.001476 -0.000060 0.000056 11 H 0.002159 0.001129 0.000060 0.002309 12 C 0.398315 0.541314 -0.051308 -0.054866 13 H 0.454058 -0.041781 -0.001997 0.002280 14 C -0.041781 5.196558 0.396484 0.399740 15 H -0.001997 0.396484 0.466163 -0.021693 16 H 0.002280 0.399740 -0.021693 0.469889 Mulliken charges: 1 1 C -0.416054 2 H 0.209842 3 H 0.204028 4 C -0.215179 5 H 0.224267 6 C -0.450261 7 H 0.225729 8 H 0.217627 9 C -0.450255 10 H 0.225731 11 H 0.217625 12 C -0.215179 13 H 0.224267 14 C -0.416055 15 H 0.209842 16 H 0.204027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 4 C 0.009087 6 C -0.006906 9 C -0.006899 12 C 0.009088 14 C -0.002186 Electronic spatial extent (au): = 815.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1281 Z= -0.0003 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8388 YY= -36.5659 ZZ= -41.5245 XY= 0.0000 XZ= 2.1788 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1376 YY= 2.4105 ZZ= -2.5481 XY= 0.0000 XZ= 2.1788 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -1.6800 ZZZ= -0.0008 XYY= 0.0002 XXY= -0.4896 XXZ= -0.0019 XZZ= 0.0001 YZZ= 1.2947 YYZ= -0.0007 XYZ= 0.7492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3944 YYYY= -147.2980 ZZZZ= -92.3590 XXXY= -0.0006 XXXZ= 35.2114 YYYX= 0.0001 YYYZ= 0.0009 ZZZX= 2.2378 ZZZY= 0.0007 XXYY= -156.3738 XXZZ= -180.4191 YYZZ= -42.7003 XXYZ= 0.0015 YYXZ= 1.9374 ZZXY= -0.0002 N-N= 2.164682442084D+02 E-N=-9.711236157976D+02 KE= 2.312816330625D+02 1\1\GINC-CX1-29-9-3\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\hexadiene gauche 3 opt\\0,1\C,-7.21806 92599,-0.6508949066,-0.8884006938\H,-6.8531537958,-1.6590418975,-0.836 087806\H,-8.2647360124,-0.5341453643,-1.1028775935\C,-6.428611609,0.38 48505747,-0.6962848272\H,-5.3878581475,0.2247578368,-0.4765372222\C,-6 .8759469054,1.8248892112,-0.7727557856\H,-6.5461036056,2.3609812747,0. 1112813768\H,-7.9593840833,1.865287194,-0.8033308244\C,-6.3123303065,2 .5545538115,-2.0252385384\H,-6.634332623,2.0130680374,-2.9088777661\H, -6.7385337471,3.5509216159,-2.0699928842\C,-4.8057992388,2.6527398899, -2.0042239018\H,-4.2705056237,1.730401054,-2.1450744181\C,-4.135354720 3,3.7702325915,-1.8181051428\H,-3.0622974334,3.7908029538,-1.798511954 3\H,-4.6320233782,4.713399393,-1.6806139685\\Version=ES64L-G09RevD.01\ State=1-A\HF=-231.6915304\RMSD=7.470e-09\RMSF=5.951e-06\Dipole=-0.0415 247,0.028483,-0.0019347\Quadrupole=1.4140828,1.1142418,-2.5283246,-0.5 001745,0.6929624,0.6945378\PG=C01 [X(C6H10)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 3.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:54:46 2013.