Entering Link 1 = C:\G09W\l1.exe PID= 3216. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\1-5hexadiene_anti2. chk -------------------------------- # 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.26448 -1.91999 0.3252 H -1.23166 -1.98586 0.7781 C 0.50025 -0.58331 0.33355 H 1.10571 -0.52428 1.21379 H 1.12458 -0.52417 -0.53341 C -0.505 0.58328 0.32277 H -1.11046 0.52425 -0.55748 H -1.12933 0.52414 1.18972 C 0.25973 1.91997 0.33111 H 1.2169 1.98578 0.8048 C -0.27961 3.0129 -0.2615 H 0.25173 3.94163 -0.2557 H -1.23679 2.94709 -0.73519 C 0.28753 -3.01285 -0.25576 H -0.2438 -3.94158 -0.26156 H 1.25472 -2.94698 -0.70866 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(1,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(14,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,14,16) -179.9999 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -179.9999 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 0.0001 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -90.0 estimate D2E/DX2 ! ! D26 D(6,9,11,12) -179.9998 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0002 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 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 -0.264480 -1.919995 0.325203 2 1 0 -1.231663 -1.985864 0.778104 3 6 0 0.500250 -0.583313 0.333548 4 1 0 1.105712 -0.524282 1.213792 5 1 0 1.124581 -0.524169 -0.533408 6 6 0 -0.505003 0.583285 0.322767 7 1 0 -1.110465 0.524254 -0.557478 8 1 0 -1.129334 0.524141 1.189723 9 6 0 0.259728 1.919967 0.331112 10 1 0 1.216903 1.985776 0.804804 11 6 0 -0.279613 3.012896 -0.261495 12 1 0 0.251727 3.941629 -0.255699 13 1 0 -1.236789 2.947088 -0.735186 14 6 0 0.287534 -3.012849 -0.255760 15 1 0 -0.243805 -3.941582 -0.261559 16 1 0 1.254717 -2.946981 -0.708659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.845902 2.148263 3.024610 2.468846 8 H 2.732978 2.545589 2.148263 2.468846 3.024610 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 H 4.204707 4.665845 2.708485 2.545589 2.845902 11 C 4.967682 5.193724 3.727598 4.075197 3.815302 12 H 5.912914 6.197126 4.569910 4.778395 4.558767 13 H 5.075264 5.159853 4.077159 4.619116 4.203142 14 C 1.355200 2.105120 2.509019 3.003658 2.640315 15 H 2.105120 2.425200 3.490808 3.959267 3.691218 16 H 2.105120 3.052261 2.691159 3.096367 2.432625 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 2.272510 3.067328 2.790944 1.070000 0.000000 11 C 2.509019 2.640315 3.003658 1.355200 2.105120 12 H 3.490808 3.691218 3.959267 2.105120 2.425200 13 H 2.691159 2.432624 3.096367 2.105120 3.052261 14 C 3.727598 3.815302 4.075197 4.967682 5.193724 15 H 4.569910 4.558767 4.778395 5.912914 6.197126 16 H 4.077159 4.203143 4.619117 5.075264 5.159853 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.954570 6.170434 0.000000 15 H 6.954571 7.898773 6.975967 1.070000 0.000000 16 H 6.170434 6.975966 6.399089 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444560 1.886107 0.204111 2 1 0 1.408681 1.859609 0.667434 3 6 0 -0.444560 0.628702 0.204111 4 1 0 -1.062324 0.628702 1.077762 5 1 0 -1.062325 0.628702 -0.669540 6 6 0 0.444560 -0.628702 0.204111 7 1 0 1.062325 -0.628702 -0.669540 8 1 0 1.062324 -0.628702 1.077762 9 6 0 -0.444560 -1.886107 0.204111 10 1 0 -1.408681 -1.859609 0.667434 11 6 0 -0.005885 -3.026184 -0.382708 12 1 0 -0.623651 -3.899835 -0.382710 13 1 0 0.958236 -3.052682 -0.846031 14 6 0 0.005885 3.026184 -0.382708 15 1 0 0.623651 3.899835 -0.382710 16 1 0 -0.958236 3.052682 -0.846031 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999502 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.0228538558 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 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=4687432. SCF Done: E(RHF) = -231.680423484 A.U. after 11 cycles Convg = 0.7196D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279350 0.398170 0.277474 -0.046700 -0.044267 -0.079922 2 H 0.398170 0.446715 -0.032732 0.001077 0.001708 -0.002079 3 C 0.277474 -0.032732 5.451894 0.385055 0.390349 0.235495 4 H -0.046700 0.001077 0.385055 0.500974 -0.022764 -0.047788 5 H -0.044267 0.001708 0.390349 -0.022764 0.482023 -0.043420 6 C -0.079922 -0.002079 0.235495 -0.047788 -0.043420 5.451894 7 H 0.000213 0.000480 -0.043420 0.003161 -0.001327 0.390349 8 H -0.000954 0.001798 -0.047788 -0.001736 0.003161 0.385055 9 C 0.004623 0.000011 -0.079922 -0.000954 0.000213 0.277474 10 H 0.000011 0.000002 -0.002079 0.001798 0.000480 -0.032732 11 C -0.000070 -0.000001 0.002988 0.000064 0.000156 -0.085221 12 H 0.000000 0.000000 -0.000073 0.000001 -0.000003 0.002660 13 H 0.000000 0.000000 0.000022 0.000001 0.000007 -0.001515 14 C 0.540279 -0.038747 -0.085221 -0.001315 -0.000123 0.002988 15 H -0.051098 -0.001298 0.002660 -0.000060 0.000062 -0.000073 16 H -0.054058 0.001977 -0.001515 0.000265 0.001594 0.000022 7 8 9 10 11 12 1 C 0.000213 -0.000954 0.004623 0.000011 -0.000070 0.000000 2 H 0.000480 0.001798 0.000011 0.000002 -0.000001 0.000000 3 C -0.043420 -0.047788 -0.079922 -0.002079 0.002988 -0.000073 4 H 0.003161 -0.001736 -0.000954 0.001798 0.000064 0.000001 5 H -0.001327 0.003161 0.000213 0.000480 0.000156 -0.000003 6 C 0.390349 0.385055 0.277474 -0.032732 -0.085221 0.002660 7 H 0.482023 -0.022764 -0.044267 0.001708 -0.000123 0.000062 8 H -0.022764 0.500974 -0.046700 0.001077 -0.001315 -0.000060 9 C -0.044267 -0.046700 5.279350 0.398170 0.540279 -0.051098 10 H 0.001708 0.001077 0.398170 0.446715 -0.038747 -0.001298 11 C -0.000123 -0.001315 0.540279 -0.038747 5.213507 0.393695 12 H 0.000062 -0.000060 -0.051098 -0.001298 0.393695 0.465166 13 H 0.001594 0.000265 -0.054058 0.001977 0.400240 -0.018942 14 C 0.000156 0.000064 -0.000070 -0.000001 0.000000 0.000000 15 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.000007 0.000001 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.540279 -0.051098 -0.054058 2 H 0.000000 -0.038747 -0.001298 0.001977 3 C 0.000022 -0.085221 0.002660 -0.001515 4 H 0.000001 -0.001315 -0.000060 0.000265 5 H 0.000007 -0.000123 0.000062 0.001594 6 C -0.001515 0.002988 -0.000073 0.000022 7 H 0.001594 0.000156 -0.000003 0.000007 8 H 0.000265 0.000064 0.000001 0.000001 9 C -0.054058 -0.000070 0.000000 0.000000 10 H 0.001977 -0.000001 0.000000 0.000000 11 C 0.400240 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.462601 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.393695 0.400240 15 H 0.000000 0.393695 0.465166 -0.018942 16 H 0.000000 0.400240 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.223050 2 H 0.222919 3 C -0.453186 4 H 0.228921 5 H 0.232151 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.209889 13 H 0.207809 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000132 3 C 0.007886 6 C 0.007886 9 C -0.000132 11 C -0.007755 14 C -0.007755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1187 YY= -39.5962 ZZ= -40.8261 XY= 0.6773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0616 YY= -0.4158 ZZ= -1.6458 XY= 0.6773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0820 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2509 XYZ= 5.7013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.8282 YYYY= -1078.6487 ZZZZ= -82.5186 XXXY= -19.7037 XXXZ= 0.0000 YYYX= 2.2151 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.4085 XXZZ= -28.8837 YYZZ= -217.7134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.4255 N-N= 2.110228538558D+02 E-N=-9.601092228099D+02 KE= 2.311245369524D+02 Symmetry A KE= 1.168878142481D+02 Symmetry B KE= 1.142367227043D+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 0.042892365 -0.032954686 -0.028153859 2 1 -0.001978570 0.003412280 0.003146254 3 6 -0.034243141 -0.014356080 0.002609314 4 1 0.006883363 0.001249634 0.008826085 5 1 0.006891905 -0.000414628 -0.006036715 6 6 0.034178783 0.014355696 0.003350088 7 1 -0.006759927 0.000415417 -0.006184094 8 1 -0.007072367 -0.001250763 0.008675210 9 6 -0.042274384 0.032958379 -0.029069361 10 1 0.001910165 -0.003412689 0.003187810 11 6 0.028475995 -0.039031452 0.025086149 12 1 -0.003127442 0.004279915 -0.002407750 13 1 -0.001364473 0.004347525 -0.002594399 14 6 -0.029011179 0.039028254 0.024470356 15 1 0.003178717 -0.004279609 -0.002340199 16 1 0.001420191 -0.004347192 -0.002564888 ------------------------------------------------------------------- Cartesian Forces: Max 0.042892365 RMS 0.018669669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847520 RMS 0.009129275 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=-1.52240898D-02 EMin= 2.36824137D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859808 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R2 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A2 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A3 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A4 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A9 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A13 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D2 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D3 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D4 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D5 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D6 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D7 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D8 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D9 -3.14159 -0.00038 0.00000 -0.00980 -0.00983 3.13177 D10 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D11 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D12 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D13 -3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D14 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D15 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D16 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D17 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D18 -3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D19 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D20 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D21 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D22 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D23 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D24 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D25 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D26 -3.14159 -0.00038 0.00000 -0.00980 -0.00983 3.13177 D27 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D28 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D29 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.142237 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211512 -1.947341 0.321823 2 1 0 -1.157439 -2.003525 0.827279 3 6 0 0.494357 -0.596381 0.334462 4 1 0 1.115236 -0.529764 1.222160 5 1 0 1.133762 -0.533226 -0.536283 6 6 0 -0.499131 0.596352 0.323810 7 1 0 -1.119582 0.533311 -0.560549 8 1 0 -1.139036 0.529622 1.197883 9 6 0 0.206845 1.947313 0.326592 10 1 0 1.141635 2.003430 0.852366 11 6 0 -0.265532 3.021105 -0.266067 12 1 0 0.261424 3.955063 -0.231026 13 1 0 -1.192565 2.990343 -0.805245 14 6 0 0.273555 -3.021057 -0.260635 15 1 0 -0.254034 -3.955018 -0.237104 16 1 0 1.212016 -2.990227 -0.779663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073974 0.000000 3 C 1.524304 2.225163 0.000000 4 H 2.140185 2.737326 1.085328 0.000000 5 H 2.132095 3.044779 1.082139 1.758544 0.000000 6 C 2.559903 2.728775 1.552335 2.163643 2.163804 7 H 2.785104 2.891892 2.163804 3.050015 2.493121 8 H 2.786239 2.560180 2.163643 2.490909 3.050015 9 C 3.917062 4.209641 2.559903 2.786239 2.785104 10 H 4.209641 4.619747 2.728775 2.560180 2.891892 11 C 5.003397 5.218985 3.744899 4.090233 3.829401 12 H 5.947073 6.215943 4.592349 4.791077 4.582455 13 H 5.158824 5.254054 4.124224 4.671988 4.230801 14 C 1.314311 2.065592 2.506381 3.018881 2.646741 15 H 2.084460 2.399454 3.488154 3.966953 3.704611 16 H 2.080220 3.028227 2.736203 3.173411 2.470265 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.524304 2.132095 2.140185 0.000000 10 H 2.225163 3.044779 2.737326 1.073974 0.000000 11 C 2.506381 2.646741 3.018881 1.314311 2.065592 12 H 3.488154 3.704611 3.966953 2.084460 2.399454 13 H 2.736203 2.470265 3.173411 2.080220 3.028227 14 C 3.744899 3.829401 4.090233 5.003397 5.218985 15 H 4.592349 4.582455 4.791077 5.947073 6.215943 16 H 4.124224 4.230801 4.671988 5.158824 5.254054 11 12 13 14 15 11 C 0.000000 12 H 1.072934 0.000000 13 H 1.072870 1.836980 0.000000 14 C 6.066165 6.976193 6.211524 0.000000 15 H 6.976193 7.926860 7.031477 1.072934 0.000000 16 H 6.211524 7.031477 6.445919 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026595 1.958351 0.201834 2 1 0 0.957668 2.101996 0.717479 3 6 0 -0.550246 0.547417 0.206762 4 1 0 -1.171704 0.422216 1.087700 5 1 0 -1.171576 0.425819 -0.670841 6 6 0 0.550246 -0.547417 0.206762 7 1 0 1.171576 -0.425819 -0.670841 8 1 0 1.171704 -0.422216 1.087700 9 6 0 -0.026595 -1.958351 0.201834 10 1 0 -0.957668 -2.101996 0.717479 11 6 0 0.550246 -2.982754 -0.385759 12 1 0 0.112380 -3.961837 -0.356471 13 1 0 1.476106 -2.865062 -0.914893 14 6 0 -0.550246 2.982754 -0.385759 15 1 0 -0.112380 3.961837 -0.356471 16 1 0 -1.476106 2.865062 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799302 1.2947870 1.2732418 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.3483133621 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.688587661 A.U. after 12 cycles Convg = 0.5517D-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 0.001869406 0.006276540 -0.000221813 2 1 -0.001004853 0.001234254 0.002538509 3 6 -0.006772947 -0.002033713 -0.000827023 4 1 0.000818952 0.000921816 0.000562525 5 1 0.002893754 0.001235906 0.000495598 6 6 0.006789226 0.002033811 -0.000680296 7 1 -0.002903781 -0.001235966 0.000432828 8 1 -0.000830909 -0.000921888 0.000544588 9 6 -0.001864171 -0.006276509 -0.000262944 10 1 0.000949798 -0.001234583 0.002559459 11 6 0.001485126 -0.000846454 -0.000207207 12 1 -0.001713979 0.001026437 -0.000884180 13 1 -0.000737471 0.002817678 -0.001489870 14 6 -0.001480306 0.000846483 -0.000239123 15 1 0.001732676 -0.001026325 -0.000847090 16 1 0.000769479 -0.002817487 -0.001473959 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789226 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871722 RMS 0.001852885 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=-8.19D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-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 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020282D-03 EMin= 2.34630994D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253988 RMS(Int)= 0.00755745 Iteration 2 RMS(Cart)= 0.00997620 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 1.69D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R2 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R9 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R10 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R11 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R12 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R13 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A2 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A3 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A4 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A8 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A13 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A14 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A15 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A16 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A17 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A20 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D2 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D3 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D4 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D5 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D6 2.57448 -0.00054 -0.00243 -0.14344 -0.14591 2.42857 D7 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D8 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D9 3.13177 -0.00043 -0.00055 -0.01881 -0.01942 3.11235 D10 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D11 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D12 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D13 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D14 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D15 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D16 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D17 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D18 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D19 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D20 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D21 2.57448 -0.00054 -0.00243 -0.14344 -0.14591 2.42857 D22 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D23 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D24 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D25 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D26 3.13177 -0.00043 -0.00055 -0.01881 -0.01942 3.11235 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D29 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.403249 0.001800 NO RMS Displacement 0.122973 0.001200 NO Predicted change in Energy=-1.761883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167080 -1.934454 0.367938 2 1 0 -1.023204 -2.023748 1.015669 3 6 0 0.508046 -0.579632 0.361189 4 1 0 1.132748 -0.487044 1.247172 5 1 0 1.154186 -0.495562 -0.506567 6 6 0 -0.513394 0.579600 0.350233 7 1 0 -1.140643 0.495643 -0.531286 8 1 0 -1.157084 0.486898 1.222506 9 6 0 0.161427 1.934420 0.371736 10 1 0 1.003362 2.023629 1.037816 11 6 0 -0.222766 2.974523 -0.335152 12 1 0 0.276055 3.922006 -0.262853 13 1 0 -1.053420 2.924037 -1.015688 14 6 0 0.232291 -2.974467 -0.330621 15 1 0 -0.267973 -3.921958 -0.269234 16 1 0 1.077448 -2.923893 -0.993053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077254 0.000000 3 C 1.513732 2.204210 0.000000 4 H 2.134854 2.657665 1.088022 0.000000 5 H 2.140307 3.064895 1.085157 1.753891 0.000000 6 C 2.537856 2.734982 1.545082 2.156853 2.161227 7 H 2.767996 2.958748 2.161227 3.049081 2.499868 8 H 2.751971 2.522707 2.156853 2.488474 3.049081 9 C 3.882798 4.181518 2.537856 2.751971 2.767996 10 H 4.181518 4.526446 2.734982 2.522707 2.958748 11 C 4.959385 5.239096 3.694725 4.040249 3.737228 12 H 5.906979 6.218897 4.550604 4.738546 4.510590 13 H 5.128835 5.348634 4.075495 4.640618 4.101997 14 C 1.314956 2.071866 2.507962 3.080183 2.650626 15 H 2.089579 2.413411 3.488665 4.007511 3.717399 16 H 2.092878 3.042690 2.766541 3.310574 2.477771 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.088022 1.753891 0.000000 9 C 1.513732 2.140307 2.134854 0.000000 10 H 2.204210 3.064895 2.657665 1.077254 0.000000 11 C 2.507962 2.650626 3.080183 1.314956 2.071866 12 H 3.488665 3.717399 4.007511 2.089579 2.413411 13 H 2.766541 2.477771 3.310574 2.092878 3.042690 14 C 3.694725 3.737228 4.040249 4.959385 5.239096 15 H 4.550604 4.510590 4.738546 5.906979 6.218897 16 H 4.075495 4.101997 4.640618 5.128835 5.348634 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.075018 1.824885 0.000000 14 C 5.966371 6.896945 6.075748 0.000000 15 H 6.896945 7.862810 6.931217 1.073207 0.000000 16 H 6.075748 6.931217 6.224098 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189183 1.932159 0.246886 2 1 0 1.039342 2.010460 0.903829 3 6 0 -0.503237 0.586151 0.232759 4 1 0 -1.138611 0.501688 1.111938 5 1 0 -1.140998 0.510351 -0.641930 6 6 0 0.503237 -0.586151 0.232759 7 1 0 1.140998 -0.510351 -0.641930 8 1 0 1.138611 -0.501688 1.111938 9 6 0 -0.189183 -1.932159 0.246886 10 1 0 -1.039342 -2.010460 0.903829 11 6 0 0.189183 -2.977181 -0.455879 12 1 0 -0.322559 -3.918150 -0.389032 13 1 0 1.027720 -2.937455 -1.127401 14 6 0 -0.189183 2.977181 -0.455879 15 1 0 0.322559 3.918150 -0.389032 16 1 0 -1.027720 2.937455 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937441 1.3154423 1.3105111 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.0453779169 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.690652118 A.U. after 12 cycles Convg = 0.4459D-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 0.000688899 0.002127688 0.001702805 2 1 0.000666954 -0.000347595 0.000662531 3 6 0.000287790 -0.001250801 -0.001742848 4 1 -0.000504895 0.000090616 0.000021089 5 1 0.000430796 -0.000169249 0.001036759 6 6 -0.000250085 0.001251026 -0.001748495 7 1 -0.000453086 0.000169116 0.001027235 8 1 0.000504322 -0.000090620 0.000031977 9 6 -0.000725510 -0.002127907 0.001687255 10 1 -0.000681108 0.000347511 0.000648018 11 6 0.000173777 0.000850879 -0.001601658 12 1 0.000255482 0.000044627 -0.000348717 13 1 0.000158320 0.000026825 0.000293422 14 6 -0.000139145 -0.000850672 -0.001605147 15 1 -0.000247892 -0.000044582 -0.000354159 16 1 -0.000164620 -0.000026862 0.000289931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127907 RMS 0.000884203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448607 RMS 0.000506102 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698792D-03 EMin= 1.28323787D-03 Quartic linear search produced a step of 0.82905. Iteration 1 RMS(Cart)= 0.15709807 RMS(Int)= 0.03593986 Iteration 2 RMS(Cart)= 0.06572825 RMS(Int)= 0.00202387 Iteration 3 RMS(Cart)= 0.00318554 RMS(Int)= 0.00004477 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004468 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004468 ClnCor: largest displacement from symmetrization is 5.87D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R2 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R9 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R10 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R11 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R12 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R13 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A2 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A3 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A4 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A7 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A13 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A14 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A15 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A16 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A17 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A20 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 1.37233 -0.00050 -0.14026 -0.12131 -0.26156 1.11077 D2 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D3 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D4 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D5 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D6 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D7 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D8 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D9 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D10 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D11 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D12 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D13 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D14 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D15 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D16 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D17 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D18 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D19 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D20 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D21 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D22 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D23 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D24 1.37233 -0.00050 -0.14026 -0.12131 -0.26156 1.11077 D25 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D26 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D27 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D28 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D29 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.561718 0.001800 NO RMS Displacement 0.217015 0.001200 NO Predicted change in Energy=-1.876777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069422 -1.929845 0.447533 2 1 0 -0.737803 -2.116535 1.273122 3 6 0 0.537251 -0.552021 0.420389 4 1 0 1.163336 -0.421125 1.301693 5 1 0 1.179711 -0.436178 -0.446803 6 6 0 -0.543871 0.551982 0.408784 7 1 0 -1.167452 0.436251 -0.472095 8 1 0 -1.188842 0.420973 1.276345 9 6 0 0.062073 1.929801 0.449202 10 1 0 0.712468 2.116383 1.289057 11 6 0 -0.136748 2.875670 -0.444531 12 1 0 0.324102 3.842015 -0.363320 13 1 0 -0.762524 2.729714 -1.306746 14 6 0 0.148655 -2.875598 -0.441820 15 1 0 -0.313840 -3.841954 -0.370705 16 1 0 0.792905 -2.729533 -1.290301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078510 0.000000 3 C 1.505718 2.191032 0.000000 4 H 2.127326 2.547462 1.088951 0.000000 5 H 2.142711 3.075484 1.085447 1.748637 0.000000 6 C 2.527067 2.811702 1.545245 2.158420 2.163151 7 H 2.765826 3.122033 2.163151 3.051883 2.504186 8 H 2.732467 2.577283 2.158420 2.498503 3.051883 9 C 3.861885 4.206123 2.527067 2.732467 2.765826 10 H 4.206123 4.474498 2.811702 2.577283 3.122033 11 C 4.888075 5.313539 3.598809 3.950743 3.563903 12 H 5.841807 6.269761 4.468466 4.653058 4.363711 13 H 5.026865 5.490215 3.929656 4.521137 3.812434 14 C 1.316418 2.074370 2.508669 3.177083 2.648372 15 H 2.094138 2.420533 3.489103 4.084242 3.719650 16 H 2.098375 3.047945 2.780894 3.490616 2.473982 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 H 1.088951 1.748637 0.000000 9 C 1.505718 2.142711 2.127326 0.000000 10 H 2.191032 3.075484 2.547462 1.078510 0.000000 11 C 2.508669 2.648372 3.177083 1.316418 2.074370 12 H 3.489103 3.719650 4.084242 2.094138 2.420533 13 H 2.780894 2.473982 3.490616 2.098375 3.047945 14 C 3.598809 3.563903 3.950743 4.888075 5.313539 15 H 4.468466 4.363711 4.653058 5.841807 6.269761 16 H 3.929656 3.812434 4.521137 5.026865 5.490215 11 12 13 14 15 11 C 0.000000 12 H 1.073686 0.000000 13 H 1.075320 1.818797 0.000000 14 C 5.758346 6.720363 5.744378 0.000000 15 H 6.720363 7.710409 6.653143 1.073686 0.000000 16 H 5.744378 6.653143 5.676532 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096644 1.928522 0.319526 2 1 0 0.758975 2.104576 1.152296 3 6 0 -0.531684 0.560587 0.285743 4 1 0 -1.169265 0.439828 1.160226 5 1 0 -1.166515 0.454951 -0.588344 6 6 0 0.531684 -0.560587 0.285743 7 1 0 1.166515 -0.454951 -0.588344 8 1 0 1.169265 -0.439828 1.160226 9 6 0 -0.096644 -1.928522 0.319526 10 1 0 -0.758975 -2.104576 1.152296 11 6 0 0.096644 -2.877550 -0.572070 12 1 0 -0.380470 -3.836384 -0.495902 13 1 0 0.733951 -2.741727 -1.427467 14 6 0 -0.096644 2.877550 -0.572070 15 1 0 0.380470 3.836384 -0.495902 16 1 0 -0.733951 2.741727 -1.427467 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129375 1.3832627 1.3538271 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.9139767447 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692267186 A.U. after 12 cycles Convg = 0.7223D-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 -0.001795302 -0.001693896 0.000541854 2 1 0.001042693 -0.000868816 -0.000422122 3 6 0.005126296 0.000046503 -0.000565284 4 1 -0.000974451 0.000338938 -0.000249813 5 1 -0.001163499 -0.000426482 0.000248136 6 6 -0.005112892 -0.000046422 -0.000675868 7 1 0.001157869 0.000426449 0.000273261 8 1 0.000979619 -0.000338907 -0.000228754 9 6 0.001783179 0.001693823 0.000580719 10 1 -0.001033335 0.000868872 -0.000444429 11 6 0.000611092 0.000104087 -0.001580394 12 1 0.000438379 -0.000404160 0.000870219 13 1 -0.000550703 -0.001011848 0.001186681 14 6 -0.000576819 -0.000103883 -0.001593236 15 1 -0.000457070 0.000404049 0.000860601 16 1 0.000524945 0.001011694 0.001198428 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126296 RMS 0.001361080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131277 RMS 0.000775740 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04499826D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733316 RMS(Int)= 0.00574799 Iteration 2 RMS(Cart)= 0.00786789 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004014 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R2 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R9 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R10 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R11 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R12 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R13 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A2 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A3 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A4 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A13 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A14 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A15 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A16 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A17 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A20 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 1.11077 -0.00054 -0.07367 -0.07682 -0.15052 0.96025 D2 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D3 -0.99092 -0.00038 -0.07280 -0.07731 -0.15011 -1.14104 D4 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D5 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D6 2.14131 -0.00030 -0.08091 -0.05859 -0.13947 2.00184 D7 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D8 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D9 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D10 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D11 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D12 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D13 3.09325 0.00043 -0.00794 -0.00731 -0.01527 3.07797 D14 3.13152 -0.00028 -0.00258 -0.02603 -0.02861 3.10292 D15 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D16 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D17 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D18 3.13152 -0.00028 -0.00258 -0.02603 -0.02861 3.10292 D19 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D20 -0.99092 -0.00038 -0.07280 -0.07731 -0.15011 -1.14104 D21 2.14131 -0.00030 -0.08091 -0.05859 -0.13947 2.00184 D22 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D23 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D24 1.11077 -0.00054 -0.07367 -0.07682 -0.15052 0.96025 D25 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D26 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D27 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D28 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D29 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.330434 0.001800 NO RMS Displacement 0.106910 0.001200 NO Predicted change in Energy=-3.230729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023615 -1.929348 0.476960 2 1 0 -0.565097 -2.179233 1.374615 3 6 0 0.553786 -0.537611 0.438662 4 1 0 1.182206 -0.380805 1.312866 5 1 0 1.179053 -0.410614 -0.437896 6 6 0 -0.560796 0.537569 0.426694 7 1 0 -1.166987 0.410686 -0.463179 8 1 0 -1.207949 0.380651 1.287102 9 6 0 0.015641 1.929300 0.477633 10 1 0 0.537610 2.179069 1.386805 11 6 0 -0.079035 2.821547 -0.484568 12 1 0 0.347457 3.802441 -0.392845 13 1 0 -0.601991 2.617376 -1.401126 14 6 0 0.091820 -2.821471 -0.483087 15 1 0 -0.336552 -3.802376 -0.400722 16 1 0 0.634449 -2.617182 -1.388111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077696 0.000000 3 C 1.507246 2.196094 0.000000 4 H 2.133243 2.508231 1.087995 0.000000 5 H 2.142411 3.074942 1.084177 1.751018 0.000000 6 C 2.525227 2.877427 1.548692 2.160270 2.161861 7 H 2.768921 3.232250 2.161861 3.049508 2.485775 8 H 2.719389 2.640819 2.160270 2.508649 3.049508 9 C 3.858848 4.245218 2.525227 2.719389 2.768921 10 H 4.245218 4.495654 2.877427 2.640819 3.232250 11 C 4.847537 5.357296 3.540729 3.882854 3.468693 12 H 5.809274 6.303737 4.423802 4.594105 4.294580 13 H 4.953224 5.541981 3.830742 4.420204 3.642617 14 C 1.315636 2.072454 2.505803 3.220440 2.645061 15 H 2.092006 2.416330 3.486539 4.117057 3.715170 16 H 2.093956 3.043577 2.769155 3.549182 2.463421 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.087995 1.751018 0.000000 9 C 1.507246 2.142411 2.133243 0.000000 10 H 2.196094 3.074942 2.508231 1.077696 0.000000 11 C 2.505803 2.645061 3.220440 1.315636 2.072454 12 H 3.486539 3.715170 4.117057 2.092006 2.416330 13 H 2.769155 2.463421 3.549182 2.093956 3.043577 14 C 3.540729 3.468693 3.882854 4.847537 5.357296 15 H 4.423802 4.294580 4.594105 5.809274 6.303737 16 H 3.830742 3.642617 4.420204 4.953224 5.541981 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074824 1.822762 0.000000 14 C 5.645605 6.629457 5.559247 0.000000 15 H 6.629457 7.635521 6.502652 1.073527 0.000000 16 H 5.559247 6.502652 5.378620 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046348 1.928867 0.347072 2 1 0 0.581513 2.171306 1.250538 3 6 0 -0.549824 0.545257 0.302450 4 1 0 -1.189760 0.397243 1.169807 5 1 0 -1.167289 0.426857 -0.580816 6 6 0 0.549824 -0.545257 0.302450 7 1 0 1.167289 -0.426857 -0.580816 8 1 0 1.189760 -0.397243 1.169807 9 6 0 -0.046348 -1.928867 0.347072 10 1 0 -0.581513 -2.171306 1.250538 11 6 0 0.046348 -2.822422 -0.614108 12 1 0 -0.394653 -3.797307 -0.527059 13 1 0 0.581948 -2.625590 -1.524952 14 6 0 -0.046348 2.822422 -0.614108 15 1 0 0.394653 3.797307 -0.527059 16 1 0 -0.581948 2.625590 -1.524952 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002289 1.4220077 1.3773742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3721790390 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692525859 A.U. after 12 cycles Convg = 0.3284D-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 0.000647521 -0.001094570 0.001794580 2 1 -0.000469974 0.000133243 -0.000720174 3 6 0.001998496 -0.000126705 -0.000183341 4 1 -0.000520776 -0.000209127 -0.000414951 5 1 -0.000533857 -0.000126780 -0.000027183 6 6 -0.001994070 0.000126731 -0.000226442 7 1 0.000534319 0.000126783 -0.000015631 8 1 0.000529616 0.000209179 -0.000403580 9 6 -0.000686128 0.001094339 0.001780318 10 1 0.000485417 -0.000133151 -0.000709873 11 6 -0.000990848 0.000941060 -0.000547089 12 1 0.000674546 -0.000357997 0.000007618 13 1 0.000293068 -0.000561862 0.000102308 14 6 0.001002433 -0.000940991 -0.000525684 15 1 -0.000674554 0.000357997 -0.000006905 16 1 -0.000295210 0.000561849 0.000096028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998496 RMS 0.000752488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833927 RMS 0.000448541 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= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.22977557D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81108 0.22202 -0.03311 Iteration 1 RMS(Cart)= 0.01280196 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018279 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R2 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R9 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R10 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R11 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R12 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R13 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A2 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A3 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A4 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.90444 -0.00017 0.00094 -0.00314 -0.00219 1.90225 A10 1.90444 -0.00017 0.00094 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A13 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A14 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A15 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A16 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A17 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A20 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 0.96025 0.00032 0.01978 -0.00223 0.01756 0.97780 D2 3.02204 0.00042 0.01738 0.00460 0.02199 3.04404 D3 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D4 -2.18006 -0.00023 0.01681 -0.02732 -0.01051 -2.19057 D5 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D6 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D7 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D8 -3.12699 -0.00063 -0.00675 -0.01434 -0.02107 3.13512 D9 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11758 D10 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D11 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D12 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D13 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D14 3.10292 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D15 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D16 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D17 1.06225 -0.00019 0.00633 -0.01150 -0.00517 1.05709 D18 3.10292 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D19 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D20 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D21 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D22 3.02204 0.00042 0.01738 0.00460 0.02199 3.04404 D23 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D24 0.96025 0.00032 0.01978 -0.00223 0.01756 0.97780 D25 -2.18006 -0.00023 0.01681 -0.02732 -0.01051 -2.19057 D26 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11758 D27 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D28 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D29 -3.12699 -0.00063 -0.00675 -0.01434 -0.02107 3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037245 0.001800 NO RMS Displacement 0.012898 0.001200 NO Predicted change in Energy=-8.917653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016197 -1.931525 0.482842 2 1 0 -0.572584 -2.182449 1.370394 3 6 0 0.557056 -0.535993 0.446975 4 1 0 1.183769 -0.376684 1.320702 5 1 0 1.178552 -0.406097 -0.431225 6 6 0 -0.564246 0.535950 0.434935 7 1 0 -1.166630 0.406168 -0.456499 8 1 0 -1.209681 0.376530 1.294902 9 6 0 0.008097 1.931477 0.483353 10 1 0 0.545186 2.182285 1.382747 11 6 0 -0.084189 2.814470 -0.488224 12 1 0 0.359991 3.788657 -0.412290 13 1 0 -0.606447 2.598937 -1.402430 14 6 0 0.097052 -2.814393 -0.486630 15 1 0 -0.348663 -3.788589 -0.420432 16 1 0 0.638931 -2.598743 -1.389316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 C 1.509111 2.199911 0.000000 4 H 2.135289 2.519530 1.086989 0.000000 5 H 2.142399 3.076968 1.083681 1.752181 0.000000 6 C 2.528060 2.874865 1.551298 2.161721 2.162181 7 H 2.769597 3.223565 2.162181 3.048881 2.481993 8 H 2.722309 2.638174 2.161721 2.509303 3.048881 9 C 3.863078 4.248343 2.528060 2.722309 2.769597 10 H 4.248343 4.505604 2.874865 2.638174 3.223565 11 C 4.844797 5.353708 3.537145 3.881159 3.459742 12 H 5.802004 6.300933 4.413589 4.586059 4.273916 13 H 4.942442 5.527328 3.821233 4.413008 3.627628 14 C 1.316114 2.072753 2.504861 3.223325 2.640568 15 H 2.091679 2.415964 3.485987 4.125650 3.711301 16 H 2.092689 3.042544 2.762898 3.546631 2.452922 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.086989 1.752181 0.000000 9 C 1.509111 2.142399 2.135289 0.000000 10 H 2.199911 3.076968 2.519530 1.077163 0.000000 11 C 2.504861 2.640568 3.223325 1.316114 2.072753 12 H 3.485987 3.711301 4.125650 2.091679 2.415964 13 H 2.762898 2.452922 3.546631 2.092689 3.042544 14 C 3.537145 3.459742 3.881159 4.844797 5.353708 15 H 4.413589 4.273916 4.586059 5.802004 6.300933 16 H 3.821233 3.627628 4.413008 4.942442 5.527328 11 12 13 14 15 11 C 0.000000 12 H 1.073360 0.000000 13 H 1.074700 1.824778 0.000000 14 C 5.631780 6.608701 5.535137 0.000000 15 H 6.608701 7.610316 6.467709 1.073360 0.000000 16 H 5.535137 6.467709 5.344812 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044081 1.931036 0.350595 2 1 0 0.594924 2.172828 1.244120 3 6 0 -0.551745 0.545168 0.308450 4 1 0 -1.190405 0.396342 1.175347 5 1 0 -1.165784 0.425464 -0.576419 6 6 0 0.551745 -0.545168 0.308450 7 1 0 1.165784 -0.425464 -0.576419 8 1 0 1.190405 -0.396342 1.175347 9 6 0 -0.044081 -1.931036 0.350595 10 1 0 -0.594924 -2.172828 1.244120 11 6 0 0.044081 -2.815545 -0.619986 12 1 0 -0.416939 -3.782247 -0.548916 13 1 0 0.579672 -2.608780 -1.528486 14 6 0 -0.044081 2.815545 -0.619986 15 1 0 0.416939 3.782247 -0.548916 16 1 0 -0.579672 2.608780 -1.528486 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517386 1.4261408 1.3802679 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3581628063 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692591465 A.U. after 10 cycles Convg = 0.3211D-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 -0.000611431 0.000339370 -0.000327613 2 1 0.000249858 -0.000014542 0.000025137 3 6 0.000873334 -0.000408152 0.000319586 4 1 -0.000006398 0.000001205 -0.000074917 5 1 -0.000058676 -0.000096338 -0.000004785 6 6 -0.000880033 0.000408112 0.000300703 7 1 0.000058765 0.000096338 -0.000003504 8 1 0.000008014 -0.000001196 -0.000074761 9 6 0.000618364 -0.000339328 -0.000314376 10 1 -0.000250343 0.000014539 0.000019737 11 6 0.000195994 -0.000095743 -0.000183478 12 1 -0.000201921 0.000115093 0.000096469 13 1 -0.000111102 0.000022413 0.000153152 14 6 -0.000191986 0.000095767 -0.000187655 15 1 0.000199790 -0.000115106 0.000100793 16 1 0.000107768 -0.000022433 0.000155513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880033 RMS 0.000280649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558634 RMS 0.000130259 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5199D+00 2.2772D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.21011493D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80232 0.21946 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599671 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 2.56D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R2 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R9 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R10 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R11 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R12 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R13 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A2 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A3 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A4 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A13 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A14 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A15 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A16 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A17 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A20 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D2 3.04404 -0.00007 0.01450 -0.00074 0.01376 3.05780 D3 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D4 -2.19057 0.00013 0.02284 0.00050 0.02334 -2.16723 D5 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D6 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D7 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D8 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D9 -3.11758 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D10 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D11 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D12 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D13 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D14 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D15 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D16 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D17 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D18 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D19 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D20 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D21 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D22 3.04404 -0.00007 0.01450 -0.00074 0.01376 3.05780 D23 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D24 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D25 -2.19057 0.00013 0.02284 0.00050 0.02334 -2.16723 D26 -3.11758 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D27 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D28 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D29 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.050375 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027710 -1.931868 0.477323 2 1 0 -0.598942 -2.177969 1.356544 3 6 0 0.554119 -0.539741 0.447588 4 1 0 1.179875 -0.387178 1.323023 5 1 0 1.178259 -0.412272 -0.429024 6 6 0 -0.561322 0.539698 0.435612 7 1 0 -1.166385 0.412343 -0.454292 8 1 0 -1.205839 0.387023 1.297308 9 6 0 0.019728 1.931820 0.478085 10 1 0 0.571838 2.177807 1.369469 11 6 0 -0.090898 2.820480 -0.486519 12 1 0 0.353214 3.794902 -0.412836 13 1 0 -0.633104 2.610783 -1.390274 14 6 0 0.103722 -2.820403 -0.484781 15 1 0 -0.341876 -3.794834 -0.420832 16 1 0 0.665320 -2.610591 -1.376589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.509114 2.199896 0.000000 4 H 2.135308 2.524332 1.086845 0.000000 5 H 2.141261 3.076424 1.083627 1.752227 0.000000 6 C 2.528858 2.869713 1.552270 2.162953 2.163327 7 H 2.767637 3.211049 2.163327 3.050085 2.485555 8 H 2.727199 2.636478 2.162953 2.508322 3.050085 9 C 3.863980 4.247919 2.528858 2.727199 2.767637 10 H 4.247919 4.510397 2.869713 2.636478 3.211049 11 C 4.849515 5.351587 3.546786 3.895943 3.473435 12 H 5.808045 6.301785 4.423779 4.602865 4.287339 13 H 4.948748 5.520718 3.835758 4.431326 3.652931 14 C 1.316212 2.072905 2.504713 3.216651 2.637581 15 H 2.091895 2.416485 3.486056 4.119330 3.708450 16 H 2.092354 3.042291 2.761957 3.535001 2.448181 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086845 1.752227 0.000000 9 C 1.509114 2.141261 2.135308 0.000000 10 H 2.199896 3.076424 2.524332 1.076987 0.000000 11 C 2.504713 2.637581 3.216651 1.316212 2.072905 12 H 3.486056 3.708450 4.119330 2.091895 2.416485 13 H 2.761957 2.448181 3.535001 2.092354 3.042291 14 C 3.546786 3.473435 3.895943 4.849515 5.351587 15 H 4.423779 4.287339 4.602865 5.808045 6.301785 16 H 3.835758 3.652931 4.431326 4.948748 5.520718 11 12 13 14 15 11 C 0.000000 12 H 1.073389 0.000000 13 H 1.074585 1.824923 0.000000 14 C 5.644239 6.620399 5.555233 0.000000 15 H 6.620399 7.621503 6.485103 1.073389 0.000000 16 H 5.555233 6.485103 5.380413 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053631 1.931245 0.345847 2 1 0 0.619077 2.168563 1.231201 3 6 0 -0.549329 0.548291 0.309741 4 1 0 -1.186790 0.405525 1.178357 5 1 0 -1.165865 0.430411 -0.573568 6 6 0 0.549329 -0.548291 0.309741 7 1 0 1.165865 -0.430411 -0.573568 8 1 0 1.186790 -0.405525 1.178357 9 6 0 -0.053631 -1.931245 0.345847 10 1 0 -0.619077 -2.168563 1.231201 11 6 0 0.053631 -2.821610 -0.617563 12 1 0 -0.406285 -3.789031 -0.548743 13 1 0 0.608747 -2.620427 -1.515397 14 6 0 -0.053631 2.821610 -0.617563 15 1 0 0.406285 3.789031 -0.548743 16 1 0 -0.608747 2.620427 -1.515397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161104 1.4212904 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2745549198 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles Convg = 0.2374D-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 0.000076658 0.000026800 -0.000131648 2 1 -0.000005165 0.000010802 0.000035268 3 6 -0.000017834 -0.000221029 -0.000044632 4 1 -0.000033548 0.000048093 0.000055515 5 1 -0.000021299 0.000047050 -0.000011537 6 6 0.000018793 0.000221035 -0.000044208 7 1 0.000021543 -0.000047049 -0.000011080 8 1 0.000032341 -0.000048100 0.000056221 9 6 -0.000073797 -0.000026783 -0.000133276 10 1 0.000004402 -0.000010807 0.000035370 11 6 0.000048104 -0.000091980 0.000100775 12 1 -0.000015943 0.000002746 -0.000001728 13 1 0.000004235 0.000009970 -0.000001644 14 6 -0.000050269 0.000091967 0.000099725 15 1 0.000015977 -0.000002745 -0.000001384 16 1 -0.000004198 -0.000009970 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221035 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127958 RMS 0.000038805 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5199D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42034190D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14673 0.05660 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331413 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 8.96D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R2 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R9 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R10 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R11 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R12 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R13 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A2 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A3 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A4 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A13 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A14 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A15 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A16 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A17 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A20 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D2 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D3 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D4 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D5 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D6 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D7 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D8 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D9 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D10 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D11 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D12 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D13 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D14 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D15 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D16 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D17 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D18 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D19 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D20 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D21 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D22 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D23 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D24 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D25 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D26 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D27 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D28 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D29 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010954 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025770 -1.931559 0.478197 2 1 0 -0.593214 -2.178139 1.359778 3 6 0 0.554707 -0.539166 0.446538 4 1 0 1.180635 -0.384874 1.321595 5 1 0 1.177993 -0.411445 -0.430648 6 6 0 -0.561887 0.539124 0.434549 7 1 0 -1.166083 0.411516 -0.455910 8 1 0 -1.206567 0.384719 1.295864 9 6 0 0.017769 1.931511 0.478917 10 1 0 0.566041 2.177977 1.372578 11 6 0 -0.089237 2.819798 -0.486279 12 1 0 0.353835 3.794564 -0.410916 13 1 0 -0.627537 2.609665 -1.392261 14 6 0 0.102056 -2.819721 -0.484577 15 1 0 -0.342538 -3.794496 -0.418927 16 1 0 0.659797 -2.609472 -1.378695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.135174 2.522658 1.086884 0.000000 5 H 2.141446 3.076363 1.083630 1.752447 0.000000 6 C 2.528556 2.870636 1.552300 2.162639 2.163176 7 H 2.768189 3.214221 2.163176 3.049729 2.484471 8 H 2.725436 2.636006 2.162639 2.508320 3.049729 9 C 3.863315 4.247169 2.528556 2.725436 2.768189 10 H 4.247169 4.507748 2.870636 2.636006 3.214221 11 C 4.848673 5.351756 3.545060 3.892416 3.471296 12 H 5.807160 6.301226 4.422307 4.599227 4.286039 13 H 4.948075 5.522496 3.833278 4.427388 3.648526 14 C 1.316095 2.072842 2.504555 3.217774 2.638246 15 H 2.091820 2.416451 3.485864 4.120073 3.709069 16 H 2.092276 3.042256 2.762007 3.537185 2.449213 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.508878 2.141446 2.135174 0.000000 10 H 2.199537 3.076363 2.522658 1.077023 0.000000 11 C 2.504555 2.638246 3.217774 1.316095 2.072842 12 H 3.485864 3.709069 4.120073 2.091820 2.416451 13 H 2.762007 2.449213 3.537185 2.092276 3.042256 14 C 3.545060 3.471296 3.892416 4.848673 5.351756 15 H 4.422307 4.286039 4.599227 5.807160 6.301226 16 H 3.833278 3.648526 4.427388 4.948075 5.522496 11 12 13 14 15 11 C 0.000000 12 H 1.073388 0.000000 13 H 1.074583 1.824860 0.000000 14 C 5.642763 6.619485 5.552876 0.000000 15 H 6.619485 7.620947 6.483971 1.073388 0.000000 16 H 5.552876 6.483971 5.375575 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 1.930963 0.346696 2 1 0 0.613455 2.168783 1.234369 3 6 0 -0.549880 0.547760 0.308680 4 1 0 -1.187544 0.403308 1.176917 5 1 0 -1.165567 0.429653 -0.575194 6 6 0 0.549880 -0.547760 0.308680 7 1 0 1.165567 -0.429653 -0.575194 8 1 0 1.187544 -0.403308 1.176917 9 6 0 -0.051799 -1.930963 0.346696 10 1 0 -0.613455 -2.168783 1.234369 11 6 0 0.051799 -2.820906 -0.617345 12 1 0 -0.407162 -3.788658 -0.546835 13 1 0 0.603054 -2.619261 -1.517448 14 6 0 -0.051799 2.820906 -0.617345 15 1 0 0.407162 3.788658 -0.546835 16 1 0 -0.603054 2.619261 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171204 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2979191226 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 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=4687432. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles Convg = 0.2525D-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 0.000007139 0.000028980 -0.000003075 2 1 0.000000796 0.000000061 0.000009027 3 6 0.000034382 -0.000069676 0.000000625 4 1 -0.000003107 0.000008323 0.000001243 5 1 -0.000003620 0.000010266 0.000006833 6 6 -0.000034388 0.000069676 -0.000000108 7 1 0.000003471 -0.000010267 0.000006908 8 1 0.000003080 -0.000008323 0.000001308 9 6 -0.000007070 -0.000028980 -0.000003232 10 1 -0.000000991 -0.000000062 0.000009007 11 6 0.000004311 0.000024677 -0.000006397 12 1 0.000001450 -0.000002783 -0.000003771 13 1 -0.000003028 0.000002075 -0.000004071 14 6 -0.000004172 -0.000024677 -0.000006491 15 1 -0.000001369 0.000002783 -0.000003801 16 1 0.000003115 -0.000002075 -0.000004005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069676 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055821 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37403099D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045912 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.44D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R2 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R10 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R11 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R12 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A2 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A3 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A4 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A13 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A14 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A15 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A16 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A17 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A20 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D2 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D3 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D4 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D5 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D6 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D7 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D8 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D9 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D10 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D11 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D12 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D13 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D14 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D15 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D16 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D17 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D18 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D19 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D20 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D21 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D22 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D23 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D24 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D25 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D26 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D27 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D28 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D29 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5523 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5396 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6999 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.7526 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6125 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.3056 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3737 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6829 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.0027 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.0027 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.7752 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3737 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A14 A(7,6,9) 110.3056 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.6125 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5396 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.7526 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6999 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8621 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8069 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3308 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 56.6059 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 175.0091 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -63.8164 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) -124.4214 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -6.0181 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 115.1563 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -0.2138 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 179.9562 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -179.1468 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 1.0232 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -61.1685 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 55.9854 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 176.8993 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 177.9177 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -64.9284 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 55.9854 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 60.7638 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 177.9177 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -61.1685 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -63.8164 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 115.1563 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 175.0091 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -6.0181 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 56.6059 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -124.4214 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) -179.1468 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) 1.0232 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.2138 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025770 -1.931559 0.478197 2 1 0 -0.593214 -2.178139 1.359778 3 6 0 0.554707 -0.539166 0.446538 4 1 0 1.180635 -0.384874 1.321595 5 1 0 1.177993 -0.411445 -0.430648 6 6 0 -0.561887 0.539124 0.434549 7 1 0 -1.166083 0.411516 -0.455910 8 1 0 -1.206567 0.384719 1.295864 9 6 0 0.017769 1.931511 0.478917 10 1 0 0.566041 2.177977 1.372578 11 6 0 -0.089237 2.819798 -0.486279 12 1 0 0.353835 3.794564 -0.410916 13 1 0 -0.627537 2.609665 -1.392261 14 6 0 0.102056 -2.819721 -0.484577 15 1 0 -0.342538 -3.794496 -0.418927 16 1 0 0.659797 -2.609472 -1.378695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.135174 2.522658 1.086884 0.000000 5 H 2.141446 3.076363 1.083630 1.752447 0.000000 6 C 2.528556 2.870636 1.552300 2.162639 2.163176 7 H 2.768189 3.214221 2.163176 3.049729 2.484471 8 H 2.725436 2.636006 2.162639 2.508320 3.049729 9 C 3.863315 4.247169 2.528556 2.725436 2.768189 10 H 4.247169 4.507748 2.870636 2.636006 3.214221 11 C 4.848673 5.351756 3.545060 3.892416 3.471296 12 H 5.807160 6.301226 4.422307 4.599227 4.286039 13 H 4.948075 5.522496 3.833278 4.427388 3.648526 14 C 1.316095 2.072842 2.504555 3.217774 2.638246 15 H 2.091820 2.416451 3.485864 4.120073 3.709069 16 H 2.092276 3.042256 2.762007 3.537185 2.449213 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.508878 2.141446 2.135174 0.000000 10 H 2.199537 3.076363 2.522658 1.077023 0.000000 11 C 2.504555 2.638246 3.217774 1.316095 2.072842 12 H 3.485864 3.709069 4.120073 2.091820 2.416451 13 H 2.762007 2.449213 3.537185 2.092276 3.042256 14 C 3.545060 3.471296 3.892416 4.848673 5.351756 15 H 4.422307 4.286039 4.599227 5.807160 6.301226 16 H 3.833278 3.648526 4.427388 4.948075 5.522496 11 12 13 14 15 11 C 0.000000 12 H 1.073388 0.000000 13 H 1.074583 1.824860 0.000000 14 C 5.642763 6.619485 5.552876 0.000000 15 H 6.619485 7.620947 6.483971 1.073388 0.000000 16 H 5.552876 6.483971 5.375575 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 1.930963 0.346696 2 1 0 0.613455 2.168783 1.234369 3 6 0 -0.549880 0.547760 0.308680 4 1 0 -1.187544 0.403308 1.176917 5 1 0 -1.165567 0.429653 -0.575194 6 6 0 0.549880 -0.547760 0.308680 7 1 0 1.165567 -0.429653 -0.575194 8 1 0 1.187544 -0.403308 1.176917 9 6 0 -0.051799 -1.930963 0.346696 10 1 0 -0.613455 -2.168783 1.234369 11 6 0 0.051799 -2.820906 -0.617345 12 1 0 -0.407162 -3.788658 -0.546835 13 1 0 0.603054 -2.619261 -1.517448 14 6 0 -0.051799 2.820906 -0.617345 15 1 0 0.407162 3.788658 -0.546835 16 1 0 -0.603054 2.619261 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171204 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269494 0.397885 0.272591 -0.048110 -0.047386 -0.081859 2 H 0.397885 0.460062 -0.040288 -0.000486 0.002134 -0.000070 3 C 0.272591 -0.040288 5.464907 0.385503 0.389223 0.233633 4 H -0.048110 -0.000486 0.385503 0.512173 -0.022514 -0.050094 5 H -0.047386 0.002134 0.389223 -0.022514 0.488041 -0.042666 6 C -0.081859 -0.000070 0.233633 -0.050094 -0.042666 5.464907 7 H 0.000413 0.000191 -0.042666 0.003074 -0.001121 0.389223 8 H 0.000337 0.001577 -0.050094 -0.000965 0.003074 0.385503 9 C 0.004570 -0.000063 -0.081859 0.000337 0.000413 0.272591 10 H -0.000063 0.000002 -0.000070 0.001577 0.000191 -0.040288 11 C -0.000035 0.000000 0.000823 0.000192 0.000842 -0.079776 12 H 0.000001 0.000000 -0.000068 0.000000 -0.000009 0.002631 13 H -0.000002 0.000000 0.000055 0.000004 0.000054 -0.001871 14 C 0.545288 -0.040748 -0.079776 0.000964 0.001737 0.000823 15 H -0.051328 -0.002132 0.002631 -0.000062 0.000057 -0.000068 16 H -0.054735 0.002314 -0.001871 0.000058 0.002201 0.000055 7 8 9 10 11 12 1 C 0.000413 0.000337 0.004570 -0.000063 -0.000035 0.000001 2 H 0.000191 0.001577 -0.000063 0.000002 0.000000 0.000000 3 C -0.042666 -0.050094 -0.081859 -0.000070 0.000823 -0.000068 4 H 0.003074 -0.000965 0.000337 0.001577 0.000192 0.000000 5 H -0.001121 0.003074 0.000413 0.000191 0.000842 -0.000009 6 C 0.389223 0.385503 0.272591 -0.040288 -0.079776 0.002631 7 H 0.488041 -0.022514 -0.047386 0.002134 0.001737 0.000057 8 H -0.022514 0.512173 -0.048110 -0.000486 0.000964 -0.000062 9 C -0.047386 -0.048110 5.269494 0.397885 0.545288 -0.051328 10 H 0.002134 -0.000486 0.397885 0.460062 -0.040748 -0.002132 11 C 0.001737 0.000964 0.545288 -0.040748 5.194367 0.396082 12 H 0.000057 -0.000062 -0.051328 -0.002132 0.396082 0.466465 13 H 0.002201 0.000058 -0.054735 0.002314 0.399774 -0.021613 14 C 0.000842 0.000192 -0.000035 0.000000 0.000000 0.000000 15 H -0.000009 0.000000 0.000001 0.000000 0.000000 0.000000 16 H 0.000054 0.000004 -0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000002 0.545288 -0.051328 -0.054735 2 H 0.000000 -0.040748 -0.002132 0.002314 3 C 0.000055 -0.079776 0.002631 -0.001871 4 H 0.000004 0.000964 -0.000062 0.000058 5 H 0.000054 0.001737 0.000057 0.002201 6 C -0.001871 0.000823 -0.000068 0.000055 7 H 0.002201 0.000842 -0.000009 0.000054 8 H 0.000058 0.000192 0.000000 0.000004 9 C -0.054735 -0.000035 0.000001 -0.000002 10 H 0.002314 0.000000 0.000000 0.000000 11 C 0.399774 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468200 0.000000 0.000000 0.000000 14 C 0.000000 5.194367 0.396082 0.399774 15 H 0.000000 0.396082 0.466465 -0.021613 16 H 0.000000 0.399774 -0.021613 0.468200 Mulliken atomic charges: 1 1 C -0.207061 2 H 0.219624 3 C -0.452674 4 H 0.218349 5 H 0.225730 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.207061 10 H 0.219624 11 C -0.419508 12 H 0.209976 13 H 0.205563 14 C -0.419508 15 H 0.209976 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012563 3 C -0.008595 6 C -0.008595 9 C 0.012563 11 C -0.003969 14 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6154 XYZ= 5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3767 YYYY= -982.8678 ZZZZ= -120.6280 XXXY= 10.8427 XXXZ= 0.0000 YYYX= 48.9398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9538 N-N= 2.132979191226D+02 E-N=-9.647767104140D+02 KE= 2.312831321819D+02 Symmetry A KE= 1.169401543589D+02 Symmetry B KE= 1.143429778230D+02 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C6H10|PM1510|27-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.0257703687,-1.9 31558714,0.478197454|H,-0.5932141096,-2.1781394883,1.3597779741|C,0.55 47070312,-0.5391664554,0.4465378177|H,1.1806351549,-0.3848737578,1.321 5951576|H,1.1779928127,-0.411444725,-0.4306482929|C,-0.5618872582,0.53 9123597,0.4345487761|H,-1.1660834101,0.4115159395,-0.4559099676|H,-1.2 065672906,0.3847188446,1.2958642984|C,0.0177690815,1.9315109492,0.4789 169556|H,0.5660411476,2.1779771604,1.3725784345|C,-0.0892365472,2.8197 979415,-0.4862785067|H,0.3538354047,3.7945638306,-0.4109163922|H,-0.62 75371893,2.6096648998,-1.3922610004|C,0.102056311,-2.819721287,-0.4845 765845|H,-0.3425384969,-3.7944962763,-0.4189266129|H,0.6597970939,-2.6 09472078,-1.3786952817||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692 6024|RMSD=2.525e-009|RMSF=1.824e-005|Dipole=-0.0008587,-0.0000051,0.07 95142|Quadrupole=-1.3535327,-0.0418929,1.3954256,1.3471341,-0.0296038, 0.0144556|PG=C02 [X(C6H10)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:49:06 2012.