Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73740/Gau-7619.inp -scrdir=/home/scan-user-1/run/73740/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 4-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3957555.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=3/1; 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; -------------------------------- 1,5-hexadiene anti- optimisation -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.3098 0.83716 -0.06068 H -3.15549 -0.19519 -0.29593 H -4.20778 1.14494 0.43308 C -2.36789 1.75487 -0.3881 H -1.46991 1.4471 -0.88186 C -2.58997 3.24068 -0.04952 H -3.08637 3.72222 -0.86598 H -3.19282 3.31961 0.83097 C -1.22998 3.91985 0.19693 H -0.62714 3.84093 -0.68356 H -0.73358 3.43832 1.01339 C -1.45206 5.40567 0.53551 H -2.35004 5.71344 1.02928 C -0.51016 6.32337 0.2081 H 0.38783 6.0156 -0.28567 H -0.66446 7.35572 0.44335 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) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 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) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309796 0.837163 -0.060682 2 1 0 -3.155494 -0.195188 -0.295933 3 1 0 -4.207778 1.144937 0.433082 4 6 0 -2.367895 1.754870 -0.388101 5 1 0 -1.469912 1.447096 -0.881865 6 6 0 -2.589975 3.240683 -0.049516 7 1 0 -3.086370 3.722217 -0.865982 8 1 0 -3.192815 3.319608 0.830969 9 6 0 -1.229977 3.919853 0.196929 10 1 0 -0.627137 3.840927 -0.683556 11 1 0 -0.733582 3.438319 1.013394 12 6 0 -1.452058 5.405666 0.535513 13 1 0 -2.350040 5.713440 1.029277 14 6 0 -0.510156 6.323373 0.208095 15 1 0 0.387826 6.015598 -0.285668 16 1 0 -0.664459 7.355723 0.443346 --------------------------------------------------------------------- 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 3.096368 2.148263 2.790944 8 H 2.640315 3.691219 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 4.075197 4.778395 4.619116 2.732978 2.545589 11 H 3.815302 4.558768 4.203142 2.732978 2.845902 12 C 4.967682 5.912915 5.075263 3.875582 4.204707 13 H 5.087949 6.108750 4.967682 4.204707 4.756972 14 C 6.165121 7.052906 6.367042 4.967682 5.087949 15 H 6.367042 7.150461 6.734948 5.075264 4.967682 16 H 7.052906 7.985490 7.150461 5.912915 6.108750 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203142 4.619116 2.691159 2.432624 16 H 4.569911 4.558768 4.778395 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399820 -2.743105 -0.134389 2 1 0 -1.245518 -3.775455 -0.369640 3 1 0 -2.297802 -2.435331 0.359376 4 6 0 -0.457918 -1.825398 -0.461807 5 1 0 0.440064 -2.133172 -0.955571 6 6 0 -0.679999 -0.339585 -0.123222 7 1 0 -1.176394 0.141949 -0.939688 8 1 0 -1.282839 -0.260659 0.757263 9 6 0 0.679999 0.339585 0.123222 10 1 0 1.282839 0.260659 -0.757263 11 1 0 1.176394 -0.141949 0.939688 12 6 0 0.457918 1.825398 0.461807 13 1 0 -0.440064 2.133172 0.955571 14 6 0 1.399820 2.743105 0.134389 15 1 0 2.297802 2.435331 -0.359376 16 1 0 1.245518 3.775455 0.369640 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753042 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458799132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.680294543 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.393662 0.400332 0.540405 -0.038773 -0.085311 2 H 0.393662 0.465117 -0.018968 -0.051049 -0.001300 0.002666 3 H 0.400332 -0.018968 0.463262 -0.054113 0.001977 -0.001583 4 C 0.540405 -0.051049 -0.054113 5.278820 0.398196 0.277539 5 H -0.038773 -0.001300 0.001977 0.398196 0.446657 -0.032422 6 C -0.085311 0.002666 -0.001583 0.277539 -0.032422 5.451121 7 H -0.001327 -0.000059 0.000271 -0.045504 0.001060 0.382889 8 H -0.000133 0.000062 0.001584 -0.045351 0.001724 0.392744 9 C 0.002974 -0.000074 0.000020 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 -0.000003 0.000007 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.001327 -0.000133 0.002974 0.000064 0.000133 -0.000074 2 H -0.000059 0.000062 -0.000074 0.000001 -0.000003 0.000000 3 H 0.000271 0.001584 0.000020 0.000001 0.000007 0.000000 4 C -0.045504 -0.045351 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001060 0.001724 -0.002282 0.001669 0.000477 0.000020 6 C 0.382889 0.392744 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.492632 -0.022753 -0.046820 -0.001510 0.003303 0.000297 8 H -0.022753 0.490198 -0.044334 0.003005 -0.001510 -0.001007 9 C -0.046820 -0.044334 5.451121 0.392744 0.382889 0.277539 10 H -0.001510 0.003005 0.392744 0.490198 -0.022753 -0.045351 11 H 0.003303 -0.001510 0.382889 -0.022753 0.492632 -0.045504 12 C 0.000297 -0.001007 0.277539 -0.045351 -0.045504 5.278820 13 H 0.000477 0.001669 -0.032422 0.001724 0.001060 0.398196 14 C 0.000133 0.000064 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000007 0.000001 -0.001583 0.001584 0.000271 -0.054113 16 H -0.000003 0.000001 0.002666 0.000062 -0.000059 -0.051049 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.000477 0.000133 0.000007 -0.000003 8 H 0.001669 0.000064 0.000001 0.000001 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001724 -0.000133 0.001584 0.000062 11 H 0.001060 -0.001327 0.000271 -0.000059 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.425466 2 H 0.209944 3 H 0.207209 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.236906 8 H 0.224036 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008191 9 C 0.008191 12 C 0.000122 14 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8804 YY= -38.7519 ZZ= -41.0029 XY= -0.8263 XZ= -2.7252 YZ= 0.7053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3313 YY= 0.4599 ZZ= -1.7911 XY= -0.8263 XZ= -2.7252 YZ= 0.7053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -284.6616 YYYY= -887.9987 ZZZZ= -81.9404 XXXY= -193.3367 XXXZ= -25.3288 YYYX= -186.5295 YYYZ= -28.5468 ZZZX= -17.1485 ZZZY= -54.5351 XXYY= -202.7586 XXZZ= -64.4766 YYZZ= -187.1983 XXYZ= -27.1382 YYXZ= -14.4029 ZZXY= -76.6932 N-N= 2.109458799132D+02 E-N=-9.599511002033D+02 KE= 2.311246842008D+02 Symmetry AG KE= 1.171338530872D+02 Symmetry AU KE= 1.139908311136D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.042522445 0.030187618 -0.015732703 2 1 -0.004657060 -0.003236923 0.001379574 3 1 -0.003059325 -0.003997757 0.001497808 4 6 -0.053370159 -0.020663992 0.021693049 5 1 0.003186464 0.003062054 -0.002314531 6 6 0.026813032 -0.024526767 -0.008348597 7 1 -0.005185401 0.006068902 -0.007592620 8 1 -0.007202415 0.000202016 0.006155033 9 6 -0.026813032 0.024526767 0.008348597 10 1 0.007202415 -0.000202016 -0.006155033 11 1 0.005185401 -0.006068902 0.007592620 12 6 0.053370159 0.020663992 -0.021693049 13 1 -0.003186464 -0.003062054 0.002314531 14 6 -0.042522445 -0.030187618 0.015732703 15 1 0.003059325 0.003997757 -0.001497808 16 1 0.004657060 0.003236923 -0.001379574 ------------------------------------------------------------------- Cartesian Forces: Max 0.053370159 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840183 RMS 0.009138563 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=-1.52786223D-02 EMin= 2.36823782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012010 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R2 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A3 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D2 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D3 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D4 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D5 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.114302 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305536 0.825030 -0.060208 2 1 0 -3.151564 -0.207264 -0.308897 3 1 0 -4.207156 1.084451 0.460227 4 6 0 -2.420884 1.743782 -0.377584 5 1 0 -1.523300 1.455427 -0.891850 6 6 0 -2.586870 3.226614 -0.065037 7 1 0 -3.070903 3.716547 -0.903331 8 1 0 -3.225925 3.322449 0.803397 9 6 0 -1.233083 3.933921 0.212450 10 1 0 -0.594027 3.838086 -0.655984 11 1 0 -0.749049 3.443989 1.050744 12 6 0 -1.399068 5.416753 0.524997 13 1 0 -2.296652 5.705109 1.039262 14 6 0 -0.514416 6.335505 0.207621 15 1 0 0.387204 6.076084 -0.312814 16 1 0 -0.668388 7.367799 0.456309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072933 0.000000 3 H 1.072879 1.836941 0.000000 4 C 1.314322 2.084512 2.080243 0.000000 5 H 2.065283 2.399087 3.028006 1.073907 0.000000 6 C 2.506813 3.488534 2.736804 1.524476 2.225288 7 H 3.021056 3.969402 3.174632 2.142600 2.740050 8 H 2.643720 3.701568 2.467634 2.129553 3.042790 9 C 3.746279 4.593668 4.126256 2.560414 2.728853 10 H 4.097040 4.798575 4.677941 2.793031 2.568316 11 H 3.824759 4.577373 4.227840 2.779542 2.885743 12 C 5.006097 5.949470 5.163177 3.917841 4.208919 13 H 5.103122 6.124097 5.033467 4.208919 4.731498 14 C 6.182833 7.073130 6.424462 5.006097 5.103122 15 H 6.424462 7.211336 6.828041 5.163177 5.033467 16 H 7.073130 8.008326 7.211336 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.082476 1.758484 0.000000 9 C 1.552424 2.160972 2.166689 0.000000 10 H 2.166689 2.492161 3.053288 1.082476 0.000000 11 H 2.160972 3.046917 2.492161 1.084924 1.758484 12 C 2.560414 2.779542 2.793031 1.524476 2.129553 13 H 2.728853 2.885743 2.568316 2.225288 3.042790 14 C 3.746279 3.824759 4.097040 2.506813 2.643720 15 H 4.126256 4.227840 4.677941 2.736804 2.467634 16 H 4.593668 4.577373 4.798575 3.488534 3.701568 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.174632 2.080243 3.028006 1.072879 0.000000 16 H 3.969402 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395560 -2.755237 -0.133914 2 1 0 -1.241588 -3.787532 -0.382603 3 1 0 -2.297180 -2.495817 0.386521 4 6 0 -0.510908 -1.836486 -0.451290 5 1 0 0.386676 -2.124841 -0.965556 6 6 0 -0.676894 -0.353654 -0.138743 7 1 0 -1.160927 0.136279 -0.977037 8 1 0 -1.315949 -0.257818 0.729691 9 6 0 0.676894 0.353654 0.138743 10 1 0 1.315949 0.257818 -0.729691 11 1 0 1.160927 -0.136279 0.977037 12 6 0 0.510908 1.836486 0.451290 13 1 0 -0.386676 2.124841 0.965556 14 6 0 1.395560 2.755237 0.133914 15 1 0 2.297180 2.495817 -0.386521 16 1 0 1.241588 3.787532 0.382603 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487304146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001648834 0.000199557 0.000392293 2 1 -0.002041378 -0.000464835 0.000612602 3 1 -0.001870732 -0.002594652 0.000792021 4 6 0.000569102 0.006243450 0.001734980 5 1 0.001572719 0.001293121 -0.002158134 6 6 0.005646895 -0.004176604 -0.001227340 7 1 -0.000477692 0.001053367 -0.000223045 8 1 -0.002134734 0.002442557 0.000041022 9 6 -0.005646895 0.004176604 0.001227340 10 1 0.002134734 -0.002442557 -0.000041022 11 1 0.000477692 -0.001053367 0.000223045 12 6 -0.000569102 -0.006243450 -0.001734980 13 1 -0.001572719 -0.001293121 0.002158134 14 6 -0.001648834 -0.000199557 -0.000392293 15 1 0.001870732 0.002594652 -0.000792021 16 1 0.002041378 0.000464835 -0.000612602 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243450 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843761 RMS 0.001850572 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124967D-03 EMin= 2.34633949D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693792 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R2 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A3 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D2 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D3 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D4 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D5 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D11 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D19 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D23 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D24 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D25 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.205257 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276080 0.841441 -0.029625 2 1 0 -3.135687 -0.189602 -0.292251 3 1 0 -4.144313 1.068356 0.562342 4 6 0 -2.432498 1.774369 -0.413252 5 1 0 -1.570634 1.504895 -1.000467 6 6 0 -2.583226 3.250688 -0.113280 7 1 0 -2.989157 3.757308 -0.985619 8 1 0 -3.287427 3.385055 0.702058 9 6 0 -1.236726 3.909848 0.260693 10 1 0 -0.532526 3.775480 -0.554646 11 1 0 -0.830796 3.403228 1.133032 12 6 0 -1.387454 5.386167 0.560664 13 1 0 -2.249319 5.655641 1.147880 14 6 0 -0.543873 6.319094 0.177038 15 1 0 0.324361 6.092180 -0.414929 16 1 0 -0.684265 7.350138 0.439664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073188 0.000000 3 H 1.075055 1.824860 0.000000 4 C 1.314973 2.089569 2.092976 0.000000 5 H 2.071534 2.412941 3.042493 1.077149 0.000000 6 C 2.508289 3.488960 2.766953 1.514008 2.204595 7 H 3.081968 4.010029 3.310745 2.137644 2.661915 8 H 2.646783 3.713469 2.474040 2.137552 3.062838 9 C 3.695723 4.551625 4.076657 2.538571 2.736022 10 H 4.051089 4.750493 4.649859 2.763030 2.536136 11 H 3.727457 4.500265 4.093497 2.758555 2.950059 12 C 4.956801 5.905335 5.122867 3.884033 4.187476 13 H 5.061351 6.084940 4.997704 4.187476 4.722785 14 C 6.124733 7.021458 6.378235 4.956801 5.061351 15 H 6.378235 7.172710 6.794330 5.122867 4.997704 16 H 7.021458 7.961963 7.172710 5.905335 6.084940 6 7 8 9 10 6 C 0.000000 7 H 1.087391 0.000000 8 H 1.085693 1.753794 0.000000 9 C 1.545124 2.155824 2.162310 0.000000 10 H 2.162310 2.494214 3.053067 1.085693 0.000000 11 H 2.155824 3.045091 2.494214 1.087391 1.753794 12 C 2.538571 2.758555 2.763030 1.514008 2.137552 13 H 2.736022 2.950059 2.536136 2.204595 3.062838 14 C 3.695723 3.727457 4.051089 2.508289 2.646783 15 H 4.076657 4.093497 4.649859 2.766953 2.474040 16 H 4.551625 4.500265 4.750493 3.488960 3.713469 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661915 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 3.310745 2.092976 3.042493 1.075055 0.000000 16 H 4.010029 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366104 -2.738827 -0.103331 2 1 0 -1.225711 -3.769870 -0.365958 3 1 0 -2.234337 -2.511912 0.488635 4 6 0 -0.522522 -1.805899 -0.486958 5 1 0 0.339342 -2.075373 -1.074174 6 6 0 -0.673250 -0.329580 -0.186986 7 1 0 -1.079181 0.177040 -1.059326 8 1 0 -1.377451 -0.195212 0.628352 9 6 0 0.673250 0.329580 0.186986 10 1 0 1.377451 0.195212 -0.628352 11 1 0 1.079181 -0.177040 1.059326 12 6 0 0.522522 1.805899 0.486958 13 1 0 -0.339342 2.075373 1.074174 14 6 0 1.366104 2.738827 0.103331 15 1 0 2.234337 2.511912 -0.488635 16 1 0 1.225711 3.769870 0.365958 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869093 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260058318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.690495144 A.U. after 11 cycles Convg = 0.3797D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000389697 -0.001153067 0.001347749 2 1 0.000134963 -0.000214804 0.000338637 3 1 0.000175387 -0.000039330 -0.000279338 4 6 0.000406175 0.002521108 -0.000983699 5 1 -0.000665741 0.000084726 -0.000789170 6 6 -0.000808617 -0.001125154 0.000229888 7 1 0.000687909 -0.000107596 0.000163929 8 1 -0.000509651 0.000186953 -0.001026336 9 6 0.000808617 0.001125154 -0.000229888 10 1 0.000509651 -0.000186953 0.001026336 11 1 -0.000687909 0.000107596 -0.000163929 12 6 -0.000406175 -0.002521108 0.000983699 13 1 0.000665741 -0.000084726 0.000789170 14 6 0.000389697 0.001153067 -0.001347749 15 1 -0.000175387 0.000039330 0.000279338 16 1 -0.000134963 0.000214804 -0.000338637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521108 RMS 0.000816023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459752 RMS 0.000504083 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465375D-03 EMin= 1.23155054D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845461 RMS(Int)= 0.03608764 Iteration 2 RMS(Cart)= 0.04752555 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 ClnCor: largest displacement from symmetrization is 4.06D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R2 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A3 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D2 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D3 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D4 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D5 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D11 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D19 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D23 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D24 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D25 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.371264 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219247 0.877629 0.014147 2 1 0 -3.093286 -0.158082 -0.239329 3 1 0 -4.000288 1.090608 0.722093 4 6 0 -2.459757 1.820714 -0.502270 5 1 0 -1.678375 1.556304 -1.196932 6 6 0 -2.571407 3.291995 -0.202429 7 1 0 -2.832318 3.827840 -1.112584 8 1 0 -3.370721 3.469667 0.511798 9 6 0 -1.248546 3.868540 0.349842 10 1 0 -0.449232 3.690869 -0.364385 11 1 0 -0.987634 3.332695 1.259997 12 6 0 -1.360195 5.339821 0.649683 13 1 0 -2.141577 5.604231 1.344344 14 6 0 -0.600705 6.282907 0.133266 15 1 0 0.180336 6.069928 -0.574680 16 1 0 -0.726666 7.318617 0.386741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073691 0.000000 3 H 1.075440 1.818299 0.000000 4 C 1.316405 2.094309 2.098894 0.000000 5 H 2.074029 2.420350 3.048083 1.078436 0.000000 6 C 2.509137 3.489520 2.782544 1.505669 2.190699 7 H 3.181664 4.088796 3.496089 2.130690 2.549230 8 H 2.643721 3.715067 2.469919 2.139447 3.073230 9 C 3.597486 4.468095 3.927794 2.527196 2.814906 10 H 3.966181 4.671304 4.533409 2.749309 2.600056 11 H 3.543951 4.343647 3.793730 2.749331 3.109532 12 C 4.875565 5.832742 5.003114 3.862660 4.222111 13 H 5.027083 6.051282 4.920854 4.222111 4.801911 14 C 6.007327 6.916510 6.234088 4.875565 5.027083 15 H 6.234088 7.043945 6.629696 5.003114 4.920854 16 H 6.916510 7.867266 7.043945 5.832742 6.051282 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.086549 1.748365 0.000000 9 C 1.545111 2.156080 2.165400 0.000000 10 H 2.165400 2.501533 3.058059 1.086549 0.000000 11 H 2.156080 3.045845 2.501533 1.087928 1.748365 12 C 2.527196 2.749331 2.749309 1.505669 2.139447 13 H 2.814906 3.109532 2.600056 2.190699 3.073230 14 C 3.597486 3.543951 3.966181 2.509137 2.643721 15 H 3.927794 3.793730 4.533409 2.782544 2.469919 16 H 4.468095 4.343647 4.671304 3.489520 3.715067 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 3.496089 2.098894 3.048083 1.075440 0.000000 16 H 4.088796 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309271 -2.702639 -0.059559 2 1 0 -1.183310 -3.738349 -0.313035 3 1 0 -2.090312 -2.489660 0.648386 4 6 0 -0.549781 -1.759553 -0.575976 5 1 0 0.231601 -2.023963 -1.270638 6 6 0 -0.661431 -0.288272 -0.276135 7 1 0 -0.922342 0.247572 -1.186291 8 1 0 -1.460745 -0.110601 0.438091 9 6 0 0.661431 0.288272 0.276135 10 1 0 1.460745 0.110601 -0.438091 11 1 0 0.922342 -0.247572 1.186291 12 6 0 0.549781 1.759553 0.575976 13 1 0 -0.231601 2.023963 1.270638 14 6 0 1.309271 2.702639 0.059559 15 1 0 2.090312 2.489660 -0.648386 16 1 0 1.183310 3.738349 0.313035 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481234 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512947781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.692174744 A.U. after 12 cycles Convg = 0.4318D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000070175 -0.000746127 0.001639810 2 1 0.000871604 0.000362428 -0.000593013 3 1 0.000253038 0.001418878 -0.000960664 4 6 0.001117488 -0.002139505 -0.000756531 5 1 -0.001338218 -0.000469649 -0.000010338 6 6 -0.005012088 0.002018917 -0.000499722 7 1 0.001301586 -0.000112144 0.000642224 8 1 0.000756954 -0.000896280 -0.000280101 9 6 0.005012088 -0.002018917 0.000499722 10 1 -0.000756954 0.000896280 0.000280101 11 1 -0.001301586 0.000112144 -0.000642224 12 6 -0.001117488 0.002139505 0.000756531 13 1 0.001338218 0.000469649 0.000010338 14 6 0.000070175 0.000746127 -0.001639810 15 1 -0.000253038 -0.001418878 0.000960664 16 1 -0.000871604 -0.000362428 0.000593013 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012088 RMS 0.001427764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317652 RMS 0.000813545 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532792D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699646 RMS(Int)= 0.00211505 Iteration 2 RMS(Cart)= 0.00283414 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 6.77D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R2 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A3 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D2 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D3 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D4 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D5 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D8 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D9 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.01000 D10 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D11 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D19 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D20 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.01000 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.188085 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.179624 0.899771 0.039783 2 1 0 -3.070478 -0.137485 -0.214497 3 1 0 -3.918705 1.127029 0.786545 4 6 0 -2.464755 1.838022 -0.543078 5 1 0 -1.743258 1.567404 -1.296462 6 6 0 -2.562435 3.312252 -0.245781 7 1 0 -2.745549 3.862640 -1.164649 8 1 0 -3.397529 3.504845 0.420484 9 6 0 -1.257517 3.848284 0.393194 10 1 0 -0.422424 3.655691 -0.273071 11 1 0 -1.074403 3.297896 1.312062 12 6 0 -1.355198 5.322513 0.690491 13 1 0 -2.076694 5.593132 1.443874 14 6 0 -0.640328 6.260765 0.107629 15 1 0 0.098752 6.033506 -0.639132 16 1 0 -0.749474 7.298021 0.361910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073532 0.000000 3 H 1.074960 1.822243 0.000000 4 C 1.315706 2.092247 2.094607 0.000000 5 H 2.072301 2.416363 3.043914 1.077673 0.000000 6 C 2.506498 3.487087 2.771346 1.507077 2.195330 7 H 3.227642 4.124242 3.559075 2.136416 2.508001 8 H 2.641747 3.711702 2.461632 2.139350 3.072164 9 C 3.537389 4.420687 3.826469 2.524912 2.879808 10 H 3.910899 4.626425 4.443073 2.747351 2.674486 11 H 3.435353 4.256353 3.616473 2.739681 3.200994 12 C 4.828313 5.794202 4.917609 3.859338 4.266077 13 H 5.021510 6.047956 4.875567 4.266077 4.881301 14 C 5.932359 6.851788 6.128941 4.828313 5.021510 15 H 6.128941 6.950214 6.499694 4.917609 4.875567 16 H 6.851788 7.810637 6.950214 5.794202 6.047956 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.085533 1.750926 0.000000 9 C 1.548687 2.154372 2.167567 0.000000 10 H 2.167567 2.496928 3.058599 1.085533 0.000000 11 H 2.154372 3.040684 2.496928 1.086635 1.750926 12 C 2.524912 2.739681 2.747351 1.507077 2.139350 13 H 2.879808 3.200994 2.674486 2.195330 3.072164 14 C 3.537389 3.435353 3.910899 2.506498 2.641747 15 H 3.826469 3.616473 4.443073 2.771346 2.461632 16 H 4.420687 4.256353 4.626425 3.487087 3.711702 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 3.559075 2.094607 3.043914 1.074960 0.000000 16 H 4.124242 2.092247 2.416363 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269648 -2.680497 -0.033923 2 1 0 -1.160502 -3.717753 -0.288203 3 1 0 -2.008728 -2.453238 0.712838 4 6 0 -0.554779 -1.742245 -0.616784 5 1 0 0.166718 -2.012864 -1.370168 6 6 0 -0.652459 -0.268016 -0.319488 7 1 0 -0.835573 0.282372 -1.238355 8 1 0 -1.487553 -0.075423 0.346778 9 6 0 0.652459 0.268016 0.319488 10 1 0 1.487553 0.075423 -0.346778 11 1 0 0.835573 -0.282372 1.238355 12 6 0 0.554779 1.742245 0.616784 13 1 0 -0.166718 2.012864 1.370168 14 6 0 1.269648 2.680497 0.033923 15 1 0 2.008728 2.453238 -0.712838 16 1 0 1.160502 3.717753 0.288203 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220177 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938100675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.692458176 A.U. after 11 cycles Convg = 0.3239D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001360807 -0.000599696 0.000020891 2 1 0.000728784 0.000080234 0.000231635 3 1 0.000484177 0.000493043 0.000083632 4 6 -0.000169734 -0.000565197 -0.002100285 5 1 0.000114033 -0.000206323 0.000821652 6 6 -0.002250101 0.000748465 -0.000372068 7 1 0.000323514 -0.000417460 0.000448241 8 1 0.000485172 -0.000441575 0.000061077 9 6 0.002250101 -0.000748465 0.000372068 10 1 -0.000485172 0.000441575 -0.000061077 11 1 -0.000323514 0.000417460 -0.000448241 12 6 0.000169734 0.000565197 0.002100285 13 1 -0.000114033 0.000206323 -0.000821652 14 6 0.001360807 0.000599696 -0.000020891 15 1 -0.000484177 -0.000493043 -0.000083632 16 1 -0.000728784 -0.000080234 -0.000231635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250101 RMS 0.000802426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032720 RMS 0.000475288 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48881385D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14355 -0.00641 Iteration 1 RMS(Cart)= 0.00877880 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R2 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A3 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D2 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D3 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D4 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D5 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D6 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D9 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D10 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D11 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D19 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D23 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D25 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.022210 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.182213 0.904130 0.035608 2 1 0 -3.059118 -0.135163 -0.202744 3 1 0 -3.916881 1.136903 0.784762 4 6 0 -2.470229 1.841090 -0.553913 5 1 0 -1.738711 1.567307 -1.295540 6 6 0 -2.564796 3.315822 -0.247617 7 1 0 -2.745771 3.872985 -1.161584 8 1 0 -3.396784 3.503579 0.422836 9 6 0 -1.255156 3.844713 0.395030 10 1 0 -0.423168 3.656957 -0.275423 11 1 0 -1.074181 3.287550 1.308997 12 6 0 -1.349724 5.319445 0.701326 13 1 0 -2.081241 5.593228 1.442953 14 6 0 -0.637739 6.256406 0.111804 15 1 0 0.096928 6.023632 -0.637349 16 1 0 -0.760835 7.295698 0.350156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073356 0.000000 3 H 1.074779 1.824576 0.000000 4 C 1.316189 2.091815 2.093020 0.000000 5 H 2.072548 2.415798 3.042585 1.077072 0.000000 6 C 2.505530 3.486497 2.764349 1.509170 2.199514 7 H 3.230767 4.133136 3.556108 2.138641 2.519576 8 H 2.636877 3.707534 2.450029 2.139255 3.074275 9 C 3.534086 4.410332 3.816923 2.528122 2.877226 10 H 3.909875 4.618840 4.436292 2.750524 2.671690 11 H 3.427246 4.235599 3.602922 2.740735 3.191308 12 C 4.826614 5.787238 4.908249 3.863950 4.268175 13 H 5.018008 6.039787 4.864321 4.268175 4.881056 14 C 5.926805 6.842088 6.116776 4.826614 5.018008 15 H 6.116776 6.933993 6.481757 4.908249 4.864321 16 H 6.842088 7.797789 6.933993 5.787238 6.039787 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084879 1.752332 0.000000 9 C 1.551734 2.155407 2.168805 0.000000 10 H 2.168805 2.495282 3.058346 1.084879 0.000000 11 H 2.155407 3.039855 2.495282 1.085596 1.752332 12 C 2.528122 2.740735 2.750524 1.509170 2.139255 13 H 2.877226 3.191308 2.671690 2.199514 3.074275 14 C 3.534086 3.427246 3.909875 2.505530 2.636877 15 H 3.816923 3.602922 4.436292 2.764349 2.450029 16 H 4.410332 4.235599 4.618840 3.486497 3.707534 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 3.556108 2.093020 3.042585 1.074779 0.000000 16 H 4.133136 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272237 -2.676138 -0.038098 2 1 0 -1.149142 -3.715431 -0.276450 3 1 0 -2.006904 -2.443364 0.711055 4 6 0 -0.560252 -1.739177 -0.627620 5 1 0 0.171265 -2.012960 -1.369246 6 6 0 -0.654820 -0.264446 -0.321323 7 1 0 -0.835795 0.292717 -1.235291 8 1 0 -1.486808 -0.076689 0.349129 9 6 0 0.654820 0.264446 0.321323 10 1 0 1.486808 0.076689 -0.349129 11 1 0 0.835795 -0.292717 1.235291 12 6 0 0.560252 1.739177 0.627620 13 1 0 -0.171265 2.012960 1.369246 14 6 0 1.272237 2.676138 0.038098 15 1 0 2.006904 2.443364 -0.711055 16 1 0 1.149142 3.715431 0.276450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578620712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000199706 -0.000009543 0.000288039 2 1 -0.000211835 -0.000000432 -0.000229994 3 1 -0.000062468 0.000063901 -0.000213534 4 6 0.000616271 -0.000032982 0.000740229 5 1 -0.000268969 0.000092896 -0.000139175 6 6 -0.000858718 0.000054695 -0.000699271 7 1 -0.000036871 0.000051541 0.000053375 8 1 0.000053484 -0.000166239 -0.000018213 9 6 0.000858718 -0.000054695 0.000699271 10 1 -0.000053484 0.000166239 0.000018213 11 1 0.000036871 -0.000051541 -0.000053375 12 6 -0.000616271 0.000032982 -0.000740229 13 1 0.000268969 -0.000092896 0.000139175 14 6 -0.000199706 0.000009543 -0.000288039 15 1 0.000062468 -0.000063901 0.000213534 16 1 0.000211835 0.000000432 0.000229994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858718 RMS 0.000327269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552723 RMS 0.000150746 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94937785D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28974 -0.14796 0.10025 Iteration 1 RMS(Cart)= 0.01253536 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R2 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A3 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D2 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D3 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D4 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D5 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 0.96521 -0.00012 0.01548 -0.00034 0.01515 0.98036 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D11 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D19 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D20 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D23 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D24 -0.96521 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D25 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.027000 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.467958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186857 0.899448 0.033717 2 1 0 -3.066706 -0.139202 -0.209017 3 1 0 -3.930114 1.132822 0.773973 4 6 0 -2.466055 1.836265 -0.545372 5 1 0 -1.730491 1.563450 -1.283070 6 6 0 -2.566446 3.311161 -0.241492 7 1 0 -2.760059 3.865349 -1.154614 8 1 0 -3.393279 3.493580 0.436550 9 6 0 -1.253506 3.849374 0.388905 10 1 0 -0.426673 3.666956 -0.289137 11 1 0 -1.059894 3.295187 1.302027 12 6 0 -1.353898 5.324271 0.692785 13 1 0 -2.089462 5.597085 1.430482 14 6 0 -0.633095 6.261087 0.113696 15 1 0 0.110161 6.027714 -0.626560 16 1 0 -0.753246 7.299737 0.356430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074650 1.824770 0.000000 4 C 1.316254 2.091981 2.092600 0.000000 5 H 2.072638 2.416213 3.042237 1.076884 0.000000 6 C 2.505396 3.486591 2.763317 1.509219 2.199590 7 H 3.223485 4.126089 3.543329 2.138877 2.524925 8 H 2.633325 3.704120 2.444427 2.137898 3.073655 9 C 3.544865 4.421984 3.833036 2.528983 2.872013 10 H 3.921982 4.632821 4.452654 2.752483 2.666942 11 H 3.445598 4.255064 3.632193 2.742011 3.182976 12 C 4.834580 5.796248 4.920541 3.864727 4.264926 13 H 5.022253 6.045490 4.873259 4.264926 4.874673 14 C 5.939298 6.854947 6.132324 4.834580 5.022253 15 H 6.132324 6.949653 6.499637 4.920541 4.873259 16 H 6.854947 7.810866 6.949653 5.796248 6.045490 6 7 8 9 10 6 C 0.000000 7 H 1.085543 0.000000 8 H 1.084744 1.752422 0.000000 9 C 1.552702 2.156944 2.169674 0.000000 10 H 2.169674 2.496617 3.058991 1.084744 0.000000 11 H 2.156944 3.041502 2.496617 1.085543 1.752422 12 C 2.528983 2.742011 2.752483 1.509219 2.137898 13 H 2.872013 3.182976 2.666942 2.199590 3.073655 14 C 3.544865 3.445598 3.921982 2.505396 2.633325 15 H 3.833036 3.632193 4.452654 2.763317 2.444427 16 H 4.421984 4.255064 4.632821 3.486591 3.704120 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524925 1.076884 0.000000 14 C 3.223485 1.316254 2.072638 0.000000 15 H 3.543329 2.092600 3.042237 1.074650 0.000000 16 H 4.126089 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276881 -2.680819 -0.039990 2 1 0 -1.156730 -3.719469 -0.282723 3 1 0 -2.020138 -2.447446 0.700267 4 6 0 -0.556078 -1.744003 -0.619079 5 1 0 0.179486 -2.016817 -1.356776 6 6 0 -0.656470 -0.269107 -0.315198 7 1 0 -0.850083 0.285081 -1.228321 8 1 0 -1.483303 -0.086688 0.362843 9 6 0 0.656470 0.269107 0.315198 10 1 0 1.483303 0.086688 -0.362843 11 1 0 0.850083 -0.285081 1.228321 12 6 0 0.556078 1.744003 0.619079 13 1 0 -0.179486 2.016817 1.356776 14 6 0 1.276881 2.680819 0.039990 15 1 0 2.020138 2.447446 -0.700267 16 1 0 1.156730 3.719469 0.282723 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364391 1.3627374 1.3452944 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628403604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000132652 0.000082226 -0.000037028 2 1 -0.000021184 0.000004439 -0.000009065 3 1 -0.000003667 -0.000012292 -0.000006330 4 6 -0.000139292 0.000045451 0.000140965 5 1 0.000019440 0.000023406 -0.000033314 6 6 -0.000050019 -0.000242775 -0.000021163 7 1 0.000080190 0.000038736 -0.000019338 8 1 0.000003508 0.000032480 0.000026961 9 6 0.000050019 0.000242775 0.000021163 10 1 -0.000003508 -0.000032480 -0.000026961 11 1 -0.000080190 -0.000038736 0.000019338 12 6 0.000139292 -0.000045451 -0.000140965 13 1 -0.000019440 -0.000023406 0.000033314 14 6 -0.000132652 -0.000082226 0.000037028 15 1 0.000003667 0.000012292 0.000006330 16 1 0.000021184 -0.000004439 0.000009065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242775 RMS 0.000076878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151896 RMS 0.000044176 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2683D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18191787D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325269 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 5.97D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A3 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D2 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D3 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D4 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D5 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D8 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D11 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D19 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D22 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D23 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D24 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D25 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007773 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185201 0.900517 0.034710 2 1 0 -3.065566 -0.138141 -0.208236 3 1 0 -3.926534 1.133748 0.776931 4 6 0 -2.466632 1.837385 -0.546786 5 1 0 -1.733001 1.564675 -1.286501 6 6 0 -2.566067 3.312076 -0.243117 7 1 0 -2.755946 3.866801 -1.156717 8 1 0 -3.394294 3.495947 0.432867 9 6 0 -1.253886 3.848460 0.390530 10 1 0 -0.425658 3.664588 -0.285454 11 1 0 -1.064007 3.293734 1.304130 12 6 0 -1.353320 5.323150 0.694199 13 1 0 -2.086952 5.595861 1.433914 14 6 0 -0.634752 6.260019 0.112703 15 1 0 0.106582 6.026787 -0.629518 16 1 0 -0.754386 7.298677 0.355649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091899 2.092521 0.000000 5 H 2.072580 2.416189 3.042209 1.076924 0.000000 6 C 2.505221 3.486361 2.763418 1.508912 2.199104 7 H 3.225307 4.127353 3.546667 2.138749 2.522508 8 H 2.634105 3.704818 2.445740 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.918887 4.629885 4.448589 2.751825 2.668497 11 H 3.440695 4.251030 3.624574 2.741204 3.185681 12 C 4.832225 5.794125 4.917251 3.863944 4.265380 13 H 5.020973 6.044263 4.870948 4.265380 4.876104 14 C 5.935919 6.851884 6.128269 4.832225 5.020973 15 H 6.128269 6.945959 6.495071 4.917251 4.870948 16 H 6.851884 7.808059 6.945959 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084769 0.000000 11 H 2.156500 3.040860 2.496043 1.085559 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624574 4.448589 2.763418 2.445740 16 H 4.419694 4.251030 4.629885 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275225 -2.679751 -0.038996 2 1 0 -1.155590 -3.718409 -0.281942 3 1 0 -2.016558 -2.446519 0.703224 4 6 0 -0.556656 -1.742882 -0.620493 5 1 0 0.176976 -2.015593 -1.360207 6 6 0 -0.656091 -0.268192 -0.316824 7 1 0 -0.845969 0.286534 -1.230423 8 1 0 -1.484318 -0.084321 0.359161 9 6 0 0.656091 0.268192 0.316824 10 1 0 1.484318 0.084321 -0.359161 11 1 0 0.845969 -0.286534 1.230423 12 6 0 0.556656 1.742882 0.620493 13 1 0 -0.176976 2.015593 1.360207 14 6 0 1.275225 2.679751 0.038996 15 1 0 2.016558 2.446519 -0.703224 16 1 0 1.155590 3.718409 0.281942 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053275 1.3639169 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977082455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687580. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010804 -0.000024094 -0.000005462 2 1 0.000003375 0.000001489 0.000006595 3 1 -0.000005674 -0.000000829 0.000003149 4 6 0.000011819 0.000024502 0.000005629 5 1 0.000000609 -0.000002127 -0.000010057 6 6 -0.000052855 -0.000045803 -0.000039722 7 1 -0.000000740 0.000003014 0.000002088 8 1 0.000012468 0.000015361 0.000001976 9 6 0.000052855 0.000045803 0.000039722 10 1 -0.000012468 -0.000015361 -0.000001976 11 1 0.000000740 -0.000003014 -0.000002088 12 6 -0.000011819 -0.000024502 -0.000005629 13 1 -0.000000609 0.000002127 0.000010057 14 6 0.000010804 0.000024094 0.000005462 15 1 0.000005674 0.000000829 -0.000003149 16 1 -0.000003375 -0.000001489 -0.000006595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052855 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059775 RMS 0.000010275 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52199511D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99732 0.00085 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017124 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R2 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A3 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D2 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D3 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D4 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D5 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D11 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D19 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D23 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D24 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D25 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036702D-08 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) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8675 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8227 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9726 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4122 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2258 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8156 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2691 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2258 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185201 0.900517 0.034710 2 1 0 -3.065566 -0.138141 -0.208236 3 1 0 -3.926534 1.133748 0.776931 4 6 0 -2.466632 1.837385 -0.546786 5 1 0 -1.733001 1.564675 -1.286501 6 6 0 -2.566067 3.312076 -0.243117 7 1 0 -2.755946 3.866801 -1.156717 8 1 0 -3.394294 3.495947 0.432867 9 6 0 -1.253886 3.848460 0.390530 10 1 0 -0.425658 3.664588 -0.285454 11 1 0 -1.064007 3.293734 1.304130 12 6 0 -1.353320 5.323150 0.694199 13 1 0 -2.086952 5.595861 1.433914 14 6 0 -0.634752 6.260019 0.112703 15 1 0 0.106582 6.026787 -0.629518 16 1 0 -0.754386 7.298677 0.355649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091899 2.092521 0.000000 5 H 2.072580 2.416189 3.042209 1.076924 0.000000 6 C 2.505221 3.486361 2.763418 1.508912 2.199104 7 H 3.225307 4.127353 3.546667 2.138749 2.522508 8 H 2.634105 3.704818 2.445740 2.138014 3.073424 9 C 3.542168 4.419694 3.829101 2.528584 2.873614 10 H 3.918887 4.629885 4.448589 2.751825 2.668497 11 H 3.440695 4.251030 3.624574 2.741204 3.185681 12 C 4.832225 5.794125 4.917251 3.863944 4.265380 13 H 5.020973 6.044263 4.870948 4.265380 4.876104 14 C 5.935919 6.851884 6.128269 4.832225 5.020973 15 H 6.128269 6.945959 6.495071 4.917251 4.870948 16 H 6.851884 7.808059 6.945959 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084769 0.000000 11 H 2.156500 3.040860 2.496043 1.085559 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624574 4.448589 2.763418 2.445740 16 H 4.419694 4.251030 4.629885 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275225 -2.679751 -0.038996 2 1 0 -1.155590 -3.718409 -0.281942 3 1 0 -2.016558 -2.446519 0.703224 4 6 0 -0.556656 -1.742882 -0.620493 5 1 0 0.176976 -2.015593 -1.360207 6 6 0 -0.656091 -0.268192 -0.316824 7 1 0 -0.845969 0.286534 -1.230423 8 1 0 -1.484318 -0.084321 0.359161 9 6 0 0.656091 0.268192 0.316824 10 1 0 1.484318 0.084321 -0.359161 11 1 0 0.845969 -0.286534 1.230423 12 6 0 0.556656 1.742882 0.620493 13 1 0 -0.176976 2.015593 1.360207 14 6 0 1.275225 2.679751 0.038996 15 1 0 2.016558 2.446519 -0.703224 16 1 0 1.155590 3.718409 0.281942 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053275 1.3639169 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.396010 0.399805 0.544571 -0.040980 -0.080102 2 H 0.396010 0.466151 -0.021668 -0.051141 -0.002115 0.002628 3 H 0.399805 -0.021668 0.469531 -0.054808 0.002310 -0.001951 4 C 0.544571 -0.051141 -0.054808 5.268853 0.398238 0.273842 5 H -0.040980 -0.002115 0.002310 0.398238 0.459301 -0.040147 6 C -0.080102 0.002628 -0.001951 0.273842 -0.040147 5.462989 7 H 0.000950 -0.000059 0.000058 -0.045509 -0.000553 0.382656 8 H 0.001785 0.000055 0.002263 -0.049643 0.002211 0.391661 9 C 0.000763 -0.000070 0.000056 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000000 0.000003 -0.000107 0.001403 -0.043498 11 H 0.000918 -0.000010 0.000062 0.000959 0.000209 -0.049134 12 C -0.000055 0.000001 -0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000182 0.000918 -0.000055 2 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 3 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 4 C -0.045509 -0.049643 -0.082180 -0.000107 0.000959 0.004460 5 H -0.000553 0.002211 -0.000137 0.001403 0.000209 -0.000032 6 C 0.382656 0.391661 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.500985 -0.022574 -0.049134 -0.001045 0.003368 0.000959 8 H -0.022574 0.499274 -0.043498 0.002813 -0.001045 -0.000107 9 C -0.049134 -0.043498 5.462989 0.391661 0.382656 0.273842 10 H -0.001045 0.002813 0.391661 0.499274 -0.022574 -0.049643 11 H 0.003368 -0.001045 0.382656 -0.022574 0.500985 -0.045509 12 C 0.000959 -0.000107 0.273842 -0.049643 -0.045509 5.268853 13 H 0.000209 0.001403 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000918 0.000182 -0.080102 0.001785 0.000950 0.544571 15 H 0.000062 0.000003 -0.001951 0.002263 0.000058 -0.054808 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.419405 2 H 0.210218 3 H 0.204339 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7480 YY= -38.1638 ZZ= -39.2752 XY= -0.3051 XZ= -3.2602 YZ= 0.1971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6856 YY= 0.8986 ZZ= -0.2129 XY= -0.3051 XZ= -3.2602 YZ= 0.1971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.1108 YYYY= -830.8439 ZZZZ= -104.7620 XXXY= -188.8317 XXXZ= -31.1316 YYYX= -165.4984 YYYZ= -35.9976 ZZZX= -20.4553 ZZZY= -49.2805 XXYY= -196.0024 XXZZ= -62.8731 YYZZ= -173.3300 XXYZ= -29.7592 YYXZ= -19.4743 ZZXY= -68.1511 N-N= 2.130977082455D+02 E-N=-9.643706283581D+02 KE= 2.312831655067D+02 Symmetry AG KE= 1.171603307274D+02 Symmetry AU KE= 1.141228347793D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\04-Mar-2013\0\\# opt hf/3-21g geom=connectivity\\1,5-hexadiene anti- optimisation\\0,1\ C,-3.1852007215,0.9005168049,0.0347099307\H,-3.065566466,-0.1381411943 ,-0.2082360065\H,-3.9265341719,1.1337484608,0.776930733\C,-2.466632177 5,1.8373852845,-0.546786166\H,-1.7330005298,1.5646749712,-1.2865009326 \C,-2.5660667915,3.3120757895,-0.2431174245\H,-2.7559456544,3.86680147 16,-1.1567168253\H,-3.3942944886,3.4959472008,0.4328669489\C,-1.253885 612,3.8484597014,0.3905301936\H,-0.4256579149,3.6645882901,-0.28545417 98\H,-1.0640067491,3.2937340192,1.3041295944\C,-1.353320226,5.32315020 64,0.6941989351\H,-2.0869518737,5.5958605197,1.4339137018\C,-0.6347516 82,6.260018686,0.1127028384\H,0.1065817684,6.0267870301,-0.6295179639\ H,-0.7543859375,7.2986766852,0.3556487756\\Version=EM64L-G09RevC.01\St ate=1-AG\HF=-231.6925353\RMSD=3.298e-09\RMSF=1.891e-05\Dipole=0.,0.,0. \Quadrupole=-0.509763,0.6680526,-0.1582896,-0.2268553,-2.4238843,0.146 5326\PG=CI [X(C6H10)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 1 minutes 18.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 4 18:29:06 2013.